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_B 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 0.155 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 1.024 116.812 115.700 0.146 0.000 2.528 4 S HA 0.391 4.866 4.470 0.008 0.000 0.303 4 S C -1.067 173.398 174.600 -0.226 0.000 1.123 4 S CA -0.626 57.544 58.200 -0.049 0.000 1.138 4 S CB -0.064 63.093 63.200 -0.072 0.000 0.984 4 S HN 0.286 nan 8.310 nan 0.000 0.474 5 Y N 1.598 121.835 120.300 -0.104 0.000 2.944 5 Y HA 0.392 4.946 4.550 0.006 0.000 0.335 5 Y C -2.210 173.632 175.900 -0.098 0.000 1.075 5 Y CA -2.536 55.517 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 0.678 177.967 177.300 -0.018 0.000 1.066 6 P CA 0.779 63.858 63.100 -0.036 0.000 0.836 6 P CB 0.474 32.147 31.700 -0.044 0.000 0.743 7 A N 3.926 126.729 122.820 -0.029 0.000 1.930 7 A HA -0.016 4.309 4.320 0.008 0.000 0.217 7 A C 0.829 178.392 177.584 -0.035 0.000 1.175 7 A CA 1.133 53.164 52.037 -0.010 0.000 0.627 7 A CB -0.165 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 -0.384 120.793 121.223 -0.077 0.000 2.370 8 L HA 0.404 4.748 4.340 0.008 0.000 0.266 8 L C 0.368 177.165 176.870 -0.122 0.000 1.002 8 L CA -0.769 53.999 54.840 -0.120 0.000 0.818 8 L CB 2.242 44.168 42.059 -0.222 0.000 1.325 8 L HN 0.285 nan 8.230 nan 0.000 0.418 9 S N 0.844 116.482 115.700 -0.103 0.000 2.634 9 S HA 0.428 4.902 4.470 0.008 0.000 0.261 9 S C 1.082 175.617 174.600 -0.109 0.000 1.271 9 S CA 0.026 58.175 58.200 -0.084 0.000 0.985 9 S CB 1.546 64.711 63.200 -0.058 0.000 0.968 9 S HN 0.720 nan 8.310 nan 0.000 0.568 10 A N 0.895 123.668 122.820 -0.079 0.000 1.902 10 A HA -0.075 4.250 4.320 0.008 0.000 0.217 10 A C 2.179 179.723 177.584 -0.067 0.000 1.181 10 A CA 1.411 53.404 52.037 -0.072 0.000 0.623 10 A CB -1.012 17.964 19.000 -0.041 0.000 0.818 10 A HN 0.921 nan 8.150 nan 0.000 0.443 11 E N 0.210 120.379 120.200 -0.053 0.000 2.058 11 E HA -0.273 4.081 4.350 0.008 0.000 0.194 11 E C 2.147 178.716 176.600 -0.052 0.000 0.997 11 E CA 1.567 57.944 56.400 -0.040 0.000 0.801 11 E CB -0.539 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 1.064 120.819 119.800 -0.075 0.000 2.061 12 Q HA -0.141 4.204 4.340 0.008 0.000 0.204 12 Q C 2.221 178.139 176.000 -0.137 0.000 0.984 12 Q CA 1.333 57.083 55.803 -0.089 0.000 0.846 12 Q CB -0.202 28.476 28.738 -0.100 0.000 0.902 12 Q HN 0.226 nan 8.270 nan 0.000 0.421 13 K N 0.686 120.934 120.400 -0.255 0.000 2.063 13 K HA -0.203 4.122 4.320 0.008 0.000 0.208 13 K C 2.079 178.645 176.600 -0.057 0.000 1.048 13 K CA 1.265 57.279 56.287 -0.456 0.000 0.928 13 K CB -0.101 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 4.096 4.320 0.008 0.000 0.214 14 K C 1.943 178.572 176.600 0.048 0.000 1.049 14 K CA 2.048 58.357 56.287 0.037 0.000 0.939 14 K CB -0.427 32.081 32.500 0.013 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 4.115 4.350 0.008 0.000 0.199 15 E C 2.031 178.663 176.600 0.054 0.000 1.008 15 E CA 1.767 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 4.174 4.340 0.008 0.000 0.208 16 L C 2.869 179.821 176.870 0.136 0.000 1.071 16 L CA 1.325 56.238 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 -0.277 115.539 115.700 0.194 0.000 2.365 17 S HA -0.232 4.243 4.470 0.008 0.000 0.225 17 S C 1.644 176.279 174.600 0.059 0.000 1.039 17 S CA 1.856 60.133 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 1.378 121.810 120.400 0.054 0.000 2.088 18 D HA -0.089 4.556 4.640 0.008 0.000 0.191 18 D C 1.999 178.307 176.300 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 0.462 nan 8.370 nan 0.000 0.447 19 I N 1.399 121.984 120.570 0.024 0.000 2.145 19 I HA -0.348 3.827 4.170 0.008 0.000 0.244 19 I C 2.527 178.626 176.117 -0.030 0.000 1.075 19 I CA 1.384 62.692 61.300 0.013 0.000 1.332 19 I CB -0.374 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 1.087 123.897 122.820 -0.018 0.000 1.865 20 A HA -0.187 4.138 4.320 0.008 0.000 0.217 20 A C 2.295 179.833 177.584 -0.078 0.000 1.191 20 A CA 1.612 53.615 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 0.405 nan 8.150 nan 0.000 0.444 21 L N -1.109 120.087 121.223 -0.045 0.000 2.083 21 L HA -0.206 4.139 4.340 0.008 0.000 0.209 21 L C 2.861 179.696 176.870 -0.058 0.000 1.083 21 L CA 1.451 56.265 54.840 -0.044 0.000 0.752 21 L CB -0.488 41.558 42.059 -0.021 0.000 0.899 21 L HN 0.363 nan 8.230 nan 0.000 0.433 22 R N 0.129 120.595 120.500 -0.057 0.000 2.081 22 R HA -0.137 4.208 4.340 0.008 0.000 0.235 22 R C 2.289 178.529 176.300 -0.100 0.000 1.131 22 R CA 1.429 57.493 56.100 -0.060 0.000 0.960 22 R CB -0.440 29.835 30.300 -0.043 0.000 0.856 22 R HN 0.328 nan 8.270 nan 0.000 0.436 23 I N 0.708 121.184 120.570 -0.156 0.000 2.179 23 I HA -0.210 3.965 4.170 0.008 0.000 0.242 23 I C 1.936 177.924 176.117 -0.216 0.000 1.088 23 I CA 1.268 62.422 61.300 -0.243 0.000 1.357 23 I CB -0.247 37.505 38.000 -0.415 0.000 1.051 23 I HN 0.071 nan 8.210 nan 0.000 0.409 24 V N -0.839 118.971 119.914 -0.174 0.000 3.499 24 V HA 0.443 4.568 4.120 0.008 0.000 0.308 24 V C 1.061 177.098 176.094 -0.095 0.000 1.319 24 V CA -0.573 61.637 62.300 -0.149 0.000 1.194 24 V CB -1.596 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 1.412 124.182 122.820 -0.082 0.000 2.586 25 A HA 0.355 4.679 4.320 0.008 0.000 0.231 25 A C -1.740 175.821 177.584 -0.038 0.000 1.055 25 A CA -0.548 51.459 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 0.486 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 2.234 65.335 63.100 0.000 0.000 0.758 26 P CB 0.211 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 3.652 3.960 0.008 0.000 0.266 27 G HA3 -0.313 3.652 3.960 0.008 0.000 0.266 27 G C 0.027 174.962 174.900 0.059 0.000 0.982 27 G CA 0.338 45.468 45.100 0.050 0.000 0.670 27 G HN 0.549 nan 8.290 nan 0.000 0.533 28 K N -0.222 120.179 120.400 0.002 0.000 2.203 28 K HA 0.662 4.987 4.320 0.008 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 1.944 34.396 32.500 -0.079 0.000 1.125 28 K HN 0.305 nan 8.250 nan 0.000 0.430 29 G N 1.480 109.953 108.800 -0.544 0.000 3.086 29 G HA2 0.656 4.621 3.960 0.008 0.000 0.282 29 G HA3 0.656 4.621 3.960 0.008 0.000 0.282 29 G C -1.201 173.176 174.900 -0.872 0.000 1.343 29 G CA -0.752 43.420 45.100 -1.546 0.000 0.895 29 G HN 0.454 nan 8.290 nan 0.000 0.557 30 I N 0.321 120.395 120.570 -0.828 0.000 2.433 30 I HA 0.332 4.507 4.170 0.008 0.000 0.292 30 I C -0.970 175.205 176.117 0.097 0.000 1.001 30 I CA -0.754 60.423 61.300 -0.204 0.000 1.119 30 I CB 2.151 40.079 38.000 -0.119 0.000 1.289 30 I HN 0.274 nan 8.210 nan 0.000 0.438 31 L N 6.916 128.251 121.223 0.186 0.000 2.260 31 L HA 0.606 4.951 4.340 0.008 0.000 0.289 31 L C 0.087 177.049 176.870 0.153 0.000 1.057 31 L CA -0.026 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 0.694 5.018 4.320 0.008 0.000 0.329 32 A C 0.554 178.161 177.584 0.039 0.000 1.458 32 A CA 0.091 52.198 52.037 0.117 0.000 1.052 32 A CB -0.055 19.038 19.000 0.154 0.000 1.142 32 A HN 1.052 nan 8.150 nan 0.000 0.523 33 A N 2.817 125.622 122.820 -0.024 0.000 2.827 33 A HA 0.352 4.677 4.320 0.008 0.000 0.300 33 A C 0.489 178.064 177.584 -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 4.710 4.640 0.008 0.000 0.234 34 D C -0.548 175.816 176.300 0.106 0.000 1.191 34 D CA -0.166 53.929 54.000 0.157 0.000 0.828 34 D CB -0.083 40.805 40.800 0.147 0.000 0.981 34 D HN 0.306 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 4.445 4.350 0.008 0.000 0.258 35 E C 0.420 176.725 176.600 -0.491 0.000 1.043 35 E CA -0.088 56.218 56.400 -0.158 0.000 0.929 35 E CB 0.601 30.226 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 4.399 4.470 0.008 0.000 0.280 36 S C 1.268 175.475 174.600 -0.655 0.000 1.343 36 S CA -0.441 57.317 58.200 -0.735 0.000 1.036 36 S CB 1.336 64.417 63.200 -0.197 0.000 0.866 36 S HN 0.481 nan 8.310 nan 0.000 0.526 37 V N 2.908 122.428 119.914 -0.657 0.000 2.688 37 V HA -0.054 4.071 4.120 0.008 0.000 0.256 37 V C 1.902 177.903 176.094 -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 -0.022 108.697 108.800 -0.136 0.000 2.454 38 G HA2 -0.223 3.741 3.960 0.008 0.000 0.214 38 G HA3 -0.223 3.741 3.960 0.008 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 