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 1xfb_1_H DATA FIRST_RESID 3 DATA SEQUENCE HSYPALSAEQ KKELSDIALR IVAPGKGILA ADESVGSMAK RLSQIGVENT DATA SEQUENCE EENRRLYRQV LFSADDRVKK CIGGVIFFHE TLYQKDDNGV PFVRTIQDKG DATA SEQUENCE IVVGIKVDKG VVPLAGTDGE TTTQGLDGLS ERCAQYKKDG ADFAKWRCVL DATA SEQUENCE KISERTPSAL AILENANVLA RYASICQQNG IVPIVEPEIL PDGDHDLKRC DATA SEQUENCE QYVTEKVLAA VYKALSDHHV YLEGTLLKPN MVTPGHACPI KYTPEEIAMA DATA SEQUENCE TVTALRRTVP PAVPGVTFLS GGQSEEEASF NLNAINRCPL PRPWALTFSY DATA SEQUENCE GRALQASALN AWRGQRDNAG AATEEFIKRA EVNGLAAQGK YE 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.421 175.328 0.154 0.000 0.993 3 H CA 0.000 56.172 56.048 0.206 0.000 1.023 3 H CB 0.000 29.834 29.762 0.120 0.000 1.292 4 S N 1.024 116.811 115.700 0.146 0.000 2.528 4 S HA 0.391 4.861 4.470 -0.000 0.000 0.303 4 S C -1.066 173.398 174.600 -0.226 0.000 1.123 4 S CA -0.626 57.544 58.200 -0.050 0.000 1.138 4 S CB -0.065 63.092 63.200 -0.072 0.000 0.984 4 S HN 0.286 nan 8.310 nan 0.000 0.474 5 Y N 1.599 121.837 120.300 -0.104 0.000 2.944 5 Y HA 0.392 4.942 4.550 -0.000 0.000 0.335 5 Y C -2.210 173.632 175.900 -0.098 0.000 1.075 5 Y CA -2.536 55.518 58.100 -0.077 0.000 1.240 5 Y CB -0.264 38.162 38.460 -0.056 0.000 1.167 5 Y HN 0.523 nan 8.280 nan 0.000 0.555 6 P HA -0.195 nan 4.420 nan 0.000 0.238 6 P C 0.679 177.968 177.300 -0.018 0.000 1.066 6 P CA 0.780 63.858 63.100 -0.036 0.000 0.836 6 P CB 0.472 32.145 31.700 -0.044 0.000 0.743 7 A N 3.924 126.727 122.820 -0.029 0.000 1.930 7 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 7 A C 0.829 178.392 177.584 -0.035 0.000 1.175 7 A CA 1.134 53.165 52.037 -0.010 0.000 0.627 7 A CB -0.166 18.847 19.000 0.021 0.000 0.815 7 A HN 0.501 nan 8.150 nan 0.000 0.443 8 L N -0.389 120.788 121.223 -0.077 0.000 2.370 8 L HA 0.404 4.744 4.340 -0.000 0.000 0.266 8 L C 0.367 177.164 176.870 -0.122 0.000 1.002 8 L CA -0.769 53.999 54.840 -0.120 0.000 0.818 8 L CB 2.243 44.169 42.059 -0.222 0.000 1.325 8 L HN 0.285 nan 8.230 nan 0.000 0.418 9 S N 0.840 116.479 115.700 -0.103 0.000 2.634 9 S HA 0.428 4.898 4.470 -0.000 0.000 0.261 9 S C 1.081 175.616 174.600 -0.109 0.000 1.271 9 S CA 0.025 58.175 58.200 -0.084 0.000 0.985 9 S CB 1.547 64.712 63.200 -0.058 0.000 0.968 9 S HN 0.720 nan 8.310 nan 0.000 0.568 10 A N 0.894 123.667 122.820 -0.079 0.000 1.902 10 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 10 A C 2.179 179.723 177.584 -0.068 0.000 1.181 10 A CA 1.409 53.403 52.037 -0.072 0.000 0.623 10 A CB -1.011 17.965 19.000 -0.041 0.000 0.818 10 A HN 0.920 nan 8.150 nan 0.000 0.443 11 E N 0.211 120.379 120.200 -0.053 0.000 2.058 11 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 11 E C 2.146 178.716 176.600 -0.052 0.000 0.997 11 E CA 1.568 57.944 56.400 -0.040 0.000 0.801 11 E CB -0.540 29.142 29.700 -0.030 0.000 0.746 11 E HN 0.805 nan 8.360 nan 0.000 0.450 12 Q N 1.061 120.816 119.800 -0.075 0.000 2.061 12 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 12 Q C 2.221 178.139 176.000 -0.137 0.000 0.984 12 Q CA 1.333 57.082 55.803 -0.089 0.000 0.846 12 Q CB -0.202 28.477 28.738 -0.100 0.000 0.902 12 Q HN 0.226 nan 8.270 nan 0.000 0.421 13 K N 0.685 120.932 120.400 -0.254 0.000 2.063 13 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 13 K C 2.078 178.644 176.600 -0.057 0.000 1.048 13 K CA 1.263 57.277 56.287 -0.456 0.000 0.928 13 K CB -0.100 32.017 32.500 -0.637 0.000 0.713 13 K HN -0.075 nan 8.250 nan 0.000 0.442 14 K N 1.929 122.316 120.400 -0.022 0.000 1.978 14 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 14 K C 1.943 178.572 176.600 0.047 0.000 1.049 14 K CA 2.047 58.356 56.287 0.037 0.000 0.939 14 K CB -0.426 32.081 32.500 0.012 0.000 0.721 14 K HN 0.201 nan 8.250 nan 0.000 0.441 15 E N -0.024 120.189 120.200 0.021 0.000 2.114 15 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 15 E C 2.031 178.663 176.600 0.054 0.000 1.008 15 E CA 1.768 58.185 56.400 0.029 0.000 0.810 15 E CB -0.213 29.495 29.700 0.014 0.000 0.739 15 E HN 0.366 nan 8.360 nan 0.000 0.456 16 L N 0.207 121.475 121.223 0.075 0.000 1.994 16 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 16 L C 2.869 179.821 176.870 0.136 0.000 1.071 16 L CA 1.324 56.237 54.840 0.121 0.000 0.745 16 L CB -0.652 41.515 42.059 0.179 0.000 0.892 16 L HN 0.190 nan 8.230 nan 0.000 0.431 17 S N -0.276 115.540 115.700 0.194 0.000 2.365 17 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 17 S C 1.644 176.279 174.600 0.059 0.000 1.039 17 S CA 1.857 60.135 58.200 0.129 0.000 1.033 17 S CB -0.296 62.999 63.200 0.157 0.000 0.887 17 S HN 0.390 nan 8.310 nan 0.000 0.447 18 D N 1.377 121.809 120.400 0.054 0.000 2.088 18 D HA -0.089 4.551 4.640 -0.000 0.000 0.191 18 D C 2.000 178.307 176.300 0.013 0.000 0.992 18 D CA 1.535 55.551 54.000 0.027 0.000 0.831 18 D CB -0.694 40.122 40.800 0.026 0.000 0.973 18 D HN 0.463 nan 8.370 nan 0.000 0.447 19 I N 1.401 121.985 120.570 0.024 0.000 2.145 19 I HA -0.348 3.822 4.170 -0.000 0.000 0.244 19 I C 2.527 178.626 176.117 -0.030 0.000 1.075 19 I CA 1.385 62.693 61.300 0.013 0.000 1.332 19 I CB -0.375 37.656 38.000 0.050 0.000 1.033 19 I HN -0.053 nan 8.210 nan 0.000 0.410 20 A N 1.086 123.896 122.820 -0.018 0.000 1.865 20 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 20 A C 2.295 179.832 177.584 -0.078 0.000 1.191 20 A CA 1.614 53.617 52.037 -0.057 0.000 0.623 20 A CB -0.967 18.018 19.000 -0.025 0.000 0.826 20 A HN 0.406 nan 8.150 nan 0.000 0.444 21 L N -1.111 120.085 121.223 -0.044 0.000 2.083 21 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 21 L C 2.860 179.695 176.870 -0.058 0.000 1.083 21 L CA 1.443 56.257 54.840 -0.044 0.000 0.752 21 L CB -0.487 41.559 42.059 -0.021 0.000 0.899 21 L HN 0.363 nan 8.230 nan 0.000 0.433 22 R N 0.130 120.596 120.500 -0.057 0.000 2.081 22 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 22 R C 2.289 178.529 176.300 -0.100 0.000 1.131 22 R CA 1.427 57.491 56.100 -0.060 0.000 0.960 22 R CB -0.439 29.836 30.300 -0.043 0.000 0.856 22 R HN 0.328 nan 8.270 nan 0.000 0.436 23 I N 0.709 121.185 120.570 -0.156 0.000 2.179 23 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 23 I C 1.937 177.924 176.117 -0.216 0.000 1.088 23 I CA 1.267 62.421 61.300 -0.243 0.000 1.357 23 I CB -0.247 37.504 38.000 -0.415 0.000 1.051 23 I HN 0.071 nan 8.210 nan 0.000 0.409 24 V N -0.838 118.971 119.914 -0.174 0.000 3.499 24 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 24 V C 1.062 177.099 176.094 -0.095 0.000 1.319 24 V CA -0.572 61.638 62.300 -0.149 0.000 1.194 24 V CB -1.597 30.154 31.823 -0.121 0.000 1.072 24 V HN 0.219 nan 8.190 nan 0.000 0.426 25 A N 1.410 124.181 122.820 -0.082 0.000 2.586 25 A HA 0.355 4.675 4.320 -0.000 0.000 0.231 25 A C -1.741 175.820 177.584 -0.038 0.000 1.055 25 A CA -0.549 51.458 52.037 -0.049 0.000 0.756 25 A CB -0.778 18.197 19.000 -0.042 0.000 0.988 25 A HN 0.485 nan 8.150 nan 0.000 0.509 26 P HA 0.053 nan 4.420 nan 0.000 0.261 26 P C 1.106 178.410 177.300 0.007 0.000 1.158 26 P CA 2.235 65.335 63.100 0.000 0.000 0.758 26 P CB 0.212 31.913 31.700 0.003 0.000 0.763 27 G N 1.716 110.533 108.800 0.027 0.000 2.186 27 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 27 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 27 G C 0.027 174.962 174.900 0.059 0.000 0.982 27 G CA 0.337 45.467 45.100 0.050 0.000 0.670 27 G HN 0.549 nan 8.290 nan 0.000 0.533 28 K N -0.220 120.181 120.400 0.002 0.000 2.203 28 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 28 K C 0.609 177.046 176.600 -0.272 0.000 0.944 28 K CA -0.079 56.173 56.287 -0.058 0.000 0.829 28 K CB 1.943 34.395 32.500 -0.079 0.000 1.125 28 K HN 0.305 nan 8.250 nan 0.000 0.430 29 G N 1.481 109.954 108.800 -0.545 0.000 3.086 29 G HA2 0.656 4.616 3.960 -0.000 0.000 0.282 29 G HA3 0.656 4.616 3.960 -0.000 0.000 0.282 29 G C -1.201 173.176 174.900 -0.871 0.000 1.343 29 G CA -0.752 43.419 45.100 -1.548 0.000 0.895 29 G HN 0.454 nan 8.290 nan 0.000 0.557 30 I N 0.321 120.394 120.570 -0.828 0.000 2.433 30 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 30 I C -0.971 175.204 176.117 0.097 0.000 1.001 30 I CA -0.755 60.423 61.300 -0.204 0.000 1.119 30 I CB 2.151 40.080 38.000 -0.119 0.000 1.289 30 I HN 0.274 nan 8.210 nan 0.000 0.438 31 L N 6.918 128.253 121.223 0.187 0.000 2.260 31 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 31 L C 0.087 177.048 176.870 0.153 0.000 1.057 31 L CA -0.027 54.955 54.840 0.236 0.000 0.811 31 L CB 0.966 43.163 42.059 0.230 0.000 1.184 31 L HN 0.667 nan 8.230 nan 0.000 0.429 32 A N 5.052 127.967 122.820 0.158 0.000 2.621 32 A HA 0.693 5.013 4.320 -0.000 0.000 0.329 32 A C 0.554 178.162 177.584 0.039 0.000 1.458 32 A CA 0.091 52.199 52.037 0.117 0.000 1.052 32 A CB -0.056 19.037 19.000 0.154 0.000 1.142 32 A HN 1.052 nan 8.150 nan 0.000 0.523 33 A N 2.816 125.622 122.820 -0.024 0.000 2.827 33 A HA 0.352 4.672 4.320 -0.000 0.000 0.300 33 A C 0.490 178.065 177.584 -0.015 0.000 1.237 33 A CA 0.090 52.072 52.037 -0.092 0.000 0.964 33 A CB -0.174 18.686 19.000 -0.234 0.000 1.143 33 A HN 0.716 nan 8.150 nan 0.000 0.554 34 D N -0.311 120.120 120.400 0.053 0.000 2.538 34 D HA 0.065 4.704 4.640 -0.000 0.000 0.234 34 D C -0.547 175.817 176.300 0.107 0.000 1.191 34 D CA -0.165 53.929 54.000 0.157 0.000 0.828 34 D CB -0.083 40.806 40.800 0.147 0.000 0.981 34 D HN 0.307 nan 8.370 nan 0.000 0.490 35 E N 1.148 121.330 120.200 -0.029 0.000 2.406 35 E HA 0.090 4.440 4.350 -0.000 0.000 0.258 35 E C 0.420 176.726 176.600 -0.491 0.000 1.043 35 E CA -0.088 56.218 56.400 -0.158 0.000 0.929 35 E CB 0.602 30.227 29.700 -0.126 0.000 0.969 35 E HN 0.264 nan 8.360 nan 0.000 0.462 36 S N 1.753 117.179 115.700 -0.456 0.000 2.566 36 S HA -0.076 4.394 4.470 -0.000 0.000 0.280 36 S C 1.268 175.475 174.600 -0.655 0.000 1.343 36 S CA -0.442 57.316 58.200 -0.736 0.000 1.036 36 S CB 1.336 64.418 63.200 -0.197 0.000 0.866 36 S HN 0.481 nan 8.310 nan 0.000 0.526 37 V N 2.903 122.423 119.914 -0.657 0.000 2.688 37 V HA -0.054 4.066 4.120 -0.000 0.000 0.256 37 V C 1.902 177.904 176.094 -0.155 0.000 1.084 37 V CA 2.573 64.702 62.300 -0.285 0.000 1.103 37 V CB -1.394 30.387 31.823 -0.070 0.000 0.688 37 V HN 1.049 nan 8.190 nan 0.000 0.480 38 G N -0.023 108.696 108.800 -0.136 0.000 2.454 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 38 G C 1.798 176.645 174.900 -0.090 0.000 1.217 38 G CA 1.094 46.145 45.100 -0.082 0.000 0.799 38 G HN 0.737 nan 8.290 nan 0.000 0.538 39 S N 0.157 115.792 115.700 -0.107 0.000 2.419 39 S HA -0.103 4.366 4.470 -0.000 0.000 0.233 39 S C 2.246 176.786 174.600 -0.100 0.000 1.016 39 S CA 1.686 59.831 58.200 -0.091 0.000 0.974 39 S CB -0.275 62.873 63.200 -0.087 0.000 0.786 39 S HN 0.167 nan 8.310 nan 0.000 0.492 40 M N 2.333 121.853 119.600 -0.133 0.000 2.296 40 M HA 0.235 4.715 4.480 -0.000 0.000 0.265 40 M C 2.146 178.397 176.300 -0.082 0.000 1.064 40 M CA 0.983 56.213 55.300 -0.117 0.000 1.109 40 M CB -0.952 31.562 32.600 -0.144 0.000 1.396 40 M HN 0.422 nan 8.290 nan 0.000 0.430 41 A N -0.156 122.621 122.820 -0.072 0.000 1.877 41 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 41 A C 2.173 179.725 177.584 -0.053 0.000 1.186 41 A CA 1.774 53.781 52.037 -0.050 0.000 0.620 41 A CB -0.563 18.412 19.000 -0.041 0.000 0.822 41 A HN 0.521 nan 8.150 nan 0.000 0.443 42 K N -0.557 119.809 120.400 -0.057 0.000 2.026 42 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 42 K C 2.316 178.878 176.600 -0.064 0.000 1.048 42 K CA 1.491 57.745 56.287 -0.055 0.000 0.929 42 K CB -0.229 32.240 32.500 -0.051 0.000 0.713 42 K HN 0.403 nan 8.250 nan 0.000 0.439 43 R N 0.756 121.210 120.500 -0.076 0.000 2.081 43 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 43 R C 2.435 178.672 176.300 -0.104 0.000 1.131 43 R CA 1.043 57.087 56.100 -0.094 0.000 0.960 43 R CB -0.383 29.848 30.300 -0.115 0.000 0.856 43 R HN 0.177 nan 8.270 nan 0.000 0.436 44 L N 0.780 121.948 121.223 -0.092 0.000 2.093 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 44 L C 2.775 179.603 176.870 -0.071 0.000 1.085 44 L CA 1.443 56.239 54.840 -0.073 0.000 0.755 44 L CB -0.596 41.444 42.059 -0.031 0.000 0.904 44 L HN 0.310 nan 8.230 nan 0.000 