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 3orv_1_A DATA FIRST_RESID 6 DATA SEQUENCE ADDALAALGA QLFVDPALSR NATQSCATCH DPARAFTDPR EGKAGLAVSV DATA SEQUENCE GDDGQSHGDR NTPTLGYAAL VPAFHRDANG KYKGGQFWDG RADDLKQQAG DATA SEQUENCE QPMLNPVEMA MPDRAAVAAR LRDDPAYRTG FEALFGKGVL DDPERAFDAA DATA SEQUENCE AEALAAYQAT GEFSPFDSKY DRVMRGEEKF TPLEEFGYTV FITWNCRLCH DATA SEQUENCE MQRKQGVAER ETFTNFEYHN IGLPVNETAR EASGLGADHV DHGLLARPGI DATA SEQUENCE EDPAQSGRFK VPSLRNVAVT GPYMHNGVFT DLRTAILFHN KYTSRRPEAK DATA SEQUENCE INPETGAPWG EPEVARNLSL AELQSGLMLD DGRVDALVAF LETLTDRRYE DATA SEQUENCE PLLE 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.543 177.584 -0.068 0.000 1.274 6 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 6 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 7 D N 0.723 121.092 120.400 -0.052 0.000 2.323 7 D HA 0.065 4.705 4.640 -0.000 0.000 0.209 7 D C 1.003 177.288 176.300 -0.026 0.000 0.973 7 D CA 0.842 54.815 54.000 -0.046 0.000 0.874 7 D CB 0.144 40.920 40.800 -0.040 0.000 0.930 7 D HN 0.371 nan 8.370 nan 0.000 0.521 8 D N 0.018 120.407 120.400 -0.019 0.000 2.104 8 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 8 D C 2.031 178.321 176.300 -0.016 0.000 0.994 8 D CA 1.222 55.218 54.000 -0.006 0.000 0.830 8 D CB -0.217 40.580 40.800 -0.006 0.000 0.959 8 D HN 0.203 nan 8.370 nan 0.000 0.452 9 A N 0.669 123.467 122.820 -0.037 0.000 1.877 9 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 9 A C 2.194 179.736 177.584 -0.070 0.000 1.186 9 A CA 1.188 53.194 52.037 -0.052 0.000 0.620 9 A CB -0.753 18.207 19.000 -0.067 0.000 0.822 9 A HN 0.265 nan 8.150 nan 0.000 0.443 10 L N -0.343 120.831 121.223 -0.082 0.000 2.056 10 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 10 L C 2.670 179.512 176.870 -0.047 0.000 1.078 10 L CA 2.169 56.957 54.840 -0.087 0.000 0.749 10 L CB -0.851 41.154 42.059 -0.090 0.000 0.901 10 L HN 0.337 nan 8.230 nan 0.000 0.433 11 A N -0.433 122.382 122.820 -0.009 0.000 1.902 11 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 11 A C 2.458 180.050 177.584 0.013 0.000 1.181 11 A CA 1.793 53.865 52.037 0.057 0.000 0.623 11 A CB -1.185 17.874 19.000 0.097 0.000 0.818 11 A HN 0.569 nan 8.150 nan 0.000 0.443 12 A N -0.497 122.313 122.820 -0.017 0.000 1.908 12 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 12 A C 2.119 179.648 177.584 -0.093 0.000 1.181 12 A CA 1.783 53.788 52.037 -0.053 0.000 0.627 12 A CB -0.623 18.362 19.000 -0.026 0.000 0.818 12 A HN 0.673 nan 8.150 nan 0.000 0.445 13 L N 0.184 121.353 121.223 -0.090 0.000 2.012 13 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 13 L C 2.409 179.210 176.870 -0.114 0.000 1.073 13 L CA 2.401 57.177 54.840 -0.106 0.000 0.748 13 L CB -1.132 40.787 42.059 -0.233 0.000 0.891 13 L HN 0.306 nan 8.230 nan 0.000 0.431 14 G N -1.306 107.415 108.800 -0.133 0.000 2.422 14 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 14 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 14 G C 1.588 176.276 174.900 -0.354 0.000 1.146 14 G CA 0.757 45.796 45.100 -0.102 0.000 0.769 14 G HN 0.644 nan 8.290 nan 0.000 0.547 15 A N -0.051 122.318 122.820 -0.753 0.000 1.969 15 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 15 A C 2.408 179.797 177.584 -0.325 0.000 1.169 15 A CA 1.740 53.049 52.037 -1.213 0.000 0.635 15 A CB -0.248 18.253 19.000 -0.832 0.000 0.810 15 A HN 0.325 nan 8.150 nan 0.000 0.445 16 Q N -0.150 119.584 119.800 -0.109 0.000 2.046 16 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 16 Q C 2.206 178.338 176.000 0.220 0.000 0.975 16 Q CA 1.271 57.135 55.803 0.101 0.000 0.836 16 Q CB -0.531 28.332 28.738 0.207 0.000 0.896 16 Q HN 0.714 nan 8.270 nan 0.000 0.428 17 L N -0.363 120.975 121.223 0.193 0.000 2.083 17 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 17 L C 2.334 179.315 176.870 0.184 0.000 1.083 17 L CA 0.959 55.894 54.840 0.159 0.000 0.752 17 L CB -0.505 41.577 42.059 0.039 0.000 0.899 17 L HN 0.098 nan 8.230 nan 0.000 0.433 18 F N 0.603 120.590 119.950 0.062 0.000 2.202 18 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 18 F C 1.897 177.803 175.800 0.177 0.000 1.082 18 F CA 1.514 59.608 58.000 0.158 0.000 1.313 18 F CB 0.122 39.301 39.000 0.299 0.000 1.024 18 F HN -0.045 nan 8.300 nan 0.000 0.495 19 V N -2.860 117.195 119.914 0.235 0.000 3.376 19 V HA 0.238 4.358 4.120 -0.000 0.000 0.313 19 V C -0.133 176.022 176.094 0.101 0.000 1.393 19 V CA -0.201 62.187 62.300 0.147 0.000 1.125 19 V CB -0.466 31.484 31.823 0.212 0.000 1.037 19 V HN 0.053 nan 8.190 nan 0.000 0.440 20 D N 3.161 123.631 120.400 0.116 0.000 2.339 20 D HA 0.333 4.973 4.640 -0.000 0.000 0.241 20 D C -1.521 174.829 176.300 0.083 0.000 1.183 20 D CA -2.141 51.937 54.000 0.129 0.000 0.859 20 D CB 2.180 43.124 40.800 0.240 0.000 1.067 20 D HN 0.229 nan 8.370 nan 0.000 0.484 21 P HA 0.046 nan 4.420 nan 0.000 0.245 21 P C 0.751 178.082 177.300 0.052 0.000 1.212 21 P CA 0.111 63.236 63.100 0.042 0.000 0.774 21 P CB 0.262 31.980 31.700 0.030 0.000 0.999 22 A N -0.138 122.728 122.820 0.077 0.000 2.172 22 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 22 A C 1.690 179.317 177.584 0.070 0.000 1.154 22 A CA 0.857 52.942 52.037 0.080 0.000 0.701 22 A CB -1.105 17.965 19.000 0.118 0.000 0.789 22 A HN 0.114 nan 8.150 nan 0.000 0.465 23 L N 0.385 121.646 121.223 0.064 0.000 2.599 23 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 23 L C 1.185 178.083 176.870 0.046 0.000 1.141 23 L CA 0.730 55.599 54.840 0.049 0.000 0.877 23 L CB -0.498 41.581 42.059 0.034 0.000 1.009 23 L HN 0.426 nan 8.230 nan 0.000 0.447 24 S N -2.113 113.610 115.700 0.039 0.000 2.578 24 S HA 0.409 4.879 4.470 -0.000 0.000 0.301 24 S C 1.128 175.745 174.600 0.029 0.000 1.091 24 S CA -0.823 57.397 58.200 0.032 0.000 1.032 24 S CB 1.980 65.193 63.200 0.022 0.000 1.064 24 S HN 0.178 nan 8.310 nan 0.000 0.508 25 R N 1.307 121.821 120.500 0.024 0.000 2.083 25 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 25 R C 0.510 176.819 176.300 0.016 0.000 1.137 25 R CA 1.642 57.754 56.100 0.019 0.000 0.951 25 R CB -0.340 29.968 30.300 0.014 0.000 0.851 25 R HN 0.728 nan 8.270 nan 0.000 0.434 26 N N -0.077 118.631 118.700 0.013 0.000 2.268 26 N HA 0.079 4.819 4.740 -0.000 0.000 0.204 26 N C -0.171 175.347 175.510 0.013 0.000 1.124 26 N CA 0.762 53.818 53.050 0.011 0.000 0.838 26 N CB 1.290 39.781 38.487 0.006 0.000 0.994 26 N HN 0.336 nan 8.380 nan 0.000 0.489 27 A N 0.556 123.387 122.820 0.018 0.000 2.822 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.287 27 A C 1.471 179.064 177.584 0.016 0.000 1.479 27 A CA 1.517 53.566 52.037 0.021 0.000 0.779 27 A CB -2.463 16.551 19.000 0.024 0.000 1.022 27 A HN 0.450 nan 8.150 nan 0.000 0.532 28 T N -3.303 111.257 114.554 0.010 0.000 3.023 28 T HA 0.437 4.787 4.350 -0.000 0.000 0.253 28 T C 0.374 175.075 174.700 0.001 0.000 1.038 28 T CA 0.950 63.053 62.100 0.004 0.000 0.962 28 T CB -0.011 68.856 68.868 -0.002 0.000 1.018 28 T HN 1.723 nan 8.240 nan 0.000 0.521 29 Q N 0.836 120.638 119.800 0.003 0.000 2.353 29 Q HA 0.627 4.967 4.340 -0.000 0.000 0.275 29 Q C -1.269 174.728 176.000 -0.006 0.000 1.029 29 Q CA -0.938 54.862 55.803 -0.005 0.000 0.848 29 Q CB 2.046 30.776 28.738 -0.014 0.000 1.390 29 Q HN 0.231 nan 8.270 nan 0.000 0.401 30 S N 0.299 115.986 115.700 -0.022 0.000 2.759 30 S HA 0.442 4.912 4.470 -0.000 0.000 0.310 30 S C 0.906 175.439 174.600 -0.112 0.000 1.123 30 S CA -0.348 57.821 58.200 -0.052 0.000 0.959 30 S CB 0.910 64.083 63.200 -0.046 0.000 1.172 30 S HN 0.871 nan 8.310 nan 0.000 0.539 31 C N 0.718 119.882 119.300 -0.227 0.000 2.403 31 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 31 C C 3.026 177.809 174.990 -0.346 0.000 1.248 31 C CA 1.251 60.074 59.018 -0.325 0.000 1.762 31 C CB -2.103 25.175 27.740 -0.770 0.000 2.014 31 C HN 0.958 nan 8.230 nan 0.000 0.486 32 A N 0.093 122.637 122.820 -0.460 0.000 2.119 32 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 32 A C 2.101 179.705 177.584 0.034 0.000 1.153 32 A CA 1.906 53.884 52.037 -0.097 0.000 0.692 32 A CB -0.721 18.347 19.000 0.113 0.000 0.799 32 A HN 0.591 nan 8.150 nan 0.000 0.458 33 T N -0.916 113.626 114.554 -0.021 0.000 2.708 33 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 33 T C 1.819 176.505 174.700 -0.024 0.000 1.037 33 T CA 1.826 63.919 62.100 -0.012 0.000 1.146 33 T CB -0.454 68.398 68.868 -0.025 0.000 0.865 33 T HN 0.589 nan 8.240 nan 0.000 0.435 34 C N 0.272 119.536 119.300 -0.061 0.000 2.512 34 C HA 0.115 4.575 4.460 -0.000 0.000 0.276 34 C C 1.116 175.984 174.990 -0.203 0.000 1.368 34 C CA -0.372 58.554 59.018 -0.153 0.000 1.755 34 C CB -0.718 26.879 27.740 -0.239 0.000 2.008 34 C HN 0.543 nan 8.230 nan 0.000 0.511 35 H N 1.329 120.483 119.070 0.140 0.000 2.556 35 H HA 0.206 4.761 4.556 -0.000 0.000 0.240 35 H C -0.737 174.812 175.328 0.367 0.000 1.543 35 H CA -0.064 56.174 56.048 0.317 0.000 1.287 35 H CB -0.166 29.884 29.762 0.481 0.000 1.529 35 H HN 0.363 nan 8.280 nan 0.000 0.553 36 D N 3.093 123.630 120.400 0.229 0.000 2.339 36 D HA 0.061 4.701 4.640 -0.000 0.000 0.256 36 D C -1.640 174.606 176.300 -0.090 0.000 1.214 36 D CA -2.145 51.916 54.000 0.103 0.000 0.877 36 D CB 1.862 42.675 40.800 0.022 0.000 1.111 36 D HN 0.149 nan 8.370 nan 0.000 0.478 37 P HA -0.091 nan 4.420 nan 0.000 0.221 37 P C 0.752 177.872 177.300 -0.299 0.000 1.145 37 P CA 0.906 63.606 63.100 -0.667 0.000 0.795 37 P CB 0.218 31.734 31.700 -0.307 0.000 0.775 38 A N -0.855 121.897 122.820 -0.114 0.000 2.119 38 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 38 A C 1.922 179.475 177.584 -0.052 0.000 1.152 38 A CA 0.735 52.768 52.037 -0.007 0.000 0.708 38 A CB -0.742 18.255 19.000 -0.004 0.000 0.805 38 A HN 0.052 nan 8.150 nan 0.000 0.460 39 R N -1.146 119.233 120.500 -0.202 0.000 2.816 39 R HA 0.438 4.778 4.340 -0.000 0.000 0.382 39 R C 0.384 176.404 176.300 -0.467 0.000 1.140 39 R CA 0.511 56.436 56.100 -0.292 0.000 1.050 39 R CB -0.229 29.985 30.300 -0.143 0.000 1.396 39 R HN 0.562 nan 8.270 nan 0.000 0.583 40 A N 0.649 122.911 122.820 -0.930 0.000 2.748 40 A HA -0.239 4.081 4.320 -0.000 0.000 0.297 40 A C 0.102 177.677 177.584 -0.015 0.000 1.508 40 A CA 1.173 52.803 52.037 -0.679 0.000 0.799 40 A CB -2.158 16.466 19.000 -0.627 0.000 1.011 40 A HN 0.736 nan 8.150 nan 0.000 0.500 41 F N -2.625 117.345 119.950 0.034 0.000 3.071 41 F HA -0.221 4.306 4.527 -0.000 0.000 0.295 41 F C 1.064 177.023 175.800 0.266 0.000 0.919 41 F CA 1.999 60.134 58.000 0.225 0.000 1.050 41 F CB -2.293 36.866 39.000 0.265 0.000 1.040 41 F HN 1.328 nan 8.300 nan 0.000 0.692 42 T N -4.574 110.103 114.554 0.205 0.000 2.724 42 T HA 0.632 4.982 4.350 -0.000 0.000 0.274 42 T C -0.903 173.809 174.700 0.020 0.000 0.984 42 T CA -0.784 61.387 62.100 0.119 0.000 1.024 42 T CB 2.678 71.589 68.868 0.072 0.000 1.320 42 T HN -0.039 nan 8.240 nan 0.000 0.555 43 D N 1.573 121.961 120.400 -0.020 0.000 2.427 43 D HA 0.415 5.055 4.640 -0.000 0.000 0.226 43 D C -1.431 174.844 176.300 -0.041 0.000 1.076 43 D CA -2.509 51.466 54.000 -0.043 0.000 0.849 43 D CB 1.671 42.432 40.800 -0.065 0.000 1.052 43 D HN 0.242 nan 8.370 nan 0.000 0.515 44 P HA -0.022 nan 4.420 nan 0.000 0.229 44 P C 0.066 177.346 177.300 -0.034 0.000 1.160 44 P CA 0.181 63.258 63.100 -0.038 0.000 0.777 44 P CB 0.435 32.115 31.700 -0.033 0.000 0.814 45 R N 1.070 121.549 120.500 -0.035 0.000 2.543 45 R HA 0.211 4.551 4.340 -0.000 0.000 0.277 45 R C 0.385 176.667 176.300 -0.029 0.000 1.074 45 R CA -0.234 55.847 56.100 -0.033 0.000 1.076 45 R CB 0.234 30.508 30.300 -0.042 0.000 0.993 45 R HN 0.029 nan 8.270 nan 0.000 0.459 46 E N 1.158 121.347 120.200 -0.019 0.000 2.167 46 E HA 0.256 4.606 4.350 -0.000 0.000 0.284 46 E C -0.255 176.351 176.600 0.010 0.000 1.016 46 E CA -0.189 56.207 56.400 -0.005 0.000 0.817 46 E CB 1.065 30.764 29.700 -0.002 0.000 1.080 46 E HN 0.659 nan 8.360 nan 0.000 0.397 47 G N 3.270 112.095 108.800 0.042 0.000 2.990 47 G HA2 0.128 4.088 3.960 -0.000 0.000 0.208 47 G HA3 0.128 4.088 3.960 -0.000 0.000 0.208 47 G C 0.162 175.172 174.900 0.183 0.000 1.334 47 G CA -0.578 44.607 45.100 0.142 0.000 1.024 47 G HN 0.557 nan 8.290 nan 0.000 0.574 48 K N -0.528 120.059 120.400 0.311 0.000 2.360 48 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 48 K C 1.512 178.096 176.600 -0.026 0.000 1.046 48 K CA 1.081 57.380 56.287 0.020 0.000 0.945 48 K CB 0.050 32.431 32.500 -0.198 0.000 0.750 48 K HN 0.312 nan 8.250 nan 0.000 0.464 49 A N 0.489 123.315 122.820 0.010 0.000 2.701 49 A HA 0.460 4.780 4.320 -0.000 0.000 0.297 49 A C 0.748 178.328 177.584 -0.005 0.000 1.197 49 A CA 0.198 52.224 52.037 -0.017 0.000 0.963 49 A CB -0.238 18.740 19.000 -0.037 0.000 1.175 49 A HN 0.322 nan 8.150 nan 0.000 0.531 50 G N -0.107 108.698 108.800 0.008 0.000 2.561 50 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.289 50 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.289 50 G C 0.394 175.291 174.900 -0.005 0.000 1.169 50 G CA 0.474 45.572 45.100 -0.002 0.000 0.980 50 G HN 0.701 nan 8.290 nan 0.000 0.550 51 L N 2.370 123.576 121.223 -0.028 0.000 2.628 51 L HA 0.580 4.920 4.340 -0.000 0.000 0.229 51 L C 2.852 179.693 176.870 -0.049 0.000 1.137 51 L CA 1.695 56.511 54.840 -0.040 0.000 0.909 51 L CB -0.068 41.955 42.059 -0.060 0.000 1.137 51 L HN 0.853 nan 8.230 nan 0.000 0.470 52 A N -0.461 122.330 122.820 -0.049 0.000 1.902 52 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 52 A C 0.988 178.547 177.584 -0.043 0.000 1.181 52 A CA 1.777 53.769 52.037 -0.074 0.000 0.623 52 A CB -0.286 18.659 19.000 -0.091 0.000 0.818 52 A HN 0.182 nan 8.150 nan 0.000 0.443 53 V N -4.443 115.474 119.914 0.006 0.000 3.078 53 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 53 V C -0.438 175.674 176.094 0.029 0.000 1.138 53 V CA -0.727 61.592 62.300 0.032 0.000 1.007 53 V CB 1.636 33.494 31.823 0.057 0.000 1.045 53 V HN 0.093 nan 8.190 nan 0.000 0.432 54 S N 0.869 116.569 115.700 0.000 0.000 2.608 54 S HA 0.768 5.238 4.470 -0.000 0.000 0.291 54 S C -0.338 174.168 174.600 -0.156 0.000 1.146 54 S CA -0.552 57.607 58.200 -0.068 0.000 1.043 54 S CB 1.722 64.888 63.200 -0.057 0.000 1.037 54 S HN 0.788 nan 8.310 nan 0.000 0.520 55 V N 2.224 121.988 119.914 -0.249 0.000 2.481 55 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 55 V C 1.048 177.044 176.094 -0.164 0.000 1.042 55 V CA -0.426 61.664 62.300 -0.349 0.000 0.928 55 V CB 1.240 32.813 31.823 -0.416 0.000 0.986 55 V HN 0.987 nan 8.190 nan 0.000 0.462 56 G N 1.826 110.558 108.800 -0.114 0.000 2.535 56 G HA2 0.184 4.144 3.960 -0.000 0.000 0.282 56 G HA3 0.184 4.144 3.960 -0.000 0.000 0.282 56 G C 0.618 175.493 174.900 -0.043 0.000 1.350 56 G CA 0.159 45.228 45.100 -0.051 0.000 1.039 56 G HN 0.784 nan 8.290 nan 0.000 0.509 57 D N -0.802 119.586 120.400 -0.019 0.000 2.182 57 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 57 D C 1.844 178.137 176.300 -0.012 0.000 0.986 57 D CA 1.640 55.633 54.000 -0.012 0.000 0.847 57 D CB -0.025 40.776 40.800 0.001 0.000 0.942 57 D HN 0.375 nan 8.370 nan 0.000 0.467 58 D N -1.258 119.136 120.400 -0.010 0.000 2.378 58 D HA 0.060 4.700 4.640 -0.000 0.000 0.227 58 D C 1.742 178.037 176.300 -0.010 0.000 1.012 58 D CA 0.958 54.954 54.000 -0.006 0.000 0.905 58 D CB -0.458 40.342 40.800 0.001 0.000 0.895 58 D HN 0.296 nan 8.370 nan 0.000 0.532 59 G N -0.081 108.704 108.800 -0.025 0.000 2.205 59 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.261 59 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.261 59 G C 0.967 175.853 174.900 -0.024 0.000 0.980 59 G CA 0.696 45.777 45.100 -0.031 0.000 0.632 59 G HN 0.527 nan 8.290 nan 0.000 0.533 60 Q N -0.688 119.111 119.800 -0.003 0.000 2.459 60 Q HA 0.321 4.661 4.340 -0.000 0.000 0.260 60 Q C 0.912 176.994 176.000 0.137 0.000 0.828 60 Q CA 0.370 56.209 55.803 0.060 0.000 0.987 60 Q CB 0.512 29.285 28.738 0.058 0.000 1.216 60 Q HN 0.312 nan 8.270 nan 0.000 0.558 61 S N 1.689 117.430 115.700 0.069 0.000 2.516 61 S HA 0.137 4.607 4.470 -0.000 0.000 0.282 61 S C -0.584 174.070 174.600 0.090 0.000 1.286 61 S CA -0.019 58.239 58.200 0.095 0.000 1.066 61 S CB 0.095 63.316 63.200 0.034 0.000 0.884 61 S HN 0.187 nan 8.310 nan 0.000 0.491 62 H N 0.648 119.707 119.070 -0.019 0.000 2.573 62 H HA 0.478 5.034 4.556 -0.000 0.000 0.351 62 H C 0.776 176.091 175.328 -0.020 0.000 1.163 62 H CA -0.892 55.144 56.048 -0.019 0.000 1.205 62 H CB 1.432 31.179 29.762 -0.024 0.000 1.605 62 H HN 0.721 nan 8.280 nan 0.000 0.525 63 G N -0.145 108.717 108.800 0.103 0.000 2.563 63 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.283 63 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.283 63 G C 0.152 175.081 174.900 0.048 0.000 1.309 63 G CA -0.087 45.047 45.100 0.058 0.000 1.022 63 G HN 0.676 nan 8.290 nan 0.000 0.501 64 D N -2.024 118.391 120.400 0.026 0.000 2.433 64 D HA 0.155 4.795 4.640 -0.000 0.000 0.211 64 D C 0.843 177.152 176.300 0.014 0.000 1.114 64 D CA -0.060 53.947 54.000 0.012 0.000 0.837 64 D CB 0.307 41.107 40.800 0.000 0.000 0.984 64 D HN 0.225 nan 8.370 nan 0.000 0.505 65 R N 0.140 120.659 120.500 0.032 0.000 2.854 65 R HA 0.323 4.663 4.340 -0.000 0.000 0.271 65 R C -0.544 175.777 176.300 0.035 0.000 0.994 65 R CA -0.871 55.227 56.100 -0.004 0.000 0.945 65 R CB 1.428 31.780 30.300 0.086 0.000 1.194 65 R HN 0.016 nan 8.270 nan 0.000 0.476 66 N N 0.623 119.303 118.700 -0.033 0.000 2.513 66 N HA 0.031 4.770 4.740 -0.000 0.000 0.268 66 N C -0.886 174.843 175.510 0.366 0.000 1.180 66 N CA 0.303 53.413 53.050 0.100 0.000 0.948 66 N CB 0.964 39.457 38.487 0.011 0.000 1.083 66 N HN 0.359 nan 8.380 nan 0.000 0.455 67 T N 5.354 120.050 114.554 0.236 0.000 2.799 67 T HA 0.193 4.543 4.350 -0.000 0.000 0.296 67 T C -2.073 172.813 174.700 0.310 0.000 0.947 67 T CA -0.656 61.585 62.100 0.235 0.000 1.141 67 T CB 1.039 69.909 68.868 0.005 0.000 0.891 67 T HN 0.522 nan 8.240 nan 0.000 0.533 68 P HA 0.211 nan 4.420 nan 0.000 0.282 68 P C 0.074 177.549 177.300 0.292 0.000 1.259 68 P CA -0.567 62.683 63.100 0.250 0.000 0.826 68 P CB 0.674 32.335 31.700 -0.064 0.000 1.064 69 T N 0.918 115.609 114.554 0.228 0.000 2.946 69 T HA 0.038 4.388 4.350 -0.000 0.000 0.312 69 T C 1.359 176.168 174.700 0.182 0.000 1.066 69 T CA 0.142 62.402 62.100 0.266 0.000 1.138 69 T CB -0.381 68.624 68.868 0.228 0.000 1.014 69 T HN 0.219 nan 8.240 nan 0.000 0.544 70 L N 3.636 124.966 121.223 0.178 0.000 2.567 70 L HA 0.289 4.629 4.340 -0.000 0.000 0.225 70 L C 1.802 178.657 176.870 -0.024 0.000 1.119 70 L CA -0.251 54.550 54.840 -0.065 0.000 0.871 70 L CB -0.558 41.339 42.059 -0.270 0.000 1.036 70 L HN 0.722 nan 8.230 nan 0.000 0.459 71 G N -1.255 107.635 108.800 0.150 0.000 2.305 71 G HA2 0.052 4.012 3.960 -0.000 0.000 0.243 71 G HA3 0.052 4.012 3.960 -0.000 0.000 0.243 71 G C -0.137 174.828 174.900 0.110 0.000 1.288 71 G CA 0.141 45.302 45.100 0.102 0.000 0.901 71 G HN 0.438 nan 8.290 nan 0.000 0.516 72 Y N -0.727 119.574 120.300 0.001 0.000 4.936 72 Y HA -0.350 4.200 4.550 0.000 0.000 0.260 72 Y C 2.280 178.191 175.900 0.018 0.000 0.928 72 Y CA 0.956 59.052 58.100 -0.008 0.000 1.869 72 Y CB -1.609 36.843 38.460 -0.012 0.000 1.344 72 Y HN 0.751 nan 8.280 nan 0.000 0.521 73 A N 0.300 123.134 122.820 0.023 0.000 2.067 73 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 73 A C 2.213 179.757 177.584 -0.067 0.000 1.158 73 A CA 1.532 53.555 52.037 -0.024 0.000 0.661 73 A CB -0.729 18.199 19.000 -0.120 0.000 0.801 73 A HN 0.816 nan 8.150 nan 0.000 0.452 74 A N -0.751 122.008 122.820 -0.102 0.000 2.121 74 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 74 A C 1.790 179.358 177.584 -0.027 0.000 1.154 74 A CA 1.118 53.091 52.037 -0.106 0.000 0.679 74 A CB -0.380 18.533 19.000 -0.144 0.000 0.795 74 A HN 0.431 nan 8.150 nan 0.000 0.458 75 L N -0.418 120.842 121.223 0.062 0.000 2.558 75 L HA 0.079 4.419 4.340 -0.000 0.000 0.225 75 L C 0.273 177.088 176.870 -0.092 0.000 1.128 75 L CA 0.059 54.963 54.840 0.107 0.000 0.868 75 L CB 0.224 42.478 42.059 0.325 0.000 1.006 75 L HN 0.070 nan 8.230 nan 0.000 0.454 76 V N 1.915 121.726 119.914 -0.171 0.000 2.572 76 V HA 0.135 4.255 4.120 -0.000 0.000 0.291 76 V C -1.675 174.152 176.094 -0.445 0.000 1.039 76 V CA -1.419 60.558 62.300 -0.538 0.000 1.055 76 V CB 0.203 31.900 31.823 -0.210 0.000 0.969 76 V HN 0.076 nan 8.190 nan 0.000 0.482 77 P HA 0.279 nan 4.420 nan 0.000 0.272 77 P C -0.365 176.901 177.300 -0.056 0.000 1.240 77 P CA -0.339 62.623 63.100 -0.229 0.000 0.791 77 P CB 0.618 32.231 31.700 -0.145 0.000 0.978 78 A N 1.827 124.651 122.820 0.007 0.000 2.445 78 A HA 0.150 4.470 4.320 -0.000 0.000 0.242 78 A C 0.045 177.790 177.584 0.269 0.000 1.075 78 A CA -0.324 51.776 52.037 0.106 0.000 0.777 78 A CB -0.673 18.369 19.000 0.071 0.000 1.013 78 A HN 0.526 nan 8.150 nan 0.000 0.493 79 F N 4.192 124.234 119.950 0.152 0.000 2.623 79 F HA 0.254 4.781 4.527 0.000 0.000 0.383 79 F C 0.981 176.945 175.800 0.274 0.000 1.077 79 F CA 1.674 59.789 58.000 0.192 0.000 1.268 79 F CB 0.262 39.330 39.000 0.114 0.000 1.053 79 F HN 0.783 nan 8.300 nan 0.000 0.571 80 H N 4.613 123.373 119.070 -0.517 0.000 2.967 80 H HA 0.352 4.908 4.556 -0.000 0.000 0.318 80 H C -1.589 173.503 175.328 -0.393 0.000 1.375 80 H CA -1.380 54.492 56.048 -0.293 0.000 1.132 80 H CB 0.951 30.651 29.762 -0.104 0.000 1.848 80 H HN 0.700 nan 8.280 nan 0.000 0.524 81 R N 1.587 121.942 120.500 -0.241 0.000 2.294 81 R HA 0.179 4.519 4.340 -0.000 0.000 0.319 81 R C -0.722 175.438 176.300 -0.233 0.000 0.984 81 R CA -0.461 55.385 56.100 -0.424 0.000 0.861 81 R CB 0.831 30.864 30.300 -0.445 0.000 1.104 81 R HN 0.793 nan 8.270 nan 0.000 0.451 82 D N 3.463 123.705 120.400 -0.264 0.000 2.411 82 D HA 0.070 4.710 4.640 -0.000 0.000 0.251 82 D C 0.647 176.900 176.300 -0.079 0.000 1.201 82 D CA -0.288 53.669 54.000 -0.070 0.000 0.996 82 D CB 0.922 41.703 40.800 -0.032 0.000 1.101 82 D HN 0.462 nan 8.370 nan 0.000 0.504 83 A N 0.301 123.104 122.820 -0.028 0.000 2.172 83 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 83 A C 1.381 178.935 177.584 -0.050 0.000 1.154 83 A CA 0.593 52.608 52.037 -0.035 0.000 0.701 83 A CB -0.666 18.326 19.000 -0.013 0.000 0.789 83 A HN 0.540 nan 8.150 nan 0.000 0.465 84 N N -0.490 118.175 118.700 -0.058 0.000 2.322 84 N HA 0.137 4.877 4.740 -0.000 0.000 0.194 84 N C 1.143 176.597 175.510 -0.094 0.000 1.126 84 N CA 0.919 53.934 53.050 -0.058 0.000 0.845 84 N CB 0.353 38.819 38.487 -0.035 0.000 0.976 84 N HN 0.583 nan 8.380 nan 0.000 0.475 85 G N 0.800 109.511 108.800 -0.149 0.000 2.162 85 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 85 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 85 G C -0.022 174.689 174.900 -0.315 0.000 0.976 85 G CA 0.153 45.119 45.100 -0.224 0.000 0.655 85 G HN 0.332 nan 8.290 nan 0.000 0.533 86 K N 0.160 120.401 120.400 -0.264 0.000 2.211 86 K HA 0.492 4.812 4.320 -0.000 0.000 0.275 86 K C -0.171 176.230 176.600 -0.332 0.000 1.024 86 K CA -0.744 55.410 56.287 -0.222 0.000 0.887 86 K CB 0.964 33.412 32.500 -0.086 0.000 1.084 86 K HN 0.251 nan 8.250 nan 0.000 0.463 87 Y N 1.916 122.132 120.300 -0.141 0.000 2.480 87 Y HA 0.097 4.647 4.550 -0.000 0.000 0.338 87 Y C 0.552 176.367 175.900 -0.142 0.000 1.220 87 Y CA 0.371 58.290 58.100 -0.302 0.000 1.430 87 Y CB 0.689 38.985 38.460 -0.273 0.000 1.311 87 Y HN 0.420 nan 8.280 nan 0.000 0.575 88 K N 0.833 121.084 120.400 -0.247 0.000 2.546 88 K HA 0.542 4.862 4.320 -0.000 0.000 0.264 88 K C -0.164 176.404 176.600 -0.053 0.000 0.937 88 K CA 0.044 56.296 56.287 -0.058 0.000 0.833 88 K CB 1.891 34.225 32.500 -0.276 0.000 1.378 88 K HN 0.873 nan 8.250 nan 0.000 0.432 89 G N 1.160 110.110 108.800 0.250 0.000 2.593 89 G HA2 0.184 4.144 3.960 -0.000 0.000 0.237 89 G HA3 0.184 4.144 3.960 -0.000 0.000 0.237 89 G C 0.302 175.470 174.900 0.447 0.000 1.312 89 G CA -0.220 45.015 45.100 0.225 0.000 0.896 89 G HN 1.620 nan 8.290 nan 0.000 0.574 90 G N -2.504 106.498 108.800 0.336 0.000 2.728 90 G HA2 0.419 4.379 3.960 -0.000 0.000 0.294 90 G HA3 0.419 4.379 3.960 -0.000 0.000 0.294 90 G C -0.563 174.458 174.900 0.201 0.000 1.342 90 G CA 0.738 46.050 45.100 0.353 0.000 0.866 90 G HN 1.590 nan 8.290 nan 0.000 0.534 91 Q N -1.152 118.723 119.800 0.124 0.000 2.451 91 Q HA 0.817 5.157 4.340 -0.000 0.000 0.281 91 Q C -0.208 175.833 176.000 0.069 0.000 1.099 91 Q CA -0.459 55.329 55.803 -0.025 0.000 0.806 91 Q CB 2.159 30.760 28.738 -0.228 0.000 1.419 91 Q HN 1.242 nan 8.270 nan 0.000 0.427 92 F N -1.799 118.203 119.950 0.087 0.000 2.183 92 F HA -0.213 4.314 4.527 -0.000 0.000 0.318 92 F C 0.296 176.230 175.800 0.223 0.000 1.269 92 F CA -0.282 57.804 58.000 0.142 0.000 0.912 92 F CB -0.683 38.419 39.000 0.170 0.000 4.135 92 F HN 0.756 nan 8.300 nan 0.000 0.137 93 W N 0.458 122.046 121.300 0.479 0.000 2.392 93 W HA -0.091 4.569 4.660 -0.000 0.000 0.279 93 W C 1.957 178.786 176.519 0.517 0.000 1.225 93 W CA 1.394 59.017 57.345 0.464 0.000 1.233 93 W CB -0.163 29.579 29.460 0.470 0.000 1.122 93 W HN 0.563 nan 8.180 nan 0.000 0.561 94 D N -1.734 119.024 120.400 0.597 0.000 2.363 94 D HA 0.179 4.819 4.640 -0.000 0.000 0.214 94 D C 1.683 178.115 176.300 0.221 0.000 1.093 94 D CA 0.446 54.638 54.000 0.320 0.000 0.837 94 D CB -0.476 40.364 40.800 0.067 0.000 0.948 