0.157 115.793 115.700 -0.107 0.000 2.419 39 S HA -0.104 4.371 4.470 0.008 0.000 0.233 39 S C 2.246 176.786 174.600 -0.100 0.000 1.016 39 S CA 1.687 59.832 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 4.720 4.480 0.008 0.000 0.265 40 M C 2.146 178.397 176.300 -0.082 0.000 1.064 40 M CA 0.982 56.213 55.300 -0.116 0.000 1.109 40 M CB -0.952 31.561 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 -0.188 4.137 4.320 0.008 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 -0.558 119.808 120.400 -0.057 0.000 2.026 42 K HA -0.133 4.191 4.320 0.008 0.000 0.208 42 K C 2.317 178.879 176.600 -0.064 0.000 1.048 42 K CA 1.490 57.744 56.287 -0.055 0.000 0.929 42 K CB -0.229 32.241 32.500 -0.051 0.000 0.713 42 K HN 0.403 nan 8.250 nan 0.000 0.439 43 R N 0.755 121.209 120.500 -0.076 0.000 2.081 43 R HA -0.056 4.289 4.340 0.008 0.000 0.235 43 R C 2.435 178.672 176.300 -0.104 0.000 1.131 43 R CA 1.041 57.084 56.100 -0.094 0.000 0.960 43 R CB -0.381 29.850 30.300 -0.115 0.000 0.856 43 R HN 0.177 nan 8.270 nan 0.000 0.436 44 L N 0.781 121.949 121.223 -0.092 0.000 2.093 44 L HA -0.165 4.180 4.340 0.008 0.000 0.208 44 L C 2.775 179.602 176.870 -0.071 0.000 1.085 44 L CA 1.442 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 -0.271 115.392 115.700 -0.062 0.000 2.383 45 S HA -0.286 4.189 4.470 0.008 0.000 0.229 45 S C 1.817 176.379 174.600 -0.064 0.000 1.030 45 S CA 1.256 59.421 58.200 -0.058 0.000 1.002 45 S CB -0.474 62.697 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 4.377 4.340 0.008 0.000 0.208 46 Q C 1.789 177.747 176.000 -0.071 0.000 0.981 46 Q CA 1.429 57.194 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 -5.070 115.448 120.570 -0.086 0.000 3.856 47 I HA 0.464 4.639 4.170 0.008 0.000 0.330 47 I C 0.752 176.788 176.117 -0.135 0.000 1.546 47 I CA -0.038 61.198 61.300 -0.107 0.000 1.132 47 I CB 0.371 38.301 38.000 -0.115 0.000 1.157 47 I HN 0.118 nan 8.210 nan 0.000 0.440 48 G N 1.823 110.558 108.800 -0.108 0.000 2.552 48 G HA2 -0.265 3.700 3.960 0.008 0.000 0.267 48 G HA3 -0.265 3.700 3.960 0.008 0.000 0.267 48 G C 0.140 174.972 174.900 -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 0.218 120.044 119.914 -0.146 0.000 3.910 49 V HA -0.099 4.026 4.120 0.008 0.000 0.510 49 V C 0.620 176.681 176.094 -0.054 0.000 0.682 49 V CA 1.668 63.892 62.300 -0.126 0.000 2.016 49 V CB -0.724 31.007 31.823 -0.153 0.000 2.410 49 V HN 1.152 nan 8.190 nan 0.000 0.511 50 E N 3.150 123.331 120.200 -0.033 0.000 2.392 50 E HA 0.164 4.518 4.350 0.008 0.000 0.264 50 E C 0.602 177.210 176.600 0.014 0.000 1.024 50 E CA -0.129 56.265 56.400 -0.010 0.000 0.903 50 E CB 0.293 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 2.031 120.737 118.700 0.010 0.000 3.050 51 N HA 0.048 4.793 4.740 0.008 0.000 0.289 51 N C -1.188 174.344 175.510 0.036 0.000 1.209 51 N CA 0.086 53.148 53.050 0.020 0.000 1.154 51 N CB -0.017 38.469 38.487 -0.000 0.000 1.444 51 N HN 0.216 nan 8.380 nan 0.000 0.529 52 T N 0.334 114.922 114.554 0.058 0.000 2.912 52 T HA 0.176 4.530 4.350 0.008 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 1.328 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 0.186 120.442 120.200 0.093 0.000 2.107 53 E HA -0.113 4.241 4.350 0.008 0.000 0.191 53 E C 2.020 178.698 176.600 0.130 0.000 0.982 53 E CA 0.548 57.019 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 0.951 121.221 120.200 0.117 0.000 2.031 54 E HA -0.148 4.206 4.350 0.008 0.000 0.193 54 E C 1.796 178.494 176.600 0.164 0.000 0.994 54 E CA 0.779 57.256 56.400 0.128 0.000 0.800 54 E CB -0.180 29.584 29.700 0.106 0.000 0.752 54 E HN 0.187 nan 8.360 nan 0.000 0.447 55 N N 0.793 119.596 118.700 0.171 0.000 2.205 55 N HA -0.154 4.591 4.740 0.008 0.000 0.186 55 N C 1.849 177.516 175.510 0.263 0.000 1.015 55 N CA 0.805 54.009 53.050 0.256 0.000 0.862 55 N CB -0.234 38.382 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 4.403 4.340 0.008 0.000 0.229 56 R C 2.271 178.640 176.300 0.116 0.000 1.128 56 R CA 0.571 56.757 56.100 0.142 0.000 0.960 56 R CB -0.200 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 4.197 4.340 0.008 0.000 0.238 57 R C 2.251 178.658 176.300 0.179 0.000 1.136 57 R CA 1.404 57.660 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 -0.449 120.852 121.223 0.130 0.000 1.989 58 L HA -0.248 4.097 4.340 0.008 0.000 0.211 58 L C 2.554 179.263 176.870 -0.268 0.000 1.071 58 L CA 1.690 56.570 54.840 0.066 0.000 0.749 58 L CB -0.817 41.399 42.059 0.261 0.000 0.890 58 L HN 0.274 nan 8.230 nan 0.000 0.431 59 Y N 1.050 120.995 120.300 -0.591 0.000 2.145 59 Y HA -0.208 4.346 4.550 0.007 0.000 0.286 59 Y C 2.763 178.176 175.900 -0.812 0.000 1.145 59 Y CA 1.359 58.813 58.100 -1.076 0.000 1.148 59 Y CB -0.232 37.683 38.460 -0.907 0.000 0.981 59 Y HN 0.009 nan 8.280 nan 0.000 0.507 60 R N 0.499 120.461 120.500 -0.896 0.000 2.127 60 R HA -0.218 4.126 4.340 0.008 0.000 0.238 60 R C 2.239 177.607 176.300 -1.553 0.000 1.134 60 R CA 1.618 56.905 56.100 -1.354 0.000 0.975 60 R CB -0.985 28.732 30.300 -0.972 0.000 0.865 60 R HN 0.591 nan 8.270 nan 0.000 0.447 61 Q N 0.759 120.040 119.800 -0.865 0.000 2.084 61 Q HA -0.100 4.245 4.340 0.008 0.000 0.202 61 Q C 1.994 177.705 176.000 -0.480 0.000 0.978 61 Q CA 1.406 56.931 55.803 -0.463 0.000 0.844 61 Q CB 0.125 28.884 28.738 0.036 0.000 0.898 61 Q HN 0.099 nan 8.270 nan 0.000 0.426 62 V N 1.203 120.751 119.914 -0.610 0.000 2.380 62 V HA -0.312 3.813 4.120 0.008 0.000 0.251 62 V C 2.261 178.057 176.094 -0.497 0.000 1.063 62 V CA 1.681 63.677 62.300 -0.508 0.000 1.055 62 V CB -0.542 30.888 31.823 -0.655 0.000 0.657 62 V HN 0.395 nan 8.190 nan 0.000 0.455 63 L N -1.607 119.094 121.223 -0.870 0.000 2.049 63 L HA -0.037 4.308 4.340 0.008 0.000 0.203 63 L C 2.386 179.023 176.870 -0.389 0.000 1.074 63 L CA 1.274 55.586 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 4.428 4.527 0.007 0.000 0.298 64 F C 2.621 178.381 175.800 -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 -0.735 115.013 115.700 0.080 0.000 2.631 65 S HA 0.450 4.925 4.470 0.008 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 -0.780 62.456 63.200 0.058 0.000 0.776 65 S HN 0.168 nan 8.310 nan 0.000 0.517 66 A N 2.688 125.595 122.820 0.145 0.000 2.520 66 A HA 0.377 4.702 4.320 0.008 0.000 0.235 66 A C 0.570 178.210 177.584 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 18.960 19.000 0.229 0.000 1.002 66 A HN 0.664 nan 8.150 nan 0.000 0.502 67 D N 0.443 120.875 120.400 0.054 0.000 2.398 67 D HA 0.150 4.795 4.640 0.008 0.000 0.264 67 D C 0.174 176.492 176.300 0.030 0.000 1.263 67 D CA -0.123 53.901 54.000 0.041 0.000 1.037 67 D CB 0.156 40.973 40.800 0.028 0.000 1.101 67 D HN 0.363 nan 8.370 nan 0.000 0.551 68 D N -1.708 118.707 120.400 0.024 0.000 2.309 68 D HA -0.113 4.532 4.640 0.008 0.000 0.212 68 D C 1.803 178.106 176.300 0.005 0.000 0.968 68 D CA 0.641 54.652 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 0.035 120.531 120.500 -0.008 0.000 2.316 69 R HA 0.057 4.401 4.340 0.008 0.000 0.202 69 R C 1.692 177.968 176.300 -0.039 0.000 1.029 69 R CA 0.268 56.355 56.100 -0.021 0.000 1.018 69 R CB -0.383 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 1.445 121.336 119.914 -0.038 0.000 3.129 70 V HA -0.074 4.051 4.120 0.008 0.000 0.259 70 V C 1.685 177.779 176.094 -0.001 0.000 1.116 70 V CA 1.307 63.577 62.300 -0.051 0.000 1.127 70 V CB -0.179 31.626 31.823 -0.029 0.000 0.742 70 V HN 0.313 nan 8.190 nan 0.000 0.474 71 K N 0.657 121.062 120.400 0.009 0.000 2.148 71 K HA -0.181 4.144 4.320 0.008 0.000 0.204 71 K C 2.028 178.635 176.600 0.010 0.000 1.050 71 K CA 1.657 57.953 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 4.282 4.320 0.008 0.000 0.202 72 K C 1.861 178.471 176.600 0.017 0.000 1.051 72 K CA 1.362 57.653 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 -0.190 119.125 119.300 0.026 0.000 3.228 73 C HA 0.522 4.987 4.460 0.008 0.000 0.290 73 C C 0.356 175.416 174.990 0.117 0.000 1.301 73 C CA -1.009 58.054 59.018 0.076 0.000 1.703 73 C CB -0.246 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 2.861 123.470 120.570 0.065 0.000 2.390 74 I HA 0.372 4.547 4.170 0.008 0.000 0.283 74 I C 1.309 