0.435 45 S N -0.270 115.393 115.700 -0.062 0.000 2.383 45 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 45 S C 1.817 176.379 174.600 -0.064 0.000 1.030 45 S CA 1.257 59.423 58.200 -0.058 0.000 1.002 45 S CB -0.475 62.696 63.200 -0.048 0.000 0.829 45 S HN 0.503 nan 8.310 nan 0.000 0.467 46 Q N 0.887 120.648 119.800 -0.066 0.000 2.297 46 Q HA 0.032 4.372 4.340 -0.000 0.000 0.208 46 Q C 1.789 177.747 176.000 -0.071 0.000 0.981 46 Q CA 1.428 57.193 55.803 -0.064 0.000 0.876 46 Q CB -0.537 28.164 28.738 -0.062 0.000 0.921 46 Q HN 0.982 nan 8.270 nan 0.000 0.446 47 I N -5.074 115.445 120.570 -0.086 0.000 3.856 47 I HA 0.464 4.634 4.170 -0.000 0.000 0.330 47 I C 0.752 176.788 176.117 -0.135 0.000 1.546 47 I CA -0.037 61.199 61.300 -0.107 0.000 1.132 47 I CB 0.372 38.303 38.000 -0.115 0.000 1.157 47 I HN 0.118 nan 8.210 nan 0.000 0.440 48 G N 1.823 110.559 108.800 -0.108 0.000 2.552 48 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 48 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 48 G C 0.140 174.973 174.900 -0.113 0.000 1.174 48 G CA 0.120 45.155 45.100 -0.108 0.000 0.955 48 G HN 0.971 nan 8.290 nan 0.000 0.546 49 V N 0.223 120.049 119.914 -0.146 0.000 3.910 49 V HA -0.099 4.021 4.120 -0.000 0.000 0.510 49 V C 0.621 176.682 176.094 -0.054 0.000 0.682 49 V CA 1.668 63.893 62.300 -0.126 0.000 2.016 49 V CB -0.722 31.009 31.823 -0.153 0.000 2.410 49 V HN 1.152 nan 8.190 nan 0.000 0.511 50 E N 3.151 123.331 120.200 -0.033 0.000 2.392 50 E HA 0.164 4.514 4.350 -0.000 0.000 0.264 50 E C 0.601 177.209 176.600 0.014 0.000 1.024 50 E CA -0.129 56.265 56.400 -0.010 0.000 0.903 50 E CB 0.294 29.992 29.700 -0.002 0.000 0.963 50 E HN 0.665 nan 8.360 nan 0.000 0.432 51 N N 2.029 120.735 118.700 0.010 0.000 3.050 51 N HA 0.049 4.788 4.740 -0.000 0.000 0.289 51 N C -1.189 174.342 175.510 0.036 0.000 1.209 51 N CA 0.086 53.148 53.050 0.020 0.000 1.154 51 N CB -0.016 38.471 38.487 -0.000 0.000 1.444 51 N HN 0.215 nan 8.380 nan 0.000 0.529 52 T N 0.337 114.926 114.554 0.058 0.000 2.912 52 T HA 0.176 4.526 4.350 -0.000 0.000 0.280 52 T C 1.251 176.004 174.700 0.088 0.000 0.989 52 T CA -0.567 61.573 62.100 0.067 0.000 0.995 52 T CB 1.329 70.240 68.868 0.072 0.000 1.077 52 T HN 0.331 nan 8.240 nan 0.000 0.531 53 E N 0.187 120.443 120.200 0.093 0.000 2.107 53 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 53 E C 2.019 178.697 176.600 0.130 0.000 0.982 53 E CA 0.549 57.020 56.400 0.118 0.000 0.809 53 E CB 0.155 29.925 29.700 0.116 0.000 0.756 53 E HN 0.464 nan 8.360 nan 0.000 0.459 54 E N 0.950 121.220 120.200 0.117 0.000 2.031 54 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 54 E C 1.796 178.494 176.600 0.164 0.000 0.994 54 E CA 0.778 57.255 56.400 0.128 0.000 0.800 54 E CB -0.179 29.585 29.700 0.106 0.000 0.752 54 E HN 0.187 nan 8.360 nan 0.000 0.447 55 N N 0.792 119.594 118.700 0.171 0.000 2.205 55 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 55 N C 1.849 177.516 175.510 0.262 0.000 1.015 55 N CA 0.804 54.008 53.050 0.256 0.000 0.862 55 N CB -0.233 38.383 38.487 0.216 0.000 0.986 55 N HN 0.179 nan 8.380 nan 0.000 0.429 56 R N 0.543 121.149 120.500 0.177 0.000 2.062 56 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 56 R C 2.271 178.640 176.300 0.116 0.000 1.128 56 R CA 0.572 56.757 56.100 0.142 0.000 0.960 56 R CB -0.199 30.171 30.300 0.118 0.000 0.855 56 R HN 0.191 nan 8.270 nan 0.000 0.432 57 R N 1.232 121.836 120.500 0.174 0.000 2.091 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 57 R C 2.251 178.658 176.300 0.179 0.000 1.136 57 R CA 1.402 57.658 56.100 0.260 0.000 0.959 57 R CB -0.337 30.112 30.300 0.248 0.000 0.856 57 R HN 0.177 nan 8.270 nan 0.000 0.437 58 L N -0.447 120.854 121.223 0.130 0.000 1.989 58 L HA -0.248 4.091 4.340 -0.000 0.000 0.211 58 L C 2.554 179.263 176.870 -0.267 0.000 1.071 58 L CA 1.693 56.573 54.840 0.066 0.000 0.749 58 L CB -0.817 41.398 42.059 0.261 0.000 0.890 58 L HN 0.274 nan 8.230 nan 0.000 0.431 59 Y N 1.048 120.993 120.300 -0.591 0.000 2.145 59 Y HA -0.208 4.341 4.550 -0.000 0.000 0.286 59 Y C 2.762 178.175 175.900 -0.812 0.000 1.145 59 Y CA 1.359 58.814 58.100 -1.076 0.000 1.148 59 Y CB -0.232 37.684 38.460 -0.908 0.000 0.981 59 Y HN 0.009 nan 8.280 nan 0.000 0.507 60 R N 0.499 120.462 120.500 -0.895 0.000 2.127 60 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 60 R C 2.239 177.607 176.300 -1.553 0.000 1.134 60 R CA 1.615 56.903 56.100 -1.354 0.000 0.975 60 R CB -0.983 28.734 30.300 -0.972 0.000 0.865 60 R HN 0.591 nan 8.270 nan 0.000 0.447 61 Q N 0.758 120.039 119.800 -0.865 0.000 2.084 61 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 61 Q C 1.992 177.704 176.000 -0.480 0.000 0.978 61 Q CA 1.403 56.928 55.803 -0.463 0.000 0.844 61 Q CB 0.126 28.886 28.738 0.037 0.000 0.898 61 Q HN 0.099 nan 8.270 nan 0.000 0.426 62 V N 1.202 120.750 119.914 -0.610 0.000 2.380 62 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 62 V C 2.261 178.056 176.094 -0.497 0.000 1.063 62 V CA 1.676 63.672 62.300 -0.507 0.000 1.055 62 V CB -0.541 30.890 31.823 -0.655 0.000 0.657 62 V HN 0.395 nan 8.190 nan 0.000 0.455 63 L N -1.604 119.097 121.223 -0.870 0.000 2.049 63 L HA -0.037 4.303 4.340 -0.000 0.000 0.203 63 L C 2.386 179.023 176.870 -0.389 0.000 1.074 63 L CA 1.275 55.588 54.840 -0.880 0.000 0.749 63 L CB -0.673 40.532 42.059 -1.423 0.000 0.907 63 L HN 0.244 nan 8.230 nan 0.000 0.439 64 F N 0.610 120.301 119.950 -0.431 0.000 2.546 64 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 64 F C 2.620 178.380 175.800 -0.066 0.000 1.120 64 F CA 0.673 58.525 58.000 -0.247 0.000 1.456 64 F CB -1.341 37.425 39.000 -0.390 0.000 1.088 64 F HN 0.151 nan 8.300 nan 0.000 0.572 65 S N -0.737 115.011 115.700 0.080 0.000 2.631 65 S HA 0.451 4.921 4.470 -0.000 0.000 0.217 65 S C 1.038 175.699 174.600 0.102 0.000 0.958 65 S CA -0.090 58.169 58.200 0.099 0.000 0.920 65 S CB -0.778 62.457 63.200 0.058 0.000 0.776 65 S HN 0.168 nan 8.310 nan 0.000 0.517 66 A N 2.689 125.596 122.820 0.145 0.000 2.520 66 A HA 0.377 4.697 4.320 -0.000 0.000 0.235 66 A C 0.570 178.211 177.584 0.094 0.000 1.065 66 A CA -0.069 52.053 52.037 0.142 0.000 0.764 66 A CB -0.178 18.959 19.000 0.229 0.000 1.002 66 A HN 0.664 nan 8.150 nan 0.000 0.502 67 D N 0.444 120.876 120.400 0.054 0.000 2.398 67 D HA 0.149 4.789 4.640 -0.000 0.000 0.264 67 D C 0.175 176.493 176.300 0.030 0.000 1.263 67 D CA -0.121 53.903 54.000 0.041 0.000 1.037 67 D CB 0.156 40.972 40.800 0.028 0.000 1.101 67 D HN 0.363 nan 8.370 nan 0.000 0.551 68 D N -1.709 118.705 120.400 0.024 0.000 2.309 68 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 68 D C 1.804 178.107 176.300 0.005 0.000 0.968 68 D CA 0.640 54.651 54.000 0.018 0.000 0.882 68 D CB -0.215 40.595 40.800 0.017 0.000 0.918 68 D HN 0.508 nan 8.370 nan 0.000 0.503 69 R N 0.037 120.532 120.500 -0.008 0.000 2.316 69 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 69 R C 1.691 177.967 176.300 -0.039 0.000 1.029 69 R CA 0.269 56.356 56.100 -0.021 0.000 1.018 69 R CB -0.384 29.899 30.300 -0.029 0.000 0.888 69 R HN 0.035 nan 8.270 nan 0.000 0.471 70 V N 1.443 121.334 119.914 -0.038 0.000 3.129 70 V HA -0.074 4.046 4.120 -0.000 0.000 0.259 70 V C 1.685 177.779 176.094 -0.001 0.000 1.116 70 V CA 1.305 63.575 62.300 -0.052 0.000 1.127 70 V CB -0.179 31.627 31.823 -0.029 0.000 0.742 70 V HN 0.313 nan 8.190 nan 0.000 0.474 71 K N 0.659 121.064 120.400 0.009 0.000 2.148 71 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 71 K C 2.029 178.635 176.600 0.010 0.000 1.050 71 K CA 1.659 57.956 56.287 0.016 0.000 0.942 71 K CB -0.099 32.410 32.500 0.015 0.000 0.724 71 K HN 0.619 nan 8.250 nan 0.000 0.446 72 K N 0.180 120.583 120.400 0.005 0.000 2.228 72 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 72 K C 1.861 178.472 176.600 0.017 0.000 1.051 72 K CA 1.362 57.654 56.287 0.007 0.000 0.960 72 K CB -0.004 32.498 32.500 0.004 0.000 0.743 72 K HN 0.258 nan 8.250 nan 0.000 0.458 73 C N -0.189 119.126 119.300 0.026 0.000 3.228 73 C HA 0.522 4.982 4.460 -0.000 0.000 0.290 73 C C 0.355 175.416 174.990 0.117 0.000 1.301 73 C CA -1.010 58.054 59.018 0.076 0.000 1.703 73 C CB -0.247 27.532 27.740 0.064 0.000 2.141 73 C HN 0.215 nan 8.230 nan 0.000 0.656 74 I N 2.860 123.469 120.570 0.066 0.000 2.390 74 I HA 0.373 4.542 4.170 -0.000 0.000 0.283 74 I C 1.309 177.427 176.117 0.003 0.000 1.016 74 I CA 0.018 61.356 61.300 0.063 0.000 1.151 74 I CB 0.687 38.761 38.000 0.123 0.000 1.293 74 I HN 0.354 nan 8.210 nan 0.000 0.458 75 G N 4.616 113.371 108.800 -0.075 0.000 2.539 75 G HA2 0.316 4.276 3.960 -0.000 0.000 0.215 75 G HA3 0.316 4.276 3.960 -0.000 0.000 0.215 75 G C 0.616 175.467 174.900 -0.082 0.000 1.141 75 G CA 0.414 45.458 45.100 -0.094 0.000 0.806 75 G HN 0.707 nan 8.290 nan 0.000 0.533 76 G N -1.539 107.223 108.800 -0.063 0.000 2.698 76 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 76 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 76 G C -2.079 172.935 174.900 0.190 0.000 1.437 76 G CA -0.402 44.727 45.100 0.049 0.000 0.852 76 G HN 0.376 nan 8.290 nan 0.000 0.499 77 V N 1.188 121.305 119.914 0.338 0.000 2.531 77 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 77 V C -0.192 176.056 176.094 0.257 0.000 1.034 77 V CA -0.588 61.840 62.300 0.214 0.000 0.865 77 V CB 1.600 33.432 31.823 0.015 0.000 0.995 77 V HN 0.663 nan 8.190 nan 0.000 0.424 78 I N 5.064 125.734 120.570 0.166 0.000 2.312 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 78 I C -0.522 175.603 176.117 0.013 0.000 1.031 78 I CA 0.039 61.386 61.300 0.080 0.000 1.293 78 I CB 0.566 38.641 38.000 0.125 0.000 1.403 78 I HN 0.397 nan 8.210 nan 0.000 0.484 79 F N 5.839 125.727 119.950 -0.103 0.000 2.377 79 F HA 0.356 4.883 4.527 -0.000 0.000 0.328 79 F C 0.065 175.873 175.800 0.014 0.000 1.094 79 F CA -0.487 57.492 58.000 -0.036 0.000 1.093 79 F CB 0.948 39.855 39.000 -0.155 0.000 1.214 79 F HN 0.255 nan 8.300 nan 0.000 0.518 80 F N 1.648 121.690 119.950 0.153 0.000 2.404 80 F HA 0.258 4.785 4.527 -0.000 0.000 0.339 80 F C 1.417 177.316 175.800 0.165 0.000 1.105 80 F CA -0.634 57.435 58.000 0.116 0.000 1.087 80 F CB 0.534 39.594 39.000 0.100 0.000 1.143 80 F HN 0.638 nan 8.300 nan 0.000 0.491 81 H N 2.730 121.329 119.070 -0.784 0.000 2.280 81 H HA -0.309 4.247 4.556 -0.000 0.000 0.284 81 H C 2.190 177.455 175.328 -0.104 0.000 1.108 81 H CA 2.887 58.662 56.048 -0.456 0.000 1.163 81 H CB -0.285 29.182 29.762 -0.492 0.000 1.358 81 H HN 0.848 nan 8.280 nan 0.000 0.505 82 E N -1.022 119.085 120.200 -0.155 0.000 2.055 82 E HA -0.286 4.063 4.350 -0.000 0.000 0.209 82 E C 2.142 178.905 176.600 0.271 0.000 1.036 82 E CA 2.503 59.036 56.400 0.221 0.000 0.849 82 E CB -0.410 29.601 29.700 0.519 0.000 0.767 82 E HN 0.650 nan 8.360 nan 0.000 0.461 83 T N 1.535 116.324 114.554 0.392 0.000 2.737 83 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 83 T C 1.764 176.718 174.700 0.423 0.000 1.040 83 T CA 1.310 63.701 62.100 0.485 0.000 1.142 83 T CB -0.367 68.824 68.868 0.538 0.000 0.861 83 T HN 0.192 nan 8.240 nan 0.000 0.456 84 L N 0.150 121.435 121.223 0.103 0.000 2.447 84 L HA -0.047 4.293 4.340 -0.000 0.000 0.225 84 L C 0.782 177.214 176.870 -0.730 0.000 1.148 84 L CA 1.526 56.068 54.840 -0.496 0.000 0.808 84 L CB -0.433 41.142 42.059 -0.807 0.000 0.928 84 L HN 0.351 nan 8.230 nan 0.000 0.448 85 Y N -1.850 118.401 120.300 -0.082 0.000 2.641 85 Y HA 0.342 4.892 4.550 -0.000 0.000 0.248 85 Y C 0.741 176.612 175.900 -0.048 0.000 1.170 85 Y CA -0.706 57.340 58.100 -0.089 0.000 1.201 85 Y CB 0.056 38.446 38.460 -0.117 0.000 1.232 85 Y HN 0.161 nan 8.280 nan 0.000 0.537 86 Q N 0.894 120.750 119.800 0.093 0.000 2.212 86 Q HA 0.480 4.820 4.340 -0.000 0.000 0.238 86 Q C -0.582 175.132 176.000 -0.476 0.000 0.955 86 Q CA -0.625 55.147 55.803 -0.052 0.000 0.906 86 Q CB 1.734 30.570 28.738 0.162 0.000 1.215 86 Q HN 0.157 nan 8.270 nan 0.000 0.478 87 K N 0.761 120.797 120.400 -0.607 0.000 2.395 87 K HA 0.224 4.544 4.320 -0.000 0.000 0.247 87 K C -1.088 175.051 176.600 -0.768 0.000 0.973 87 K CA -0.870 55.001 56.287 -0.693 0.000 0.828 87 K CB 1.317 33.646 32.500 -0.285 0.000 1.272 87 K HN 0.625 nan 8.250 