94 D HN 0.073 nan 8.370 nan 0.000 0.507 95 G N 2.110 111.147 108.800 0.396 0.000 2.203 95 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.263 95 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.263 95 G C 1.113 175.946 174.900 -0.112 0.000 1.012 95 G CA 0.609 45.857 45.100 0.246 0.000 0.749 95 G HN 0.621 nan 8.290 nan 0.000 0.512 96 R N -0.477 120.036 120.500 0.021 0.000 2.280 96 R HA 0.491 4.831 4.340 -0.000 0.000 0.207 96 R C 1.164 177.476 176.300 0.021 0.000 1.043 96 R CA 1.047 57.100 56.100 -0.078 0.000 1.006 96 R CB 0.076 30.346 30.300 -0.051 0.000 0.885 96 R HN 1.002 nan 8.270 nan 0.000 0.467 97 A N 1.172 124.103 122.820 0.185 0.000 2.312 97 A HA 0.265 4.585 4.320 -0.000 0.000 0.326 97 A C -0.348 177.256 177.584 0.033 0.000 1.172 97 A CA -0.805 51.295 52.037 0.105 0.000 0.821 97 A CB 1.175 20.226 19.000 0.085 0.000 1.166 97 A HN 0.113 nan 8.150 nan 0.000 0.493 98 D N 0.479 120.901 120.400 0.036 0.000 2.178 98 D HA 0.022 4.662 4.640 -0.000 0.000 0.202 98 D C 0.159 176.522 176.300 0.104 0.000 0.974 98 D CA 2.153 56.215 54.000 0.103 0.000 0.841 98 D CB 0.185 41.045 40.800 0.101 0.000 0.953 98 D HN 0.815 nan 8.370 nan 0.000 0.478 99 D N -2.413 118.005 120.400 0.030 0.000 2.779 99 D HA 0.057 4.697 4.640 -0.000 0.000 0.331 99 D C 0.690 176.949 176.300 -0.069 0.000 1.331 99 D CA -0.665 53.328 54.000 -0.011 0.000 0.866 99 D CB 0.328 41.126 40.800 -0.004 0.000 1.409 99 D HN -0.129 nan 8.370 nan 0.000 0.486 100 L N -0.250 120.914 121.223 -0.099 0.000 2.093 100 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 100 L C 2.489 179.287 176.870 -0.120 0.000 1.085 100 L CA 0.891 55.644 54.840 -0.146 0.000 0.755 100 L CB -0.362 41.592 42.059 -0.176 0.000 0.904 100 L HN 0.451 nan 8.230 nan 0.000 0.435 101 K N 0.186 120.538 120.400 -0.081 0.000 2.009 101 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 101 K C 2.134 178.706 176.600 -0.047 0.000 1.049 101 K CA 1.694 57.945 56.287 -0.059 0.000 0.929 101 K CB -0.125 32.357 32.500 -0.029 0.000 0.714 101 K HN 0.299 nan 8.250 nan 0.000 0.440 102 Q N 0.162 119.948 119.800 -0.023 0.000 2.226 102 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 102 Q C 2.073 178.081 176.000 0.013 0.000 0.975 102 Q CA 1.193 57.004 55.803 0.013 0.000 0.866 102 Q CB 0.142 28.899 28.738 0.030 0.000 0.915 102 Q HN 0.330 nan 8.270 nan 0.000 0.440 103 Q N -0.254 119.510 119.800 -0.061 0.000 2.187 103 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 103 Q C 1.715 177.681 176.000 -0.056 0.000 0.957 103 Q CA 1.180 56.910 55.803 -0.121 0.000 0.857 103 Q CB -0.052 28.464 28.738 -0.369 0.000 0.929 103 Q HN 0.404 nan 8.270 nan 0.000 0.453 104 A N 0.141 122.910 122.820 -0.086 0.000 1.972 104 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 104 A C 2.184 179.712 177.584 -0.094 0.000 1.169 104 A CA 1.608 53.589 52.037 -0.094 0.000 0.635 104 A CB -0.869 18.057 19.000 -0.123 0.000 0.810 104 A HN 0.513 nan 8.150 nan 0.000 0.446 105 G N -1.274 107.458 108.800 -0.114 0.000 2.572 105 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 105 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 105 G C 1.490 176.540 174.900 0.250 0.000 1.133 105 G CA 0.634 45.663 45.100 -0.118 0.000 0.791 105 G HN 0.627 nan 8.290 nan 0.000 0.538 106 Q N 0.381 120.316 119.800 0.225 0.000 2.050 106 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 106 Q C -0.164 175.974 176.000 0.230 0.000 0.980 106 Q CA 1.419 57.382 55.803 0.267 0.000 0.840 106 Q CB -0.676 28.284 28.738 0.370 0.000 0.898 106 Q HN 0.376 nan 8.270 nan 0.000 0.424 107 P HA -0.113 nan 4.420 nan 0.000 0.221 107 P C 1.156 178.537 177.300 0.135 0.000 1.150 107 P CA 1.271 64.479 63.100 0.180 0.000 0.800 107 P CB -0.106 31.704 31.700 0.182 0.000 0.787 108 M N -1.178 118.509 119.600 0.145 0.000 2.117 108 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 108 M C 1.703 178.092 176.300 0.149 0.000 1.065 108 M CA 1.733 57.122 55.300 0.147 0.000 1.114 108 M CB -0.640 32.077 32.600 0.195 0.000 1.361 108 M HN -0.091 nan 8.290 nan 0.000 0.408 109 L N -0.886 120.438 121.223 0.169 0.000 2.607 109 L HA 0.108 4.448 4.340 -0.000 0.000 0.228 109 L C 0.687 177.594 176.870 0.062 0.000 1.123 109 L CA -0.401 54.498 54.840 0.098 0.000 0.890 109 L CB -0.540 41.565 42.059 0.077 0.000 1.103 109 L HN 0.199 nan 8.230 nan 0.000 0.468 110 N N 1.985 120.728 118.700 0.073 0.000 2.430 110 N HA 0.094 4.834 4.740 -0.000 0.000 0.265 110 N C -1.684 173.845 175.510 0.031 0.000 1.100 110 N CA -1.885 51.192 53.050 0.046 0.000 0.961 110 N CB 1.497 40.017 38.487 0.055 0.000 1.075 110 N HN -0.130 nan 8.380 nan 0.000 0.478 111 P HA -0.104 nan 4.420 nan 0.000 0.226 111 P C 1.098 178.404 177.300 0.009 0.000 1.153 111 P CA 0.761 63.866 63.100 0.010 0.000 0.777 111 P CB 0.175 31.876 31.700 0.001 0.000 0.794 112 V N -4.082 115.838 119.914 0.010 0.000 3.647 112 V HA 0.193 4.313 4.120 -0.000 0.000 0.279 112 V C 1.188 177.290 176.094 0.013 0.000 1.314 112 V CA 0.430 62.737 62.300 0.011 0.000 1.125 112 V CB -0.614 31.215 31.823 0.011 0.000 0.907 112 V HN -0.039 nan 8.190 nan 0.000 0.434 113 E N 0.136 120.350 120.200 0.024 0.000 3.658 113 E HA 0.356 4.706 4.350 -0.000 0.000 0.302 113 E C 1.512 178.128 176.600 0.026 0.000 0.845 113 E CA 0.073 56.491 56.400 0.029 0.000 1.239 113 E CB 0.088 29.824 29.700 0.060 0.000 2.708 113 E HN 0.291 nan 8.360 nan 0.000 0.533 114 M N 0.297 119.922 119.600 0.042 0.000 2.419 114 M HA 0.156 4.636 4.480 -0.000 0.000 0.264 114 M C 0.900 177.220 176.300 0.035 0.000 1.082 114 M CA 0.885 56.207 55.300 0.037 0.000 1.119 114 M CB 0.279 32.908 32.600 0.048 0.000 1.398 114 M HN 0.484 nan 8.290 nan 0.000 0.453 115 A N 0.191 123.033 122.820 0.037 0.000 2.905 115 A HA -0.156 4.164 4.320 -0.000 0.000 0.260 115 A C 0.351 177.950 177.584 0.025 0.000 1.398 115 A CA 0.402 52.454 52.037 0.026 0.000 0.840 115 A CB -2.023 16.986 19.000 0.015 0.000 1.059 115 A HN 0.422 nan 8.150 nan 0.000 0.647 116 M N -0.124 119.498 119.600 0.038 0.000 2.248 116 M HA 0.118 4.598 4.480 -0.000 0.000 0.345 116 M C -0.521 175.785 176.300 0.010 0.000 1.243 116 M CA -1.220 54.099 55.300 0.031 0.000 1.090 116 M CB -0.332 32.302 32.600 0.058 0.000 1.683 116 M HN 0.264 nan 8.290 nan 0.000 0.450 117 P HA -0.035 nan 4.420 nan 0.000 0.224 117 P C -0.586 176.687 177.300 -0.045 0.000 1.157 117 P CA 1.152 64.239 63.100 -0.020 0.000 0.799 117 P CB 0.265 31.953 31.700 -0.020 0.000 0.809 118 D N -3.439 116.924 120.400 -0.061 0.000 2.713 118 D HA 0.192 4.832 4.640 -0.000 0.000 0.306 118 D C 0.772 176.969 176.300 -0.172 0.000 1.299 118 D CA -0.886 53.040 54.000 -0.123 0.000 0.823 118 D CB 0.422 41.156 40.800 -0.110 0.000 1.353 118 D HN -0.346 nan 8.370 nan 0.000 0.447 119 R N -0.157 120.149 120.500 -0.323 0.000 2.096 119 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 119 R C 2.004 178.218 176.300 -0.145 0.000 1.127 119 R CA 1.705 57.567 56.100 -0.397 0.000 0.968 119 R CB -0.577 29.361 30.300 -0.603 0.000 0.861 119 R HN 0.531 nan 8.270 nan 0.000 0.440 120 A N 1.288 124.035 122.820 -0.121 0.000 1.978 120 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 120 A C 2.341 179.899 177.584 -0.043 0.000 1.170 120 A CA 1.791 53.786 52.037 -0.070 0.000 0.636 120 A CB -0.584 18.378 19.000 -0.063 0.000 0.810 120 A HN 0.416 nan 8.150 nan 0.000 0.448 121 A N -0.828 121.969 122.820 -0.037 0.000 1.968 121 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 121 A C 2.183 179.771 177.584 0.007 0.000 1.169 121 A CA 1.426 53.454 52.037 -0.014 0.000 0.638 121 A CB -0.674 18.320 19.000 -0.010 0.000 0.812 121 A HN 0.335 nan 8.150 nan 0.000 0.446 122 V N -0.012 119.920 119.914 0.030 0.000 2.295 122 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 122 V C 3.068 179.164 176.094 0.004 0.000 1.049 122 V CA 1.930 64.270 62.300 0.067 0.000 1.024 122 V CB -1.195 30.764 31.823 0.227 0.000 0.648 122 V HN 0.590 nan 8.190 nan 0.000 0.447 123 A N -0.010 122.802 122.820 -0.013 0.000 1.902 123 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 123 A C 2.421 179.967 177.584 -0.064 0.000 1.181 123 A CA 2.154 54.148 52.037 -0.072 0.000 0.623 123 A CB -0.791 18.170 19.000 -0.064 0.000 0.818 123 A HN 0.579 nan 8.150 nan 0.000 0.443 124 A N -0.530 122.271 122.820 -0.032 0.000 1.902 124 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 124 A C 2.248 179.831 177.584 -0.002 0.000 1.181 124 A CA 1.448 53.474 52.037 -0.018 0.000 0.623 124 A CB -0.431 18.562 19.000 -0.011 0.000 0.818 124 A HN 0.420 nan 8.150 nan 0.000 0.443 125 R N -0.402 120.103 120.500 0.008 0.000 2.092 125 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 125 R C 2.087 178.425 176.300 0.064 0.000 1.119 125 R CA 1.140 57.263 56.100 0.039 0.000 0.970 125 R CB -0.848 29.480 30.300 0.047 0.000 0.864 125 R HN 0.593 nan 8.270 nan 0.000 0.440 126 L N -0.077 121.145 121.223 -0.002 0.000 2.046 126 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 126 L C 2.684 179.576 176.870 0.036 0.000 1.077 126 L CA 1.294 56.119 54.840 -0.026 0.000 0.747 126 L CB -0.406 41.444 42.059 -0.348 0.000 0.896 126 L HN 0.109 nan 8.230 nan 0.000 0.432 127 R N -0.054 120.434 120.500 -0.020 0.000 2.235 127 R HA -0.124 4.216 4.340 -0.000 0.000 0.213 127 R C 1.246 177.566 176.300 0.035 0.000 1.059 127 R CA 0.889 56.987 56.100 -0.004 0.000 0.997 127 R CB 0.040 30.325 30.300 -0.025 0.000 0.884 127 R HN 0.288 nan 8.270 nan 0.000 0.462 128 D N 0.116 120.545 120.400 0.048 0.000 2.355 128 D HA -0.053 4.587 4.640 -0.000 0.000 0.218 128 D C -0.415 175.913 176.300 0.048 0.000 1.004 128 D CA 0.718 54.743 54.000 0.042 0.000 0.880 128 D CB 0.106 40.928 40.800 0.036 0.000 0.911 128 D HN 0.127 nan 8.370 nan 0.000 0.528 129 D N -0.185 120.265 120.400 0.082 0.000 2.414 129 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 129 D C -1.834 174.486 176.300 0.034 0.000 1.070 129 D CA -2.226 51.789 54.000 0.026 0.000 0.839 129 D CB 2.290 43.080 40.800 -0.017 0.000 1.079 129 D HN -0.178 nan 8.370 nan 0.000 0.521 130 P HA -0.125 nan 4.420 nan 0.000 0.216 130 P C 1.010 178.329 177.300 0.031 0.000 1.150 130 P CA 1.185 64.299 63.100 0.023 0.000 0.843 130 P CB 0.284 31.987 31.700 0.004 0.000 0.787 131 A N -1.704 121.095 122.820 -0.035 0.000 1.930 131 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 131 A C 2.127 179.777 177.584 0.109 0.000 1.175 131 A CA 1.280 53.297 52.037 -0.033 0.000 0.627 131 A CB -1.748 17.157 19.000 -0.159 0.000 0.815 131 A HN 0.225 nan 8.150 nan 0.000 0.443 132 Y N -0.829 119.566 120.300 0.159 0.000 2.286 132 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 132 Y C 2.819 178.910 175.900 0.319 0.000 1.124 132 Y CA 0.713 59.002 58.100 0.315 0.000 1.178 132 Y CB -0.099 38.531 38.460 0.283 0.000 1.010 132 Y HN 0.204 nan 8.280 nan 0.000 0.536 133 R N -0.253 120.427 120.500 0.301 0.000 2.083 133 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 133 R C 2.154 178.582 176.300 0.213 0.000 1.137 133 R CA 1.993 58.216 56.100 0.205 0.000 0.951 133 R CB -0.742 29.628 30.300 0.116 0.000 0.851 133 R HN 0.264 nan 8.270 nan 0.000 0.434 134 T N -0.258 114.401 114.554 0.175 0.000 2.643 134 T HA -0.106 4.244 4.350 -0.000 0.000 0.264 134 T C 1.869 176.663 174.700 0.157 0.000 1.045 134 T CA 1.562 63.741 62.100 0.133 0.000 1.155 134 T CB -0.548 68.370 68.868 0.084 0.000 0.863 134 T HN 0.524 nan 8.240 nan 0.000 0.420 135 G N 0.143 109.057 108.800 0.190 0.000 2.402 135 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 135 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 135 G C 1.323 176.307 174.900 0.140 0.000 1.162 135 G CA 0.291 45.469 45.100 0.129 0.000 0.777 135 G HN 0.421 nan 8.290 nan 0.000 0.539 136 F N 1.051 121.118 119.950 0.195 0.000 2.146 136 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 136 F C 2.815 178.774 175.800 0.265 0.000 1.096 136 F CA 1.516 59.675 58.000 0.266 0.000 1.275 136 F CB -0.094 38.995 39.000 0.148 0.000 1.008 136 F HN 0.171 nan 8.300 nan 0.000 0.480 137 E N -0.032 120.385 120.200 0.361 0.000 2.110 137 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 137 E C 2.353 179.048 176.600 0.158 0.000 0.988 137 E CA 0.919 57.459 56.400 0.234 0.000 0.804 137 E CB -0.327 29.470 29.700 0.161 0.000 0.745 137 E HN 0.378 nan 8.360 nan 0.000 0.458 138 A N 0.734 123.625 122.820 0.118 0.000 1.972 138 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 138 A C 2.055 179.631 177.584 -0.014 0.000 1.169 138 A CA 1.107 53.171 52.037 0.045 0.000 0.635 138 A CB -0.275 18.742 19.000 0.028 0.000 0.810 138 A HN 0.138 nan 8.150 nan 0.000 0.446 139 L N -3.453 117.745 121.223 -0.042 0.000 2.357 139 L HA 0.205 4.545 4.340 -0.000 0.000 0.211 139 L C 1.564 178.172 176.870 -0.437 0.000 