177.428 176.117 0.003 0.000 1.016 74 I CA 0.018 61.355 61.300 0.063 0.000 1.151 74 I CB 0.684 38.758 38.000 0.123 0.000 1.293 74 I HN 0.354 nan 8.210 nan 0.000 0.458 75 G N 4.617 113.372 108.800 -0.075 0.000 2.539 75 G HA2 0.315 4.280 3.960 0.008 0.000 0.215 75 G HA3 0.315 4.280 3.960 0.008 0.000 0.215 75 G C 0.616 175.467 174.900 -0.082 0.000 1.141 75 G CA 0.415 45.459 45.100 -0.094 0.000 0.806 75 G HN 0.707 nan 8.290 nan 0.000 0.533 76 G N -1.538 107.224 108.800 -0.063 0.000 2.698 76 G HA2 0.485 4.450 3.960 0.008 0.000 0.293 76 G HA3 0.485 4.450 3.960 0.008 0.000 0.293 76 G C -2.079 172.936 174.900 0.190 0.000 1.437 76 G CA -0.403 44.727 45.100 0.048 0.000 0.852 76 G HN 0.376 nan 8.290 nan 0.000 0.499 77 V N 1.192 121.309 119.914 0.338 0.000 2.531 77 V HA 0.446 4.571 4.120 0.008 0.000 0.301 77 V C -0.190 176.058 176.094 0.257 0.000 1.034 77 V CA -0.588 61.840 62.300 0.214 0.000 0.865 77 V CB 1.599 33.431 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 4.553 4.170 0.008 0.000 0.291 78 I C -0.522 175.603 176.117 0.013 0.000 1.031 78 I CA 0.038 61.386 61.300 0.080 0.000 1.293 78 I CB 0.567 38.642 38.000 0.125 0.000 1.403 78 I HN 0.398 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 4.887 4.527 0.007 0.000 0.328 79 F C 0.065 175.873 175.800 0.014 0.000 1.094 79 F CA -0.487 57.491 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 1.654 121.696 119.950 0.153 0.000 2.404 80 F HA 0.258 4.789 4.527 0.007 0.000 0.339 80 F C 1.417 177.317 175.800 0.165 0.000 1.105 80 F CA -0.633 57.437 58.000 0.117 0.000 1.087 80 F CB 0.533 39.593 39.000 0.100 0.000 1.143 80 F HN 0.638 nan 8.300 nan 0.000 0.491 81 H N 2.733 121.332 119.070 -0.785 0.000 2.280 81 H HA -0.309 4.252 4.556 0.008 0.000 0.284 81 H C 2.189 177.455 175.328 -0.104 0.000 1.108 81 H CA 2.887 58.661 56.048 -0.456 0.000 1.163 81 H CB -0.283 29.184 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 4.069 4.350 0.008 0.000 0.209 82 E C 2.142 178.904 176.600 0.270 0.000 1.036 82 E CA 2.500 59.033 56.400 0.221 0.000 0.849 82 E CB -0.408 29.603 29.700 0.518 0.000 0.767 82 E HN 0.650 nan 8.360 nan 0.000 0.461 83 T N 1.538 116.327 114.554 0.392 0.000 2.737 83 T HA -0.203 4.151 4.350 0.008 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 0.486 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 0.151 121.436 121.223 0.103 0.000 2.447 84 L HA -0.047 4.298 4.340 0.008 0.000 0.225 84 L C 0.783 177.215 176.870 -0.729 0.000 1.148 84 L CA 1.526 56.069 54.840 -0.497 0.000 0.808 84 L CB -0.433 41.141 42.059 -0.807 0.000 0.928 84 L HN 0.351 nan 8.230 nan 0.000 0.448 85 Y N -1.848 118.403 120.300 -0.082 0.000 2.641 85 Y HA 0.342 4.897 4.550 0.007 0.000 0.248 85 Y C 0.742 176.613 175.900 -0.048 0.000 1.170 85 Y CA -0.706 57.340 58.100 -0.089 0.000 1.201 85 Y CB 0.054 38.444 38.460 -0.117 0.000 1.232 85 Y HN 0.161 nan 8.280 nan 0.000 0.537 86 Q N 0.893 120.749 119.800 0.093 0.000 2.212 86 Q HA 0.480 4.825 4.340 0.008 0.000 0.238 86 Q C -0.582 175.133 176.000 -0.475 0.000 0.955 86 Q CA -0.626 55.146 55.803 -0.052 0.000 0.906 86 Q CB 1.734 30.569 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 4.549 4.320 0.008 0.000 0.247 87 K C -1.089 175.050 176.600 -0.769 0.000 0.973 87 K CA -0.870 55.001 56.287 -0.693 0.000 0.828 87 K CB 1.318 33.647 32.500 -0.285 0.000 1.272 87 K HN 0.625 nan 8.250 nan 0.000 0.439 88 D N -0.280 119.816 120.400 -0.506 0.000 2.414 88 D HA -0.003 4.642 4.640 0.008 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 -0.917 119.508 120.400 0.042 0.000 2.309 89 D HA -0.117 4.528 4.640 0.008 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 -0.049 118.662 118.700 0.018 0.000 2.336 90 N HA 0.077 4.821 4.740 0.008 0.000 0.189 90 N C 1.274 176.781 175.510 -0.005 0.000 1.113 90 N CA 0.637 53.695 53.050 0.014 0.000 0.858 90 N CB 1.083 39.586 38.487 0.026 0.000 0.970 90 N HN 0.190 nan 8.380 nan 0.000 0.471 91 G N 0.428 109.211 108.800 -0.029 0.000 2.143 91 G HA2 -0.255 3.710 3.960 0.008 0.000 0.248 91 G HA3 -0.255 3.710 3.960 0.008 0.000 0.248 91 G C -0.170 174.695 174.900 -0.058 0.000 0.991 91 G CA 0.033 45.105 45.100 -0.047 0.000 0.689 91 G HN 0.187 nan 8.290 nan 0.000 0.522 92 V N 1.386 121.264 119.914 -0.059 0.000 2.383 92 V HA 0.400 4.525 4.120 0.008 0.000 0.275 92 V C -1.634 174.401 176.094 -0.099 0.000 1.036 92 V CA -1.790 60.482 62.300 -0.047 0.000 0.889 92 V CB 1.599 33.425 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 0.720 178.007 177.300 -0.022 0.000 1.185 93 P CA 0.496 63.520 63.100 -0.126 0.000 0.763 93 P CB 0.169 31.810 31.700 -0.099 0.000 0.776 94 F N 1.844 121.801 119.950 0.013 0.000 2.154 94 F HA -0.271 4.261 4.527 0.008 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 0.221 0.000 1.009 94 F HN 0.126 nan 8.300 nan 0.000 0.485 95 V N 0.018 119.895 119.914 -0.060 0.000 2.295 95 V HA -0.328 3.797 4.120 0.008 0.000 0.246 95 V C 2.329 178.345 176.094 -0.129 0.000 1.049 95 V CA 2.104 64.229 62.300 -0.292 0.000 1.024 95 V CB -0.651 30.895 31.823 -0.462 0.000 0.648 95 V HN 0.197 nan 8.190 nan 0.000 0.447 96 R N 0.650 121.103 120.500 -0.080 0.000 2.094 96 R HA -0.179 4.166 4.340 0.008 0.000 0.239 96 R C 2.348 178.646 176.300 -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 4.170 4.350 0.008 0.000 0.265 97 T C 1.830 176.556 174.700 0.044 0.000 1.063 97 T CA 1.958 64.098 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 1.431 122.014 120.570 0.021 0.000 2.194 98 I HA -0.216 3.959 4.170 0.008 0.000 0.246 98 I C 2.690 178.821 176.117 0.023 0.000 1.093 98 I CA 1.477 62.787 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 4.111 4.340 0.008 0.000 0.202 99 Q C 1.809 177.814 176.000 0.008 0.000 0.978 99 Q CA 1.645 57.446 55.803 -0.003 0.000 0.844 99 Q CB -0.256 28.464 28.738 -0.029 0.000 0.898 99 Q HN 0.506 nan 8.270 nan 0.000 0.426 100 D N 0.680 121.087 120.400 0.011 0.000 2.178 100 D HA -0.114 4.531 4.640 0.008 0.000 0.201 100 D C 1.105 177.418 176.300 0.022 0.000 0.980 100 D CA 1.133 55.142 54.000 0.016 0.000 0.842 100 D CB -0.023 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 0.140 4.465 4.320 0.008 0.000 0.192 101 K C 1.102 177.718 176.600 0.027 0.000 1.029 101 K CA 0.446 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 1.867 110.680 108.800 0.023 0.000 2.148 102 G HA2 -0.273 3.692 3.960 0.008 0.000 0.254 102 G HA3 -0.273 3.692 3.960 0.008 0.000 0.254 102 G C 0.193 175.107 174.900 0.023 0.000 0.981 102 G CA -0.032 45.079 45.100 0.019 0.000 0.670 102 G HN 0.260 nan 8.290 nan 0.000 0.528 103 I N 0.681 121.272 120.570 0.036 0.000 2.581 103 I HA 0.350 4.525 4.170 0.008 0.000 0.288 103 I C 1.104 177.264 176.117 0.071 0.000 1.047 103 I CA -0.974 60.356 61.300 0.049 0.000 1.374 103 I CB 1.361 39.402 38.000 0.067 0.000 1.423 103 I HN -0.116 nan 8.210 nan 0.000 0.549 104 V N 6.203 126.171 119.914 0.090 0.000 2.649 104 V HA 0.178 4.302 4.120 0.008 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 33.323 31.823 0.117 0.000 0.992 104 V HN 0.380 nan 8.190 nan 0.000 0.480 105 V N 3.202 123.273 119.914 0.263 0.000 2.472 105 V HA 0.855 4.980 4.120 0.008 0.000 0.290 105 V C 0.644 176.658 176.094 -0.132 0.000 1.037 105 V CA 0.075 62.454 62.300 0.132 0.000 0.908 105 V CB 1.328 33.067 31.823 -0.140 0.000 0.985 105 V HN 1.077 nan 8.190 nan 0.000 0.454 106 G N 3.610 112.124 108.800 -0.477 0.000 2.672 106 G HA2 0.806 4.771 3.960 0.008 0.000 0.292 106 G HA3 0.806 4.771 3.960 0.008 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 -1.185 0.000 0.890 106 G HN 0.567 nan 8.290 nan 0.000 0.476 107 I N -1.138 119.144 120.570 -0.481 0.000 2.647 107 I HA 0.524 4.698 4.170 0.008 0.000 0.295 107 I C -0.108 175.901 176.117 -0.180 0.000 1.078 107 I CA -1.658 59.441 61.300 -0.336 0.000 1.048 107 I CB 2.125 39.725 38.000 -0.667 0.000 1.239 107 I HN 0.497 nan 8.210 nan 0.000 0.421 108 K N 3.195 123.546 120.400 -0.083 0.000 2.322 108 K HA 0.438 4.763 4.320 0.008 0.000 0.283 108 K C 0.480 177.069 176.600 -0.018 0.000 1.042 108 K CA -0.146 56.135 56.287 -0.010 0.000 0.958 108 K CB 1.049 33.583 32.500 0.057 0.000 0.984 108 K HN 0.740 nan 8.250 nan 0.000 0.473 109 V N -0.021 119.911 119.914 0.031 0.000 3.612 109 V HA 0.077 4.202 4.120 0.008 0.000 