nan 0.000 0.439 88 D N -0.281 119.815 120.400 -0.506 0.000 2.414 88 D HA -0.003 4.637 4.640 -0.000 0.000 0.251 88 D C 0.259 176.536 176.300 -0.037 0.000 1.252 88 D CA -0.156 53.789 54.000 -0.092 0.000 0.999 88 D CB 0.395 41.286 40.800 0.151 0.000 1.093 88 D HN 0.364 nan 8.370 nan 0.000 0.515 89 D N -0.916 119.510 120.400 0.042 0.000 2.309 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 89 D C 0.645 176.957 176.300 0.020 0.000 0.968 89 D CA 0.676 54.697 54.000 0.034 0.000 0.882 89 D CB -0.188 40.647 40.800 0.058 0.000 0.918 89 D HN 0.371 nan 8.370 nan 0.000 0.503 90 N N -0.046 118.665 118.700 0.018 0.000 2.336 90 N HA 0.076 4.816 4.740 -0.000 0.000 0.189 90 N C 1.275 176.782 175.510 -0.005 0.000 1.113 90 N CA 0.637 53.695 53.050 0.014 0.000 0.858 90 N CB 1.081 39.583 38.487 0.026 0.000 0.970 90 N HN 0.190 nan 8.380 nan 0.000 0.471 91 G N 0.426 109.208 108.800 -0.029 0.000 2.143 91 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 91 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 91 G C -0.169 174.696 174.900 -0.058 0.000 0.991 91 G CA 0.033 45.105 45.100 -0.046 0.000 0.689 91 G HN 0.187 nan 8.290 nan 0.000 0.522 92 V N 1.387 121.265 119.914 -0.059 0.000 2.383 92 V HA 0.400 4.520 4.120 -0.000 0.000 0.275 92 V C -1.633 174.402 176.094 -0.099 0.000 1.036 92 V CA -1.789 60.483 62.300 -0.047 0.000 0.889 92 V CB 1.598 33.424 31.823 0.004 0.000 0.985 92 V HN 0.090 nan 8.190 nan 0.000 0.459 93 P HA 0.045 nan 4.420 nan 0.000 0.260 93 P C 0.719 178.005 177.300 -0.022 0.000 1.185 93 P CA 0.494 63.518 63.100 -0.126 0.000 0.763 93 P CB 0.171 31.812 31.700 -0.099 0.000 0.776 94 F N 1.841 121.798 119.950 0.013 0.000 2.154 94 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 94 F C 2.246 177.981 175.800 -0.109 0.000 1.087 94 F CA 0.717 58.737 58.000 0.034 0.000 1.274 94 F CB -0.431 38.701 39.000 0.220 0.000 1.009 94 F HN 0.126 nan 8.300 nan 0.000 0.485 95 V N 0.020 119.898 119.914 -0.060 0.000 2.295 95 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 95 V C 2.329 178.346 176.094 -0.129 0.000 1.049 95 V CA 2.105 64.230 62.300 -0.292 0.000 1.024 95 V CB -0.652 30.894 31.823 -0.462 0.000 0.648 95 V HN 0.197 nan 8.190 nan 0.000 0.447 96 R N 0.650 121.102 120.500 -0.080 0.000 2.094 96 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 96 R C 2.348 178.647 176.300 -0.002 0.000 1.137 96 R CA 2.688 58.764 56.100 -0.040 0.000 0.943 96 R CB -1.368 28.916 30.300 -0.027 0.000 0.850 96 R HN 0.545 nan 8.270 nan 0.000 0.433 97 T N 0.918 115.495 114.554 0.039 0.000 2.580 97 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 97 T C 1.829 176.556 174.700 0.044 0.000 1.063 97 T CA 1.957 64.097 62.100 0.066 0.000 1.170 97 T CB -0.390 68.562 68.868 0.139 0.000 0.863 97 T HN 0.115 nan 8.240 nan 0.000 0.418 98 I N 1.432 122.014 120.570 0.021 0.000 2.194 98 I HA -0.215 3.955 4.170 -0.000 0.000 0.246 98 I C 2.690 178.821 176.117 0.023 0.000 1.093 98 I CA 1.476 62.786 61.300 0.017 0.000 1.355 98 I CB -0.620 37.383 38.000 0.005 0.000 1.046 98 I HN 0.327 nan 8.210 nan 0.000 0.413 99 Q N -0.156 119.644 119.800 -0.000 0.000 2.084 99 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 99 Q C 1.808 177.813 176.000 0.008 0.000 0.978 99 Q CA 1.643 57.444 55.803 -0.003 0.000 0.844 99 Q CB -0.255 28.465 28.738 -0.029 0.000 0.898 99 Q HN 0.506 nan 8.270 nan 0.000 0.426 100 D N 0.681 121.087 120.400 0.011 0.000 2.178 100 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 100 D C 1.104 177.417 176.300 0.022 0.000 0.980 100 D CA 1.132 55.142 54.000 0.016 0.000 0.842 100 D CB -0.022 40.789 40.800 0.020 0.000 0.948 100 D HN 0.174 nan 8.370 nan 0.000 0.472 101 K N -0.335 120.083 120.400 0.029 0.000 2.525 101 K HA 0.141 4.460 4.320 -0.000 0.000 0.192 101 K C 1.103 177.719 176.600 0.027 0.000 1.029 101 K CA 0.447 56.753 56.287 0.032 0.000 1.029 101 K CB 0.412 32.939 32.500 0.045 0.000 0.814 101 K HN 0.131 nan 8.250 nan 0.000 0.503 102 G N 1.868 110.681 108.800 0.023 0.000 2.148 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 102 G C 0.193 175.107 174.900 0.023 0.000 0.981 102 G CA -0.033 45.079 45.100 0.019 0.000 0.670 102 G HN 0.259 nan 8.290 nan 0.000 0.528 103 I N 0.679 121.271 120.570 0.036 0.000 2.581 103 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 103 I C 1.104 177.264 176.117 0.071 0.000 1.047 103 I CA -0.973 60.356 61.300 0.049 0.000 1.374 103 I CB 1.360 39.401 38.000 0.067 0.000 1.423 103 I HN -0.116 nan 8.210 nan 0.000 0.549 104 V N 6.201 126.169 119.914 0.090 0.000 2.649 104 V HA 0.177 4.297 4.120 -0.000 0.000 0.292 104 V C 0.249 176.547 176.094 0.340 0.000 1.055 104 V CA -0.588 61.812 62.300 0.168 0.000 1.023 104 V CB 1.430 33.324 31.823 0.117 0.000 0.992 104 V HN 0.380 nan 8.190 nan 0.000 0.480 105 V N 3.206 123.278 119.914 0.263 0.000 2.472 105 V HA 0.855 4.975 4.120 -0.000 0.000 0.290 105 V C 0.644 176.658 176.094 -0.133 0.000 1.037 105 V CA 0.075 62.454 62.300 0.132 0.000 0.908 105 V CB 1.326 33.065 31.823 -0.140 0.000 0.985 105 V HN 1.077 nan 8.190 nan 0.000 0.454 106 G N 3.612 112.126 108.800 -0.477 0.000 2.672 106 G HA2 0.807 4.766 3.960 -0.000 0.000 0.292 106 G HA3 0.807 4.766 3.960 -0.000 0.000 0.292 106 G C -1.715 172.866 174.900 -0.532 0.000 1.375 106 G CA -0.654 43.735 45.100 -1.184 0.000 0.890 106 G HN 0.567 nan 8.290 nan 0.000 0.476 107 I N -1.140 119.141 120.570 -0.481 0.000 2.647 107 I HA 0.523 4.693 4.170 -0.000 0.000 0.295 107 I C -0.109 175.900 176.117 -0.180 0.000 1.078 107 I CA -1.658 59.440 61.300 -0.336 0.000 1.048 107 I CB 2.124 39.724 38.000 -0.666 0.000 1.239 107 I HN 0.497 nan 8.210 nan 0.000 0.421 108 K N 3.200 123.551 120.400 -0.083 0.000 2.322 108 K HA 0.437 4.757 4.320 -0.000 0.000 0.283 108 K C 0.481 177.070 176.600 -0.018 0.000 1.042 108 K CA -0.144 56.137 56.287 -0.010 0.000 0.958 108 K CB 1.047 33.582 32.500 0.057 0.000 0.984 108 K HN 0.740 nan 8.250 nan 0.000 0.473 109 V N -0.018 119.914 119.914 0.031 0.000 3.612 109 V HA 0.077 4.197 4.120 -0.000 0.000 0.268 109 V C 0.166 176.227 176.094 -0.055 0.000 1.365 109 V CA 0.216 62.583 62.300 0.112 0.000 1.044 109 V CB -0.563 31.456 31.823 0.328 0.000 0.820 109 V HN 0.890 nan 8.190 nan 0.000 0.444 110 D N 1.249 121.431 120.400 -0.364 0.000 2.400 110 D HA 0.074 4.714 4.640 -0.000 0.000 0.238 110 D C 0.254 176.250 176.300 -0.505 0.000 1.157 110 D CA 0.042 53.456 54.000 -0.976 0.000 0.889 110 D CB 0.441 40.309 40.800 -1.553 0.000 1.199 110 D HN 0.300 nan 8.370 nan 0.000 0.436 111 K N 1.532 121.647 120.400 -0.476 0.000 2.981 111 K HA 0.410 4.729 4.320 -0.000 0.000 0.213 111 K C 0.247 176.725 176.600 -0.203 0.000 1.154 111 K CA -0.239 55.910 56.287 -0.229 0.000 1.111 111 K CB 0.353 32.774 32.500 -0.133 0.000 0.975 111 K HN 0.777 nan 8.250 nan 0.000 0.462 112 G N 0.520 109.167 108.800 -0.256 0.000 2.730 112 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 112 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 112 G C -0.770 174.030 174.900 -0.167 0.000 1.343 112 G CA -0.751 44.244 45.100 -0.175 0.000 0.826 112 G HN 0.116 nan 8.290 nan 0.000 0.582 113 V N 0.867 120.716 119.914 -0.109 0.000 2.785 113 V HA 0.769 4.889 4.120 -0.000 0.000 0.300 113 V C 0.918 176.990 176.094 -0.037 0.000 1.062 113 V CA 0.508 62.768 62.300 -0.067 0.000 1.029 113 V CB 1.426 33.221 31.823 -0.046 0.000 1.024 113 V HN 2.096 nan 8.190 nan 0.000 0.477 114 V N 3.278 123.183 119.914 -0.014 0.000 3.114 114 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 114 V C -2.961 173.137 176.094 0.007 0.000 1.168 114 V CA -2.671 59.627 62.300 -0.003 0.000 1.015 114 V CB 1.822 33.647 31.823 0.003 0.000 1.050 114 V HN 0.728 nan 8.190 nan 0.000 0.433 115 P HA 0.345 nan 4.420 nan 0.000 0.271 115 P C -0.742 176.566 177.300 0.014 0.000 1.216 115 P CA 0.066 63.172 63.100 0.010 0.000 0.771 115 P CB 0.364 32.069 31.700 0.007 0.000 0.864 116 L N 2.587 123.819 121.223 0.015 0.000 2.272 116 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 116 L C 0.680 177.558 176.870 0.013 0.000 1.045 116 L CA -0.935 53.915 54.840 0.016 0.000 0.842 116 L CB 0.677 42.746 42.059 0.017 0.000 1.224 116 L HN 0.425 nan 8.230 nan 0.000 0.430 117 A N 2.538 125.366 122.820 0.013 0.000 2.565 117 A HA 0.391 4.711 4.320 -0.000 0.000 0.237 117 A C 1.306 178.897 177.584 0.011 0.000 1.053 117 A CA 0.900 52.943 52.037 0.011 0.000 0.755 117 A CB 0.009 19.015 19.000 0.011 0.000 0.980 117 A HN 1.138 nan 8.150 nan 0.000 0.506 118 G N 1.361 110.167 108.800 0.010 0.000 2.176 118 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.253 118 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.253 118 G C 0.491 175.397 174.900 0.010 0.000 0.979 118 G CA 1.149 46.255 45.100 0.010 0.000 0.641 118 G HN 2.213 nan 8.290 nan 0.000 0.530 119 T N -2.571 111.989 114.554 0.010 0.000 2.938 119 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 119 T C -0.382 174.324 174.700 0.010 0.000 1.028 119 T CA 0.115 62.222 62.100 0.011 0.000 1.005 119 T CB 2.271 71.146 68.868 0.012 0.000 1.157 119 T HN 0.011 nan 8.240 nan 0.000 0.550 120 D N 0.307 120.713 120.400 0.010 0.000 2.619 120 D HA 0.303 4.943 4.640 -0.000 0.000 0.224 120 D C 1.452 177.758 176.300 0.010 0.000 1.133 120 D CA 0.585 54.591 54.000 0.010 0.000 1.017 120 D CB -1.055 39.751 40.800 0.010 0.000 1.077 120 D HN 1.111 nan 8.370 nan 0.000 0.503 121 G N 2.493 111.299 108.800 0.010 0.000 2.249 121 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 121 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 121 G C 0.205 175.111 174.900 0.010 0.000 1.036 121 G CA 0.323 45.428 45.100 0.010 0.000 0.824 121 G HN 0.536 nan 8.290 nan 0.000 0.504 122 E N -0.339 119.867 120.200 0.011 0.000 2.280 122 E HA 0.691 5.040 4.350 -0.000 0.000 0.261 122 E C 0.795 177.403 176.600 0.013 0.000 1.088 122 E CA 0.022 56.429 56.400 0.012 0.000 0.915 122 E CB 1.166 30.873 29.700 0.012 0.000 1.141 122 E HN 0.456 nan 8.360 nan 0.000 0.433 123 T N -2.333 112.230 114.554 0.015 0.000 2.669 123 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 123 T C -0.219 174.498 174.700 0.028 0.000 1.019 123 T CA -0.723 61.388 62.100 0.017 0.000 1.039 123 T CB 1.896 70.770 68.868 0.011 0.000 1.374 123 T HN 0.451 nan 8.240 nan 0.000 0.523 124 T N -1.009 113.567 114.554 0.036 0.000 2.731 124 T HA 0.649 4.999 4.350 -0.000 0.000 0.300 124 T C -1.574 173.169 174.700 0.070 0.000 1.283 124 T CA -0.455 61.684 62.100 0.065 0.000 1.005 124 T CB 1.547 70.455 68.868 0.067 0.000 1.420 124 T HN 0.910 nan 8.240 nan 0.000 0.503 125 T N 2.099 116.740 114.554 0.146 0.000 2.887 125 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 125 T C -0.852 173.957 174.700 0.182 0.000 1.021 125 T CA -0.772 61.382 62.100 0.090 0.000 1.000 125 T CB 1.588 70.490 68.868 0.057 0.000 1.034 125 T HN 0.738 nan 8.240 nan 0.000 0.467 126 Q N 0.477 120.262 119.800 -0.024 0.000 2.297 126 Q HA 0.797 5.137 4.340 -0.000 0.000 0.269 126 Q C 0.419 176.338 176.000 -0.136 0.000 1.051 126 Q CA -1.129 54.707 55.803 0.054 0.000 0.869 126 Q CB 1.789 30.538 28.738 0.019 0.000 1.346 126 Q HN 0.864 nan 8.270 nan 0.000 0.457 127 G N -0.113 108.758 108.800 0.119 0.000 3.254 127 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 127 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 127 G C 0.574 175.696 174.900 0.370 0.000 0.964 127 G CA -0.029 45.120 45.100 0.082 0.000 0.823 127 G HN 0.499 nan 8.290 nan 0.000 0.579 128 L N 1.117 122.623 121.223 0.471 0.000 2.131 128 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 128 L C 0.512 177.480 176.870 0.163 0.000 1.092 128 L CA 0.790 55.803 54.840 0.289 0.000 0.759 128 L CB -0.396 41.768 42.059 0.175 0.000 0.903 128 L HN 0.105 nan 8.230 nan 0.000 0.435 129 D N 0.904 121.380 120.400 0.126 0.000 2.434 129 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 129 D C 1.261 177.596 176.300 0.059 0.000 1.185 129 D CA 1.183 55.227 54.000 0.073 0.000 0.886 129 D CB 0.858 41.689 40.800 0.050 0.000 1.148 129 D HN 0.310 nan 8.370 nan 0.000 0.483 130 G N 2.186 111.011 108.800 0.042 0.000 2.196 130 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.268 130 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.268 130 G C 1.096 176.014 174.900 0.030 0.000 0.975 130 G CA 0.587 45.699 45.100 0.021 0.000 0.648 