1.075 139 L CA 0.441 55.098 54.840 -0.305 0.000 0.830 139 L CB 0.063 41.798 42.059 -0.541 0.000 0.996 139 L HN 0.369 nan 8.230 nan 0.000 0.467 140 F N -0.350 119.635 119.950 0.058 0.000 2.746 140 F HA 0.491 5.018 4.527 -0.000 0.000 0.313 140 F C 1.057 176.895 175.800 0.065 0.000 1.095 140 F CA 0.087 58.130 58.000 0.072 0.000 1.224 140 F CB 0.804 39.877 39.000 0.122 0.000 1.060 140 F HN -0.017 nan 8.300 nan 0.000 0.584 141 G N 1.301 110.222 108.800 0.201 0.000 2.640 141 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 141 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 141 G C -0.961 174.020 174.900 0.135 0.000 1.229 141 G CA -1.411 43.770 45.100 0.135 0.000 0.796 141 G HN 0.097 nan 8.290 nan 0.000 0.654 142 K N 0.375 120.831 120.400 0.094 0.000 2.524 142 K HA 0.432 4.752 4.320 -0.000 0.000 0.279 142 K C 1.659 178.300 176.600 0.069 0.000 0.993 142 K CA 2.253 58.587 56.287 0.078 0.000 1.030 142 K CB 0.200 32.734 32.500 0.057 0.000 0.891 142 K HN 2.361 nan 8.250 nan 0.000 0.488 143 G N 1.852 110.686 108.800 0.058 0.000 2.184 143 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 143 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 143 G C 0.808 175.722 174.900 0.025 0.000 0.975 143 G CA 0.380 45.502 45.100 0.035 0.000 0.642 143 G HN 0.581 nan 8.290 nan 0.000 0.536 144 V N 0.824 120.767 119.914 0.049 0.000 2.324 144 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 144 V C 2.569 178.620 176.094 -0.071 0.000 1.060 144 V CA 2.807 65.119 62.300 0.020 0.000 1.042 144 V CB -0.212 31.669 31.823 0.097 0.000 0.650 144 V HN 0.549 nan 8.190 nan 0.000 0.450 145 L N -0.331 120.837 121.223 -0.091 0.000 2.478 145 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 145 L C 1.896 178.705 176.870 -0.101 0.000 1.140 145 L CA 0.921 55.658 54.840 -0.171 0.000 0.842 145 L CB -0.538 41.406 42.059 -0.191 0.000 0.953 145 L HN 0.348 nan 8.230 nan 0.000 0.452 146 D N -0.642 119.726 120.400 -0.053 0.000 2.323 146 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 146 D C 0.605 176.884 176.300 -0.035 0.000 0.973 146 D CA 0.743 54.722 54.000 -0.035 0.000 0.874 146 D CB 0.161 40.952 40.800 -0.015 0.000 0.930 146 D HN 0.128 nan 8.370 nan 0.000 0.521 147 D N -0.079 120.298 120.400 -0.039 0.000 2.392 147 D HA 0.124 4.764 4.640 -0.000 0.000 0.228 147 D C -1.878 174.395 176.300 -0.044 0.000 1.074 147 D CA -2.213 51.767 54.000 -0.033 0.000 0.838 147 D CB 2.272 43.060 40.800 -0.019 0.000 1.067 147 D HN -0.182 nan 8.370 nan 0.000 0.511 148 P HA -0.119 nan 4.420 nan 0.000 0.216 148 P C 1.024 178.312 177.300 -0.019 0.000 1.150 148 P CA 0.938 64.011 63.100 -0.045 0.000 0.837 148 P CB 0.493 32.154 31.700 -0.065 0.000 0.786 149 E N -0.445 119.742 120.200 -0.022 0.000 2.106 149 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 149 E C 2.114 178.735 176.600 0.035 0.000 0.984 149 E CA 1.029 57.435 56.400 0.009 0.000 0.806 149 E CB -0.446 29.251 29.700 -0.006 0.000 0.750 149 E HN 0.334 nan 8.360 nan 0.000 0.458 150 R N 0.572 121.069 120.500 -0.006 0.000 2.073 150 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 150 R C 2.414 178.650 176.300 -0.106 0.000 1.120 150 R CA 1.046 57.124 56.100 -0.037 0.000 0.967 150 R CB -0.318 29.965 30.300 -0.028 0.000 0.862 150 R HN 0.103 nan 8.270 nan 0.000 0.436 151 A N 0.921 123.671 122.820 -0.117 0.000 1.865 151 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 151 A C 1.977 179.473 177.584 -0.147 0.000 1.191 151 A CA 1.363 53.266 52.037 -0.224 0.000 0.623 151 A CB -0.711 18.154 19.000 -0.225 0.000 0.826 151 A HN 0.345 nan 8.150 nan 0.000 0.444 152 F N 0.644 120.492 119.950 -0.170 0.000 2.113 152 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 152 F C 1.923 177.668 175.800 -0.091 0.000 1.103 152 F CA 2.068 59.999 58.000 -0.114 0.000 1.248 152 F CB -0.389 38.563 39.000 -0.079 0.000 0.999 152 F HN 0.375 nan 8.300 nan 0.000 0.475 153 D N -0.212 120.222 120.400 0.057 0.000 2.144 153 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 153 D C 2.179 178.389 176.300 -0.150 0.000 0.984 153 D CA 1.386 55.365 54.000 -0.035 0.000 0.834 153 D CB -0.185 40.624 40.800 0.015 0.000 0.955 153 D HN 0.303 nan 8.370 nan 0.000 0.465 154 A N 0.151 122.806 122.820 -0.275 0.000 1.929 154 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 154 A C 2.282 179.782 177.584 -0.140 0.000 1.176 154 A CA 1.632 53.336 52.037 -0.556 0.000 0.628 154 A CB -0.799 17.545 19.000 -1.093 0.000 0.816 154 A HN 0.292 nan 8.150 nan 0.000 0.444 155 A N 0.150 122.954 122.820 -0.027 0.000 1.877 155 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 155 A C 2.513 180.028 177.584 -0.115 0.000 1.186 155 A CA 2.083 54.125 52.037 0.009 0.000 0.620 155 A CB -1.069 17.859 19.000 -0.120 0.000 0.822 155 A HN 1.021 nan 8.150 nan 0.000 0.443 156 A N -0.335 122.347 122.820 -0.230 0.000 1.883 156 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 156 A C 1.960 179.493 177.584 -0.085 0.000 1.186 156 A CA 2.227 54.148 52.037 -0.194 0.000 0.624 156 A CB -0.611 18.246 19.000 -0.239 0.000 0.822 156 A HN 0.557 nan 8.150 nan 0.000 0.444 157 E N -0.047 120.132 120.200 -0.035 0.000 2.097 157 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 157 E C 2.046 178.673 176.600 0.044 0.000 1.000 157 E CA 1.684 58.109 56.400 0.041 0.000 0.804 157 E CB -0.397 29.408 29.700 0.175 0.000 0.740 157 E HN 0.528 nan 8.360 nan 0.000 0.454 158 A N 0.047 122.893 122.820 0.042 0.000 1.898 158 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 158 A C 2.260 179.849 177.584 0.009 0.000 1.181 158 A CA 1.244 53.285 52.037 0.006 0.000 0.620 158 A CB -0.653 18.293 19.000 -0.091 0.000 0.819 158 A HN 0.318 nan 8.150 nan 0.000 0.442 159 L N -0.777 120.448 121.223 0.005 0.000 2.083 159 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 159 L C 3.074 179.917 176.870 -0.045 0.000 1.083 159 L CA 1.041 55.908 54.840 0.045 0.000 0.752 159 L CB -0.434 41.648 42.059 0.038 0.000 0.899 159 L HN 0.441 nan 8.230 nan 0.000 0.433 160 A N -0.207 122.566 122.820 -0.079 0.000 1.930 160 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 160 A C 2.506 180.004 177.584 -0.143 0.000 1.175 160 A CA 1.560 53.515 52.037 -0.136 0.000 0.627 160 A CB -0.636 18.303 19.000 -0.101 0.000 0.815 160 A HN 0.395 nan 8.150 nan 0.000 0.443 161 A N -1.416 121.364 122.820 -0.067 0.000 1.902 161 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 161 A C 2.142 179.703 177.584 -0.038 0.000 1.181 161 A CA 1.679 53.687 52.037 -0.048 0.000 0.623 161 A CB -0.773 18.220 19.000 -0.012 0.000 0.818 161 A HN 0.711 nan 8.150 nan 0.000 0.443 162 Y N 0.768 120.960 120.300 -0.180 0.000 2.200 162 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 162 Y C 2.277 177.921 175.900 -0.427 0.000 1.137 162 Y CA 2.047 60.036 58.100 -0.186 0.000 1.163 162 Y CB -0.610 37.769 38.460 -0.135 0.000 0.988 162 Y HN 0.461 nan 8.280 nan 0.000 0.518 163 Q N -0.530 118.771 119.800 -0.831 0.000 2.437 163 Q HA -0.004 4.336 4.340 -0.000 0.000 0.210 163 Q C 1.688 177.178 176.000 -0.851 0.000 0.972 163 Q CA 0.779 55.652 55.803 -1.550 0.000 0.903 163 Q CB -0.130 27.896 28.738 -1.188 0.000 0.967 163 Q HN 0.536 nan 8.270 nan 0.000 0.486 164 A N 0.922 123.483 122.820 -0.432 0.000 2.379 164 A HA 0.087 4.407 4.320 -0.000 0.000 0.236 164 A C 0.846 178.357 177.584 -0.123 0.000 1.272 164 A CA -0.089 51.812 52.037 -0.226 0.000 0.886 164 A CB -0.169 18.745 19.000 -0.144 0.000 0.962 164 A HN 0.308 nan 8.150 nan 0.000 0.504 165 T N -4.501 109.985 114.554 -0.113 0.000 2.847 165 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 165 T C 1.472 176.175 174.700 0.006 0.000 0.984 165 T CA 0.089 62.181 62.100 -0.015 0.000 0.988 165 T CB 1.306 70.196 68.868 0.038 0.000 1.040 165 T HN 0.271 nan 8.240 nan 0.000 0.528 166 G N -0.182 108.631 108.800 0.022 0.000 2.450 166 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 166 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 166 G C 1.248 176.133 174.900 -0.024 0.000 1.130 166 G CA 1.060 46.175 45.100 0.026 0.000 0.760 166 G HN 0.973 nan 8.290 nan 0.000 0.557 167 E N -0.103 120.073 120.200 -0.039 0.000 2.130 167 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 167 E C 1.777 178.224 176.600 -0.256 0.000 0.998 167 E CA 1.234 57.555 56.400 -0.132 0.000 0.806 167 E CB -0.420 29.191 29.700 -0.149 0.000 0.738 167 E HN 0.464 nan 8.360 nan 0.000 0.459 168 F N -0.224 119.528 119.950 -0.331 0.000 2.619 168 F HA 0.274 4.801 4.527 -0.000 0.000 0.293 168 F C 0.783 176.206 175.800 -0.628 0.000 1.119 168 F CA 0.329 58.060 58.000 -0.449 0.000 1.445 168 F CB 0.672 39.286 39.000 -0.642 0.000 1.119 168 F HN -0.175 nan 8.300 nan 0.000 0.573 169 S N 1.113 116.551 115.700 -0.436 0.000 2.128 169 S HA 0.209 4.679 4.470 -0.000 0.000 0.157 169 S C -1.922 172.484 174.600 -0.324 0.000 1.650 169 S CA -0.755 56.918 58.200 -0.878 0.000 1.269 169 S CB 0.722 63.667 63.200 -0.425 0.000 1.227 169 S HN -0.009 nan 8.310 nan 0.000 0.405 170 P HA 0.160 nan 4.420 nan 0.000 0.235 170 P C 0.117 177.601 177.300 0.307 0.000 1.177 170 P CA 0.189 63.337 63.100 0.079 0.000 0.785 170 P CB -0.307 31.404 31.700 0.019 0.000 0.885 171 F N 1.193 121.345 119.950 0.337 0.000 3.074 171 F HA -0.185 4.342 4.527 -0.000 0.000 0.287 171 F C 0.133 176.036 175.800 0.170 0.000 0.932 171 F CA 1.005 59.180 58.000 0.290 0.000 0.995 171 F CB -2.449 36.692 39.000 0.235 0.000 0.966 171 F HN 0.141 nan 8.300 nan 0.000 0.721 172 D N -1.344 119.200 120.400 0.239 0.000 2.571 172 D HA 0.206 4.846 4.640 -0.000 0.000 0.239 172 D C 0.530 176.894 176.300 0.105 0.000 1.267 172 D CA 0.513 54.599 54.000 0.142 0.000 0.823 172 D CB -0.248 40.602 40.800 0.084 0.000 1.056 172 D HN 0.234 nan 8.370 nan 0.000 0.494 173 S N -0.518 115.264 115.700 0.137 0.000 2.600 173 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 173 S C 1.323 175.978 174.600 0.092 0.000 1.325 173 S CA -0.578 57.684 58.200 0.104 0.000 1.002 173 S CB 2.288 65.549 63.200 0.102 0.000 0.921 173 S HN 0.135 nan 8.310 nan 0.000 0.554 174 K N 0.372 120.816 120.400 0.073 0.000 2.059 174 K HA -0.283 4.037 4.320 -0.000 0.000 0.212 174 K C 1.983 178.623 176.600 0.067 0.000 1.050 174 K CA 2.118 58.442 56.287 0.062 0.000 0.927 174 K CB -0.668 31.887 32.500 0.092 0.000 0.714 174 K HN 0.781 nan 8.250 nan 0.000 0.447 175 Y N 1.851 122.181 120.300 0.050 0.000 2.128 175 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 175 Y C 1.736 177.657 175.900 0.035 0.000 1.154 175 Y CA 2.201 60.360 58.100 0.099 0.000 1.149 175 Y CB -0.290 38.247 38.460 0.127 0.000 0.976 175 Y HN 0.237 nan 8.280 nan 0.000 0.505 176 D N 0.126 120.566 120.400 0.067 0.000 2.123 176 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 176 D C 2.190 178.426 176.300 -0.108 0.000 0.992 176 D CA 1.628 55.628 54.000 0.000 0.000 0.833 176 D CB -0.288 40.636 40.800 0.206 0.000 0.954 176 D HN 0.496 nan 8.370 nan 0.000 0.455 177 R N 0.505 120.957 120.500 -0.080 0.000 2.092 177 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 177 R C 2.482 178.665 176.300 -0.197 0.000 1.119 177 R CA 0.535 56.572 56.100 -0.104 0.000 0.970 177 R CB -0.287 29.975 30.300 -0.064 0.000 0.864 177 R HN 0.089 nan 8.270 nan 0.000 0.440 178 V N 1.071 120.794 119.914 -0.319 0.000 2.379 178 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 178 V C 2.354 178.183 176.094 -0.441 0.000 1.044 178 V CA 1.415 63.425 62.300 -0.483 0.000 1.036 178 V CB -0.292 30.954 31.823 -0.963 0.000 0.664 178 V HN 0.260 nan 8.190 nan 0.000 0.453 179 M N -0.349 118.955 119.600 -0.492 0.000 2.279 179 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 179 M C 2.081 178.256 176.300 -0.209 0.000 1.062 179 M CA 1.546 56.622 55.300 -0.373 0.000 1.099 179 M CB -1.154 31.177 32.600 -0.449 0.000 1.394 179 M HN 0.298 nan 8.290 nan 0.000 0.426 180 R N -0.327 120.067 120.500 -0.176 0.000 2.313 180 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 180 R C 1.018 177.258 176.300 -0.100 0.000 0.958 180 R CA 0.560 56.595 56.100 -0.108 0.000 1.047 180 R CB -0.080 30.174 30.300 -0.077 0.000 0.955 180 R HN 0.565 nan 8.270 nan 0.000 0.481 181 G N 1.671 110.392 108.800 -0.132 0.000 2.176 181 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 181 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 181 G C 0.435 175.280 174.900 -0.092 0.000 1.024 181 G CA 0.482 45.515 45.100 -0.112 0.000 0.755 181 G HN 0.437 nan 8.290 nan 0.000 0.507 182 E N -0.092 120.048 120.200 -0.099 0.000 2.230 182 E HA 0.135 4.485 4.350 -0.000 0.000 0.192 182 E C 1.223 177.776 176.600 -0.078 0.000 0.987 182 E CA 1.247 57.602 56.400 -0.075 0.000 0.841 182 E CB 0.154 29.817 29.700 -0.063 0.000 0.783 182 E HN 0.894 nan 8.360 nan 0.000 0.481 183 E N -0.480 119.652 120.200 -0.114 0.000 2.456 183 E HA 0.418 4.768 4.350 -0.000 0.000 0.278 183 E C -0.927 175.574 176.600 -0.164 0.000 1.034 183 E CA -0.988 55.347 56.400 -0.108 0.000 0.846 183 E CB 1.280 30.929 29.700 -0.085 0.000 1.460 183 E HN -0.226 nan 8.360 nan 0.000 0.463 184 K N 0.673 120.997 120.400 -0.127 0.000 2.318 184 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 184 K C -0.651 175.901 176.600 -0.080 0.000 0.942 184 K CA -0.759 55.443 56.287 -0.142 0.000 0.808 184 K CB 1.661 34.136 32.500 -0.041 0.000 1.189 184 K HN 0.372 nan 8.250 nan 0.000 0.428 185 F N 1.453 121.411 119.950 0.013 0.000 2.589 185 F HA -0.072 4.455 4.527 -0.000 0.000 0.352 185 F C 1.889 177.718 175.800 0.047 0.000 1.168 185 F CA 0.024 58.048 58.000 0.041 0.000 1.353 185 F CB 0.467 39.509 39.000 0.069 0.000 1.116 185 F HN 0.531 nan 8.300 nan 0.000 0.608 186 T N 0.188 114.915 114.554 0.288 0.000 2.802 186 T HA 0.097 4.447 4.350 -0.000 0.000 0.305 186 T C -1.860 172.943 174.700 0.172 0.000 1.053 186 T CA -1.425 60.779 62.100 0.173 0.000 1.058 186 T CB 0.980 69.922 68.868 0.123 0.000 0.988 186 T HN 0.273 nan 8.240 nan 0.000 0.539 187 P HA -0.112 nan 4.420 nan 0.000 0.216 187 P C 1.704 179.087 177.300 0.139 0.000 1.157 187 P CA 0.536 63.706 63.100 0.116 0.000 0.880 187 P CB -0.088 31.657 31.700 0.074 0.000 0.791 188 L N 0.050 121.347 121.223 0.123 0.000 2.046 188 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 188 L C 2.055 178.977 176.870 0.087 0.000 1.077 188 L CA 1.913 56.836 54.840 0.139 0.000 0.747 188 L CB -1.337 40.777 42.059 0.093 0.000 0.896 188 L HN -0.050 nan 8.230 nan 0.000 0.432 189 E N -0.703 119.523 120.200 0.043 0.000 2.085 189 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 189 E C 2.065 178.516 176.600 -0.249 0.000 0.994 189 E CA 1.439 57.785 56.400 -0.090 0.000 0.801 189 E CB -0.155 29.511 29.700 -0.056 0.000 0.743 189 E HN 0.624 nan 8.360 nan 0.000 0.453 190 E N 0.183 120.354 120.200 -0.048 0.000 2.072 190 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 190 E C 1.887 178.555 176.600 0.114 0.000 0.985 190 E CA 0.625 57.056 56.400 0.053 0.000 0.801 190 E CB -0.097 29.760 29.700 0.261 0.000 0.750 190 E HN 0.162 nan 8.360 nan 0.000 0.452 191 F N 1.367 121.300 119.950 -0.028 0.000 2.120 191 F HA -0.092 4.435 4.527 0.000 0.000 0.300 191 F C 1.984 177.725 175.800 -0.098 0.000 1.095 191 F CA 1.919 59.894 58.000 -0.042 0.000 1.249 191 F CB -1.013 37.970 39.000 -0.030 0.000 0.995 191 F HN 0.061 nan 8.300 nan 0.000 0.480 192 G N -1.166 107.511 108.800 -0.205 0.000 2.421 192 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.216 192 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.216 192 G C 1.662 176.328 174.900 -0.390 0.000 1.171 192 G CA 0.959 45.871 45.100 -0.312 0.000 0.775 192 G HN 0.478 nan 8.290 nan 0.000 0.543 193 Y N 2.130 121.984 120.300 -0.743 0.000 2.128 193 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 193 Y C 3.056 178.700 175.900 -0.426 0.000 1.154 193 Y CA 2.042 59.464 58.100 -1.130 0.000 1.149 193 Y CB -0.660 37.239 38.460 -0.935 0.000 0.976 193 Y HN 0.199 nan 8.280 nan 0.000 0.505 194 T N -0.297 114.099 114.554 -0.263 0.000 2.746 194 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 194 T C 2.139 176.779 174.700 -0.100 0.000 1.039 194 T CA 1.643 63.648 62.100 -0.158 0.000 1.142 194 T CB -0.749 68.162 68.868 0.071 0.000 0.866 194 T HN 0.205 nan 8.240 nan 0.000 0.444 195 V N 0.915 120.729 119.914 -0.166 0.000 2.295 195 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 195 V C 1.971 177.987 176.094 -0.129 0.000 1.049 195 V CA 1.586 63.754 62.300 -0.220 0.000 1.024 195 V CB -0.741 30.690 31.823 -0.654 0.000 0.648 195 V HN 0.412 nan 8.190 nan 0.000 0.447 196 F N 1.229 120.978 119.950 -0.336 0.000 2.120 196 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 196 F C 2.033 177.749 175.800 -0.140 0.000 1.095 196 F CA 2.351 60.212 58.000 -0.232 0.000 1.249 196 F CB -0.094 38.709 39.000 -0.328 0.000 0.995 196 F HN 0.270 nan 8.300 nan 0.000 0.480 197 I N -2.501 118.008 120.570 -0.102 0.000 3.728 197 I HA 0.084 4.254 4.170 -0.000 0.000 0.307 197 I C 1.432 177.506 176.117 -0.070 0.000 1.276 197 I CA 1.152 62.384 61.300 -0.112 0.000 1.285 197 I CB -0.677 37.188 38.000 -0.225 0.000 1.038 197 I HN 0.194 nan 8.210 nan 0.000 0.445 198 T N -4.063 110.497 114.554 0.011 0.000 2.969 198 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 198 T C 0.374 175.110 174.700 0.059 0.000 1.021 198 T CA -0.319 61.810 62.100 0.049 0.000 1.003 198 T CB -0.183 68.740 68.868 0.092 0.000 1.040 198 T HN 0.381 nan 8.240 nan 0.000 0.492 199 W N 3.357 124.564 121.300 -0.155 0.000 2.169 199 W HA 0.440 5.100 4.660 -0.000 0.000 0.447 199 W C 1.677 178.086 176.519 -0.184 0.000 1.829 199 W CA -0.617 56.639 57.345 -0.148 0.000 2.025 199 W CB 0.330 29.698 29.460 -0.153 0.000 1.542 199 W HN 0.102 nan 8.180 nan 0.000 0.727 200 N N -0.372 118.388 118.700 0.101 0.000 2.453 200 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 200 N C 1.177 176.624 175.510 -0.106 0.000 1.041 200 N CA 1.466 54.505 53.050 -0.018 0.000 0.900 200 N CB -1.377 37.116 38.487 0.010 0.000 0.961 200 N HN 0.324 nan 8.380 nan 0.000 0.443 201 C N 1.412 120.589 119.300 -0.206 0.000 2.403 201 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 201 C C 2.619 177.344 174.990 -0.442 0.000 1.248 201 C CA 1.055 59.825 59.018 -0.414 0.000 1.762 201 C CB -1.222 25.931 27.740 -0.978 0.000 2.014 201 C HN 0.636 nan 8.230 nan 0.000 0.486 202 R N 1.461 121.709 120.500 -0.421 0.000 2.237 202 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 202 R C 1.637 177.875 176.300 -0.103 0.000 1.080 202 R CA 1.294 57.262 56.100 -0.219 0.000 0.995 202 R CB -0.562 29.658 30.300 -0.133 0.000 0.875 202 R HN 0.489 nan 8.270 nan 0.000 0.462 203 L N -0.143 121.013 121.223 -0.112 0.000 2.395 203 L HA -0.008 4.332 4.340 -0.000 0.000 0.218 203 L C 1.529 178.336 176.870 -0.105 0.000 1.130 203 L CA 0.381 55.172 54.840 -0.082 0.000 0.826 203 L CB 0.061 42.074 42.059 -0.077 0.000 0.941 203 L HN 0.326 nan 8.230 nan 0.000 0.451 204 C N -2.895 116.315 119.300 -0.149 0.000 2.709 204 C HA 0.127 4.587 4.460 -0.000 0.000 0.504 204 C C 1.583 176.442 174.990 -0.219 0.000 1.338 204 C CA -0.394 58.477 59.018 -0.244 0.000 2.606 204 C CB -0.037 27.441 27.740 -0.437 0.000 3.196 204 C HN 0.345 nan 8.230 nan 0.000 0.538 205 H N 0.978 120.043 119.070 -0.007 0.000 2.672 205 H HA 0.425 4.981 4.556 -0.000 0.000 0.262 205 H C -0.121 175.334 175.328 0.212 0.000 1.577 205 H CA 0.773 56.906 56.048 0.142 0.000 1.183 205 H CB -0.229 29.732 29.762 0.332 0.000 1.546 205 H HN 0.402 nan 8.280 nan 0.000 0.502 206 M N 0.275 119.932 119.600 0.095 0.000 2.421 206 M HA 0.069 4.549 4.480 -0.000 0.000 0.287 206 M C 1.227 177.457 176.300 -0.116 0.000 1.183 206 M CA -0.446 54.861 55.300 0.011 0.000 0.916 206 M CB 3.241 35.873 32.600 0.053 0.000 1.701 206 M HN 0.159 nan 8.290 nan 0.000 0.470 207 Q N 1.573 121.271 119.800 -0.171 0.000 2.096 207 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 207 Q C -0.105 175.862 176.000 -0.055 0.000 0.982 207 Q CA 1.817 57.516 55.803 -0.172 0.000 0.850 207 Q CB 0.512 29.216 28.738 -0.055 0.000 0.901 207 Q HN 0.525 nan 8.270 nan 0.000 0.422 208 R N -1.104 119.386 120.500 -0.018 0.000 2.902 208 R HA 0.308 4.648 4.340 -0.000 0.000 0.258 208 R C 0.731 177.037 176.300 0.011 0.000 1.071 208 R CA -0.758 55.352 56.100 0.017 0.000 1.024 208 R CB 0.769 31.087 30.300 0.030 0.000 1.184 208 R HN -0.121 nan 8.270 nan 0.000 0.492 209 K N 0.833 121.244 120.400 0.019 0.000 2.186 209 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 209 K C 0.477 177.085 176.600 0.014 0.000 1.052 209 K CA 1.088 57.383 56.287 0.013 0.000 0.965 209 K CB 0.327 32.837 32.500 0.017 0.000 0.746 209 K HN 0.661 nan 8.250 nan 0.000 0.457 210 Q N -1.558 118.254 119.800 0.020 0.000 2.630 210 Q HA 0.464 4.804 4.340 -0.000 0.000 0.295 210 Q C -0.324 175.692 176.000 0.028 0.000 0.944 210 Q CA -0.562 55.254 55.803 0.022 0.000 0.766 210 Q CB 1.609 30.357 28.738 0.017 0.000 1.471 210 Q HN 0.090 nan 8.270 nan 0.000 0.416 211 G N -0.508 108.310 108.800 0.031 0.000 2.725 211 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 211 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 211 G C -1.049 173.877 174.900 0.043 0.000 1.357 211 G CA -0.401 44.720 45.100 0.034 0.000 0.866 211 G HN 1.043 nan 8.290 nan 0.000 0.548 212 V N 0.510 120.449 119.914 0.042 0.000 2.495 212 V HA 0.751 4.871 4.120 -0.000 0.000 0.298 212 V C 0.957 177.076 176.094 0.042 0.000 1.031 212 V CA -0.084 62.247 62.300 0.052 0.000 0.871 212 V CB 1.123 32.977 31.823 0.053 0.000 0.988 212 V HN 2.070 nan 8.190 nan 0.000 0.432 213 A N 2.753 125.599 122.820 0.044 0.000 2.388 213 A HA 0.418 4.738 4.320 -0.000 0.000 0.257 213 A C 0.954 178.554 177.584 0.026 0.000 1.095 213 A CA -0.202 51.856 52.037 0.035 0.000 0.791 213 A CB 0.318 19.331 19.000 0.022 0.000 1.029 213 A HN 0.952 nan 8.150 nan 0.000 0.489 214 E N 0.762 120.968 120.200 0.009 0.000 2.112 214 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 214 E C 0.108 176.653 176.600 -0.093 0.000 0.979 214 E CA 0.784 57.165 56.400 -0.032 0.000 0.814 214 E CB 0.126 29.805 29.700 -0.037 0.000 0.762 214 E HN 0.608 nan 8.360 nan 0.000 0.460 215 R N 1.556 122.015 120.500 -0.068 0.000 2.644 215 R HA 0.143 4.483 4.340 -0.000 0.000 0.271 215 R C -1.067 175.330 176.300 0.162 0.000 1.687 215 R CA -0.304 55.704 56.100 -0.154 0.000 1.655 215 R CB 0.982 31.128 30.300 -0.256 0.000 1.285 215 R HN -0.074 nan 8.270 nan 0.000 0.643 216 E N 1.533 121.819 120.200 0.142 0.000 2.480 216 E HA -0.044 4.306 4.350 -0.000 0.000 0.258 216 E C 0.644 177.265 176.600 0.035 0.000 0.984 216 E CA 0.650 57.046 56.400 -0.007 0.000 0.930 216 E CB 0.775 30.347 29.700 -0.213 0.000 0.936 216 E HN 0.475 nan 8.360 nan 0.000 0.466 217 T N 1.994 116.528 114.554 -0.034 0.000 3.145 217 T HA 0.199 4.549 4.350 -0.000 0.000 0.281 217 T C 0.131 174.874 174.700 0.071 0.000 1.003 217 T CA -0.257 61.867 62.100 0.040 0.000 0.901 217 T CB -0.604 68.365 68.868 0.168 0.000 1.112 217 T HN 0.505 nan 8.240 nan 0.000 0.535 218 F N 0.607 120.547 119.950 -0.017 0.000 3.058 218 F HA -0.137 4.390 4.527 -0.000 0.000 0.295 218 F C 0.432 176.286 175.800 0.090 0.000 0.875 218 F CA 0.782 58.814 58.000 0.053 0.000 1.150 218 F CB -2.347 36.629 39.000 -0.039 0.000 1.175 218 F HN 0.557 nan 8.300 nan 0.000 0.599 219 T N -0.509 114.010 114.554 -0.058 0.000 2.942 219 T HA 0.483 4.833 4.350 -0.000 0.000 0.327 219 T C 0.297 174.614 174.700 -0.637 0.000 1.360 219 T CA -0.133 61.841 62.100 -0.209 0.000 1.055 219 T CB 0.991 69.776 68.868 -0.138 0.000 1.261 219 T HN 0.157 nan 8.240 nan 0.000 0.485 220 N N 2.485 120.917 118.700 -0.447 0.000 2.270 220 N HA 0.160 4.900 4.740 -0.000 0.000 0.198 220 N C 0.639 175.973 175.510 -0.294 0.000 1.117 220 N CA -0.210 52.587 53.050 -0.422 0.000 0.845 220 N CB -0.916 37.493 38.487 -0.130 0.000 0.980 220 N HN 0.815 nan 8.380 nan 0.000 0.486 221 F N -1.175 118.795 119.950 0.033 0.000 2.914 221 F HA -0.281 4.246 4.527 0.000 0.000 0.304 221 F C 0.366 176.137 175.800 -0.048 0.000 0.712 221 F CA 0.545 58.548 58.000 0.005 0.000 1.211 221 F CB -2.129 36.907 39.000 0.060 0.000 1.515 221 F HN 0.064 nan 8.300 nan 0.000 0.350 222 E N -0.897 119.348 120.200 0.075 0.000 2.602 222 E HA 0.472 4.822 4.350 -0.000 0.000 0.255 222 E C -0.832 175.688 176.600 -0.133 0.000 1.268 222 E CA -0.659 55.787 56.400 0.076 0.000 1.007 222 E CB 0.661 30.455 29.700 0.156 0.000 1.208 222 E HN 0.200 nan 8.360 nan 0.000 0.584 223 Y N 0.086 120.414 120.300 0.046 0.000 2.350 223 Y HA 0.315 4.865 4.550 -0.000 0.000 0.338 223 Y C -0.246 175.533 175.900 -0.202 0.000 0.961 223 Y CA -0.519 57.618 58.100 0.062 0.000 1.100 223 Y CB 1.341 39.852 38.460 0.084 0.000 1.179 223 Y HN 0.331 nan 8.280 nan 0.000 0.454 224 H N 1.832 121.049 119.070 0.245 0.000 2.806 224 H HA 0.207 4.763 4.556 0.000 0.000 0.367 224 H C -1.254 174.228 175.328 0.257 0.000 1.136 224 H CA -0.936 55.233 56.048 0.201 0.000 1.178 224 H CB 2.389 32.238 29.762 0.145 0.000 1.718 224 H HN 0.478 nan 8.280 nan 0.000 0.540 225 N N 3.169 122.050 118.700 0.301 0.000 2.462 225 N HA 0.086 4.826 4.740 -0.000 0.000 0.242 225 N C 0.777 176.447 175.510 0.266 0.000 1.010 225 N CA -0.407 52.819 53.050 0.293 0.000 0.939 225 N CB 0.199 38.801 38.487 0.191 0.000 1.127 225 N HN 0.656 nan 8.380 nan 0.000 0.509 226 I N 0.306 121.057 120.570 0.302 0.000 3.812 226 I HA 0.401 4.571 4.170 -0.000 0.000 0.320 226 I C 0.934 177.297 176.117 0.410 0.000 1.276 226 I CA -0.230 61.242 61.300 0.287 0.000 1.164 226 I CB -0.312 37.831 38.000 0.239 0.000 1.009 