0.268 109 V C 0.165 176.226 176.094 -0.055 0.000 1.365 109 V CA 0.215 62.582 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 1.248 121.429 120.400 -0.364 0.000 2.400 110 D HA 0.075 4.719 4.640 0.008 0.000 0.238 110 D C 0.254 176.251 176.300 -0.506 0.000 1.157 110 D CA 0.041 53.455 54.000 -0.977 0.000 0.889 110 D CB 0.442 40.310 40.800 -1.553 0.000 1.199 110 D HN 0.299 nan 8.370 nan 0.000 0.436 111 K N 1.529 121.644 120.400 -0.476 0.000 2.981 111 K HA 0.410 4.734 4.320 0.008 0.000 0.213 111 K C 0.246 176.724 176.600 -0.203 0.000 1.154 111 K CA -0.239 55.910 56.287 -0.229 0.000 1.111 111 K CB 0.354 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 -0.228 3.736 3.960 0.008 0.000 0.686 112 G HA3 -0.228 3.736 3.960 0.008 0.000 0.686 112 G C -0.770 174.029 174.900 -0.168 0.000 1.343 112 G CA -0.751 44.245 45.100 -0.175 0.000 0.826 112 G HN 0.115 nan 8.290 nan 0.000 0.582 113 V N 0.861 120.709 119.914 -0.109 0.000 2.785 113 V HA 0.770 4.895 4.120 0.008 0.000 0.300 113 V C 0.918 176.989 176.094 -0.037 0.000 1.062 113 V CA 0.509 62.769 62.300 -0.067 0.000 1.029 113 V CB 1.427 33.223 31.823 -0.046 0.000 1.024 113 V HN 2.097 nan 8.190 nan 0.000 0.477 114 V N 3.268 123.174 119.914 -0.014 0.000 3.114 114 V HA 0.730 4.854 4.120 0.008 0.000 0.308 114 V C -2.962 173.136 176.094 0.007 0.000 1.168 114 V CA -2.668 59.630 62.300 -0.003 0.000 1.015 114 V CB 1.821 33.646 31.823 0.003 0.000 1.050 114 V HN 0.728 nan 8.190 nan 0.000 0.433 115 P HA 0.346 nan 4.420 nan 0.000 0.271 115 P C -0.743 176.565 177.300 0.014 0.000 1.216 115 P CA 0.064 63.170 63.100 0.010 0.000 0.771 115 P CB 0.366 32.070 31.700 0.007 0.000 0.864 116 L N 2.582 123.814 121.223 0.015 0.000 2.272 116 L HA 0.423 4.768 4.340 0.008 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 42.747 42.059 0.017 0.000 1.224 116 L HN 0.425 nan 8.230 nan 0.000 0.430 117 A N 2.539 125.367 122.820 0.013 0.000 2.565 117 A HA 0.391 4.716 4.320 0.008 0.000 0.237 117 A C 1.306 178.897 177.584 0.011 0.000 1.053 117 A CA 0.899 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 1.363 110.169 108.800 0.010 0.000 2.176 118 G HA2 -0.130 3.835 3.960 0.008 0.000 0.253 118 G HA3 -0.130 3.835 3.960 0.008 0.000 0.253 118 G C 0.491 175.397 174.900 0.010 0.000 0.979 118 G CA 1.148 46.254 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 4.942 4.350 0.008 0.000 0.285 119 T C -0.381 174.325 174.700 0.010 0.000 1.028 119 T CA 0.115 62.221 62.100 0.011 0.000 1.005 119 T CB 2.270 71.145 68.868 0.012 0.000 1.157 119 T HN 0.010 nan 8.240 nan 0.000 0.550 120 D N 0.310 120.716 120.400 0.010 0.000 2.619 120 D HA 0.303 4.947 4.640 0.008 0.000 0.224 120 D C 1.453 177.759 176.300 0.010 0.000 1.133 120 D CA 0.587 54.593 54.000 0.010 0.000 1.017 120 D CB -1.058 39.748 40.800 0.010 0.000 1.077 120 D HN 1.111 nan 8.370 nan 0.000 0.503 121 G N 2.487 111.293 108.800 0.010 0.000 2.249 121 G HA2 -0.289 3.676 3.960 0.008 0.000 0.273 121 G HA3 -0.289 3.676 3.960 0.008 0.000 0.273 121 G C 0.205 175.111 174.900 0.010 0.000 1.036 121 G CA 0.322 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 -0.338 119.869 120.200 0.011 0.000 2.280 122 E HA 0.690 5.045 4.350 0.008 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 1.165 30.873 29.700 0.012 0.000 1.141 122 E HN 0.455 nan 8.360 nan 0.000 0.433 123 T N -2.332 112.231 114.554 0.015 0.000 2.669 123 T HA 0.628 4.983 4.350 0.008 0.000 0.283 123 T C -0.218 174.499 174.700 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 5.004 4.350 0.008 0.000 0.300 124 T C -1.573 173.169 174.700 0.070 0.000 1.283 124 T CA -0.455 61.684 62.100 0.065 0.000 1.005 124 T CB 1.546 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 2.098 116.740 114.554 0.146 0.000 2.887 125 T HA 0.634 4.989 4.350 0.008 0.000 0.288 125 T C -0.853 173.956 174.700 0.181 0.000 1.021 125 T CA -0.772 61.382 62.100 0.090 0.000 1.000 125 T CB 1.588 70.489 68.868 0.056 0.000 1.034 125 T HN 0.738 nan 8.240 nan 0.000 0.467 126 Q N 0.475 120.260 119.800 -0.024 0.000 2.297 126 Q HA 0.797 5.142 4.340 0.008 0.000 0.269 126 Q C 0.418 176.336 176.000 -0.135 0.000 1.051 126 Q CA -1.130 54.705 55.803 0.054 0.000 0.869 126 Q CB 1.792 30.542 28.738 0.019 0.000 1.346 126 Q HN 0.864 nan 8.270 nan 0.000 0.457 127 G N -0.114 108.758 108.800 0.119 0.000 3.254 127 G HA2 -0.157 3.808 3.960 0.008 0.000 0.219 127 G HA3 -0.157 3.808 3.960 0.008 0.000 0.219 127 G C 0.574 175.696 174.900 0.370 0.000 0.964 127 G CA -0.030 45.120 45.100 0.082 0.000 0.823 127 G HN 0.498 nan 8.290 nan 0.000 0.579 128 L N 1.119 122.624 121.223 0.471 0.000 2.131 128 L HA 0.086 4.430 4.340 0.008 0.000 0.210 128 L C 0.512 177.480 176.870 0.163 0.000 1.092 128 L CA 0.789 55.802 54.840 0.289 0.000 0.759 128 L CB -0.396 41.768 42.059 0.174 0.000 0.903 128 L HN 0.105 nan 8.230 nan 0.000 0.435 129 D N 0.905 121.380 120.400 0.126 0.000 2.434 129 D HA 0.176 4.821 4.640 0.008 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 41.688 40.800 0.050 0.000 1.148 129 D HN 0.310 nan 8.370 nan 0.000 0.483 130 G N 2.185 111.010 108.800 0.042 0.000 2.196 130 G HA2 -0.369 3.595 3.960 0.008 0.000 0.268 130 G HA3 -0.369 3.595 3.960 0.008 0.000 0.268 130 G C 1.096 176.014 174.900 0.030 0.000 0.975 130 G CA 0.588 45.700 45.100 0.021 0.000 0.648 130 G HN 0.521 nan 8.290 nan 0.000 0.538 131 L N 1.252 122.523 121.223 0.079 0.000 2.081 131 L HA 0.023 4.368 4.340 0.008 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 -0.783 41.400 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 4.272 4.470 0.008 0.000 0.223 132 S C 1.833 176.433 174.600 -0.002 0.000 1.032 132 S CA 1.468 59.683 58.200 0.025 0.000 1.005 132 S CB -0.210 63.000 63.200 0.017 0.000 0.867 132 S HN 0.594 nan 8.310 nan 0.000 0.449 133 E N 1.067 121.256 120.200 -0.019 0.000 2.077 133 E HA -0.064 4.291 4.350 0.008 0.000 0.193 133 E C 2.313 178.853 176.600 -0.099 0.000 0.989 133 E CA 1.127 57.498 56.400 -0.048 0.000 0.800 133 E CB -0.225 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 4.257 4.340 0.008 0.000 0.235 134 R C 2.445 178.549 176.300 -0.327 0.000 1.131 134 R CA 1.421 57.334 56.100 -0.311 0.000 0.960 134 R CB -0.726 29.430 30.300 -0.241 0.000 0.856 134 R HN 0.240 nan 8.270 nan 0.000 0.436 135 C N 0.260 119.531 119.300 -0.048 0.000 2.432 135 C HA -0.082 4.382 4.460 0.008 0.000 0.277 135 C C 2.988 178.001 174.990 0.039 0.000 1.249 135 C CA 0.808 59.878 59.018 0.086 0.000 1.725 135 C CB -1.029 26.773 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 -0.276 4.048 4.320 0.008 0.000 0.220 136 A C 2.166 179.744 177.584 -0.011 0.000 1.185 136 A CA 1.987 54.021 52.037 -0.005 0.000 0.639 136 A CB -0.601 18.389 19.000 -0.017 0.000 0.820 136 A HN 0.641 nan 8.150 nan 0.000 0.451 137 Q N -1.092 118.666 119.800 -0.070 0.000 2.016 137 Q HA -0.129 4.215 4.340 0.008 0.000 0.200 137 Q C 1.977 178.003 176.000 0.044 0.000 0.978 137 Q CA 1.812 57.576 55.803 -0.064 0.000 0.833 137 Q CB -0.525 28.107 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 4.248 4.550 0.007 0.000 0.286 138 Y C 2.531 178.410 175.900 -0.034 0.000 1.155 138 Y CA 1.127 59.233 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 4.125 4.320 0.008 0.000 0.208 139 K C 1.877 178.500 176.600 0.039 0.000 1.048 139 K CA 1.629 57.958 56.287 0.070 0.000 0.929 139 K CB -0.269 32.264 32.500 0.056 0.000 0.713 139 K HN 0.019 nan 8.250 nan 0.000 0.439 140 K N -0.117 120.307 120.400 0.041 0.000 2.360 140 K HA -0.125 4.200 4.320 0.008 0.000 0.201 140 K C 0.183 176.795 176.600 0.020 0.000 1.046 140 K CA 1.548 57.849 56.287 0.025 0.000 0.940 140 K CB 0.065 32.578 32.500 0.023 0.000 0.748 140 K HN 0.232 nan 8.250 nan 0.000 0.465 141 D N -1.327 119.090 120.400 0.027 0.000 2.368 141 D HA 0.122 4.767 4.640 0.008 0.000 0.218 141 D C 0.702 176.930 176.300 -0.120 0.000 1.112 141 D CA 0.626 54.610 54.000 -0.027 0.000 0.834 141 D CB 1.153 41.957 40.800 0.007 0.000 0.953 141 D HN 0.392 nan 8.370 nan 0.000 0.505 142 G N 0.331 109.080 108.800 -0.085 0.000 2.184 142 G HA2 -0.134 3.831 3.960 0.008 0.000 0.206 142 G HA3 -0.134 3.831 3.960 0.008 0.000 0.206 142 G C 0.500 175.327 174.900 -0.122 0.000 0.995 142 G CA -0.051 44.980 45.100 -0.114 0.000 0.651 142 G HN 0.545 nan 