130 G HN 0.521 nan 8.290 nan 0.000 0.538 131 L N 1.253 122.524 121.223 0.079 0.000 2.081 131 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 131 L C 2.730 179.644 176.870 0.073 0.000 1.080 131 L CA 3.166 58.077 54.840 0.117 0.000 0.754 131 L CB -0.781 41.402 42.059 0.206 0.000 0.893 131 L HN 0.370 nan 8.230 nan 0.000 0.433 132 S N -0.995 114.733 115.700 0.047 0.000 2.356 132 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 132 S C 1.833 176.432 174.600 -0.001 0.000 1.032 132 S CA 1.468 59.683 58.200 0.025 0.000 1.005 132 S CB -0.209 63.001 63.200 0.017 0.000 0.867 132 S HN 0.594 nan 8.310 nan 0.000 0.449 133 E N 1.067 121.255 120.200 -0.019 0.000 2.077 133 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 133 E C 2.313 178.854 176.600 -0.099 0.000 0.989 133 E CA 1.127 57.498 56.400 -0.048 0.000 0.800 133 E CB -0.224 29.446 29.700 -0.049 0.000 0.746 133 E HN 0.474 nan 8.360 nan 0.000 0.452 134 R N -0.270 120.153 120.500 -0.128 0.000 2.081 134 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 134 R C 2.445 178.549 176.300 -0.327 0.000 1.131 134 R CA 1.418 57.332 56.100 -0.311 0.000 0.960 134 R CB -0.725 29.431 30.300 -0.241 0.000 0.856 134 R HN 0.240 nan 8.270 nan 0.000 0.436 135 C N 0.263 119.535 119.300 -0.048 0.000 2.432 135 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 135 C C 2.988 178.001 174.990 0.039 0.000 1.249 135 C CA 0.811 59.881 59.018 0.086 0.000 1.725 135 C CB -1.030 26.772 27.740 0.104 0.000 2.028 135 C HN 0.623 nan 8.230 nan 0.000 0.477 136 A N -0.448 122.369 122.820 -0.005 0.000 1.927 136 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 136 A C 2.166 179.743 177.584 -0.011 0.000 1.185 136 A CA 1.990 54.024 52.037 -0.005 0.000 0.639 136 A CB -0.601 18.388 19.000 -0.017 0.000 0.820 136 A HN 0.641 nan 8.150 nan 0.000 0.451 137 Q N -1.093 118.665 119.800 -0.070 0.000 2.016 137 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 137 Q C 1.977 178.003 176.000 0.044 0.000 0.978 137 Q CA 1.813 57.578 55.803 -0.064 0.000 0.833 137 Q CB -0.526 28.106 28.738 -0.177 0.000 0.895 137 Q HN 0.881 nan 8.270 nan 0.000 0.427 138 Y N 0.573 120.903 120.300 0.050 0.000 2.165 138 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 138 Y C 2.531 178.410 175.900 -0.034 0.000 1.155 138 Y CA 1.128 59.234 58.100 0.010 0.000 1.164 138 Y CB -0.026 38.440 38.460 0.010 0.000 0.978 138 Y HN 0.093 nan 8.280 nan 0.000 0.513 139 K N 1.358 121.847 120.400 0.148 0.000 2.026 139 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 139 K C 1.876 178.500 176.600 0.039 0.000 1.048 139 K CA 1.627 57.956 56.287 0.070 0.000 0.929 139 K CB -0.268 32.265 32.500 0.056 0.000 0.713 139 K HN 0.019 nan 8.250 nan 0.000 0.439 140 K N -0.117 120.308 120.400 0.041 0.000 2.360 140 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 140 K C 0.182 176.793 176.600 0.020 0.000 1.046 140 K CA 1.543 57.844 56.287 0.025 0.000 0.940 140 K CB 0.066 32.580 32.500 0.023 0.000 0.748 140 K HN 0.232 nan 8.250 nan 0.000 0.465 141 D N -1.323 119.093 120.400 0.027 0.000 2.368 141 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 141 D C 0.702 176.930 176.300 -0.120 0.000 1.112 141 D CA 0.625 54.609 54.000 -0.027 0.000 0.834 141 D CB 1.154 41.958 40.800 0.008 0.000 0.953 141 D HN 0.391 nan 8.370 nan 0.000 0.505 142 G N 0.333 109.082 108.800 -0.085 0.000 2.184 142 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.206 142 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.206 142 G C 0.500 175.327 174.900 -0.122 0.000 0.995 142 G CA -0.051 44.981 45.100 -0.114 0.000 0.651 142 G HN 0.545 nan 8.290 nan 0.000 0.511 143 A N 0.075 122.826 122.820 -0.114 0.000 2.327 143 A HA 0.670 4.990 4.320 -0.000 0.000 0.283 143 A C 0.665 178.243 177.584 -0.010 0.000 1.127 143 A CA 0.458 52.423 52.037 -0.121 0.000 0.810 143 A CB 0.563 19.458 19.000 -0.174 0.000 1.066 143 A HN 0.141 nan 8.150 nan 0.000 0.492 144 D N -0.057 120.378 120.400 0.057 0.000 2.514 144 D HA 0.214 4.854 4.640 -0.000 0.000 0.225 144 D C -0.585 175.873 176.300 0.263 0.000 1.159 144 D CA 0.724 54.814 54.000 0.150 0.000 0.823 144 D CB 0.471 41.371 40.800 0.165 0.000 1.097 144 D HN 0.551 nan 8.370 nan 0.000 0.519 145 F N 0.126 120.097 119.950 0.036 0.000 2.668 145 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 145 F C -1.678 174.175 175.800 0.087 0.000 1.117 145 F CA -1.292 56.742 58.000 0.056 0.000 0.951 145 F CB 1.273 40.300 39.000 0.045 0.000 1.323 145 F HN -0.179 nan 8.300 nan 0.000 0.451 146 A N 2.053 124.962 122.820 0.148 0.000 2.486 146 A HA 0.844 5.163 4.320 -0.000 0.000 0.289 146 A C -1.674 176.100 177.584 0.317 0.000 1.176 146 A CA -1.020 51.086 52.037 0.115 0.000 0.757 146 A CB 2.148 21.311 19.000 0.272 0.000 1.337 146 A HN 0.995 nan 8.150 nan 0.000 0.423 147 K N 0.401 120.952 120.400 0.252 0.000 2.464 147 K HA 0.465 4.785 4.320 -0.000 0.000 0.253 147 K C -2.115 174.536 176.600 0.085 0.000 0.933 147 K CA -0.433 55.995 56.287 0.236 0.000 0.801 147 K CB 1.855 34.448 32.500 0.156 0.000 1.271 147 K HN 0.760 nan 8.250 nan 0.000 0.430 148 W N 5.900 127.010 121.300 -0.317 0.000 2.830 148 W HA 0.386 5.046 4.660 -0.000 0.000 0.335 148 W C -1.707 174.640 176.519 -0.287 0.000 1.043 148 W CA -0.683 56.324 57.345 -0.565 0.000 1.239 148 W CB 1.469 30.001 29.460 -1.547 0.000 1.378 148 W HN 0.715 nan 8.180 nan 0.000 0.456 149 R N 5.358 125.734 120.500 -0.206 0.000 2.265 149 R HA 0.579 4.919 4.340 -0.000 0.000 0.328 149 R C -1.014 175.276 176.300 -0.018 0.000 0.969 149 R CA -0.011 56.063 56.100 -0.043 0.000 0.832 149 R CB 0.709 30.973 30.300 -0.060 0.000 1.139 149 R HN 0.438 nan 8.270 nan 0.000 0.457 150 C N 3.482 122.851 119.300 0.115 0.000 2.358 150 C HA 0.644 5.104 4.460 -0.000 0.000 0.354 150 C C -0.476 174.544 174.990 0.049 0.000 1.183 150 C CA -0.525 58.559 59.018 0.110 0.000 2.150 150 C CB 1.519 29.346 27.740 0.146 0.000 2.361 150 C HN 0.564 nan 8.230 nan 0.000 0.535 151 V N 3.716 123.650 119.914 0.034 0.000 2.525 151 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 151 V C -0.399 175.706 176.094 0.018 0.000 1.034 151 V CA -0.260 62.053 62.300 0.021 0.000 0.863 151 V CB 1.322 33.152 31.823 0.011 0.000 0.999 151 V HN 0.670 nan 8.190 nan 0.000 0.423 152 L N 3.824 125.055 121.223 0.014 0.000 2.322 152 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 152 L C -0.218 176.651 176.870 -0.001 0.000 1.012 152 L CA -0.768 54.076 54.840 0.005 0.000 0.815 152 L CB 2.171 44.230 42.059 -0.000 0.000 1.295 152 L HN 0.534 nan 8.230 nan 0.000 0.438 153 K N 1.936 122.332 120.400 -0.007 0.000 2.426 153 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 153 K C -1.568 175.009 176.600 -0.039 0.000 0.941 153 K CA -0.596 55.684 56.287 -0.011 0.000 0.808 153 K CB 2.241 34.744 32.500 0.005 0.000 1.265 153 K HN 0.514 nan 8.250 nan 0.000 0.432 154 I N 2.906 123.431 120.570 -0.076 0.000 2.354 154 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 154 I C 0.051 176.129 176.117 -0.065 0.000 0.989 154 I CA -0.289 60.922 61.300 -0.148 0.000 1.188 154 I CB 1.723 39.449 38.000 -0.455 0.000 1.342 154 I HN 0.766 nan 8.210 nan 0.000 0.457 155 S N 3.606 119.284 115.700 -0.035 0.000 2.727 155 S HA 0.229 4.699 4.470 -0.000 0.000 0.278 155 S C 0.621 175.223 174.600 0.002 0.000 1.186 155 S CA -0.692 57.512 58.200 0.007 0.000 0.836 155 S CB 1.424 64.634 63.200 0.016 0.000 1.186 155 S HN 0.706 nan 8.310 nan 0.000 0.499 156 E N 0.807 121.014 120.200 0.012 0.000 2.187 156 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 156 E C 0.549 177.150 176.600 0.002 0.000 1.004 156 E CA 1.398 57.802 56.400 0.007 0.000 0.813 156 E CB -0.079 29.627 29.700 0.010 0.000 0.736 156 E HN 0.572 nan 8.360 nan 0.000 0.468 157 R N -0.753 119.749 120.500 0.004 0.000 2.672 157 R HA 0.146 4.486 4.340 -0.000 0.000 0.228 157 R C 0.193 176.497 176.300 0.006 0.000 1.501 157 R CA 0.201 56.305 56.100 0.006 0.000 1.514 157 R CB -0.079 30.226 30.300 0.008 0.000 1.489 157 R HN -0.034 nan 8.270 nan 0.000 0.747 158 T N -2.460 112.095 114.554 0.002 0.000 3.156 158 T HA 0.245 4.595 4.350 -0.000 0.000 0.236 158 T C -1.907 172.795 174.700 0.003 0.000 0.978 158 T CA -0.166 61.934 62.100 0.001 0.000 1.240 158 T CB -0.905 67.960 68.868 -0.005 0.000 0.951 158 T HN 0.131 nan 8.240 nan 0.000 0.420 159 P HA 0.253 nan 4.420 nan 0.000 0.262 159 P C -0.055 177.253 177.300 0.013 0.000 1.455 159 P CA -0.084 63.018 63.100 0.003 0.000 1.217 159 P CB -0.391 31.309 31.700 -0.000 0.000 1.625 160 S N 1.879 117.587 115.700 0.012 0.000 2.601 160 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 160 S C 1.670 176.279 174.600 0.015 0.000 1.305 160 S CA -0.202 58.007 58.200 0.015 0.000 1.022 160 S CB 1.264 64.473 63.200 0.014 0.000 0.940 160 S HN 0.304 nan 8.310 nan 0.000 0.525 161 A N 1.730 124.560 122.820 0.017 0.000 1.915 161 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 161 A C 2.028 179.620 177.584 0.012 0.000 1.198 161 A CA 2.049 54.095 52.037 0.015 0.000 0.647 161 A CB -1.173 17.837 19.000 0.016 0.000 0.825 161 A HN 0.979 nan 8.150 nan 0.000 0.456 162 L N -0.404 120.826 121.223 0.013 0.000 1.989 162 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 162 L C 2.760 179.638 176.870 0.013 0.000 1.071 162 L CA 2.527 57.374 54.840 0.013 0.000 0.749 162 L CB -1.078 40.989 42.059 0.014 0.000 0.890 162 L HN 0.378 nan 8.230 nan 0.000 0.431 163 A N -0.408 122.420 122.820 0.013 0.000 1.940 163 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 163 A C 2.283 179.872 177.584 0.009 0.000 1.176 163 A CA 2.307 54.352 52.037 0.013 0.000 0.631 163 A CB -0.921 18.086 19.000 0.012 0.000 0.814 163 A HN 0.570 nan 8.150 nan 0.000 0.446 164 I N -0.778 119.795 120.570 0.005 0.000 2.233 164 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 164 I C 2.502 178.615 176.117 -0.005 0.000 1.093 164 I CA 1.125 62.424 61.300 -0.002 0.000 1.380 164 I CB -0.369 37.630 38.000 -0.002 0.000 1.067 164 I HN 0.478 nan 8.210 nan 0.000 0.413 165 L N 1.085 122.309 121.223 0.001 0.000 1.956 165 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 165 L C 1.562 178.430 176.870 -0.002 0.000 1.073 165 L CA 1.567 56.408 54.840 0.002 0.000 0.762 165 L CB -0.183 41.881 42.059 0.008 0.000 0.889 165 L HN 0.213 nan 8.230 nan 0.000 0.433 166 E N -0.146 120.057 120.200 0.005 0.000 2.416 166 E HA 0.006 4.356 4.350 -0.000 0.000 0.254 166 E C 0.731 177.331 176.600 0.001 0.000 1.241 166 E CA 0.563 56.967 56.400 0.007 0.000 0.969 166 E CB 0.511 30.223 29.700 0.020 0.000 0.999 166 E HN 0.487 nan 8.360 nan 0.000 0.481 167 N N -0.302 118.402 118.700 0.006 0.000 2.405 167 N HA -0.338 4.402 4.740 -0.000 0.000 0.218 167 N C 1.169 176.650 175.510 -0.048 0.000 0.237 167 N CA 2.342 55.400 53.050 0.012 0.000 4.183 167 N CB -1.751 36.749 38.487 0.021 0.000 0.836 167 N HN 0.491 nan 8.380 nan 0.000 0.223 168 A N 0.925 123.712 122.820 -0.055 0.000 1.908 168 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 168 A C 1.965 179.466 177.584 -0.139 0.000 1.181 168 A CA 2.557 54.538 52.037 -0.093 0.000 0.627 168 A CB -0.735 18.225 19.000 -0.067 0.000 0.818 168 A HN 0.622 nan 8.150 nan 0.000 0.445 169 N N -0.316 118.318 118.700 -0.111 0.000 2.171 169 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 169 N C 1.485 176.830 175.510 -0.275 0.000 1.021 169 N CA 1.681 54.635 53.050 -0.160 0.000 0.854 169 N CB -0.242 38.219 38.487 -0.042 0.000 0.994 169 N HN 0.179 nan 8.380 nan 0.000 0.426 170 V N 1.041 120.840 119.914 -0.192 0.000 2.295 170 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 170 V C 2.356 178.159 176.094 -0.486 0.000 1.049 170 V CA 1.385 63.527 62.300 -0.264 0.000 1.024 170 V CB -0.808 30.962 31.823 -0.088 0.000 0.648 170 V HN 0.317 nan 8.190 nan 0.000 0.447 171 L N 0.390 121.380 121.223 -0.388 0.000 1.990 171 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 171 L C 2.842 179.528 176.870 -0.307 0.000 1.072 171 L CA 1.859 56.489 54.840 -0.351 0.000 0.755 171 L CB -0.909 41.037 42.059 -0.189 0.000 0.889 171 L HN 0.381 nan 8.230 nan 0.000 0.432 172 A N -0.399 122.192 122.820 -0.382 0.000 1.908 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 172 A C 2.418 179.691 177.584 -0.518 0.000 1.181 172 A CA 1.514 53.271 52.037 -0.467 0.000 0.627 172 A CB -0.492 18.113 19.000 -0.658 