226 I HN 0.508 nan 8.210 nan 0.000 0.431 227 G N 2.164 111.177 108.800 0.356 0.000 2.171 227 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.238 227 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.238 227 G C -0.044 175.117 174.900 0.434 0.000 1.039 227 G CA -0.085 45.253 45.100 0.397 0.000 0.759 227 G HN 0.419 nan 8.290 nan 0.000 0.501 228 L N 1.555 122.912 121.223 0.223 0.000 2.456 228 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 228 L C -0.808 176.049 176.870 -0.022 0.000 1.189 228 L CA -1.508 53.267 54.840 -0.109 0.000 0.846 228 L CB 0.495 42.334 42.059 -0.367 0.000 1.111 228 L HN 0.100 nan 8.230 nan 0.000 0.475 229 P HA 0.109 nan 4.420 nan 0.000 0.276 229 P C -0.572 176.671 177.300 -0.095 0.000 1.261 229 P CA -0.462 62.639 63.100 0.002 0.000 0.800 229 P CB 0.911 32.653 31.700 0.070 0.000 1.066 230 V N 1.919 121.805 119.914 -0.047 0.000 2.763 230 V HA -0.030 4.090 4.120 -0.000 0.000 0.306 230 V C 1.258 177.282 176.094 -0.116 0.000 1.059 230 V CA 0.242 62.501 62.300 -0.069 0.000 1.138 230 V CB -0.528 31.280 31.823 -0.025 0.000 0.940 230 V HN 0.618 nan 8.190 nan 0.000 0.489 231 N N 3.488 122.092 118.700 -0.160 0.000 2.482 231 N HA 0.098 4.838 4.740 -0.000 0.000 0.242 231 N C 0.979 176.432 175.510 -0.095 0.000 1.100 231 N CA 0.039 52.993 53.050 -0.160 0.000 0.946 231 N CB 0.665 39.019 38.487 -0.221 0.000 1.227 231 N HN 0.689 nan 8.380 nan 0.000 0.508 232 E N 0.786 120.948 120.200 -0.064 0.000 2.130 232 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 232 E C 1.318 177.888 176.600 -0.051 0.000 0.998 232 E CA 1.985 58.358 56.400 -0.044 0.000 0.806 232 E CB 0.139 29.822 29.700 -0.028 0.000 0.738 232 E HN 0.802 nan 8.360 nan 0.000 0.459 233 T N -1.429 113.090 114.554 -0.059 0.000 2.942 233 T HA 0.086 4.436 4.350 -0.000 0.000 0.265 233 T C 2.037 176.689 174.700 -0.082 0.000 1.062 233 T CA 0.794 62.855 62.100 -0.065 0.000 1.139 233 T CB -0.007 68.827 68.868 -0.056 0.000 0.883 233 T HN 0.139 nan 8.240 nan 0.000 0.468 234 A N 1.921 124.692 122.820 -0.082 0.000 1.898 234 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 234 A C 2.463 180.004 177.584 -0.071 0.000 1.181 234 A CA 1.636 53.626 52.037 -0.079 0.000 0.620 234 A CB -0.722 18.226 19.000 -0.087 0.000 0.819 234 A HN 0.430 nan 8.150 nan 0.000 0.442 235 R N 0.717 121.182 120.500 -0.058 0.000 2.083 235 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 235 R C 2.070 178.341 176.300 -0.048 0.000 1.137 235 R CA 2.234 58.313 56.100 -0.034 0.000 0.951 235 R CB -0.784 29.509 30.300 -0.011 0.000 0.851 235 R HN 0.744 nan 8.270 nan 0.000 0.434 236 E N -0.427 119.738 120.200 -0.059 0.000 2.033 236 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 236 E C 1.755 178.288 176.600 -0.111 0.000 1.011 236 E CA 1.754 58.111 56.400 -0.071 0.000 0.815 236 E CB -0.401 29.259 29.700 -0.068 0.000 0.755 236 E HN 0.373 nan 8.360 nan 0.000 0.451 237 A N 0.943 123.663 122.820 -0.166 0.000 1.978 237 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 237 A C 2.414 179.869 177.584 -0.214 0.000 1.170 237 A CA 2.268 54.116 52.037 -0.314 0.000 0.636 237 A CB -0.905 17.808 19.000 -0.478 0.000 0.810 237 A HN 0.514 nan 8.150 nan 0.000 0.448 238 S N -1.625 114.013 115.700 -0.103 0.000 2.453 238 S HA 0.269 4.739 4.470 -0.000 0.000 0.231 238 S C 1.653 176.220 174.600 -0.055 0.000 1.005 238 S CA 1.356 59.530 58.200 -0.043 0.000 0.949 238 S CB -0.576 62.598 63.200 -0.044 0.000 0.774 238 S HN 2.005 nan 8.310 nan 0.000 0.510 239 G N 0.947 109.707 108.800 -0.067 0.000 2.184 239 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 239 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 239 G C 0.589 175.448 174.900 -0.067 0.000 0.975 239 G CA 0.528 45.593 45.100 -0.057 0.000 0.642 239 G HN 0.559 nan 8.290 nan 0.000 0.536 240 L N 0.437 121.599 121.223 -0.101 0.000 2.395 240 L HA 0.426 4.766 4.340 -0.000 0.000 0.218 240 L C 1.598 178.426 176.870 -0.069 0.000 1.130 240 L CA 0.855 55.591 54.840 -0.174 0.000 0.826 240 L CB -0.375 41.420 42.059 -0.440 0.000 0.941 240 L HN 1.199 nan 8.230 nan 0.000 0.451 241 G N -1.449 107.341 108.800 -0.017 0.000 2.674 241 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 241 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 241 G C 0.378 175.309 174.900 0.051 0.000 1.195 241 G CA -0.433 44.678 45.100 0.019 0.000 0.776 241 G HN 0.047 nan 8.290 nan 0.000 0.654 242 A N 0.491 123.330 122.820 0.031 0.000 2.019 242 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 242 A C 2.073 179.681 177.584 0.041 0.000 1.164 242 A CA 2.323 54.378 52.037 0.030 0.000 0.644 242 A CB -0.309 18.699 19.000 0.014 0.000 0.805 242 A HN 1.347 nan 8.150 nan 0.000 0.449 243 D N -1.147 119.283 120.400 0.050 0.000 2.363 243 D HA -0.088 4.552 4.640 -0.000 0.000 0.220 243 D C 0.609 176.953 176.300 0.073 0.000 0.994 243 D CA 0.065 54.095 54.000 0.050 0.000 0.890 243 D CB -0.689 40.136 40.800 0.043 0.000 0.906 243 D HN 0.566 nan 8.370 nan 0.000 0.530 244 H N 0.106 119.176 119.070 -0.001 0.000 2.732 244 H HA 0.350 4.906 4.556 0.000 0.000 0.351 244 H C -0.881 174.436 175.328 -0.019 0.000 1.090 244 H CA -0.158 55.890 56.048 0.000 0.000 1.431 244 H CB 1.049 30.809 29.762 -0.002 0.000 1.447 244 H HN -0.237 nan 8.280 nan 0.000 0.582 245 V N 5.181 124.652 119.914 -0.738 0.000 2.487 245 V HA 0.109 4.229 4.120 -0.000 0.000 0.298 245 V C -0.340 175.248 176.094 -0.842 0.000 1.028 245 V CA -0.969 60.952 62.300 -0.631 0.000 0.860 245 V CB 1.653 33.164 31.823 -0.519 0.000 0.991 245 V HN 0.846 nan 8.190 nan 0.000 0.427 246 D N 2.869 123.007 120.400 -0.437 0.000 2.365 246 D HA 0.149 4.789 4.640 -0.000 0.000 0.237 246 D C 0.837 176.995 176.300 -0.238 0.000 1.190 246 D CA -0.050 53.848 54.000 -0.170 0.000 0.867 246 D CB 0.498 41.361 40.800 0.106 0.000 1.050 246 D HN 0.576 nan 8.370 nan 0.000 0.491 247 H N 3.199 122.195 119.070 -0.123 0.000 2.543 247 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 247 H C 1.594 176.726 175.328 -0.328 0.000 1.005 247 H CA 0.475 56.421 56.048 -0.170 0.000 1.146 247 H CB 0.308 29.983 29.762 -0.145 0.000 1.353 247 H HN 0.688 nan 8.280 nan 0.000 0.595 248 G N 1.597 110.146 108.800 -0.419 0.000 2.596 248 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.295 248 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.295 248 G C 1.105 175.757 174.900 -0.415 0.000 1.240 248 G CA 0.482 45.041 45.100 -0.902 0.000 0.985 248 G HN 0.383 nan 8.290 nan 0.000 0.555 249 L N -0.033 120.958 121.223 -0.387 0.000 2.129 249 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 249 L C 2.607 179.304 176.870 -0.288 0.000 1.087 249 L CA 2.989 57.634 54.840 -0.325 0.000 0.757 249 L CB -0.589 41.238 42.059 -0.386 0.000 0.896 249 L HN 0.777 nan 8.230 nan 0.000 0.434 250 L N -0.296 120.798 121.223 -0.216 0.000 2.265 250 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 250 L C 2.342 179.109 176.870 -0.172 0.000 1.117 250 L CA 1.722 56.452 54.840 -0.184 0.000 0.782 250 L CB -0.894 41.080 42.059 -0.142 0.000 0.914 250 L HN 0.286 nan 8.230 nan 0.000 0.441 251 A N -0.356 122.379 122.820 -0.142 0.000 2.119 251 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 251 A C 1.588 179.086 177.584 -0.144 0.000 1.153 251 A CA 0.282 52.252 52.037 -0.111 0.000 0.692 251 A CB -0.640 18.331 19.000 -0.049 0.000 0.799 251 A HN 0.500 nan 8.150 nan 0.000 0.458 252 R N 1.094 121.469 120.500 -0.208 0.000 2.484 252 R HA 0.135 4.475 4.340 -0.000 0.000 0.293 252 R C -2.636 173.535 176.300 -0.215 0.000 1.023 252 R CA -1.277 54.672 56.100 -0.252 0.000 1.037 252 R CB 0.078 30.122 30.300 -0.427 0.000 0.951 252 R HN 0.051 nan 8.270 nan 0.000 0.418 253 P HA 0.010 nan 4.420 nan 0.000 0.264 253 P C 0.387 177.607 177.300 -0.132 0.000 1.183 253 P CA 1.060 64.086 63.100 -0.124 0.000 0.763 253 P CB 0.837 32.484 31.700 -0.089 0.000 0.807 254 G N 2.570 111.309 108.800 -0.101 0.000 2.241 254 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 254 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 254 G C 0.106 174.951 174.900 -0.092 0.000 0.998 254 G CA -0.437 44.618 45.100 -0.076 0.000 0.621 254 G HN 0.492 nan 8.290 nan 0.000 0.519 255 I N 1.223 121.696 120.570 -0.163 0.000 2.352 255 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 255 I C 0.995 177.035 176.117 -0.129 0.000 1.036 255 I CA 0.229 61.413 61.300 -0.193 0.000 1.336 255 I CB 1.344 39.142 38.000 -0.337 0.000 1.407 255 I HN 0.125 nan 8.210 nan 0.000 0.497 256 E N 2.212 122.366 120.200 -0.077 0.000 2.541 256 E HA 0.011 4.361 4.350 -0.000 0.000 0.219 256 E C -0.061 176.512 176.600 -0.045 0.000 0.922 256 E CA -0.003 56.361 56.400 -0.061 0.000 1.095 256 E CB 0.204 29.883 29.700 -0.035 0.000 1.112 256 E HN 0.564 nan 8.360 nan 0.000 0.516 257 D N 1.357 121.746 120.400 -0.018 0.000 2.363 257 D HA -0.012 4.628 4.640 -0.000 0.000 0.263 257 D C -1.509 174.784 176.300 -0.012 0.000 1.258 257 D CA -1.740 52.267 54.000 0.012 0.000 0.907 257 D CB 1.241 42.090 40.800 0.082 0.000 1.107 257 D HN -0.046 nan 8.370 nan 0.000 0.495 258 P HA -0.153 nan 4.420 nan 0.000 0.221 258 P C 0.910 178.208 177.300 -0.004 0.000 1.145 258 P CA 0.817 63.903 63.100 -0.024 0.000 0.795 258 P CB 0.052 31.740 31.700 -0.019 0.000 0.775 259 A N -0.253 122.573 122.820 0.010 0.000 2.216 259 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 259 A C 2.008 179.605 177.584 0.022 0.000 1.160 259 A CA 1.109 53.158 52.037 0.020 0.000 0.725 259 A CB -0.672 18.343 19.000 0.025 0.000 0.784 259 A HN 0.108 nan 8.150 nan 0.000 0.472 260 Q N -0.248 119.556 119.800 0.006 0.000 2.356 260 Q HA 0.125 4.465 4.340 -0.000 0.000 0.205 260 Q C 0.692 176.661 176.000 -0.051 0.000 0.901 260 Q CA 0.181 55.972 55.803 -0.019 0.000 0.938 260 Q CB -0.317 28.379 28.738 -0.070 0.000 1.081 260 Q HN 0.481 nan 8.270 nan 0.000 0.517 261 S N 0.011 115.700 115.700 -0.019 0.000 2.546 261 S HA 0.277 4.747 4.470 -0.000 0.000 0.290 261 S C 1.207 175.811 174.600 0.006 0.000 1.290 261 S CA 1.062 59.277 58.200 0.024 0.000 1.069 261 S CB 0.054 63.315 63.200 0.101 0.000 0.846 261 S HN 0.650 nan 8.310 nan 0.000 0.495 262 G N 4.541 113.303 108.800 -0.065 0.000 2.179 262 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 262 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 262 G C 0.078 174.928 174.900 -0.083 0.000 0.977 262 G CA 0.196 45.270 45.100 -0.044 0.000 0.641 262 G HN 0.762 nan 8.290 nan 0.000 0.533 263 R N -0.690 119.701 120.500 -0.181 0.000 2.410 263 R HA 0.689 5.029 4.340 -0.000 0.000 0.288 263 R C -0.629 175.544 176.300 -0.212 0.000 1.051 263 R CA -0.177 55.905 56.100 -0.031 0.000 1.021 263 R CB 0.611 30.956 30.300 0.074 0.000 1.032 263 R HN 0.129 nan 8.270 nan 0.000 0.481 264 F N 0.344 120.488 119.950 0.323 0.000 2.603 264 F HA 0.329 4.856 4.527 -0.000 0.000 0.317 264 F C 0.297 176.269 175.800 0.287 0.000 1.066 264 F CA -1.087 57.153 58.000 0.399 0.000 0.941 264 F CB 1.528 40.722 39.000 0.323 0.000 1.291 264 F HN 0.236 nan 8.300 nan 0.000 0.472 265 K N 1.473 122.080 120.400 0.346 0.000 2.412 265 K HA 0.321 4.641 4.320 -0.000 0.000 0.281 265 K C -0.851 175.807 176.600 0.096 0.000 1.027 265 K CA -0.236 55.893 56.287 -0.264 0.000 0.989 265 K CB 0.608 32.989 32.500 -0.199 0.000 0.935 265 K HN 0.491 nan 8.250 nan 0.000 0.475 266 V N 8.154 128.074 119.914 0.010 0.000 2.450 266 V HA 0.064 4.184 4.120 -0.000 0.000 0.281 266 V C -1.828 174.334 176.094 0.113 0.000 1.019 266 V CA -1.212 61.138 62.300 0.082 0.000 1.062 266 V CB 0.301 32.079 31.823 -0.075 0.000 0.979 266 V HN 0.863 nan 8.190 nan 0.000 0.477 267 P HA 0.090 nan 4.420 nan 0.000 0.271 267 P C -0.088 177.357 177.300 0.241 0.000 1.216 267 P CA -0.010 63.191 63.100 0.168 0.000 0.776 267 P CB 0.767 32.616 31.700 0.250 0.000 0.881 268 S N 2.266 118.065 115.700 0.166 0.000 2.549 268 S HA 0.077 4.547 4.470 -0.000 0.000 0.286 268 S C 1.208 175.896 174.600 0.146 0.000 1.314 268 S CA -0.428 57.879 58.200 0.179 0.000 1.062 268 S CB -0.474 62.821 63.200 0.158 0.000 0.865 268 S HN 0.321 nan 8.310 nan 0.000 0.498 269 L N 4.147 125.438 121.223 0.113 0.000 2.612 269 L HA 0.206 4.546 4.340 -0.000 0.000 0.230 269 L C 1.216 177.965 176.870 -0.201 0.000 1.140 269 L CA 0.014 54.807 54.840 -0.078 0.000 0.896 269 L CB -0.292 41.624 42.059 -0.238 0.000 1.065 269 L HN 0.538 nan 8.230 nan 0.000 0.447 270 R N 1.527 121.942 120.500 -0.142 0.000 2.537 270 R HA 0.035 4.375 4.340 -0.000 0.000 0.280 270 R C 0.447 176.709 176.300 -0.064 0.000 1.058 270 R CA -0.090 55.880 56.100 -0.217 0.000 1.057 270 R CB 0.191 30.236 30.300 -0.425 0.000 0.973 270 R HN 0.209 nan 8.270 nan 0.000 0.438 271 N N 0.072 118.732 118.700 -0.065 0.000 2.828 271 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 