8.290 nan 0.000 0.511 143 A N 0.076 122.828 122.820 -0.114 0.000 2.327 143 A HA 0.670 4.995 4.320 0.008 0.000 0.283 143 A C 0.664 178.243 177.584 -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 -0.175 0.000 1.066 143 A HN 0.141 nan 8.150 nan 0.000 0.492 144 D N -0.053 120.381 120.400 0.057 0.000 2.514 144 D HA 0.214 4.859 4.640 0.008 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 41.370 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 5.299 4.527 0.007 0.000 0.309 145 F C -1.677 174.175 175.800 0.087 0.000 1.117 145 F CA -1.292 56.742 58.000 0.056 0.000 0.951 145 F CB 1.274 40.301 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 0.147 0.000 2.486 146 A HA 0.843 5.168 4.320 0.008 0.000 0.289 146 A C -1.675 176.099 177.584 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 0.403 120.954 120.400 0.251 0.000 2.464 147 K HA 0.465 4.790 4.320 0.008 0.000 0.253 147 K C -2.114 174.537 176.600 0.085 0.000 0.933 147 K CA -0.433 55.995 56.287 0.235 0.000 0.801 147 K CB 1.853 34.447 32.500 0.156 0.000 1.271 147 K HN 0.760 nan 8.250 nan 0.000 0.430 148 W N 5.901 127.011 121.300 -0.316 0.000 2.830 148 W HA 0.386 5.053 4.660 0.012 0.000 0.335 148 W C -1.707 174.640 176.519 -0.287 0.000 1.043 148 W CA -0.683 56.323 57.345 -0.564 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 5.359 125.736 120.500 -0.206 0.000 2.265 149 R HA 0.579 4.923 4.340 0.008 0.000 0.328 149 R C -1.014 175.275 176.300 -0.018 0.000 0.969 149 R CA -0.011 56.063 56.100 -0.043 0.000 0.832 149 R CB 0.708 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 3.480 122.850 119.300 0.115 0.000 2.358 150 C HA 0.644 5.109 4.460 0.008 0.000 0.354 150 C C -0.476 174.543 174.990 0.049 0.000 1.183 150 C CA -0.525 58.560 59.018 0.110 0.000 2.150 150 C CB 1.520 29.347 27.740 0.146 0.000 2.361 150 C HN 0.564 nan 8.230 nan 0.000 0.535 151 V N 3.713 123.647 119.914 0.034 0.000 2.525 151 V HA 0.486 4.611 4.120 0.008 0.000 0.299 151 V C -0.400 175.705 176.094 0.018 0.000 1.034 151 V CA -0.260 62.053 62.300 0.021 0.000 0.863 151 V CB 1.321 33.151 31.823 0.011 0.000 0.999 151 V HN 0.670 nan 8.190 nan 0.000 0.423 152 L N 3.823 125.054 121.223 0.014 0.000 2.322 152 L HA 0.734 5.079 4.340 0.008 0.000 0.269 152 L C -0.218 176.652 176.870 -0.001 0.000 1.012 152 L CA -0.767 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 0.535 nan 8.230 nan 0.000 0.438 153 K N 1.936 122.331 120.400 -0.007 0.000 2.426 153 K HA 0.590 4.915 4.320 0.008 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 2.906 123.430 120.570 -0.076 0.000 2.354 154 I HA 0.235 4.410 4.170 0.008 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 39.450 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 4.703 4.470 0.008 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 1.425 64.635 63.200 0.016 0.000 1.186 155 S HN 0.706 nan 8.310 nan 0.000 0.499 156 E N 0.808 121.015 120.200 0.012 0.000 2.187 156 E HA -0.189 4.166 4.350 0.008 0.000 0.199 156 E C 0.550 177.151 176.600 0.002 0.000 1.004 156 E CA 1.400 57.804 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 -0.756 119.747 120.500 0.004 0.000 2.672 157 R HA 0.146 4.491 4.340 0.008 0.000 0.228 157 R C 0.193 176.497 176.300 0.006 0.000 1.501 157 R CA 0.202 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 -2.464 112.091 114.554 0.002 0.000 3.156 158 T HA 0.245 4.600 4.350 0.008 0.000 0.236 158 T C -1.908 172.794 174.700 0.003 0.000 0.978 158 T CA -0.166 61.935 62.100 0.001 0.000 1.240 158 T CB -0.902 67.963 68.868 -0.005 0.000 0.951 158 T HN 0.131 nan 8.240 nan 0.000 0.420 159 P HA 0.254 nan 4.420 nan 0.000 0.262 159 P C -0.054 177.254 177.300 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 4.971 4.470 0.008 0.000 0.271 160 S C 1.670 176.279 174.600 0.015 0.000 1.305 160 S CA -0.202 58.008 58.200 0.015 0.000 1.022 160 S CB 1.262 64.470 63.200 0.014 0.000 0.940 160 S HN 0.304 nan 8.310 nan 0.000 0.525 161 A N 1.728 124.558 122.820 0.017 0.000 1.915 161 A HA -0.169 4.155 4.320 0.008 0.000 0.220 161 A C 2.028 179.620 177.584 0.012 0.000 1.198 161 A CA 2.048 54.094 52.037 0.015 0.000 0.647 161 A CB -1.172 17.838 19.000 0.016 0.000 0.825 161 A HN 0.979 nan 8.150 nan 0.000 0.456 162 L N -0.405 120.826 121.223 0.013 0.000 1.989 162 L HA -0.089 4.255 4.340 0.008 0.000 0.211 162 L C 2.760 179.638 176.870 0.013 0.000 1.071 162 L CA 2.526 57.373 54.840 0.013 0.000 0.749 162 L CB -1.079 40.989 42.059 0.014 0.000 0.890 162 L HN 0.377 nan 8.230 nan 0.000 0.431 163 A N -0.407 122.420 122.820 0.013 0.000 1.940 163 A HA -0.215 4.109 4.320 0.008 0.000 0.219 163 A C 2.283 179.872 177.584 0.009 0.000 1.176 163 A CA 2.308 54.353 52.037 0.013 0.000 0.631 163 A CB -0.922 18.085 19.000 0.012 0.000 0.814 163 A HN 0.570 nan 8.150 nan 0.000 0.446 164 I N -0.779 119.794 120.570 0.005 0.000 2.233 164 I HA -0.175 4.000 4.170 0.008 0.000 0.243 164 I C 2.501 178.615 176.117 -0.005 0.000 1.093 164 I CA 1.120 62.419 61.300 -0.002 0.000 1.380 164 I CB -0.368 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 1.087 122.310 121.223 0.001 0.000 1.944 165 L HA -0.209 4.136 4.340 0.008 0.000 0.218 165 L C 1.561 178.430 176.870 -0.002 0.000 1.075 165 L CA 1.567 56.408 54.840 0.002 0.000 0.767 165 L CB -0.183 41.881 42.059 0.008 0.000 0.890 165 L HN 0.213 nan 8.230 nan 0.000 0.434 166 E N -0.145 120.058 120.200 0.005 0.000 2.416 166 E HA 0.006 4.360 4.350 0.008 0.000 0.254 166 E C 0.730 177.330 176.600 0.001 0.000 1.241 166 E CA 0.564 56.968 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 -0.299 118.405 118.700 0.006 0.000 2.405 167 N HA -0.338 4.407 4.740 0.008 0.000 0.218 167 N C 1.169 176.650 175.510 -0.048 0.000 0.237 167 N CA 2.340 55.398 53.050 0.012 0.000 4.183 167 N CB -1.750 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 0.926 123.713 122.820 -0.055 0.000 1.908 168 A HA -0.157 4.168 4.320 0.008 0.000 0.218 168 A C 1.965 179.466 177.584 -0.139 0.000 1.181 168 A CA 2.559 54.540 52.037 -0.093 0.000 0.627 168 A CB -0.736 18.224 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 4.632 4.740 0.008 0.000 0.184 169 N C 1.486 176.830 175.510 -0.276 0.000 1.021 169 N CA 1.682 54.636 53.050 -0.160 0.000 0.854 169 N CB -0.243 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 1.039 120.838 119.914 -0.192 0.000 2.295 170 V HA -0.221 3.903 4.120 0.008 0.000 0.246 170 V C 2.357 178.159 176.094 -0.486 0.000 1.049 170 V CA 1.385 63.526 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 4.116 4.340 0.008 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 4.105 4.320 0.008 0.000 0.218 172 A C 2.418 179.691 177.584 -0.519 0.000 1.181 172 A CA 1.515 53.272 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 -1.654 118.499 120.500 -0.579 0.000 2.070 173 R HA -0.180 4.164 4.340 0.008 0.000 0.232 173 R C 2.202 178.341 176.300 -0.267 0.000 1.138 173 R CA 1.912 57.800 56.100 -0.353 0.000 0.936 173 R CB -1.060 29.079 30.300 -0.269 0.000 0.839 173 R HN 0.771 nan 8.270 nan 0.000 0.429 174 Y N 1.248 121.226 120.300 -0.537 0.000 2.081 174 Y HA -0.300 4.252 4.550 0.005 0.000 0.280 174 Y C 2.204 177.957 175.900 -0.244 0.000 1.163 174 Y CA 1.595 59.391 58.100 -0.506 0.000 1.135 174 Y CB -0.735 37.105 38.460 -1.034 0.000 0.970 174 Y HN 0.093 nan 8.280 nan 0.000 0.498 175 A N -0.147 122.248 122.820 -0.708 0.000 1.865 175 A HA -0.257 4.068 4.320 0.008 0.000 0.217 175 A C 2.565 179.948 177.584 -0.335 0.000 1.191 175 A CA 2.407 54.056 52.037 -0.647 0.000 0.623 175 A CB -1.676 17.110 19.000 -0.356 0.000 0.826 175 A HN 0.604 nan 8.150 nan 0.000 0.444 176 S N -0.406 115.171 115.700 -0.205 0.000 2.365 176 S HA -0.177 4.298 4.470 0.008 0.000 0.225 176 S C 1.895 176.452 174.600 -0.072 0.000 1.039 176 S CA 1.725 59.879 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 0.738 121.252 120.570 -0.095 0.000 2.226 177 I HA -0.205 3.970 4.170 0.008 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 4.286 4.460 0.008 0.000 0.277 178 C C 2.889 177.854 174.990 -0.042 0.000 1.241 178 C CA 0.909 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 4.090 4.340 0.008 0.000 0.204 179 Q C 2.202 178.196 176.000 -0.011 0.000 0.981 179 Q CA 1.759 57.553 55.803 -0.014 0.000 0.856 179 Q