0.000 0.818 172 A HN 0.286 nan 8.150 nan 0.000 0.445 173 R N -1.653 118.500 120.500 -0.578 0.000 2.070 173 R HA -0.180 4.159 4.340 -0.000 0.000 0.232 173 R C 2.202 178.342 176.300 -0.267 0.000 1.138 173 R CA 1.913 57.801 56.100 -0.353 0.000 0.936 173 R CB -1.059 29.080 30.300 -0.268 0.000 0.839 173 R HN 0.771 nan 8.270 nan 0.000 0.429 174 Y N 1.248 121.225 120.300 -0.537 0.000 2.081 174 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 174 Y C 2.204 177.957 175.900 -0.244 0.000 1.163 174 Y CA 1.589 59.386 58.100 -0.505 0.000 1.135 174 Y CB -0.733 37.107 38.460 -1.034 0.000 0.970 174 Y HN 0.092 nan 8.280 nan 0.000 0.498 175 A N -0.148 122.247 122.820 -0.708 0.000 1.865 175 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 175 A C 2.565 179.948 177.584 -0.334 0.000 1.191 175 A CA 2.405 54.055 52.037 -0.646 0.000 0.623 175 A CB -1.675 17.111 19.000 -0.356 0.000 0.826 175 A HN 0.603 nan 8.150 nan 0.000 0.444 176 S N -0.407 115.170 115.700 -0.205 0.000 2.365 176 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 176 S C 1.895 176.452 174.600 -0.072 0.000 1.039 176 S CA 1.724 59.877 58.200 -0.078 0.000 1.033 176 S CB -0.588 62.608 63.200 -0.007 0.000 0.887 176 S HN 0.477 nan 8.310 nan 0.000 0.447 177 I N 0.738 121.251 120.570 -0.095 0.000 2.226 177 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 177 I C 2.585 178.673 176.117 -0.049 0.000 1.100 177 I CA 0.865 62.137 61.300 -0.047 0.000 1.374 177 I CB -0.612 37.380 38.000 -0.014 0.000 1.057 177 I HN 0.420 nan 8.210 nan 0.000 0.413 178 C N 0.485 119.713 119.300 -0.119 0.000 2.436 178 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 178 C C 2.889 177.854 174.990 -0.042 0.000 1.241 178 C CA 0.908 59.877 59.018 -0.082 0.000 1.721 178 C CB -1.105 26.515 27.740 -0.200 0.000 2.043 178 C HN 0.520 nan 8.230 nan 0.000 0.472 179 Q N 0.529 120.294 119.800 -0.058 0.000 2.135 179 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 179 Q C 2.202 178.196 176.000 -0.011 0.000 0.981 179 Q CA 1.759 57.554 55.803 -0.014 0.000 0.856 179 Q CB -0.414 28.329 28.738 0.008 0.000 0.902 179 Q HN 0.835 nan 8.270 nan 0.000 0.425 180 Q N -0.144 119.648 119.800 -0.013 0.000 2.515 180 Q HA -0.028 4.312 4.340 -0.000 0.000 0.212 180 Q C 0.665 176.663 176.000 -0.004 0.000 0.970 180 Q CA 0.685 56.483 55.803 -0.009 0.000 0.941 180 Q CB 0.135 28.871 28.738 -0.002 0.000 0.998 180 Q HN 0.183 nan 8.270 nan 0.000 0.518 181 N N 0.253 118.955 118.700 0.003 0.000 2.282 181 N HA 0.125 4.865 4.740 -0.000 0.000 0.240 181 N C -0.023 175.500 175.510 0.022 0.000 1.182 181 N CA 0.645 53.703 53.050 0.014 0.000 0.874 181 N CB 1.352 39.854 38.487 0.025 0.000 1.126 181 N HN 0.479 nan 8.380 nan 0.000 0.516 182 G N 1.501 110.310 108.800 0.015 0.000 2.249 182 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 182 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 182 G C -0.061 174.867 174.900 0.047 0.000 1.036 182 G CA 0.135 45.250 45.100 0.024 0.000 0.824 182 G HN 0.366 nan 8.290 nan 0.000 0.504 183 I N 0.281 120.882 120.570 0.051 0.000 2.447 183 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 183 I C 0.557 176.722 176.117 0.080 0.000 1.023 183 I CA -1.143 60.204 61.300 0.079 0.000 1.083 183 I CB 2.064 40.116 38.000 0.086 0.000 1.245 183 I HN -0.128 nan 8.210 nan 0.000 0.434 184 V N 9.043 129.035 119.914 0.132 0.000 2.529 184 V HA 0.146 4.266 4.120 -0.000 0.000 0.292 184 V C -1.944 174.237 176.094 0.144 0.000 1.028 184 V CA -0.882 61.492 62.300 0.125 0.000 1.074 184 V CB 0.571 32.473 31.823 0.131 0.000 0.958 184 V HN 0.553 nan 8.190 nan 0.000 0.481 185 P HA 0.452 nan 4.420 nan 0.000 0.298 185 P C -0.800 176.590 177.300 0.151 0.000 1.314 185 P CA -0.548 62.561 63.100 0.015 0.000 0.854 185 P CB 1.573 33.014 31.700 -0.431 0.000 1.019 186 I N 3.432 124.202 120.570 0.333 0.000 2.304 186 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 186 I C 0.298 176.604 176.117 0.316 0.000 1.018 186 I CA -0.913 60.543 61.300 0.260 0.000 1.260 186 I CB 1.420 39.583 38.000 0.272 0.000 1.390 186 I HN 0.014 nan 8.210 nan 0.000 0.475 187 V N 6.784 126.807 119.914 0.183 0.000 2.372 187 V HA 0.104 4.224 4.120 -0.000 0.000 0.261 187 V C 0.450 176.591 176.094 0.078 0.000 1.055 187 V CA -0.298 62.092 62.300 0.149 0.000 0.930 187 V CB 0.767 32.580 31.823 -0.016 0.000 1.031 187 V HN 0.715 nan 8.190 nan 0.000 0.479 188 E N 8.450 128.716 120.200 0.109 0.000 2.173 188 E HA 0.324 4.674 4.350 -0.000 0.000 0.249 188 E C -2.516 174.122 176.600 0.063 0.000 0.923 188 E CA -1.962 54.484 56.400 0.076 0.000 0.754 188 E CB 1.505 31.261 29.700 0.093 0.000 1.177 188 E HN 0.459 nan 8.360 nan 0.000 0.430 189 P HA 0.164 nan 4.420 nan 0.000 0.227 189 P C -0.814 176.500 177.300 0.024 0.000 1.815 189 P CA -0.286 62.825 63.100 0.017 0.000 1.134 189 P CB 0.256 31.943 31.700 -0.022 0.000 1.795 190 E N 3.667 123.889 120.200 0.036 0.000 2.217 190 E HA 0.188 4.537 4.350 -0.000 0.000 0.279 190 E C -0.420 176.195 176.600 0.026 0.000 1.068 190 E CA -0.516 55.907 56.400 0.037 0.000 0.882 190 E CB 0.396 30.121 29.700 0.042 0.000 1.039 190 E HN 0.404 nan 8.360 nan 0.000 0.418 191 I N 7.056 127.639 120.570 0.022 0.000 2.281 191 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 191 I C 0.321 176.443 176.117 0.007 0.000 1.085 191 I CA -0.503 60.800 61.300 0.005 0.000 1.257 191 I CB 0.394 38.390 38.000 -0.006 0.000 1.430 191 I HN 0.486 nan 8.210 nan 0.000 0.489 192 L N 8.334 129.563 121.223 0.009 0.000 2.516 192 L HA -0.018 4.322 4.340 -0.000 0.000 0.288 192 L C -1.284 175.590 176.870 0.007 0.000 1.246 192 L CA -0.758 54.092 54.840 0.015 0.000 0.844 192 L CB 0.029 42.106 42.059 0.030 0.000 1.106 192 L HN 0.414 nan 8.230 nan 0.000 0.509 193 P HA 0.013 nan 4.420 nan 0.000 0.239 193 P C -0.491 176.720 177.300 -0.148 0.000 1.188 193 P CA 0.161 63.138 63.100 -0.204 0.000 0.794 193 P CB 0.166 31.457 31.700 -0.682 0.000 0.937 194 D N 1.106 121.510 120.400 0.006 0.000 2.571 194 D HA 0.291 4.931 4.640 -0.000 0.000 0.231 194 D C 1.292 177.687 176.300 0.159 0.000 1.133 194 D CA 1.556 55.625 54.000 0.115 0.000 0.862 194 D CB 0.175 41.047 40.800 0.121 0.000 1.179 194 D HN 0.183 nan 8.370 nan 0.000 0.474 195 G N 1.895 110.758 108.800 0.105 0.000 2.355 195 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.619 195 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.619 195 G C -0.627 174.252 174.900 -0.034 0.000 1.337 195 G CA -0.215 44.959 45.100 0.123 0.000 0.993 195 G HN 0.488 nan 8.290 nan 0.000 0.599 196 D N -0.818 119.582 120.400 -0.001 0.000 2.501 196 D HA 0.109 4.748 4.640 -0.000 0.000 0.226 196 D C 0.834 177.088 176.300 -0.077 0.000 1.198 196 D CA -0.026 53.936 54.000 -0.063 0.000 0.830 196 D CB -0.658 40.142 40.800 0.001 0.000 1.014 196 D HN 0.821 nan 8.370 nan 0.000 0.496 197 H N 0.235 119.310 119.070 0.008 0.000 2.690 197 H HA 0.245 4.801 4.556 -0.000 0.000 0.365 197 H C 0.123 175.457 175.328 0.010 0.000 1.142 197 H CA -0.241 55.812 56.048 0.007 0.000 1.417 197 H CB 0.990 30.749 29.762 -0.004 0.000 1.446 197 H HN 0.098 nan 8.280 nan 0.000 0.599 198 D N 1.966 122.426 120.400 0.101 0.000 2.423 198 D HA -0.052 4.588 4.640 -0.000 0.000 0.255 198 D C 1.326 177.642 176.300 0.028 0.000 1.174 198 D CA -0.808 53.240 54.000 0.080 0.000 1.008 198 D CB 1.528 42.423 40.800 0.160 0.000 1.101 198 D HN 0.454 nan 8.370 nan 0.000 0.516 199 L N 0.823 121.948 121.223 -0.163 0.000 2.013 199 L HA -0.231 4.108 4.340 -0.000 0.000 0.212 199 L C 2.380 179.230 176.870 -0.033 0.000 1.073 199 L CA 2.066 56.745 54.840 -0.270 0.000 0.753 199 L CB -0.737 40.923 42.059 -0.666 0.000 0.890 199 L HN 0.475 nan 8.230 nan 0.000 0.432 200 K N -0.950 119.477 120.400 0.045 0.000 2.032 200 K HA -0.304 4.015 4.320 -0.000 0.000 0.218 200 K C 2.309 178.968 176.600 0.098 0.000 1.054 200 K CA 2.315 58.650 56.287 0.081 0.000 0.941 200 K CB -0.387 32.163 32.500 0.084 0.000 0.720 200 K HN 0.286 nan 8.250 nan 0.000 0.449 201 R N 0.618 121.173 120.500 0.091 0.000 2.091 201 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 201 R C 2.531 178.891 176.300 0.099 0.000 1.136 201 R CA 1.903 58.056 56.100 0.089 0.000 0.959 201 R CB -0.643 29.700 30.300 0.071 0.000 0.856 201 R HN 0.429 nan 8.270 nan 0.000 0.437 202 C N 0.613 119.973 119.300 0.099 0.000 2.425 202 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 202 C C 2.730 177.754 174.990 0.056 0.000 1.280 202 C CA 1.204 60.254 59.018 0.053 0.000 1.744 202 C CB -0.858 26.941 27.740 0.098 0.000 1.989 202 C HN 0.620 nan 8.230 nan 0.000 0.491 203 Q N -1.361 118.483 119.800 0.072 0.000 2.050 203 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 203 Q C 2.078 178.129 176.000 0.085 0.000 0.980 203 Q CA 2.130 57.975 55.803 0.070 0.000 0.840 203 Q CB -0.505 28.276 28.738 0.073 0.000 0.898 203 Q HN 0.866 nan 8.270 nan 0.000 0.424 204 Y N 0.556 120.861 120.300 0.008 0.000 2.053 204 Y HA -0.314 4.236 4.550 -0.000 0.000 0.277 204 Y C 2.129 178.027 175.900 -0.002 0.000 1.159 204 Y CA 2.045 60.149 58.100 0.007 0.000 1.125 204 Y CB -0.496 37.967 38.460 0.005 0.000 0.969 204 Y HN -0.061 nan 8.280 nan 0.000 0.492 205 V N -0.588 119.425 119.914 0.165 0.000 2.332 205 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 205 V C 2.298 178.374 176.094 -0.029 0.000 1.055 205 V CA 2.447 64.778 62.300 0.053 0.000 1.038 205 V CB -1.281 30.561 31.823 0.032 0.000 0.651 205 V HN 0.503 nan 8.190 nan 0.000 0.450 206 T N -0.481 114.066 114.554 -0.011 0.000 2.720 206 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 206 T C 1.839 176.520 174.700 -0.032 0.000 1.037 206 T CA 1.844 63.939 62.100 -0.009 0.000 1.144 206 T CB -0.251 68.629 68.868 0.020 0.000 0.864 206 T HN 0.617 nan 8.240 nan 0.000 0.444 207 E N 0.467 120.627 120.200 -0.066 0.000 2.051 207 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 207 E C 2.466 178.996 176.600 -0.117 0.000 0.991 207 E CA 0.816 57.164 56.400 -0.088 0.000 0.799 207 E CB 0.031 29.655 29.700 -0.127 0.000 0.748 207 E HN 0.233 nan 8.360 nan 0.000 0.449 208 K N 0.504 120.787 120.400 -0.195 0.000 2.057 208 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 208 K C 2.258 178.814 176.600 -0.073 0.000 1.050 208 K CA 0.691 56.881 56.287 -0.161 0.000 0.935 208 K CB -0.632 31.745 32.500 -0.206 0.000 0.715 208 K HN 0.061 nan 8.250 nan 0.000 0.439 209 V N 2.143 122.024 119.914 -0.055 0.000 2.261 209 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 209 V C 2.532 178.611 176.094 -0.025 0.000 1.047 209 V CA 1.519 63.799 62.300 -0.033 0.000 1.015 209 V CB -0.487 31.322 31.823 -0.024 0.000 0.642 209 V HN 0.186 nan 8.190 nan 0.000 0.446 210 L N 0.031 121.250 121.223 -0.007 0.000 2.012 210 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 210 L C 2.771 179.693 176.870 0.087 0.000 1.073 210 L CA 1.675 56.539 54.840 0.041 0.000 0.748 210 L CB -0.899 41.206 42.059 0.077 0.000 0.891 210 L HN 0.383 nan 8.230 nan 0.000 0.431 211 A N 0.020 122.870 122.820 0.051 0.000 1.948 211 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 211 A C 2.488 180.100 177.584 0.047 0.000 1.177 211 A CA 2.104 54.174 52.037 0.056 0.000 0.636 211 A CB -0.687 18.315 19.000 0.003 0.000 0.815 211 A HN 0.462 nan 8.150 nan 0.000 0.449 212 A N -0.814 122.011 122.820 0.008 0.000 1.872 212 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 212 A C 2.207 179.771 177.584 -0.033 0.000 1.187 212 A CA 1.497 53.529 52.037 -0.008 0.000 0.614 212 A CB -0.918 18.071 19.000 -0.019 0.000 0.826 212 A HN 0.398 nan 8.150 nan 0.000 0.442 213 V N -1.283 118.585 119.914 -0.077 0.000 2.282 213 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 213 V C 2.373 178.299 176.094 -0.280 0.000 1.057 213 V CA 2.213 64.394 62.300 -0.197 0.000 1.032 213 V CB -1.071 30.579 31.823 -0.288 0.000 0.645 213 V HN 0.678 nan 8.190 nan 0.000 0.447 214 Y N 0.101 120.380 120.300 -0.034 0.000 2.314 214 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 214 Y C 2.480 178.372 175.900 -0.013 0.000 1.129 214 Y CA 1.710 59.793 58.100 -0.028 0.000 1.201 214 Y CB -0.180 38.263 38.460 -0.029 0.000 0.999 214 Y HN 0.156 nan 8.280 nan 0.000 0.541 215 K N 0.964 121.420 120.400 0.094 0.000 2.097 215 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 215 K C 2.039 178.661 176.600 0.036 0.000 1.049 215 K CA 