271 N C 0.914 176.423 175.510 -0.001 0.000 1.044 271 N CA 0.971 54.021 53.050 0.001 0.000 0.851 271 N CB -1.046 37.483 38.487 0.071 0.000 1.136 271 N HN 0.453 nan 8.380 nan 0.000 0.572 272 V N 0.524 120.422 119.914 -0.027 0.000 2.568 272 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 272 V C 2.268 178.443 176.094 0.135 0.000 1.072 272 V CA 2.602 64.944 62.300 0.070 0.000 1.084 272 V CB -0.440 31.354 31.823 -0.048 0.000 0.676 272 V HN 0.529 nan 8.190 nan 0.000 0.469 273 A N -0.299 122.529 122.820 0.012 0.000 2.067 273 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 273 A C 1.991 179.622 177.584 0.079 0.000 1.158 273 A CA 1.767 53.826 52.037 0.037 0.000 0.661 273 A CB -0.360 18.615 19.000 -0.041 0.000 0.801 273 A HN 1.143 nan 8.150 nan 0.000 0.452 274 V N -3.419 116.516 119.914 0.034 0.000 3.427 274 V HA 0.196 4.316 4.120 -0.000 0.000 0.305 274 V C 0.964 177.030 176.094 -0.047 0.000 1.412 274 V CA 1.015 63.303 62.300 -0.020 0.000 1.086 274 V CB -0.617 31.157 31.823 -0.082 0.000 0.964 274 V HN 0.499 nan 8.190 nan 0.000 0.439 275 T N -2.137 112.426 114.554 0.016 0.000 3.266 275 T HA 0.474 4.824 4.350 -0.000 0.000 0.278 275 T C 0.917 175.492 174.700 -0.207 0.000 1.010 275 T CA 0.371 62.453 62.100 -0.030 0.000 0.909 275 T CB -0.073 68.830 68.868 0.059 0.000 1.122 275 T HN 0.676 nan 8.240 nan 0.000 0.536 276 G N 3.056 111.608 108.800 -0.413 0.000 2.664 276 G HA2 0.478 4.438 3.960 -0.000 0.000 0.242 276 G HA3 0.478 4.438 3.960 -0.000 0.000 0.242 276 G C -2.073 172.544 174.900 -0.472 0.000 1.225 276 G CA -1.047 43.464 45.100 -0.981 0.000 0.849 276 G HN 0.295 nan 8.290 nan 0.000 0.581 277 P HA 0.232 nan 4.420 nan 0.000 0.277 277 P C -1.148 175.763 177.300 -0.648 0.000 1.276 277 P CA -0.155 62.634 63.100 -0.518 0.000 0.788 277 P CB 0.680 32.258 31.700 -0.204 0.000 1.114 278 Y N -1.979 118.340 120.300 0.031 0.000 2.630 278 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 278 Y C 0.763 176.589 175.900 -0.123 0.000 1.051 278 Y CA -0.768 57.362 58.100 0.050 0.000 1.121 278 Y CB 0.981 39.530 38.460 0.148 0.000 1.299 278 Y HN 0.216 nan 8.280 nan 0.000 0.498 279 M N 0.120 119.764 119.600 0.075 0.000 7.319 279 M HA -0.227 4.253 4.480 -0.000 0.000 0.157 279 M C 0.943 176.754 176.300 -0.814 0.000 0.480 279 M CA 0.506 55.601 55.300 -0.341 0.000 1.311 279 M CB -0.965 31.279 32.600 -0.593 0.000 0.421 279 M HN 1.094 nan 8.290 nan 0.000 0.192 280 H N 1.032 119.312 119.070 -1.318 0.000 2.489 280 H HA -0.013 4.543 4.556 -0.000 0.000 0.293 280 H C 0.902 175.590 175.328 -1.067 0.000 1.066 280 H CA 1.822 56.638 56.048 -2.053 0.000 1.305 280 H CB -0.152 28.454 29.762 -1.928 0.000 1.386 280 H HN 0.717 nan 8.280 nan 0.000 0.551 281 N N -0.326 117.740 118.700 -1.057 0.000 2.200 281 N HA 0.118 4.858 4.740 -0.000 0.000 0.224 281 N C 1.213 176.450 175.510 -0.455 0.000 1.179 281 N CA 0.210 52.907 53.050 -0.589 0.000 0.877 281 N CB 0.290 38.447 38.487 -0.549 0.000 1.072 281 N HN 0.430 nan 8.380 nan 0.000 0.519 282 G N -0.041 108.493 108.800 -0.443 0.000 2.179 282 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 282 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 282 G C 0.661 175.376 174.900 -0.307 0.000 1.010 282 G CA 0.497 45.425 45.100 -0.286 0.000 0.736 282 G HN 0.428 nan 8.290 nan 0.000 0.513 283 V N -1.065 118.544 119.914 -0.509 0.000 2.667 283 V HA 0.354 4.474 4.120 -0.000 0.000 0.252 283 V C 0.766 176.611 176.094 -0.416 0.000 1.065 283 V CA 1.289 63.247 62.300 -0.570 0.000 1.083 283 V CB -0.325 30.974 31.823 -0.873 0.000 0.692 283 V HN 0.308 nan 8.190 nan 0.000 0.468 284 F N 0.347 120.278 119.950 -0.030 0.000 2.458 284 F HA 0.435 4.962 4.527 0.000 0.000 0.336 284 F C 1.468 177.330 175.800 0.104 0.000 1.114 284 F CA -0.501 57.546 58.000 0.078 0.000 0.987 284 F CB 1.297 40.385 39.000 0.146 0.000 1.130 284 F HN -0.024 nan 8.300 nan 0.000 0.458 285 T N -2.657 112.060 114.554 0.271 0.000 2.942 285 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 285 T C 0.220 175.070 174.700 0.249 0.000 1.062 285 T CA 0.598 62.788 62.100 0.151 0.000 1.139 285 T CB -0.178 68.738 68.868 0.081 0.000 0.883 285 T HN 0.300 nan 8.240 nan 0.000 0.468 286 D N 0.753 121.342 120.400 0.314 0.000 2.198 286 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 286 D C 0.931 177.400 176.300 0.283 0.000 1.010 286 D CA -0.767 53.397 54.000 0.274 0.000 0.880 286 D CB 1.971 42.851 40.800 0.133 0.000 1.209 286 D HN -0.008 nan 8.370 nan 0.000 0.451 287 L N 2.772 124.089 121.223 0.156 0.000 2.083 287 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 287 L C 2.240 179.015 176.870 -0.158 0.000 1.083 287 L CA 1.755 56.447 54.840 -0.246 0.000 0.752 287 L CB -0.359 41.575 42.059 -0.209 0.000 0.899 287 L HN 0.461 nan 8.230 nan 0.000 0.433 288 R N -1.908 118.559 120.500 -0.056 0.000 2.148 288 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 288 R C 1.668 177.953 176.300 -0.024 0.000 1.088 288 R CA 1.629 57.697 56.100 -0.055 0.000 0.985 288 R CB -1.039 29.238 30.300 -0.039 0.000 0.880 288 R HN 0.300 nan 8.270 nan 0.000 0.451 289 T N 1.197 115.753 114.554 0.004 0.000 2.777 289 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 289 T C 2.084 176.715 174.700 -0.115 0.000 1.040 289 T CA 1.406 63.500 62.100 -0.010 0.000 1.141 289 T CB -0.268 68.596 68.868 -0.008 0.000 0.868 289 T HN 0.485 nan 8.240 nan 0.000 0.444 290 A N 1.234 124.034 122.820 -0.034 0.000 1.908 290 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 290 A C 2.287 179.960 177.584 0.148 0.000 1.181 290 A CA 1.347 53.430 52.037 0.076 0.000 0.627 290 A CB -0.806 18.185 19.000 -0.015 0.000 0.818 290 A HN 0.528 nan 8.150 nan 0.000 0.445 291 I N -0.656 119.923 120.570 0.015 0.000 2.202 291 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 291 I C 2.306 178.456 176.117 0.055 0.000 1.091 291 I CA 1.015 62.310 61.300 -0.008 0.000 1.368 291 I CB -0.327 37.597 38.000 -0.126 0.000 1.058 291 I HN 0.254 nan 8.210 nan 0.000 0.410 292 L N -0.241 121.002 121.223 0.033 0.000 2.127 292 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 292 L C 2.499 179.361 176.870 -0.013 0.000 1.089 292 L CA 1.185 56.068 54.840 0.071 0.000 0.757 292 L CB -0.581 41.586 42.059 0.180 0.000 0.899 292 L HN 0.215 nan 8.230 nan 0.000 0.434 293 F N 0.541 120.260 119.950 -0.385 0.000 2.161 293 F HA -0.263 4.264 4.527 0.000 0.000 0.300 293 F C 2.299 177.797 175.800 -0.503 0.000 1.089 293 F CA 1.779 59.187 58.000 -0.987 0.000 1.282 293 F CB -0.274 38.123 39.000 -1.005 0.000 1.010 293 F HN 0.157 nan 8.300 nan 0.000 0.485 294 H N -1.036 117.840 119.070 -0.324 0.000 2.524 294 H HA -0.025 4.531 4.556 -0.000 0.000 0.282 294 H C 1.749 176.924 175.328 -0.254 0.000 1.016 294 H CA 1.055 56.959 56.048 -0.241 0.000 1.270 294 H CB -0.474 29.271 29.762 -0.028 0.000 1.394 294 H HN 0.165 nan 8.280 nan 0.000 0.568 295 N N 0.426 119.051 118.700 -0.125 0.000 2.550 295 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 295 N C 1.716 177.124 175.510 -0.170 0.000 1.110 295 N CA 0.430 53.439 53.050 -0.069 0.000 0.912 295 N CB 0.040 38.526 38.487 -0.001 0.000 0.968 295 N HN 0.417 nan 8.380 nan 0.000 0.448 296 K N -0.251 119.873 120.400 -0.461 0.000 2.032 296 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 296 K C 0.586 176.854 176.600 -0.554 0.000 1.048 296 K CA 1.261 57.176 56.287 -0.621 0.000 0.927 296 K CB -0.135 31.603 32.500 -1.270 0.000 0.712 296 K HN 0.239 nan 8.250 nan 0.000 0.441 297 Y N 0.596 120.792 120.300 -0.173 0.000 2.465 297 Y HA -0.007 4.543 4.550 -0.000 0.000 0.311 297 Y C 1.799 177.677 175.900 -0.036 0.000 1.204 297 Y CA 0.661 58.713 58.100 -0.080 0.000 1.272 297 Y CB 0.203 38.620 38.460 -0.073 0.000 1.083 297 Y HN 0.260 nan 8.280 nan 0.000 0.508 298 T N -4.797 109.778 114.554 0.034 0.000 3.022 298 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 298 T C 0.511 175.234 174.700 0.039 0.000 1.060 298 T CA 0.376 62.505 62.100 0.049 0.000 1.013 298 T CB 0.361 69.268 68.868 0.064 0.000 0.982 298 T HN 0.083 nan 8.240 nan 0.000 0.508 299 S N -0.900 114.815 115.700 0.025 0.000 2.611 299 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 299 S C -0.654 173.959 174.600 0.020 0.000 1.131 299 S CA -0.826 57.390 58.200 0.027 0.000 0.826 299 S CB 1.228 64.450 63.200 0.036 0.000 1.095 299 S HN 0.190 nan 8.310 nan 0.000 0.461 300 R N 0.241 120.754 120.500 0.022 0.000 2.334 300 R HA 0.273 4.613 4.340 -0.000 0.000 0.216 300 R C 0.393 176.702 176.300 0.015 0.000 0.905 300 R CA 0.017 56.128 56.100 0.018 0.000 1.064 300 R CB 0.211 30.521 30.300 0.018 0.000 1.046 300 R HN 0.408 nan 8.270 nan 0.000 0.508 301 R N 0.498 121.009 120.500 0.019 0.000 2.641 301 R HA 0.057 4.397 4.340 -0.000 0.000 0.269 301 R C -1.670 174.637 176.300 0.012 0.000 1.074 301 R CA -1.530 54.580 56.100 0.016 0.000 1.133 301 R CB 0.224 30.537 30.300 0.022 0.000 1.029 301 R HN -0.113 nan 8.270 nan 0.000 0.488 302 P HA -0.187 nan 4.420 nan 0.000 0.216 302 P C 0.098 177.391 177.300 -0.012 0.000 1.150 302 P CA 1.355 64.442 63.100 -0.021 0.000 0.843 302 P CB 0.204 31.885 31.700 -0.032 0.000 0.787 303 E N -0.878 119.329 120.200 0.012 0.000 2.401 303 E HA -0.078 4.272 4.350 -0.000 0.000 0.199 303 E C 1.834 178.492 176.600 0.097 0.000 1.023 303 E CA 1.166 57.590 56.400 0.039 0.000 0.859 303 E CB -0.492 29.226 29.700 0.029 0.000 0.780 303 E HN 0.281 nan 8.360 nan 0.000 0.523 304 A N 1.350 124.224 122.820 0.090 0.000 1.944 304 A HA -0.024 4.296 4.320 -0.000 0.000 0.207 304 A C 1.920 179.649 177.584 0.241 0.000 1.265 304 A CA 0.634 52.746 52.037 0.125 0.000 0.712 304 A CB -0.024 19.001 19.000 0.043 0.000 0.915 304 A HN 0.174 nan 8.150 nan 0.000 0.470 305 K N -1.124 119.343 120.400 0.112 0.000 2.361 305 K HA 0.192 4.512 4.320 -0.000 0.000 0.196 305 K C -0.125 176.381 176.600 -0.156 0.000 1.039 305 K CA 0.319 56.655 56.287 0.083 0.000 1.001 305 K CB 0.128 32.642 32.500 0.025 0.000 0.795 305 K HN 0.278 nan 8.250 nan 0.000 0.495 306 I N 3.021 123.414 120.570 -0.296 0.000 2.378 306 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 306 I C -0.592 174.921 176.117 -1.007 0.000 0.992 306 I CA -1.062 59.915 61.300 -0.538 0.000 1.154 306 I CB 1.174 39.005 38.000 -0.281 0.000 1.315 306 I HN 0.120 nan 8.210 nan 0.000 0.448 307 N N 9.616 127.513 118.700 -1.339 0.000 2.416 307 N HA 0.131 4.871 4.740 -0.000 0.000 0.265 307 N C -1.615 173.549 175.510 -0.576 0.000 1.195 307 N CA -1.613 50.587 53.050 -1.418 0.000 0.943 307 N CB 1.201 39.138 38.487 -0.918 0.000 1.115 307 N HN 0.313 nan 8.380 nan 0.000 0.481 308 P HA -0.094 nan 4.420 nan 0.000 0.225 308 P C 0.276 177.505 177.300 -0.119 0.000 1.148 308 P CA 1.114 64.101 63.100 -0.188 0.000 0.779 308 P CB 0.443 32.079 31.700 -0.107 0.000 0.780 309 E N -0.515 119.625 120.200 -0.100 0.000 2.358 309 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 309 E C 1.533 178.114 176.600 -0.033 0.000 1.010 309 E CA 1.493 57.880 56.400 -0.022 0.000 0.856 309 E CB -0.085 29.652 29.700 0.061 0.000 0.795 309 E HN 0.411 nan 8.360 nan 0.000 0.504 310 T N -5.055 109.451 114.554 -0.080 0.000 2.958 310 T HA 0.285 4.635 4.350 -0.000 0.000 0.256 310 T C 1.590 176.235 174.700 -0.091 0.000 0.983 310 T CA 0.384 62.444 62.100 -0.066 0.000 0.924 310 T CB 0.897 69.733 68.868 -0.054 0.000 1.136 310 T HN 0.170 nan 8.240 nan 0.000 0.506 311 G N 1.598 110.318 108.800 -0.135 0.000 2.184 311 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.264 311 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.264 311 G C 0.320 175.138 174.900 -0.136 0.000 0.975 311 G CA 0.127 45.151 45.100 -0.126 0.000 0.642 311 G HN 1.294 nan 8.290 nan 0.000 0.536 312 A N -0.156 122.573 122.820 -0.153 0.000 2.313 312 A HA 0.937 5.257 4.320 -0.000 0.000 0.323 312 A C -2.488 174.973 177.584 -0.204 0.000 1.133 312 A CA -1.501 50.458 52.037 -0.131 0.000 0.847 312 A CB 1.211 20.166 19.000 -0.074 0.000 1.308 312 A HN 0.095 nan 8.150 nan 0.000 0.475 313 P HA 0.080 nan 4.420 nan 0.000 0.272 313 P C -0.133 177.142 177.300 -0.041 0.000 1.223 313 P CA -0.089 62.933 63.100 -0.129 0.000 0.784 313 P CB 0.301 31.990 31.700 -0.018 0.000 0.923 314 W N 2.307 123.655 121.300 0.081 0.000 2.321 314 W HA -0.003 4.657 4.660 -0.000 0.000 0.306 314 W C 1.182 177.790 176.519 0.149 0.000 1.217 314 W CA 1.968 59.415 57.345 0.171 0.000 1.257 314 W CB -0.696 28.935 29.460 0.285 0.000 1.145 314 W HN 0.623 nan 8.180 nan 0.000 0.509 315 G N -0.231 108.767 108.800 0.330 0.000 2.576 315 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 315 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 315 G C -0.705 174.325 174.900 0.217 0.000 1.242 315 G CA -1.294 43.933 45.100 0.211 0.000 0.819 315 G HN -0.111 nan 8.290 