CB -0.413 28.330 28.738 0.008 0.000 0.902 179 Q HN 0.835 nan 8.270 nan 0.000 0.425 180 Q N -0.146 119.647 119.800 -0.013 0.000 2.515 180 Q HA -0.028 4.317 4.340 0.008 0.000 0.212 180 Q C 0.665 176.663 176.000 -0.004 0.000 0.970 180 Q CA 0.685 56.482 55.803 -0.009 0.000 0.941 180 Q CB 0.135 28.872 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 4.870 4.740 0.008 0.000 0.240 181 N C -0.024 175.499 175.510 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 39.855 38.487 0.025 0.000 1.126 181 N HN 0.479 nan 8.380 nan 0.000 0.516 182 G N 1.500 110.309 108.800 0.015 0.000 2.249 182 G HA2 -0.265 3.700 3.960 0.008 0.000 0.273 182 G HA3 -0.265 3.700 3.960 0.008 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 0.282 120.882 120.570 0.051 0.000 2.447 183 I HA 0.267 4.441 4.170 0.008 0.000 0.287 183 I C 0.558 176.723 176.117 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 40.115 38.000 0.086 0.000 1.245 183 I HN -0.128 nan 8.210 nan 0.000 0.434 184 V N 9.042 129.035 119.914 0.132 0.000 2.529 184 V HA 0.147 4.271 4.120 0.008 0.000 0.292 184 V C -1.944 174.236 176.094 0.144 0.000 1.028 184 V CA -0.883 61.492 62.300 0.125 0.000 1.074 184 V CB 0.574 32.476 31.823 0.131 0.000 0.958 184 V HN 0.553 nan 8.190 nan 0.000 0.481 185 P HA 0.453 nan 4.420 nan 0.000 0.298 185 P C -0.802 176.589 177.300 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 33.015 31.700 -0.431 0.000 1.019 186 I N 3.429 124.199 120.570 0.333 0.000 2.304 186 I HA 0.159 4.334 4.170 0.008 0.000 0.291 186 I C 0.297 176.604 176.117 0.316 0.000 1.018 186 I CA -0.915 60.541 61.300 0.260 0.000 1.260 186 I CB 1.423 39.586 38.000 0.272 0.000 1.390 186 I HN 0.014 nan 8.210 nan 0.000 0.475 187 V N 6.782 126.806 119.914 0.183 0.000 2.372 187 V HA 0.104 4.229 4.120 0.008 0.000 0.261 187 V C 0.450 176.591 176.094 0.078 0.000 1.055 187 V CA -0.298 62.091 62.300 0.149 0.000 0.930 187 V CB 0.766 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 8.452 128.717 120.200 0.109 0.000 2.173 188 E HA 0.324 4.679 4.350 0.008 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 1.506 31.262 29.700 0.093 0.000 1.177 188 E HN 0.459 nan 8.360 nan 0.000 0.430 189 P HA 0.165 nan 4.420 nan 0.000 0.227 189 P C -0.815 176.499 177.300 0.024 0.000 1.815 189 P CA -0.286 62.824 63.100 0.017 0.000 1.134 189 P CB 0.257 31.944 31.700 -0.022 0.000 1.795 190 E N 3.668 123.890 120.200 0.036 0.000 2.217 190 E HA 0.188 4.542 4.350 0.008 0.000 0.279 190 E C -0.421 176.194 176.600 0.026 0.000 1.068 190 E CA -0.516 55.907 56.400 0.037 0.000 0.882 190 E CB 0.397 30.122 29.700 0.042 0.000 1.039 190 E HN 0.404 nan 8.360 nan 0.000 0.418 191 I N 7.054 127.637 120.570 0.022 0.000 2.281 191 I HA 0.106 4.281 4.170 0.008 0.000 0.293 191 I C 0.321 176.442 176.117 0.007 0.000 1.085 191 I CA -0.504 60.800 61.300 0.005 0.000 1.257 191 I CB 0.396 38.392 38.000 -0.006 0.000 1.430 191 I HN 0.486 nan 8.210 nan 0.000 0.489 192 L N 8.337 129.566 121.223 0.009 0.000 2.516 192 L HA -0.017 4.327 4.340 0.008 0.000 0.288 192 L C -1.285 175.589 176.870 0.007 0.000 1.246 192 L CA -0.760 54.089 54.840 0.015 0.000 0.844 192 L CB 0.030 42.107 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 -0.492 176.719 177.300 -0.148 0.000 1.188 193 P CA 0.160 63.137 63.100 -0.204 0.000 0.794 193 P CB 0.167 31.458 31.700 -0.682 0.000 0.937 194 D N 1.107 121.511 120.400 0.006 0.000 2.571 194 D HA 0.291 4.936 4.640 0.008 0.000 0.231 194 D C 1.292 177.687 176.300 0.158 0.000 1.133 194 D CA 1.555 55.624 54.000 0.115 0.000 0.862 194 D CB 0.176 41.049 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 3.961 3.960 0.008 0.000 0.619 195 G HA3 -0.004 3.961 3.960 0.008 0.000 0.619 195 G C -0.628 174.251 174.900 -0.035 0.000 1.337 195 G CA -0.216 44.958 45.100 0.123 0.000 0.993 195 G HN 0.488 nan 8.290 nan 0.000 0.599 196 D N -0.818 119.581 120.400 -0.001 0.000 2.501 196 D HA 0.109 4.753 4.640 0.008 0.000 0.226 196 D C 0.833 177.087 176.300 -0.077 0.000 1.198 196 D CA -0.026 53.936 54.000 -0.064 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 4.807 4.556 0.010 0.000 0.365 197 H C 0.124 175.458 175.328 0.010 0.000 1.142 197 H CA -0.242 55.810 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 1.971 122.431 120.400 0.100 0.000 2.423 198 D HA -0.053 4.592 4.640 0.008 0.000 0.255 198 D C 1.326 177.643 176.300 0.028 0.000 1.174 198 D CA -0.808 53.240 54.000 0.080 0.000 1.008 198 D CB 1.527 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 0.823 121.949 121.223 -0.162 0.000 2.013 199 L HA -0.232 4.113 4.340 0.008 0.000 0.212 199 L C 2.380 179.230 176.870 -0.033 0.000 1.073 199 L CA 2.067 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 0.476 nan 8.230 nan 0.000 0.432 200 K N -0.949 119.478 120.400 0.045 0.000 2.032 200 K HA -0.305 4.020 4.320 0.008 0.000 0.218 200 K C 2.309 178.967 176.600 0.098 0.000 1.054 200 K CA 2.317 58.652 56.287 0.081 0.000 0.941 200 K CB -0.388 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 0.619 121.174 120.500 0.091 0.000 2.091 201 R HA -0.190 4.155 4.340 0.008 0.000 0.238 201 R C 2.531 178.891 176.300 0.099 0.000 1.136 201 R CA 1.904 58.057 56.100 0.089 0.000 0.959 201 R CB -0.645 29.698 30.300 0.071 0.000 0.856 201 R HN 0.429 nan 8.270 nan 0.000 0.437 202 C N 0.615 119.975 119.300 0.099 0.000 2.425 202 C HA -0.087 4.377 4.460 0.008 0.000 0.277 202 C C 2.731 177.754 174.990 0.056 0.000 1.280 202 C CA 1.209 60.259 59.018 0.053 0.000 1.744 202 C CB -0.859 26.940 27.740 0.098 0.000 1.989 202 C HN 0.620 nan 8.230 nan 0.000 0.491 203 Q N -1.364 118.479 119.800 0.072 0.000 2.050 203 Q HA -0.223 4.121 4.340 0.008 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 4.241 4.550 0.009 0.000 0.277 204 Y C 2.128 178.027 175.900 -0.002 0.000 1.159 204 Y CA 2.045 60.149 58.100 0.007 0.000 1.125 204 Y CB -0.495 37.968 38.460 0.005 0.000 0.969 204 Y HN -0.061 nan 8.280 nan 0.000 0.492 205 V N -0.589 119.424 119.914 0.165 0.000 2.332 205 V HA -0.371 3.754 4.120 0.008 0.000 0.248 205 V C 2.297 178.374 176.094 -0.029 0.000 1.055 205 V CA 2.445 64.777 62.300 0.053 0.000 1.038 205 V CB -1.280 30.563 31.823 0.032 0.000 0.651 205 V HN 0.503 nan 8.190 nan 0.000 0.450 206 T N -0.480 114.067 114.554 -0.011 0.000 2.720 206 T HA -0.223 4.132 4.350 0.008 0.000 0.268 206 T C 1.839 176.520 174.700 -0.032 0.000 1.037 206 T CA 1.842 63.937 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 0.468 120.628 120.200 -0.066 0.000 2.051 207 E HA -0.129 4.226 4.350 0.008 0.000 0.192 207 E C 2.466 178.996 176.600 -0.117 0.000 0.991 207 E CA 0.816 57.163 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 0.504 120.786 120.400 -0.195 0.000 2.057 208 K HA -0.089 4.236 4.320 0.008 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 -0.633 31.744 32.500 -0.205 0.000 0.715 208 K HN 0.061 nan 8.250 nan 0.000 0.439 209 V N 2.144 122.025 119.914 -0.055 0.000 2.261 209 V HA -0.229 3.896 4.120 0.008 0.000 0.246 209 V C 2.532 178.611 176.094 -0.025 0.000 1.047 209 V CA 1.518 63.799 62.300 -0.032 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 0.032 121.251 121.223 -0.007 0.000 2.012 210 L HA -0.201 4.144 4.340 0.008 0.000 0.210 210 L C 2.771 179.693 176.870 0.087 0.000 1.073 210 L CA 1.677 56.541 54.840 0.041 0.000 0.748 210 L CB -0.900 41.205 42.059 0.077 0.000 0.891 210 L HN 0.383 nan 8.230 nan 0.000 0.431 211 A N 0.019 122.870 122.820 0.051 0.000 1.948 211 A HA -0.260 4.065 4.320 0.008 0.000 0.220 211 A C 2.487 180.100 177.584 0.047 0.000 1.177 211 A CA 2.106 54.177 52.037 0.056 0.000 0.636 211 A CB -0.688 18.314 19.000 0.003 0.000 0.815 211 A HN 0.462 nan 8.150 nan 0.000 0.449 212 A N -0.816 122.008 122.820 0.008 0.000 1.872 212 A HA 0.093 4.417 4.320 0.008 0.000 0.214 212 A C 2.207 179.771 177.584 -0.033 0.000 1.187 212 A CA 1.496 53.528 52.037 -0.008 0.000 0.614 212 A CB -0.916 18.073 19.000 -0.019 0.000 0.826 212 A HN 0.398 nan 8.150 nan 0.000 0.442 213 V N -1.284 118.584 119.914 -0.077 0.000 2.282 213 V HA -0.327 3.798 4.120 0.008 0.000 0.249 213 V C 2.373 178.299 176.094 -0.280 0.000 1.057 213 V CA 2.210 64.392 62.300 -0.197 0.000 1.032 213 V CB -1.070 30.580 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 4.398 4.550 