1.425 57.748 56.287 0.061 0.000 0.933 215 K CB -0.570 31.954 32.500 0.040 0.000 0.717 215 K HN 0.181 nan 8.250 nan 0.000 0.442 216 A N 0.866 123.691 122.820 0.008 0.000 1.858 216 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 216 A C 2.259 179.872 177.584 0.047 0.000 1.190 216 A CA 1.631 53.685 52.037 0.027 0.000 0.617 216 A CB -0.805 18.165 19.000 -0.049 0.000 0.827 216 A HN 0.320 nan 8.150 nan 0.000 0.443 217 L N -0.344 120.856 121.223 -0.039 0.000 2.043 217 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 217 L C 2.975 179.874 176.870 0.049 0.000 1.075 217 L CA 1.686 56.511 54.840 -0.025 0.000 0.752 217 L CB -0.509 41.509 42.059 -0.068 0.000 0.891 217 L HN 0.561 nan 8.230 nan 0.000 0.432 218 S N -0.089 115.648 115.700 0.062 0.000 2.353 218 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 218 S C 1.636 176.231 174.600 -0.009 0.000 1.035 218 S CA 1.879 60.116 58.200 0.061 0.000 1.025 218 S CB -0.267 62.971 63.200 0.062 0.000 0.902 218 S HN 0.414 nan 8.310 nan 0.000 0.440 219 D N 0.537 120.912 120.400 -0.042 0.000 2.158 219 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 219 D C 1.476 177.483 176.300 -0.490 0.000 0.995 219 D CA 1.244 55.130 54.000 -0.189 0.000 0.846 219 D CB -0.561 40.172 40.800 -0.111 0.000 0.941 219 D HN 0.634 nan 8.370 nan 0.000 0.456 220 H N -0.256 118.626 119.070 -0.313 0.000 2.533 220 H HA 0.034 4.590 4.556 -0.000 0.000 0.271 220 H C 0.055 175.228 175.328 -0.258 0.000 1.000 220 H CA 0.300 56.148 56.048 -0.335 0.000 1.149 220 H CB 0.131 29.791 29.762 -0.170 0.000 1.375 220 H HN 0.291 nan 8.280 nan 0.000 0.582 221 H N -1.559 117.557 119.070 0.076 0.000 2.862 221 H HA -0.130 4.426 4.556 -0.000 0.000 0.290 221 H C 0.100 175.478 175.328 0.083 0.000 1.211 221 H CA 0.375 56.461 56.048 0.064 0.000 1.140 221 H CB -2.395 27.394 29.762 0.045 0.000 1.341 221 H HN 0.087 nan 8.280 nan 0.000 0.392 222 V N 0.998 121.006 119.914 0.156 0.000 2.614 222 V HA -0.041 4.078 4.120 -0.000 0.000 0.291 222 V C 0.837 177.037 176.094 0.176 0.000 1.049 222 V CA -0.242 62.131 62.300 0.122 0.000 1.038 222 V CB 0.636 32.481 31.823 0.036 0.000 0.980 222 V HN 0.361 nan 8.190 nan 0.000 0.481 223 Y N 5.350 125.672 120.300 0.037 0.000 2.613 223 Y HA 0.234 4.784 4.550 -0.000 0.000 0.354 223 Y C 0.975 176.900 175.900 0.041 0.000 1.063 223 Y CA -0.365 57.758 58.100 0.037 0.000 1.384 223 Y CB 0.035 38.509 38.460 0.022 0.000 1.199 223 Y HN 0.622 nan 8.280 nan 0.000 0.517 224 L N 3.622 124.771 121.223 -0.124 0.000 2.013 224 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 224 L C 2.137 178.849 176.870 -0.262 0.000 1.073 224 L CA 1.803 56.573 54.840 -0.118 0.000 0.753 224 L CB -0.297 41.740 42.059 -0.037 0.000 0.890 224 L HN 0.626 nan 8.230 nan 0.000 0.432 225 E N 0.319 120.176 120.200 -0.572 0.000 2.515 225 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 225 E C 1.238 177.621 176.600 -0.361 0.000 1.071 225 E CA 0.926 57.043 56.400 -0.472 0.000 0.880 225 E CB -0.271 29.135 29.700 -0.491 0.000 0.828 225 E HN 0.476 nan 8.360 nan 0.000 0.540 226 G N 1.295 109.915 108.800 -0.301 0.000 4.144 226 G HA2 0.173 4.133 3.960 -0.000 0.000 0.297 226 G HA3 0.173 4.133 3.960 -0.000 0.000 0.297 226 G C 0.040 174.970 174.900 0.049 0.000 1.090 226 G CA 0.227 45.367 45.100 0.068 0.000 0.870 226 G HN 0.284 nan 8.290 nan 0.000 0.532 227 T N -2.339 112.209 114.554 -0.010 0.000 2.804 227 T HA 0.804 5.153 4.350 -0.000 0.000 0.290 227 T C -1.006 173.691 174.700 -0.005 0.000 1.099 227 T CA -0.833 61.270 62.100 0.005 0.000 1.011 227 T CB 2.303 71.175 68.868 0.007 0.000 1.291 227 T HN -0.005 nan 8.240 nan 0.000 0.523 228 L N 0.508 121.733 121.223 0.004 0.000 2.434 228 L HA 0.652 4.992 4.340 -0.000 0.000 0.260 228 L C -1.656 175.202 176.870 -0.021 0.000 0.983 228 L CA -1.241 53.582 54.840 -0.028 0.000 0.820 228 L CB 2.424 44.452 42.059 -0.052 0.000 1.361 228 L HN 0.667 nan 8.230 nan 0.000 0.410 229 L N 2.888 124.065 121.223 -0.076 0.000 2.296 229 L HA 0.434 4.774 4.340 -0.000 0.000 0.286 229 L C -0.384 176.404 176.870 -0.138 0.000 1.023 229 L CA -0.026 54.761 54.840 -0.088 0.000 0.812 229 L CB 1.182 43.180 42.059 -0.101 0.000 1.223 229 L HN 0.522 nan 8.230 nan 0.000 0.421 230 K N 7.601 127.962 120.400 -0.065 0.000 2.533 230 K HA 0.490 4.810 4.320 -0.000 0.000 0.207 230 K C -2.700 173.893 176.600 -0.012 0.000 1.052 230 K CA -1.601 54.661 56.287 -0.040 0.000 1.030 230 K CB 0.761 33.286 32.500 0.042 0.000 1.522 230 K HN 0.432 nan 8.250 nan 0.000 0.543 231 P HA 0.188 nan 4.420 nan 0.000 0.287 231 P C -1.294 176.096 177.300 0.149 0.000 1.296 231 P CA -0.701 62.416 63.100 0.028 0.000 0.811 231 P CB 0.846 32.541 31.700 -0.010 0.000 1.211 232 N N -0.905 117.887 118.700 0.153 0.000 2.508 232 N HA 0.372 5.112 4.740 -0.000 0.000 0.285 232 N C 0.081 175.736 175.510 0.242 0.000 1.144 232 N CA -0.664 52.491 53.050 0.175 0.000 0.978 232 N CB 0.183 38.724 38.487 0.090 0.000 1.180 232 N HN 0.270 nan 8.380 nan 0.000 0.484 233 M N 0.931 120.645 119.600 0.190 0.000 2.242 233 M HA 0.122 4.602 4.480 -0.000 0.000 0.344 233 M C 0.056 176.379 176.300 0.038 0.000 1.140 233 M CA -1.060 54.280 55.300 0.067 0.000 1.160 233 M CB 1.171 33.687 32.600 -0.139 0.000 1.491 233 M HN 0.561 nan 8.290 nan 0.000 0.459 234 V N 2.556 122.486 119.914 0.028 0.000 2.470 234 V HA 0.581 4.701 4.120 -0.000 0.000 0.276 234 V C -0.141 175.923 176.094 -0.051 0.000 1.040 234 V CA 0.258 62.562 62.300 0.007 0.000 1.008 234 V CB 0.384 32.220 31.823 0.022 0.000 0.990 234 V HN 1.007 nan 8.190 nan 0.000 0.477 235 T N 3.888 118.403 114.554 -0.065 0.000 2.821 235 T HA 0.695 5.045 4.350 -0.000 0.000 0.306 235 T C -3.196 171.413 174.700 -0.152 0.000 1.313 235 T CA -1.722 60.293 62.100 -0.142 0.000 1.012 235 T CB 1.759 70.561 68.868 -0.110 0.000 1.298 235 T HN 0.522 nan 8.240 nan 0.000 0.502 236 P HA 0.388 nan 4.420 nan 0.000 0.272 236 P C 0.478 177.569 177.300 -0.347 0.000 1.240 236 P CA -0.067 62.870 63.100 -0.272 0.000 0.791 236 P CB 0.040 31.612 31.700 -0.214 0.000 0.978 237 G N -0.167 108.204 108.800 -0.714 0.000 2.527 237 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.248 237 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.248 237 G C 0.780 175.501 174.900 -0.297 0.000 1.231 237 G CA -0.108 44.538 45.100 -0.757 0.000 0.838 237 G HN 0.549 nan 8.290 nan 0.000 0.570 238 H N 1.754 120.748 119.070 -0.127 0.000 2.394 238 H HA -0.189 4.366 4.556 -0.000 0.000 0.297 238 H C 2.569 177.858 175.328 -0.065 0.000 1.113 238 H CA 1.748 57.755 56.048 -0.069 0.000 1.277 238 H CB -0.186 29.554 29.762 -0.037 0.000 1.370 238 H HN 0.515 nan 8.280 nan 0.000 0.506 239 A N 0.146 122.992 122.820 0.043 0.000 2.278 239 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 239 A C 1.063 178.636 177.584 -0.018 0.000 1.213 239 A CA -0.156 51.889 52.037 0.014 0.000 0.840 239 A CB -0.475 18.535 19.000 0.017 0.000 0.866 239 A HN 0.387 nan 8.150 nan 0.000 0.489 240 C N 0.839 120.108 119.300 -0.052 0.000 2.585 240 C HA 0.428 4.887 4.460 -0.000 0.000 0.406 240 C C -0.544 174.460 174.990 0.023 0.000 1.312 240 C CA -1.239 57.764 59.018 -0.025 0.000 1.924 240 C CB 0.370 28.087 27.740 -0.037 0.000 2.578 240 C HN 0.482 nan 8.230 nan 0.000 0.580 241 P HA 0.036 nan 4.420 nan 0.000 0.217 241 P C 0.200 177.512 177.300 0.021 0.000 1.151 241 P CA 0.849 63.960 63.100 0.018 0.000 0.828 241 P CB -0.096 31.609 31.700 0.008 0.000 0.788 242 I N 0.308 120.901 120.570 0.037 0.000 2.775 242 I HA -0.068 4.102 4.170 -0.000 0.000 0.290 242 I C 0.636 176.751 176.117 -0.004 0.000 1.203 242 I CA 0.347 61.632 61.300 -0.025 0.000 1.433 242 I CB 0.077 38.053 38.000 -0.041 0.000 1.354 242 I HN -0.127 nan 8.210 nan 0.000 0.579 243 K N 5.936 126.249 120.400 -0.146 0.000 2.159 243 K HA 0.552 4.872 4.320 -0.000 0.000 0.266 243 K C -1.431 175.040 176.600 -0.215 0.000 0.975 243 K CA -0.466 55.784 56.287 -0.062 0.000 0.865 243 K CB 1.320 33.788 32.500 -0.053 0.000 1.087 243 K HN 0.278 nan 8.250 nan 0.000 0.446 244 Y N -0.039 120.263 120.300 0.003 0.000 2.499 244 Y HA 0.246 4.796 4.550 -0.000 0.000 0.347 244 Y C 0.207 176.118 175.900 0.019 0.000 0.987 244 Y CA -1.001 57.106 58.100 0.011 0.000 1.044 244 Y CB 2.016 40.483 38.460 0.012 0.000 1.245 244 Y HN 0.492 nan 8.280 nan 0.000 0.461 245 T N 4.207 118.867 114.554 0.177 0.000 2.907 245 T HA 0.083 4.432 4.350 -0.000 0.000 0.298 245 T C -1.789 172.991 174.700 0.134 0.000 1.017 245 T CA -1.271 60.903 62.100 0.125 0.000 1.118 245 T CB 0.883 69.808 68.868 0.096 0.000 0.948 245 T HN 0.458 nan 8.240 nan 0.000 0.531 246 P HA -0.055 nan 4.420 nan 0.000 0.225 246 P C 0.879 178.233 177.300 0.090 0.000 1.148 246 P CA 0.832 64.002 63.100 0.117 0.000 0.779 246 P CB 0.389 32.193 31.700 0.174 0.000 0.780 247 E N 0.843 121.097 120.200 0.091 0.000 2.028 247 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 247 E C 2.093 178.739 176.600 0.076 0.000 0.988 247 E CA 1.242 57.686 56.400 0.073 0.000 0.799 247 E CB -0.741 28.999 29.700 0.067 0.000 0.755 247 E HN 0.396 nan 8.360 nan 0.000 0.447 248 E N 0.120 120.381 120.200 0.103 0.000 2.085 248 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 248 E C 2.162 178.813 176.600 0.085 0.000 0.994 248 E CA 0.941 57.417 56.400 0.127 0.000 0.801 248 E CB -0.189 29.650 29.700 0.231 0.000 0.743 248 E HN 0.279 nan 8.360 nan 0.000 0.453 249 I N 1.083 121.689 120.570 0.061 0.000 2.202 249 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 249 I C 2.583 178.696 176.117 -0.007 0.000 1.091 249 I CA 0.879 62.176 61.300 -0.004 0.000 1.368 249 I CB -0.311 37.681 38.000 -0.014 0.000 1.058 249 I HN 0.080 nan 8.210 nan 0.000 0.410 250 A N 0.279 123.105 122.820 0.010 0.000 1.933 250 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 250 A C 2.255 179.863 177.584 0.039 0.000 1.175 250 A CA 1.795 53.837 52.037 0.007 0.000 0.628 250 A CB -0.561 18.453 19.000 0.025 0.000 0.814 250 A HN 0.360 nan 8.150 nan 0.000 0.444 251 M N 0.282 119.912 119.600 0.050 0.000 2.080 251 M HA -0.062 4.417 4.480 -0.000 0.000 0.260 251 M C 2.184 178.522 176.300 0.063 0.000 1.068 251 M CA 1.809 57.146 55.300 0.061 0.000 1.109 251 M CB -0.790 31.849 32.600 0.064 0.000 1.342 251 M HN 0.381 nan 8.290 nan 0.000 0.405 252 A N -1.560 121.290 122.820 0.051 0.000 1.898 252 A HA -0.125 4.194 4.320 -0.000 0.000 0.216 252 A C 2.208 179.828 177.584 0.059 0.000 1.181 252 A CA 2.211 54.276 52.037 0.048 0.000 0.620 252 A CB -1.358 17.654 19.000 0.020 0.000 0.819 252 A HN 0.548 nan 8.150 nan 0.000 0.442 253 T N -0.217 114.366 114.554 0.049 0.000 2.684 253 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 253 T C 1.882 176.672 174.700 0.150 0.000 1.036 253 T CA 1.772 63.922 62.100 0.083 0.000 1.148 253 T CB -0.431 68.441 68.868 0.007 0.000 0.863 253 T HN 0.148 nan 8.240 nan 0.000 0.436 254 V N 1.408 121.411 119.914 0.148 0.000 2.427 254 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 254 V C 2.760 178.961 176.094 0.179 0.000 1.051 254 V CA 1.878 64.300 62.300 0.203 0.000 1.048 254 V CB -1.129 30.802 31.823 0.179 0.000 0.666 254 V HN 0.533 nan 8.190 nan 0.000 0.456 255 T N 0.574 115.204 114.554 0.126 0.000 2.708 255 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 255 T C 2.118 176.882 174.700 0.107 0.000 1.037 255 T CA 1.736 63.900 62.100 0.107 0.000 1.146 255 T CB -0.479 68.438 68.868 0.081 0.000 0.865 255 T HN 0.570 nan 8.240 nan 0.000 0.435 256 A N 1.413 124.290 122.820 0.095 0.000 1.873 256 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 256 A C 2.351 179.982 177.584 0.078 0.000 1.193 256 A CA 1.477 53.558 52.037 0.072 0.000 0.629 256 A CB -1.054 17.985 19.000 0.065 0.000 0.826 256 A HN 0.476 nan 8.150 nan 0.000 0.447 257 L N -0.272 121.012 121.223 0.101 0.000 2.042 257 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 257 L C 2.669 179.652 176.870 0.190 0.000 1.076 257 L CA 1.829 56.696 54.840 0.046 0.000 0.749 257 L CB -0.494 41.572 42.059 0.012 0.000 0.893 257 L HN 0.600 nan 8.230 nan 0.000 0.432 258 R N -0.035 120.660 120.500 0.325 0.000 2.319 258 R HA -0.030 4.310 4.340 -0.000 0.000 0.204 258 R C 1.561 177.976 176.300 0.192 0.000 0.954 258 R CA 0.403 56.728 56.100 0.374 0.000 1.066 258 R CB -0.134 30.318 30.300 0.254 0.000 0.991 258 R HN 0.316 nan 8.270 nan 0.000 0.486 259 R N 