nan 0.000 0.655 316 E N 1.137 121.428 120.200 0.152 0.000 2.413 316 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 316 E C -1.871 174.822 176.600 0.155 0.000 1.015 316 E CA -0.891 55.597 56.400 0.147 0.000 0.916 316 E CB 0.464 30.227 29.700 0.104 0.000 0.947 316 E HN 0.308 nan 8.360 nan 0.000 0.440 317 P HA -0.057 nan 4.420 nan 0.000 0.266 317 P C 0.666 178.031 177.300 0.107 0.000 1.195 317 P CA 0.293 63.498 63.100 0.174 0.000 0.768 317 P CB 0.576 32.397 31.700 0.202 0.000 0.838 318 E N 1.739 121.989 120.200 0.084 0.000 2.085 318 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 318 E C -0.254 176.357 176.600 0.018 0.000 0.994 318 E CA 1.019 57.441 56.400 0.038 0.000 0.801 318 E CB 0.169 29.890 29.700 0.035 0.000 0.743 318 E HN 0.165 nan 8.360 nan 0.000 0.453 319 V N 1.126 121.073 119.914 0.054 0.000 2.349 319 V HA 0.318 4.438 4.120 -0.000 0.000 0.284 319 V C 0.384 176.523 176.094 0.075 0.000 1.014 319 V CA 0.098 62.423 62.300 0.041 0.000 0.826 319 V CB 1.186 33.026 31.823 0.029 0.000 1.009 319 V HN 0.283 nan 8.190 nan 0.000 0.431 320 A N 5.426 128.285 122.820 0.065 0.000 2.235 320 A HA 0.120 4.440 4.320 -0.000 0.000 0.208 320 A C 1.137 178.750 177.584 0.048 0.000 1.172 320 A CA 0.348 52.428 52.037 0.071 0.000 0.786 320 A CB -0.102 18.940 19.000 0.070 0.000 0.804 320 A HN 0.811 nan 8.150 nan 0.000 0.479 321 R N -1.848 118.679 120.500 0.045 0.000 2.797 321 R HA 0.438 4.778 4.340 -0.000 0.000 0.251 321 R C -0.336 175.983 176.300 0.031 0.000 1.107 321 R CA -0.387 55.731 56.100 0.030 0.000 1.084 321 R CB 0.226 30.543 30.300 0.030 0.000 1.205 321 R HN 0.043 nan 8.270 nan 0.000 0.515 322 N N -0.512 118.199 118.700 0.018 0.000 2.741 322 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 322 N C -0.494 175.033 175.510 0.028 0.000 1.112 322 N CA 0.921 53.985 53.050 0.023 0.000 0.750 322 N CB -1.418 37.089 38.487 0.034 0.000 1.119 322 N HN 0.561 nan 8.380 nan 0.000 0.561 323 L N 0.641 121.859 121.223 -0.007 0.000 2.514 323 L HA 0.007 4.347 4.340 -0.000 0.000 0.280 323 L C 1.142 177.998 176.870 -0.023 0.000 1.223 323 L CA 0.370 55.183 54.840 -0.044 0.000 0.864 323 L CB 0.310 42.243 42.059 -0.210 0.000 1.118 323 L HN 0.025 nan 8.230 nan 0.000 0.494 324 S N 3.527 119.251 115.700 0.040 0.000 3.811 324 S HA 0.156 4.626 4.470 -0.000 0.000 0.205 324 S C 1.510 176.111 174.600 0.003 0.000 1.445 324 S CA -0.320 57.937 58.200 0.095 0.000 1.097 324 S CB -0.352 62.992 63.200 0.240 0.000 1.350 324 S HN 0.443 nan 8.310 nan 0.000 0.471 325 L N 0.720 121.903 121.223 -0.067 0.000 2.083 325 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 325 L C 2.779 179.632 176.870 -0.029 0.000 1.083 325 L CA 1.291 56.075 54.840 -0.094 0.000 0.752 325 L CB -0.787 41.196 42.059 -0.126 0.000 0.899 325 L HN 0.548 nan 8.230 nan 0.000 0.433 326 A N 0.398 123.213 122.820 -0.007 0.000 1.892 326 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 326 A C 2.142 179.728 177.584 0.003 0.000 1.188 326 A CA 2.133 54.171 52.037 0.001 0.000 0.631 326 A CB -0.420 18.587 19.000 0.012 0.000 0.822 326 A HN 0.403 nan 8.150 nan 0.000 0.447 327 E N -0.264 119.944 120.200 0.012 0.000 2.112 327 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 327 E C 1.914 178.521 176.600 0.013 0.000 0.979 327 E CA 0.865 57.265 56.400 -0.000 0.000 0.814 327 E CB -0.194 29.491 29.700 -0.025 0.000 0.762 327 E HN 0.623 nan 8.360 nan 0.000 0.460 328 L N 0.203 121.444 121.223 0.029 0.000 2.209 328 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 328 L C 0.882 177.799 176.870 0.077 0.000 1.094 328 L CA 0.484 55.366 54.840 0.070 0.000 0.790 328 L CB -0.042 42.079 42.059 0.103 0.000 0.932 328 L HN 0.007 nan 8.230 nan 0.000 0.447 329 Q N 0.586 120.414 119.800 0.048 0.000 3.184 329 Q HA 0.028 4.368 4.340 -0.000 0.000 0.288 329 Q C 1.268 177.277 176.000 0.016 0.000 1.412 329 Q CA -0.106 55.727 55.803 0.050 0.000 0.991 329 Q CB 0.319 29.077 28.738 0.035 0.000 1.688 329 Q HN 0.362 nan 8.270 nan 0.000 0.554 330 S N -0.778 114.930 115.700 0.013 0.000 2.522 330 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 330 S C 1.570 176.130 174.600 -0.068 0.000 0.986 330 S CA 0.411 58.590 58.200 -0.035 0.000 0.929 330 S CB 0.059 63.241 63.200 -0.030 0.000 0.769 330 S HN 0.743 nan 8.310 nan 0.000 0.529 331 G N 0.624 109.404 108.800 -0.033 0.000 2.184 331 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 331 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 331 G C -0.124 174.738 174.900 -0.063 0.000 0.975 331 G CA 0.579 45.653 45.100 -0.044 0.000 0.642 331 G HN 0.589 nan 8.290 nan 0.000 0.536 332 L N -0.006 121.175 121.223 -0.071 0.000 2.409 332 L HA 0.654 4.994 4.340 -0.000 0.000 0.272 332 L C 0.143 177.119 176.870 0.176 0.000 0.980 332 L CA -0.731 54.064 54.840 -0.075 0.000 0.826 332 L CB 2.081 43.840 42.059 -0.501 0.000 1.268 332 L HN 0.217 nan 8.230 nan 0.000 0.407 333 M N 3.972 123.708 119.600 0.228 0.000 2.209 333 M HA 0.458 4.938 4.480 -0.000 0.000 0.355 333 M C -0.875 175.620 176.300 0.325 0.000 1.171 333 M CA -0.706 54.742 55.300 0.247 0.000 1.069 333 M CB 1.313 33.991 32.600 0.129 0.000 1.622 333 M HN 0.513 nan 8.290 nan 0.000 0.459 334 L N 5.469 126.789 121.223 0.163 0.000 2.462 334 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 334 L C 0.509 177.355 176.870 -0.040 0.000 1.166 334 L CA -0.102 54.666 54.840 -0.120 0.000 0.880 334 L CB 0.090 41.992 42.059 -0.262 0.000 1.142 334 L HN 0.711 nan 8.230 nan 0.000 0.473 335 D N 1.732 122.109 120.400 -0.039 0.000 2.432 335 D HA 0.040 4.680 4.640 -0.000 0.000 0.258 335 D C 0.008 176.281 176.300 -0.046 0.000 1.146 335 D CA -0.683 53.314 54.000 -0.006 0.000 1.015 335 D CB 1.336 42.160 40.800 0.039 0.000 1.107 335 D HN 0.409 nan 8.370 nan 0.000 0.529 336 D N 0.375 120.764 120.400 -0.019 0.000 2.144 336 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 336 D C 2.056 178.337 176.300 -0.031 0.000 0.984 336 D CA 1.314 55.297 54.000 -0.028 0.000 0.834 336 D CB -0.503 40.291 40.800 -0.011 0.000 0.955 336 D HN 0.722 nan 8.370 nan 0.000 0.465 337 G N 0.615 109.418 108.800 0.005 0.000 2.422 337 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 337 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 337 G C 1.760 176.648 174.900 -0.020 0.000 1.146 337 G CA 0.208 45.339 45.100 0.052 0.000 0.769 337 G HN 0.231 nan 8.290 nan 0.000 0.547 338 R N -0.345 120.071 120.500 -0.140 0.000 2.119 338 R HA 0.082 4.422 4.340 -0.000 0.000 0.222 338 R C 2.617 178.669 176.300 -0.414 0.000 1.088 338 R CA 0.603 56.436 56.100 -0.445 0.000 0.984 338 R CB -0.286 29.679 30.300 -0.558 0.000 0.884 338 R HN 0.285 nan 8.270 nan 0.000 0.447 339 V N 1.691 121.444 119.914 -0.267 0.000 2.295 339 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 339 V C 1.572 177.565 176.094 -0.169 0.000 1.049 339 V CA 1.952 64.126 62.300 -0.209 0.000 1.024 339 V CB -0.420 31.322 31.823 -0.134 0.000 0.648 339 V HN 0.248 nan 8.190 nan 0.000 0.447 340 D N 0.518 120.844 120.400 -0.123 0.000 2.116 340 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 340 D C 2.213 178.450 176.300 -0.106 0.000 0.998 340 D CA 1.853 55.803 54.000 -0.083 0.000 0.836 340 D CB -0.399 40.383 40.800 -0.031 0.000 0.951 340 D HN 0.460 nan 8.370 nan 0.000 0.449 341 A N 0.561 123.276 122.820 -0.174 0.000 1.877 341 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 341 A C 2.451 179.905 177.584 -0.217 0.000 1.186 341 A CA 0.920 52.820 52.037 -0.229 0.000 0.620 341 A CB -0.819 17.827 19.000 -0.589 0.000 0.822 341 A HN 0.207 nan 8.150 nan 0.000 0.443 342 L N -0.527 120.540 121.223 -0.259 0.000 2.042 342 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 342 L C 2.519 179.325 176.870 -0.107 0.000 1.076 342 L CA 1.149 55.903 54.840 -0.144 0.000 0.749 342 L CB -0.588 41.368 42.059 -0.173 0.000 0.893 342 L HN 0.245 nan 8.230 nan 0.000 0.432 343 V N -0.041 119.794 119.914 -0.132 0.000 2.343 343 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 343 V C 2.719 178.739 176.094 -0.123 0.000 1.051 343 V CA 1.850 64.072 62.300 -0.129 0.000 1.036 343 V CB -0.832 30.930 31.823 -0.102 0.000 0.654 343 V HN 0.500 nan 8.190 nan 0.000 0.451 344 A N -0.524 122.242 122.820 -0.089 0.000 1.898 344 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 344 A C 2.094 179.623 177.584 -0.092 0.000 1.181 344 A CA 1.900 53.895 52.037 -0.069 0.000 0.620 344 A CB -0.655 18.326 19.000 -0.031 0.000 0.819 344 A HN 0.525 nan 8.150 nan 0.000 0.442 345 F N 0.927 120.725 119.950 -0.254 0.000 2.075 345 F HA -0.140 4.387 4.527 0.000 0.000 0.297 345 F C 1.891 177.476 175.800 -0.357 0.000 1.113 345 F CA 1.704 59.495 58.000 -0.348 0.000 1.218 345 F CB -0.585 38.189 39.000 -0.377 0.000 0.984 345 F HN 0.134 nan 8.300 nan 0.000 0.472 346 L N 0.190 121.008 121.223 -0.675 0.000 2.129 346 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 346 L C 2.338 178.877 176.870 -0.551 0.000 1.087 346 L CA 1.821 56.198 54.840 -0.772 0.000 0.757 346 L CB -0.933 40.849 42.059 -0.461 0.000 0.896 346 L HN 0.251 nan 8.230 nan 0.000 0.434 347 E N -0.381 119.610 120.200 -0.348 0.000 2.204 347 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 347 E C 2.026 178.505 176.600 -0.200 0.000 0.990 347 E CA 1.697 57.970 56.400 -0.212 0.000 0.821 347 E CB -0.079 29.550 29.700 -0.117 0.000 0.750 347 E HN 0.603 nan 8.360 nan 0.000 0.477 348 T N -1.329 113.063 114.554 -0.270 0.000 3.118 348 T HA 0.018 4.368 4.350 -0.000 0.000 0.260 348 T C 1.497 176.083 174.700 -0.189 0.000 1.139 348 T CA 0.252 62.276 62.100 -0.126 0.000 1.085 348 T CB -0.115 68.808 68.868 0.090 0.000 0.934 348 T HN 0.077 nan 8.240 nan 0.000 0.518 349 L N 1.571 122.538 121.223 -0.426 0.000 2.627 349 L HA 0.208 4.548 4.340 -0.000 0.000 0.232 349 L C 0.340 177.093 176.870 -0.196 0.000 1.150 349 L CA -0.144 54.445 54.840 -0.418 0.000 0.917 349 L CB -0.687 40.910 42.059 -0.770 0.000 1.104 349 L HN 0.181 nan 8.230 nan 0.000 0.445 350 T N 0.088 114.581 114.554 -0.101 0.000 2.749 350 T HA 0.130 4.480 4.350 -0.000 0.000 0.295 350 T C 0.128 174.877 174.700 0.082 0.000 0.936 350 T CA -0.614 61.496 62.100 0.018 0.000 1.060 350 T CB 0.838 69.723 68.868 0.029 0.000 0.904 350 T HN 0.024 nan 8.240 nan 0.000 0.500 351 D N 1.907 122.409 120.400 0.170 0.000 2.443 351 D HA -0.010 4.630 4.640 -0.000 0.000 0.234 351 D C 1.371 177.683 176.300 0.020 0.000 1.172 351 D CA -0.193 53.877 54.000 0.117 0.000 0.878 351 D CB 0.679 41.551 40.800 0.120 0.000 1.204 351 D HN 0.409 nan 8.370 nan 0.000 0.453 352 R N 2.571 123.060 120.500 -0.018 0.000 2.112 352 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 352 R C 2.029 178.260 176.300 -0.115 0.000 1.137 352 R CA 2.145 58.218 56.100 -0.044 0.000 0.944 352 R CB -0.264 30.015 30.300 -0.036 0.000 0.857 352 R HN 0.598 nan 8.270 nan 0.000 0.435 353 R N -1.123 119.224 120.500 -0.255 0.000 2.241 353 R HA -0.151 4.189 4.340 -0.000 0.000 0.224 353 R C 0.917 176.954 176.300 -0.439 0.000 1.101 353 R CA 1.728 57.594 56.100 -0.389 0.000 0.995 353 R CB -0.464 29.526 30.300 -0.517 0.000 0.870 353 R HN 0.457 nan 8.270 nan 0.000 0.463 354 Y N 0.713 120.995 120.300 -0.029 0.000 2.485 354 Y HA 0.252 4.802 4.550 -0.000 0.000 0.260 354 Y C 1.433 177.320 175.900 -0.021 0.000 1.173 354 Y CA -0.539 57.542 58.100 -0.031 0.000 1.252 354 Y CB 0.472 38.914 38.460 -0.029 0.000 1.123 354 Y HN 0.125 nan 8.280 nan 0.000 0.524 355 E N 0.999 121.244 120.200 0.075 0.000 2.077 355 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 355 E C -0.753 175.873 176.600 0.044 0.000 0.989 355 E CA 1.115 57.545 56.400 0.050 0.000 0.800 355 E CB -0.927 28.785 29.700 0.021 0.000 0.746 355 E HN 0.414 nan 8.360 nan 0.000 0.452 356 P HA -0.159 nan 4.420 nan 0.000 0.219 356 P C 1.029 178.353 177.300 0.041 0.000 1.146 356 P CA 1.084 64.202 63.100 0.031 0.000 0.808 356 P CB -0.002 31.711 31.700 0.021 0.000 0.779 357 L N -2.153 119.109 121.223 0.065 0.000 2.291 357 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 357 L C 2.023 178.911 176.870 0.030 0.000 1.120 357 L CA 0.378 55.246 54.840 0.047 0.000 0.799 357 L CB -0.788 41.301 42.059 0.050 0.000 0.925 357 L HN -0.020 nan 8.230 nan 0.000 0.446 358 L N 0.057 121.300 121.223 0.034 0.000 2.042 358 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 358 L C 1.347 178.227 176.870 0.016 0.000 1.076 358 L CA 1.397 56.250 54.840 0.021 0.000 0.749 358 L CB -0.873 41.197 42.059 0.018 0.000 0.893 358 L HN 0.525 nan 8.230 nan 0.000 0.432 359 E N 0.000 120.210 120.200 0.017 0.000 2.725 359 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 359 E CA 0.000 56.408 56.400 0.014 0.000 0.976 359 E CB 0.000 29.707 29.700 0.012 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440