0.005 0.000 0.293 214 Y C 2.480 178.372 175.900 -0.013 0.000 1.129 214 Y CA 1.709 59.792 58.100 -0.028 0.000 1.201 214 Y CB -0.179 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 0.965 121.421 120.400 0.094 0.000 2.097 215 K HA -0.124 4.200 4.320 0.008 0.000 0.206 215 K C 2.040 178.661 176.600 0.036 0.000 1.049 215 K CA 1.426 57.750 56.287 0.061 0.000 0.933 215 K CB -0.571 31.953 32.500 0.040 0.000 0.717 215 K HN 0.181 nan 8.250 nan 0.000 0.442 216 A N 0.870 123.696 122.820 0.008 0.000 1.858 216 A HA -0.087 4.238 4.320 0.008 0.000 0.216 216 A C 2.260 179.873 177.584 0.048 0.000 1.190 216 A CA 1.636 53.690 52.037 0.027 0.000 0.617 216 A CB -0.809 18.162 19.000 -0.049 0.000 0.827 216 A HN 0.320 nan 8.150 nan 0.000 0.443 217 L N -0.342 120.858 121.223 -0.039 0.000 2.043 217 L HA -0.232 4.113 4.340 0.008 0.000 0.212 217 L C 2.975 179.874 176.870 0.049 0.000 1.075 217 L CA 1.689 56.514 54.840 -0.025 0.000 0.752 217 L CB -0.510 41.508 42.059 -0.068 0.000 0.891 217 L HN 0.562 nan 8.230 nan 0.000 0.432 218 S N -0.092 115.645 115.700 0.062 0.000 2.353 218 S HA -0.231 4.243 4.470 0.008 0.000 0.222 218 S C 1.636 176.230 174.600 -0.009 0.000 1.035 218 S CA 1.878 60.114 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 0.537 120.911 120.400 -0.043 0.000 2.158 219 D HA -0.101 4.543 4.640 0.008 0.000 0.197 219 D C 1.474 177.480 176.300 -0.490 0.000 0.995 219 D CA 1.241 55.128 54.000 -0.190 0.000 0.846 219 D CB -0.560 40.173 40.800 -0.112 0.000 0.941 219 D HN 0.634 nan 8.370 nan 0.000 0.456 220 H N -0.252 118.630 119.070 -0.313 0.000 2.533 220 H HA 0.034 4.590 4.556 0.001 0.000 0.271 220 H C 0.056 175.229 175.328 -0.258 0.000 1.000 220 H CA 0.299 56.146 56.048 -0.335 0.000 1.149 220 H CB 0.130 29.790 29.762 -0.169 0.000 1.375 220 H HN 0.291 nan 8.280 nan 0.000 0.582 221 H N -1.563 117.553 119.070 0.076 0.000 2.862 221 H HA -0.130 4.435 4.556 0.015 0.000 0.290 221 H C 0.103 175.481 175.328 0.083 0.000 1.211 221 H CA 0.376 56.462 56.048 0.064 0.000 1.140 221 H CB -2.394 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 0.999 121.006 119.914 0.156 0.000 2.614 222 V HA -0.042 4.083 4.120 0.008 0.000 0.291 222 V C 0.837 177.037 176.094 0.176 0.000 1.049 222 V CA -0.241 62.132 62.300 0.122 0.000 1.038 222 V CB 0.636 32.481 31.823 0.037 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 4.788 4.550 0.006 0.000 0.354 223 Y C 0.975 176.900 175.900 0.041 0.000 1.063 223 Y CA -0.363 57.759 58.100 0.037 0.000 1.384 223 Y CB 0.036 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 3.623 124.772 121.223 -0.124 0.000 2.013 224 L HA -0.254 4.091 4.340 0.008 0.000 0.212 224 L C 2.137 178.849 176.870 -0.262 0.000 1.073 224 L CA 1.801 56.571 54.840 -0.118 0.000 0.753 224 L CB -0.296 41.740 42.059 -0.037 0.000 0.890 224 L HN 0.627 nan 8.230 nan 0.000 0.432 225 E N 0.318 120.175 120.200 -0.572 0.000 2.515 225 E HA -0.093 4.262 4.350 0.008 0.000 0.201 225 E C 1.239 177.622 176.600 -0.361 0.000 1.071 225 E CA 0.927 57.043 56.400 -0.472 0.000 0.880 225 E CB -0.270 29.136 29.700 -0.491 0.000 0.828 225 E HN 0.476 nan 8.360 nan 0.000 0.540 226 G N 1.297 109.916 108.800 -0.301 0.000 4.144 226 G HA2 0.173 4.138 3.960 0.008 0.000 0.297 226 G HA3 0.173 4.138 3.960 0.008 0.000 0.297 226 G C 0.040 174.970 174.900 0.049 0.000 1.090 226 G CA 0.226 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 -2.338 112.210 114.554 -0.010 0.000 2.804 227 T HA 0.803 5.158 4.350 0.008 0.000 0.290 227 T C -1.005 173.691 174.700 -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 -0.006 nan 8.240 nan 0.000 0.523 228 L N 0.510 121.735 121.223 0.004 0.000 2.434 228 L HA 0.652 4.996 4.340 0.008 0.000 0.260 228 L C -1.655 175.203 176.870 -0.021 0.000 0.983 228 L CA -1.241 53.583 54.840 -0.028 0.000 0.820 228 L CB 2.423 44.451 42.059 -0.052 0.000 1.361 228 L HN 0.667 nan 8.230 nan 0.000 0.410 229 L N 2.889 124.066 121.223 -0.076 0.000 2.296 229 L HA 0.434 4.779 4.340 0.008 0.000 0.286 229 L C -0.384 176.404 176.870 -0.138 0.000 1.023 229 L CA -0.027 54.760 54.840 -0.088 0.000 0.812 229 L CB 1.183 43.181 42.059 -0.101 0.000 1.223 229 L HN 0.523 nan 8.230 nan 0.000 0.421 230 K N 7.598 127.960 120.400 -0.065 0.000 2.533 230 K HA 0.490 4.814 4.320 0.008 0.000 0.207 230 K C -2.701 173.892 176.600 -0.012 0.000 1.052 230 K CA -1.600 54.662 56.287 -0.040 0.000 1.030 230 K CB 0.762 33.287 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 -1.293 176.096 177.300 0.150 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 -0.904 117.888 118.700 0.153 0.000 2.508 232 N HA 0.371 5.116 4.740 0.008 0.000 0.285 232 N C 0.082 175.737 175.510 0.242 0.000 1.144 232 N CA -0.663 52.492 53.050 0.175 0.000 0.978 232 N CB 0.182 38.723 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 4.606 4.480 0.008 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 1.170 33.687 32.600 -0.139 0.000 1.491 233 M HN 0.562 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 4.706 4.120 0.008 0.000 0.276 234 V C -0.141 175.922 176.094 -0.051 0.000 1.040 234 V CA 0.258 62.562 62.300 0.007 0.000 1.008 234 V CB 0.386 32.222 31.823 0.022 0.000 0.990 234 V HN 1.006 nan 8.190 nan 0.000 0.477 235 T N 3.889 118.404 114.554 -0.065 0.000 2.821 235 T HA 0.695 5.050 4.350 0.008 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 70.562 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 0.477 177.569 177.300 -0.346 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 -0.169 108.203 108.800 -0.713 0.000 2.527 237 G HA2 -0.016 3.949 3.960 0.008 0.000 0.248 237 G HA3 -0.016 3.949 3.960 0.008 0.000 0.248 237 G C 0.780 175.502 174.900 -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 1.755 120.749 119.070 -0.126 0.000 2.394 238 H HA -0.189 4.372 4.556 0.009 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 0.148 122.994 122.820 0.043 0.000 2.278 239 A HA 0.083 4.408 4.320 0.008 0.000 0.212 239 A C 1.061 178.634 177.584 -0.018 0.000 1.213 239 A CA -0.156 51.889 52.037 0.014 0.000 0.840 239 A CB -0.476 18.534 19.000 0.017 0.000 0.866 239 A HN 0.387 nan 8.150 nan 0.000 0.489 240 C N 0.837 120.106 119.300 -0.052 0.000 2.585 240 C HA 0.428 4.893 4.460 0.008 0.000 0.406 240 C C -0.543 174.460 174.990 0.023 0.000 1.312 240 C CA -1.242 57.761 59.018 -0.025 0.000 1.924 240 C CB 0.370 28.088 27.740 -0.037 0.000 2.578 240 C HN 0.482 nan 8.230 nan 0.000 0.580 241 P HA 0.035 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 0.850 63.961 63.100 0.018 0.000 0.828 241 P CB -0.097 31.608 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 4.107 4.170 0.008 0.000 0.290 242 I C 0.635 176.750 176.117 -0.004 0.000 1.203 242 I CA 0.349 61.634 61.300 -0.025 0.000 1.433 242 I CB 0.075 38.050 38.000 -0.041 0.000 1.354 242 I HN -0.126 nan 8.210 nan 0.000 0.579 243 K N 5.939 126.251 120.400 -0.146 0.000 2.159 243 K HA 0.552 4.877 4.320 0.008 0.000 0.266 243 K C -1.429 175.042 176.600 -0.215 0.000 0.975 243 K CA -0.465 55.785 56.287 -0.062 0.000 0.865 243 K CB 1.318 33.786 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 4.801 4.550 0.009 0.000 0.347 244 Y C 0.207 176.118 175.900 0.019 0.000 0.987 244 Y CA -1.000 57.107 58.100 0.011 0.000 1.044 244 Y CB 2.017 40.484 38.460 0.012 0.000 1.245 244 Y HN 0.492 nan 8.280 nan 0.000 0.461 245 T N 4.205 118.866 114.554 0.177 0.000 2.907 245 T HA 0.083 4.438 4.350 0.008 0.000 0.298 245 T C -1.790 172.990 174.700 0.134 0.000 1.017 245 T CA -1.273 60.902 62.100 0.125 0.000 1.118 245 T CB 0.884 69.810 68.868 0.096 0.000 0.948 245 T HN 0.457 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 0.842 121.097 120.200 0.091 0.000 2.028 247 E HA -0.152 4.203 4.350 0.008 0.000 0.191 247 E C 2.093 178.738 176.600 0.076 0.000 0.988 247 E CA 1.242 57.685 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 0.121 120.383 120.200 0.103 0.000 2.085 248 E HA -0.177 4.178 4.350 0.008 0.000 0.194 248 E C 2.161 178.813 176.600 0.085 0.000 0.994 248 E CA 0.943 57.419 56.400 0.127 0.000 0.801 248 E CB -0.189 29.649 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 3.928 4.170 0.008 0.000 0.242 249 I C 2.583 178.696 176.117 -0.007 0.000 1.091 249 I CA 0.878 62.176 61.300 -0.004 0.000 1.368 249 