0.343 120.919 120.500 0.128 0.000 2.365 259 R HA 0.078 4.418 4.340 -0.000 0.000 0.223 259 R C 0.879 177.207 176.300 0.047 0.000 0.899 259 R CA 1.043 57.185 56.100 0.070 0.000 1.059 259 R CB 0.954 31.282 30.300 0.047 0.000 1.086 259 R HN 0.447 nan 8.270 nan 0.000 0.522 260 T N -4.326 110.255 114.554 0.045 0.000 3.168 260 T HA 0.169 4.519 4.350 -0.000 0.000 0.261 260 T C 0.500 175.127 174.700 -0.123 0.000 0.931 260 T CA -0.208 61.892 62.100 0.001 0.000 0.949 260 T CB 0.161 69.045 68.868 0.027 0.000 1.229 260 T HN -0.193 nan 8.240 nan 0.000 0.504 261 V N 4.594 124.387 119.914 -0.202 0.000 2.455 261 V HA 0.389 4.509 4.120 -0.000 0.000 0.273 261 V C -2.432 173.591 176.094 -0.119 0.000 1.045 261 V CA -1.721 60.241 62.300 -0.563 0.000 0.976 261 V CB 0.648 31.872 31.823 -0.998 0.000 0.993 261 V HN 0.280 nan 8.190 nan 0.000 0.475 262 P HA 0.208 nan 4.420 nan 0.000 0.271 262 P C -2.039 175.380 177.300 0.197 0.000 1.218 262 P CA -1.349 61.727 63.100 -0.039 0.000 0.780 262 P CB 0.285 31.899 31.700 -0.143 0.000 0.901 263 P HA -0.229 nan 4.420 nan 0.000 0.218 263 P C 1.093 178.421 177.300 0.047 0.000 1.146 263 P CA 1.720 64.812 63.100 -0.013 0.000 0.813 263 P CB -0.290 31.339 31.700 -0.117 0.000 0.778 264 A N -0.897 121.932 122.820 0.016 0.000 2.070 264 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 264 A C 1.052 178.629 177.584 -0.011 0.000 1.159 264 A CA 0.738 52.760 52.037 -0.026 0.000 0.656 264 A CB -1.212 17.746 19.000 -0.069 0.000 0.800 264 A HN 0.048 nan 8.150 nan 0.000 0.453 265 V N 2.365 122.311 119.914 0.053 0.000 2.446 265 V HA 0.034 4.154 4.120 -0.000 0.000 0.276 265 V C -0.754 175.403 176.094 0.104 0.000 1.030 265 V CA -0.562 61.764 62.300 0.043 0.000 1.033 265 V CB 0.814 32.629 31.823 -0.013 0.000 0.993 265 V HN 0.394 nan 8.190 nan 0.000 0.477 266 P HA -0.021 nan 4.420 nan 0.000 0.215 266 P C 0.621 177.962 177.300 0.068 0.000 1.153 266 P CA 1.397 64.519 63.100 0.037 0.000 0.853 266 P CB 0.491 32.182 31.700 -0.016 0.000 0.788 267 G N -1.590 107.218 108.800 0.012 0.000 2.703 267 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 267 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 267 G C -1.982 172.822 174.900 -0.161 0.000 1.451 267 G CA -0.362 44.724 45.100 -0.025 0.000 0.869 267 G HN -0.103 nan 8.290 nan 0.000 0.516 268 V N 1.354 121.109 119.914 -0.264 0.000 2.357 268 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 268 V C 0.389 176.202 176.094 -0.468 0.000 1.018 268 V CA -0.415 61.605 62.300 -0.468 0.000 0.841 268 V CB 1.357 32.730 31.823 -0.750 0.000 0.991 268 V HN 1.023 nan 8.190 nan 0.000 0.437 269 T N 2.406 116.749 114.554 -0.353 0.000 3.029 269 T HA 0.549 4.899 4.350 -0.000 0.000 0.346 269 T C -0.241 174.384 174.700 -0.125 0.000 1.211 269 T CA -0.370 61.596 62.100 -0.225 0.000 1.009 269 T CB -0.513 68.259 68.868 -0.160 0.000 1.084 269 T HN 0.167 nan 8.240 nan 0.000 0.536 270 F N 2.759 122.772 119.950 0.105 0.000 2.626 270 F HA 0.277 4.804 4.527 -0.000 0.000 0.354 270 F C 0.839 176.832 175.800 0.321 0.000 1.168 270 F CA -0.860 57.258 58.000 0.196 0.000 1.368 270 F CB 0.344 39.493 39.000 0.249 0.000 1.092 270 F HN 0.524 nan 8.300 nan 0.000 0.612 271 L N -0.035 121.455 121.223 0.445 0.000 2.295 271 L HA 0.486 4.825 4.340 -0.000 0.000 0.285 271 L C 0.830 177.805 176.870 0.175 0.000 1.035 271 L CA -0.451 54.580 54.840 0.319 0.000 0.806 271 L CB 1.261 43.432 42.059 0.188 0.000 1.214 271 L HN 0.612 nan 8.230 nan 0.000 0.426 272 S N 1.712 117.370 115.700 -0.070 0.000 2.419 272 S HA 0.128 4.598 4.470 -0.000 0.000 0.233 272 S C 1.347 175.853 174.600 -0.157 0.000 1.016 272 S CA 0.390 58.325 58.200 -0.442 0.000 0.974 272 S CB -1.235 61.544 63.200 -0.703 0.000 0.786 272 S HN 1.690 nan 8.310 nan 0.000 0.492 273 G N 1.515 110.292 108.800 -0.038 0.000 2.622 273 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.307 273 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.307 273 G C 0.738 175.650 174.900 0.020 0.000 1.226 273 G CA 0.230 45.338 45.100 0.014 0.000 0.997 273 G HN 1.380 nan 8.290 nan 0.000 0.551 274 G N 0.310 109.164 108.800 0.089 0.000 3.189 274 G HA2 0.440 4.400 3.960 -0.000 0.000 0.225 274 G HA3 0.440 4.400 3.960 -0.000 0.000 0.225 274 G C 0.715 175.640 174.900 0.043 0.000 1.159 274 G CA 0.926 46.089 45.100 0.105 0.000 0.763 274 G HN 0.779 nan 8.290 nan 0.000 0.549 275 Q N 1.013 120.811 119.800 -0.003 0.000 2.454 275 Q HA 0.334 4.674 4.340 -0.000 0.000 0.247 275 Q C 0.557 176.513 176.000 -0.073 0.000 1.028 275 Q CA -0.074 55.704 55.803 -0.042 0.000 0.910 275 Q CB 0.887 29.574 28.738 -0.086 0.000 1.276 275 Q HN 0.353 nan 8.270 nan 0.000 0.489 276 S N 0.243 115.904 115.700 -0.064 0.000 2.632 276 S HA 0.080 4.550 4.470 -0.000 0.000 0.267 276 S C 0.716 175.279 174.600 -0.061 0.000 1.276 276 S CA -0.704 57.459 58.200 -0.061 0.000 0.998 276 S CB 1.039 64.203 63.200 -0.061 0.000 0.953 276 S HN 0.665 nan 8.310 nan 0.000 0.547 277 E N 0.494 120.672 120.200 -0.037 0.000 2.097 277 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 277 E C 1.772 178.379 176.600 0.011 0.000 1.000 277 E CA 1.490 57.883 56.400 -0.012 0.000 0.804 277 E CB -0.052 29.656 29.700 0.013 0.000 0.740 277 E HN 0.608 nan 8.360 nan 0.000 0.454 278 E N 0.552 120.755 120.200 0.005 0.000 2.051 278 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 278 E C 1.940 178.572 176.600 0.053 0.000 0.979 278 E CA 0.603 57.031 56.400 0.047 0.000 0.803 278 E CB -0.208 29.442 29.700 -0.084 0.000 0.761 278 E HN 0.305 nan 8.360 nan 0.000 0.451 279 E N 0.624 120.791 120.200 -0.056 0.000 2.114 279 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 279 E C 1.907 178.541 176.600 0.056 0.000 1.008 279 E CA 1.389 57.771 56.400 -0.030 0.000 0.810 279 E CB -0.017 29.651 29.700 -0.054 0.000 0.739 279 E HN 0.186 nan 8.360 nan 0.000 0.456 280 A N 0.278 123.104 122.820 0.010 0.000 1.877 280 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 280 A C 2.378 180.078 177.584 0.194 0.000 1.186 280 A CA 1.882 53.925 52.037 0.010 0.000 0.620 280 A CB -0.628 18.205 19.000 -0.278 0.000 0.822 280 A HN 0.297 nan 8.150 nan 0.000 0.443 281 S N -0.572 115.236 115.700 0.179 0.000 2.356 281 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 281 S C 1.661 176.366 174.600 0.174 0.000 1.032 281 S CA 1.562 59.811 58.200 0.081 0.000 1.005 281 S CB -0.565 62.576 63.200 -0.098 0.000 0.867 281 S HN 0.479 nan 8.310 nan 0.000 0.449 282 F N 2.281 122.275 119.950 0.074 0.000 2.075 282 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 282 F C 2.201 178.046 175.800 0.075 0.000 1.113 282 F CA 0.946 59.021 58.000 0.124 0.000 1.218 282 F CB -1.110 37.952 39.000 0.104 0.000 0.984 282 F HN 0.234 nan 8.300 nan 0.000 0.472 283 N N -0.097 118.747 118.700 0.241 0.000 2.069 283 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 283 N C 1.784 177.315 175.510 0.035 0.000 1.031 283 N CA 1.040 54.150 53.050 0.099 0.000 0.852 283 N CB -0.322 38.188 38.487 0.038 0.000 1.018 283 N HN 0.087 nan 8.380 nan 0.000 0.423 284 L N 1.738 123.002 121.223 0.069 0.000 2.012 284 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 284 L C 1.777 178.683 176.870 0.060 0.000 1.073 284 L CA 1.727 56.600 54.840 0.056 0.000 0.748 284 L CB -1.056 41.090 42.059 0.145 0.000 0.891 284 L HN 0.118 nan 8.230 nan 0.000 0.431 285 N N -0.335 118.403 118.700 0.063 0.000 2.043 285 N HA -0.197 4.542 4.740 -0.000 0.000 0.193 285 N C 1.866 177.403 175.510 0.046 0.000 1.037 285 N CA 1.903 54.988 53.050 0.059 0.000 0.851 285 N CB -0.368 38.158 38.487 0.065 0.000 1.027 285 N HN 0.505 nan 8.380 nan 0.000 0.422 286 A N 0.646 123.491 122.820 0.043 0.000 1.892 286 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 286 A C 2.324 179.932 177.584 0.039 0.000 1.188 286 A CA 1.544 53.606 52.037 0.040 0.000 0.631 286 A CB -0.998 18.037 19.000 0.057 0.000 0.822 286 A HN 0.438 nan 8.150 nan 0.000 0.447 287 I N -0.061 120.524 120.570 0.026 0.000 2.127 287 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 287 I C 1.796 177.965 176.117 0.086 0.000 1.075 287 I CA 1.428 62.749 61.300 0.035 0.000 1.334 287 I CB -0.456 37.524 38.000 -0.033 0.000 1.040 287 I HN 0.347 nan 8.210 nan 0.000 0.405 288 N N 0.774 119.530 118.700 0.092 0.000 2.609 288 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 288 N C 1.344 176.894 175.510 0.068 0.000 1.157 288 N CA 0.758 53.867 53.050 0.099 0.000 0.918 288 N CB 0.024 38.572 38.487 0.101 0.000 0.978 288 N HN 0.376 nan 8.380 nan 0.000 0.448 289 R N -0.779 119.754 120.500 0.054 0.000 2.476 289 R HA 0.176 4.516 4.340 -0.000 0.000 0.276 289 R C 0.050 176.373 176.300 0.039 0.000 0.941 289 R CA -0.253 55.870 56.100 0.038 0.000 1.088 289 R CB 0.361 30.675 30.300 0.025 0.000 1.216 289 R HN 0.029 nan 8.270 nan 0.000 0.533 290 C N 1.607 120.938 119.300 0.051 0.000 2.642 290 C HA 0.144 4.604 4.460 -0.000 0.000 0.420 290 C C -0.848 174.168 174.990 0.043 0.000 1.349 290 C CA -1.593 57.456 59.018 0.052 0.000 1.821 290 C CB 0.884 28.665 27.740 0.069 0.000 2.637 290 C HN 0.325 nan 8.230 nan 0.000 0.605 291 P HA -0.066 nan 4.420 nan 0.000 0.216 291 P C 0.094 177.408 177.300 0.022 0.000 1.150 291 P CA 1.041 64.156 63.100 0.025 0.000 0.837 291 P CB -0.091 31.623 31.700 0.024 0.000 0.786 292 L N 0.211 121.453 121.223 0.032 0.000 2.514 292 L HA 0.070 4.410 4.340 -0.000 0.000 0.280 292 L C -1.993 174.885 176.870 0.013 0.000 1.223 292 L CA -1.719 53.138 54.840 0.027 0.000 0.864 292 L CB -0.682 41.407 42.059 0.050 0.000 1.118 292 L HN -0.132 nan 8.230 nan 0.000 0.494 293 P HA 0.258 nan 4.420 nan 0.000 0.275 293 P C -1.241 175.989 177.300 -0.116 0.000 1.227 293 P CA -0.321 62.739 63.100 -0.066 0.000 0.781 293 P CB 0.737 32.384 31.700 -0.087 0.000 0.906 294 R N 3.668 124.064 120.500 -0.172 0.000 2.473 294 R HA 0.327 4.667 4.340 -0.000 0.000 0.303 294 R C -1.967 173.986 176.300 -0.578 0.000 1.002 294 R CA -1.300 54.591 56.100 -0.349 0.000 0.884 294 R CB 0.567 30.844 30.300 -0.039 0.000 1.173 294 R HN 0.290 nan 8.270 nan 0.000 0.464 295 P HA -0.038 nan 4.420 nan 0.000 0.239 295 P C -1.008 175.973 177.300 -0.531 0.000 1.184 295 P CA 0.441 63.085 63.100 -0.760 0.000 0.760 295 P CB 0.138 31.321 31.700 -0.861 0.000 0.884 296 W N -1.597 119.681 121.300 -0.036 0.000 2.975 296 W HA 0.773 5.433 4.660 -0.000 0.000 0.342 296 W C -0.847 175.653 176.519 -0.032 0.000 1.168 296 W CA -2.578 54.739 57.345 -0.047 0.000 1.141 296 W CB -0.013 29.407 29.460 -0.067 0.000 1.445 296 W HN -0.259 nan 8.180 nan 0.000 0.560 297 A N 2.060 125.030 122.820 0.251 0.000 2.498 297 A HA 0.530 4.850 4.320 -0.000 0.000 0.239 297 A C -0.591 177.097 177.584 0.173 0.000 1.068 297 A CA -0.148 51.977 52.037 0.146 0.000 0.766 297 A CB 0.002 19.029 19.000 0.044 0.000 1.003 297 A HN 0.790 nan 8.150 nan 0.000 0.497 298 L N 3.665 124.999 121.223 0.185 0.000 2.495 298 L HA 0.281 4.621 4.340 -0.000 0.000 0.248 298 L C 0.813 177.830 176.870 0.244 0.000 1.229 298 L CA -0.232 54.753 54.840 0.242 0.000 0.942 298 L CB 0.629 42.928 42.059 0.400 0.000 1.242 298 L HN 1.056 nan 8.230 nan 0.000 0.484 299 T N -1.547 113.075 114.554 0.113 0.000 2.765 299 T HA 0.621 4.971 4.350 -0.000 0.000 0.251 299 T C -0.198 174.601 174.700 0.165 0.000 1.027 299 T CA -0.439 61.729 62.100 0.113 0.000 1.030 299 T CB 1.121 69.909 68.868 -0.133 0.000 1.935 299 T HN 0.115 nan 8.240 nan 0.000 0.563 300 F N -0.971 118.901 119.950 -0.130 0.000 2.579 300 F HA 0.828 5.355 4.527 -0.000 0.000 0.324 300 F C -0.088 175.612 175.800 -0.167 0.000 1.058 300 F CA -1.141 56.674 58.000 -0.309 0.000 0.944 300 F CB 2.035 40.330 39.000 -1.174 0.000 1.245 300 F HN 0.532 nan 8.300 nan 0.000 0.477 301 S N 1.886 117.672 115.700 0.144 0.000 2.317 301 S HA 0.390 4.860 4.470 -0.000 0.000 0.144 301 S C -1.488 173.407 174.600 0.493 0.000 1.660 301 S CA -0.325 57.985 58.200 0.184 0.000 1.273 301 S CB -0.513 62.762 63.200 0.126 0.000 1.330 301 S HN 0.670 nan 8.310 nan 0.000 0.395 302 Y N 0.821 121.340 120.300 0.366 0.000 2.301 302 Y HA 0.471 5.021 4.550 -0.000 0.000 0.325 302 Y C 1.531 177.538 175.900 0.179 0.000 1.203 302 Y CA -0.672 57.584 58.100 0.260 0.000 1.255 302 Y CB 1.591 40.198 38.460 0.244 0.000 1.232 302 Y HN 0.594 nan 8.280 nan 0.000 0.501 303 G N 1.797 110.746 108.800 0.248 0.000 2.687 303 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.222 303 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.222 303 G C 1.242 176.199 174.900 0.094 0.000 1.445 303 G CA -0.161 45.021 45.100 0.138 0.000 0.836 303 G HN 0.590 nan 8.290 nan 0.000 0.598 304 R N 0.368 120.895 120.500 0.045 0.000 2.073 304 R HA 0.105 4.445 4.340 -0.000 0.000 0.229 304 R C 2.660 178.978 176.300 0.030 0.000 1.120 304 R CA 1.233 57.346 56.100 0.022 0.000 0.967 304 R CB -0.331 29.962 30.300 -0.011 0.000 0.862 304 R HN 0.290 nan 8.270 nan 0.000 0.436 305 A N 0.359 123.174 122.820 -0.008 0.000 2.234 305 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 305 A C 1.778 179.435 177.584 0.121 0.000 1.167 305 A CA 1.049 53.074 52.037 -0.021 0.000 0.698 305 A CB -0.212 18.614 19.000 -0.290 0.000 0.779 305 A HN 0.366 nan 8.150 nan 0.000 0.475 306 L N -1.929 119.403 121.223 0.181 0.000 2.609 306 L HA 0.049 4.389 4.340 -0.000 0.000 0.230 306 L C 2.018 179.027 176.870 0.232 0.000 1.064 306 L CA 0.767 55.753 54.840 0.244 0.000 0.873 306 L CB 0.128 42.393 42.059 0.343 0.000 1.139 306 L HN 0.660 nan 8.230 nan 0.000 0.490 307 Q N -1.202 118.678 119.800 0.132 0.000 2.139 307 Q HA 0.326 4.666 4.340 -0.000 0.000 0.219 307 Q C 1.354 177.413 176.000 0.098 0.000 0.805 307 Q CA 0.429 56.297 55.803 0.109 0.000 1.024 307 Q CB 0.656 29.430 28.738 0.060 0.000 1.163 307 Q HN 0.182 nan 8.270 nan 0.000 0.485 308 A N 2.362 125.224 122.820 0.069 0.000 1.828 308 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 308 A C 2.398 180.012 177.584 0.049 0.000 1.203 308 A CA 2.310 54.369 52.037 0.037 0.000 0.614 308 A CB -0.968 18.043 19.000 0.017 0.000 0.844 308 A HN 0.541 nan 8.150 nan 0.000 0.445 309 S N 0.324 116.060 115.700 0.061 0.000 2.382 309 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 309 S C 2.093 176.752 174.600 0.099 0.000 1.027 309 S CA 1.522 59.762 58.200 0.066 0.000 0.991 309 S CB -0.824 62.413 63.200 0.063 0.000 0.823 309 S HN 0.983 nan 8.310 nan 0.000 0.469 310 A N 2.035 124.933 122.820 0.130 0.000 1.883 310 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 310 A C 2.251 179.960 177.584 0.209 0.000 1.186 310 A CA 1.713 53.852 52.037 0.170 0.000 0.624 310 A CB -0.983 18.127 19.000 0.183 0.000 0.822 310 A HN 0.496 nan 8.150 nan 0.000 0.444 311 L N 0.438 121.766 121.223 0.176 0.000 2.083 311 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 311 L C 2.032 178.976 176.870 0.124 0.000 1.083 311 L CA 2.071 56.978 54.840 0.113 0.000 0.752 311 L CB -0.873 41.124 42.059 -0.102 0.000 0.899 311 L HN 0.442 nan 8.230 nan 0.000 0.433 312 N N -0.461 118.284 118.700 0.076 0.000 2.223 312 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 312 N C 1.669 177.218 175.510 0.065 0.000 1.016 312 N CA 1.277 54.354 53.050 0.044 0.000 0.863 312 N CB 0.165 38.669 38.487 0.027 0.000 0.983 312 N HN 0.500 nan 8.380 nan 0.000 0.429 313 A N -0.007 122.882 122.820 0.114 0.000 1.854 313 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 313 A C 2.095 179.780 177.584 0.169 0.000 1.192 313 A CA 1.113 53.221 52.037 0.119 0.000 0.611 313 A CB -1.340 17.738 19.000 0.131 0.000 0.832 313 A HN 0.518 nan 8.150 nan 0.000 0.442 314 W N 0.335 121.652 121.300 0.029 0.000 2.301 314 W HA -0.291 4.369 4.660 -0.000 0.000 0.325 314 W C 1.385 177.906 176.519 0.003 0.000 1.250 314 W CA 2.742 60.107 57.345 0.033 0.000 1.261 314 W CB -0.414 29.090 29.460 0.073 0.000 1.157 314 W HN 0.459 nan 8.180 nan 0.000 0.473 315 R N -0.482 119.956 120.500 -0.104 0.000 3.847 315 R HA -0.228 4.112 4.340 -0.000 0.000 0.304 315 R C 1.138 176.978 176.300 -0.767 0.000 1.203 315 R CA 1.354 57.251 56.100 -0.339 0.000 0.835 315 R CB -1.562 28.626 30.300 -0.187 0.000 1.253 315 R HN 0.940 nan 8.270 nan 0.000 0.516 316 G N -1.863 105.846 108.800 -1.818 0.000 2.234 316 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 316 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 316 G C -0.209 174.056 174.900 -1.058 0.000 0.987 316 G CA 0.455 44.402 45.100 -1.922 0.000 0.625 316 G HN 0.373 nan 8.290 nan 0.000 0.532 317 Q N 0.158 119.511 119.800 -0.744 0.000 2.304 317 Q HA 0.370 4.710 4.340 -0.000 0.000 0.260 317 Q C 1.392 177.377 176.000 -0.026 0.000 0.965 317 Q CA -0.236 55.407 55.803 -0.267 0.000 0.898 317 Q CB 1.160 29.803 28.738 -0.159 0.000 1.196 317 Q HN 0.551 nan 8.270 nan 0.000 0.402 318 R N 2.566 123.105 120.500 0.065 0.000 2.152 318 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 318 R C 0.441 176.828 176.300 0.146 0.000 1.117 318 R CA 1.609 57.810 56.100 0.167 0.000 0.981 318 R CB 0.401 30.772 30.300 0.119 0.000 0.870 318 R HN 0.627 nan 8.270 nan 0.000 0.451 319 D N -0.243 120.211 120.400 0.090 0.000 2.137 319 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 319 D C 0.949 177.312 176.300 0.105 0.000 0.970 319 D CA 0.993 55.041 54.000 0.080 0.000 0.837 319 D CB -0.735 40.092 40.800 0.045 0.000 0.981 319 D HN 0.420 nan 8.370 nan 0.000 0.475 320 N N 1.296 120.065 118.700 0.116 0.000 2.573 320 N HA -0.006 4.734 4.740 -0.000 0.000 0.187 320 N C 1.801 177.459 175.510 0.247 0.000 1.107 320 N CA 0.344 53.484 53.050 0.150 0.000 0.918 320 N CB 0.022 38.576 38.487 0.112 0.000 0.966 320 N HN 0.140 nan 8.380 nan 0.000 0.448 321 A N 1.541 124.534 122.820 0.289 0.000 1.869 321 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 321 A C 2.432 180.095 177.584 0.131 0.000 1.203 321 A CA 2.129 54.312 52.037 0.242 0.000 0.638 321 A CB -1.497 17.611 19.000 0.181 0.000 0.831 321 A HN 0.390 nan 8.150 nan 0.000 0.450 322 G N -1.050 107.814 108.800 0.107 0.000 2.442 322 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.219 322 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.219 322 G C 1.734 176.684 174.900 0.083 0.000 1.141 322 G CA 1.649 46.797 45.100 0.080 0.000 0.763 322 G HN 0.922 nan 8.290 nan 0.000 0.554 323 A N 1.189 124.066 122.820 0.096 0.000 1.898 323 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 323 A C 2.845 180.495 177.584 0.109 0.000 1.181 323 A CA 2.226 54.318 52.037 0.091 0.000 0.620 323 A CB -0.862 18.192 19.000 0.090 0.000 0.819 323 A HN 0.790 nan 8.150 nan 0.000 0.442 324 A N -0.746 122.160 122.820 0.144 0.000 1.865 324 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 324 A C 2.303 179.963 177.584 0.127 0.000 1.191 324 A CA 2.465 54.598 52.037 0.160 0.000 0.623 324 A CB -1.494 17.633 19.000 0.211 0.000 0.826 324 A HN 0.439 nan 8.150 nan 0.000 0.444 325 T N -0.039 114.571 114.554 0.093 0.000 2.759 325 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 325 T C 1.797 176.576 174.700 0.131 0.000 1.042 325 T CA 1.529 63.699 62.100 0.117 0.000 1.140 325 T CB -0.231 68.682 68.868 0.074 0.000 0.864 325 T HN 0.461 nan 8.240 nan 0.000 0.455 326 E N 0.930 121.183 120.200 0.088 0.000 2.047 326 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 326 E C 2.346 178.979 176.600 0.054 0.000 0.987 326 E CA 0.915 57.347 56.400 0.052 0.000 0.799 326 E CB -0.328 29.400 29.700 0.047 0.000 0.752 326 E HN 0.392 nan 8.360 nan 0.000 0.449 327 E N 0.299 120.553 120.200 0.091 0.000 2.130 327 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 327 E C 1.721 178.396 176.600 0.124 0.000 0.998 327 E CA 0.686 57.144 56.400 0.096 0.000 0.806 327 E CB -0.386 29.382 29.700 0.113 0.000 0.738 327 E HN 0.205 nan 8.360 nan 0.000 0.459 328 F N 0.687 120.639 119.950 0.002 0.000 2.039 328 F HA -0.085 4.442 4.527 -0.000 0.000 0.294 328 F C 1.930 177.723 175.800 -0.012 0.000 1.130 328 F CA 1.385 59.377 58.000 -0.013 0.000 1.189 328 F CB -0.761 38.209 39.000 -0.049 0.000 0.983 328 F HN -0.019 nan 8.300 nan 0.000 0.471 329 I N 0.590 120.882 120.570 -0.463 0.000 2.236 329 I HA -0.377 3.793 4.170 -0.000 0.000 0.249 329 I C 2.587 178.523 176.117 -0.303 0.000 1.102 329 I CA 1.806 62.792 61.300 -0.524 0.000 1.365 329 I CB -0.711 37.144 38.000 -0.242 0.000 1.051 329 I HN 0.256 nan 8.210 nan 0.000 0.420 330 K N 1.075 121.382 120.400 -0.155 0.000 1.985 330 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 330 K C 2.406 178.937 176.600 -0.114 0.000 1.047 330 K CA 1.368 57.603 56.287 -0.088 0.000 0.932 330 K CB -0.020 32.468 32.500 -0.021 0.000 0.716 330 K HN 0.167 nan 8.250 nan 0.000 0.439 331 R N 0.120 120.562 120.500 -0.097 0.000 2.096 331 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 331 R C 2.344 178.517 176.300 -0.212 0.000 1.127 331 R CA 1.245 57.279 56.100 -0.109 0.000 0.968 331 R CB -0.698 29.599 30.300 -0.006 0.000 0.861 331 R HN 0.312 nan 8.270 nan 0.000 0.440 332 A N 1.496 124.154 122.820 -0.271 0.000 1.908 332 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 332 A C 2.070 179.519 177.584 -0.225 0.000 1.181 332 A CA 1.545 53.408 52.037 -0.290 0.000 0.627 332 A CB -0.341 18.343 19.000 -0.526 0.000 0.818 332 A HN 0.368 nan 8.150 nan 0.000 0.445 333 E N -0.802 119.276 120.200 -0.202 0.000 2.046 333 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 333 E C 2.106 178.626 176.600 -0.135 0.000 0.982 333 E CA 1.176 57.500 56.400 -0.127 0.000 0.800 333 E CB -0.291 29.353 29.700 -0.093 0.000 0.756 333 E HN 0.467 nan 8.360 nan 0.000 0.449 334 V N 1.774 121.577 119.914 -0.185 0.000 2.332 334 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 334 V C 1.581 177.416 176.094 -0.432 0.000 1.055 334 V CA 1.992 64.113 62.300 -0.300 0.000 1.038 334 V CB -0.387 31.179 31.823 -0.428 0.000 0.651 334 V HN 0.248 nan 8.190 nan 0.000 0.450 335 N N 1.008 119.427 118.700 -0.469 0.000 2.309 335 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 335 N C 1.807 177.118 175.510 -0.333 0.000 1.018 335 N CA 1.530 54.213 53.050 -0.612 0.000 0.876 335 N CB -0.626 37.128 38.487 -1.223 0.000 0.972 335 N HN 0.673 nan 8.380 nan 0.000 0.434 336 G N 0.875 109.588 108.800 -0.146 0.000 2.443 336 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 336 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 336 G C 1.688 176.618 174.900 0.051 0.000 1.131 336 G CA 0.201 45.360 45.100 0.097 0.000 0.775 336 G HN 0.205 nan 8.290 nan 0.000 0.547 337 L N 0.228 121.444 121.223 -0.012 0.000 2.102 337 L HA 0.117 4.457 4.340 -0.000 0.000 0.202 337 L C 3.326 180.227 176.870 0.052 0.000 1.076 337 L CA 0.797 55.661 54.840 0.040 0.000 0.761 337 L CB -0.361 41.757 42.059 0.098 0.000 0.921 337 L HN 0.266 nan 8.230 nan 0.000 0.444 338 A N 0.270 123.077 122.820 -0.023 0.000 2.024 338 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 338 A C 2.288 179.910 177.584 0.064 0.000 1.164 338 A CA 1.554 53.594 52.037 0.005 0.000 0.643 338 A CB -0.580 18.350 19.000 -0.118 0.000 0.806 338 A HN 0.400 nan 8.150 nan 0.000 0.451 339 A N -1.243 121.633 122.820 0.093 0.000 2.239 339 A HA 0.046 4.366 4.320 -0.000 0.000 0.209 339 A C 1.521 179.170 177.584 0.108 0.000 1.171 339 A CA 1.117 53.244 52.037 0.151 0.000 0.768 339 A CB -0.265 18.867 19.000 0.220 0.000 0.790 339 A HN 0.679 nan 8.150 nan 0.000 0.478 340 Q N -2.263 117.587 119.800 0.084 0.000 2.103 340 Q HA 0.299 4.639 4.340 -0.000 0.000 0.219 340 Q C 0.902 176.937 176.000 0.059 0.000 0.784 340 Q CA 0.185 56.027 55.803 0.065 0.000 1.014 340 Q CB 0.747 29.516 28.738 0.052 0.000 1.183 340 Q HN 0.742 nan 8.270 nan 0.000 0.469 341 G N 2.961 111.801 108.800 0.067 0.000 2.175 341 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.265 341 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.265 341 G C 0.375 175.301 174.900 0.044 0.000 0.979 341 G CA 1.043 46.176 45.100 0.054 0.000 0.663 341 G HN 0.410 nan 8.290 nan 0.000 0.533 342 K N -0.897 119.537 120.400 0.056 0.000 3.000 342 K HA 0.574 4.894 4.320 -0.000 0.000 0.239 342 K C -0.467 176.183 176.600 0.084 0.000 1.269 342 K CA -0.979 55.333 56.287 0.042 0.000 1.220 342 K CB 0.489 33.008 32.500 0.032 0.000 1.645 342 K HN 0.340 nan 8.250 nan 0.000 0.423 343 Y N 1.098 121.352 120.300 -0.077 0.000 2.338 343 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 343 Y C -0.878 174.932 175.900 -0.150 0.000 0.968 343 Y CA -1.002 57.036 58.100 -0.104 0.000 1.123 343 Y CB 1.402 39.789 38.460 -0.120 0.000 1.165 343 Y HN 0.229 nan 8.280 nan 0.000 0.452 344 E N 0.000 119.757 120.200 -0.738 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 55.994 56.400 -0.676 0.000 0.976 344 E CB 0.000 29.504 29.700 -0.327 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440