I CB -0.312 37.680 38.000 -0.014 0.000 1.058 249 I HN 0.080 nan 8.210 nan 0.000 0.410 250 A N 0.281 123.107 122.820 0.010 0.000 1.933 250 A HA -0.270 4.055 4.320 0.008 0.000 0.218 250 A C 2.256 179.863 177.584 0.039 0.000 1.175 250 A CA 1.801 53.843 52.037 0.007 0.000 0.628 250 A CB -0.562 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 0.278 119.908 119.600 0.050 0.000 2.086 251 M HA -0.061 4.423 4.480 0.008 0.000 0.261 251 M C 2.184 178.522 176.300 0.063 0.000 1.067 251 M CA 1.808 57.145 55.300 0.061 0.000 1.116 251 M CB -0.790 31.849 32.600 0.064 0.000 1.348 251 M HN 0.381 nan 8.290 nan 0.000 0.407 252 A N -1.559 121.292 122.820 0.051 0.000 1.898 252 A HA -0.125 4.200 4.320 0.008 0.000 0.216 252 A C 2.208 179.828 177.584 0.059 0.000 1.181 252 A CA 2.209 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 -0.217 114.367 114.554 0.049 0.000 2.684 253 T HA -0.135 4.220 4.350 0.008 0.000 0.267 253 T C 1.881 176.671 174.700 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 1.407 121.409 119.914 0.148 0.000 2.427 254 V HA -0.160 3.964 4.120 0.008 0.000 0.248 254 V C 2.760 178.961 176.094 0.179 0.000 1.051 254 V CA 1.876 64.298 62.300 0.203 0.000 1.048 254 V CB -1.126 30.804 31.823 0.179 0.000 0.666 254 V HN 0.533 nan 8.190 nan 0.000 0.456 255 T N 0.572 115.202 114.554 0.126 0.000 2.708 255 T HA -0.186 4.169 4.350 0.008 0.000 0.266 255 T C 2.118 176.882 174.700 0.107 0.000 1.037 255 T CA 1.734 63.898 62.100 0.107 0.000 1.146 255 T CB -0.478 68.439 68.868 0.081 0.000 0.865 255 T HN 0.570 nan 8.240 nan 0.000 0.435 256 A N 1.416 124.293 122.820 0.095 0.000 1.873 256 A HA -0.071 4.254 4.320 0.008 0.000 0.218 256 A C 2.351 179.982 177.584 0.078 0.000 1.193 256 A CA 1.480 53.560 52.037 0.072 0.000 0.629 256 A CB -1.055 17.983 19.000 0.065 0.000 0.826 256 A HN 0.476 nan 8.150 nan 0.000 0.447 257 L N -0.273 121.011 121.223 0.101 0.000 2.042 257 L HA -0.213 4.132 4.340 0.008 0.000 0.210 257 L C 2.667 179.651 176.870 0.190 0.000 1.076 257 L CA 1.827 56.695 54.840 0.046 0.000 0.749 257 L CB -0.493 41.573 42.059 0.012 0.000 0.893 257 L HN 0.600 nan 8.230 nan 0.000 0.432 258 R N -0.038 120.658 120.500 0.325 0.000 2.319 258 R HA -0.029 4.316 4.340 0.008 0.000 0.204 258 R C 1.559 177.975 176.300 0.192 0.000 0.954 258 R CA 0.400 56.724 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 4.422 4.340 0.008 0.000 0.223 259 R C 0.878 177.207 176.300 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 -4.325 110.257 114.554 0.045 0.000 3.168 260 T HA 0.169 4.524 4.350 0.008 0.000 0.261 260 T C 0.501 175.127 174.700 -0.123 0.000 0.931 260 T CA -0.208 61.892 62.100 0.001 0.000 0.949 260 T CB 0.160 69.044 68.868 0.027 0.000 1.229 260 T HN -0.193 nan 8.240 nan 0.000 0.504 261 V N 4.594 124.386 119.914 -0.202 0.000 2.455 261 V HA 0.388 4.513 4.120 0.008 0.000 0.273 261 V C -2.432 173.590 176.094 -0.120 0.000 1.045 261 V CA -1.720 60.242 62.300 -0.563 0.000 0.976 261 V CB 0.646 31.870 31.823 -0.998 0.000 0.993 261 V HN 0.280 nan 8.190 nan 0.000 0.475 262 P HA 0.209 nan 4.420 nan 0.000 0.271 262 P C -2.039 175.379 177.300 0.197 0.000 1.218 262 P CA -1.351 61.725 63.100 -0.039 0.000 0.780 262 P CB 0.286 31.900 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 -0.012 0.000 0.813 263 P CB -0.290 31.339 31.700 -0.117 0.000 0.778 264 A N -0.898 121.931 122.820 0.016 0.000 2.070 264 A HA -0.066 4.258 4.320 0.008 0.000 0.220 264 A C 1.051 178.629 177.584 -0.011 0.000 1.159 264 A CA 0.738 52.759 52.037 -0.026 0.000 0.656 264 A CB -1.212 17.747 19.000 -0.069 0.000 0.800 264 A HN 0.048 nan 8.150 nan 0.000 0.453 265 V N 2.363 122.309 119.914 0.053 0.000 2.479 265 V HA 0.034 4.159 4.120 0.008 0.000 0.281 265 V C -0.753 175.403 176.094 0.104 0.000 1.031 265 V CA -0.563 61.762 62.300 0.043 0.000 1.038 265 V CB 0.815 32.631 31.823 -0.013 0.000 0.981 265 V HN 0.394 nan 8.190 nan 0.000 0.478 266 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 32.181 31.700 -0.016 0.000 0.788 267 G N -1.590 107.217 108.800 0.012 0.000 2.703 267 G HA2 0.457 4.421 3.960 0.008 0.000 0.294 267 G HA3 0.457 4.421 3.960 0.008 0.000 0.294 267 G C -1.981 172.822 174.900 -0.161 0.000 1.451 267 G CA -0.362 44.723 45.100 -0.025 0.000 0.869 267 G HN -0.103 nan 8.290 nan 0.000 0.516 268 V N 1.355 121.110 119.914 -0.264 0.000 2.357 268 V HA 0.568 4.692 4.120 0.008 0.000 0.284 268 V C 0.389 176.202 176.094 -0.469 0.000 1.018 268 V CA -0.415 61.605 62.300 -0.468 0.000 0.841 268 V CB 1.355 32.728 31.823 -0.750 0.000 0.991 268 V HN 1.022 nan 8.190 nan 0.000 0.437 269 T N 2.407 116.749 114.554 -0.353 0.000 3.029 269 T HA 0.549 4.904 4.350 0.008 0.000 0.346 269 T C -0.242 174.383 174.700 -0.125 0.000 1.211 269 T CA -0.370 61.595 62.100 -0.225 0.000 1.009 269 T CB -0.511 68.261 68.868 -0.160 0.000 1.084 269 T HN 0.167 nan 8.240 nan 0.000 0.536 270 F N 2.760 122.774 119.950 0.105 0.000 2.626 270 F HA 0.277 4.809 4.527 0.008 0.000 0.354 270 F C 0.839 176.832 175.800 0.322 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 -0.035 121.456 121.223 0.446 0.000 2.295 271 L HA 0.486 4.830 4.340 0.008 0.000 0.285 271 L C 0.830 177.805 176.870 0.175 0.000 1.035 271 L CA -0.452 54.580 54.840 0.319 0.000 0.806 271 L CB 1.262 43.434 42.059 0.188 0.000 1.214 271 L HN 0.612 nan 8.230 nan 0.000 0.426 272 S N 1.711 117.369 115.700 -0.070 0.000 2.419 272 S HA 0.127 4.602 4.470 0.008 0.000 0.233 272 S C 1.348 175.854 174.600 -0.157 0.000 1.016 272 S CA 0.390 58.325 58.200 -0.442 0.000 0.974 272 S CB -1.234 61.544 63.200 -0.703 0.000 0.786 272 S HN 1.689 nan 8.310 nan 0.000 0.492 273 G N 1.517 110.295 108.800 -0.038 0.000 2.622 273 G HA2 -0.230 3.735 3.960 0.008 0.000 0.307 273 G HA3 -0.230 3.735 3.960 0.008 0.000 0.307 273 G C 0.738 175.650 174.900 0.020 0.000 1.226 273 G CA 0.231 45.340 45.100 0.014 0.000 0.997 273 G HN 1.380 nan 8.290 nan 0.000 0.551 274 G N 0.310 109.163 108.800 0.089 0.000 3.189 274 G HA2 0.440 4.405 3.960 0.008 0.000 0.225 274 G HA3 0.440 4.405 3.960 0.008 0.000 0.225 274 G C 0.714 175.640 174.900 0.043 0.000 1.159 274 G CA 0.925 46.088 45.100 0.105 0.000 0.763 274 G HN 0.779 nan 8.290 nan 0.000 0.549 275 Q N 1.014 120.812 119.800 -0.003 0.000 2.454 275 Q HA 0.335 4.679 4.340 0.008 0.000 0.247 275 Q C 0.557 176.513 176.000 -0.073 0.000 1.028 275 Q CA -0.074 55.703 55.803 -0.043 0.000 0.910 275 Q CB 0.888 29.575 28.738 -0.086 0.000 1.276 275 Q HN 0.353 nan 8.270 nan 0.000 0.489 276 S N 0.245 115.907 115.700 -0.064 0.000 2.632 276 S HA 0.079 4.554 4.470 0.008 0.000 0.267 276 S C 0.716 175.280 174.600 -0.061 0.000 1.276 276 S CA -0.703 57.461 58.200 -0.062 0.000 0.998 276 S CB 1.038 64.201 63.200 -0.061 0.000 0.953 276 S HN 0.665 nan 8.310 nan 0.000 0.547 277 E N 0.496 120.673 120.200 -0.037 0.000 2.097 277 E HA -0.199 4.155 4.350 0.008 0.000 0.196 277 E C 1.773 178.380 176.600 0.011 0.000 1.000 277 E CA 1.494 57.886 56.400 -0.012 0.000 0.804 277 E CB -0.052 29.655 29.700 0.013 0.000 0.740 277 E HN 0.608 nan 8.360 nan 0.000 0.454 278 E N 0.551 120.754 120.200 0.005 0.000 2.051 278 E HA -0.159 4.196 4.350 0.008 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 0.046 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 0.623 120.790 120.200 -0.056 0.000 2.114 279 E HA -0.247 4.108 4.350 0.008 0.000 0.199 279 E C 1.907 178.540 176.600 0.056 0.000 1.008 279 E CA 1.387 57.768 56.400 -0.030 0.000 0.810 279 E CB -0.016 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 4.154 4.320 0.008 0.000 0.216 280 A C 2.377 180.077 177.584 0.194 0.000 1.186 280 A CA 1.878 53.921 52.037 0.009 0.000 0.620 280 A CB -0.627 18.207 19.000 -0.277 0.000 0.822 280 A HN 0.297 nan 8.150 nan 0.000 0.443 281 S N -0.569 115.238 115.700 0.179 0.000 2.356 281 S HA -0.125 4.350 4.470 0.008 0.000 0.223 281 S C 1.661 176.366 174.600 0.175 0.000 1.032 281 S CA 1.563 59.812 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 2.280 122.274 119.950 0.074 0.000 2.075 282 F HA -0.093 4.439 4.527 0.007 0.000 0.297 282 F C 2.201 178.046 175.800 0.075 0.000 1.113 282 F CA 0.945 59.019 58.000 0.124 0.000 1.218 282 F CB -1.109 37.953 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 4.533 4.740 0.008 0.000 0.191 283 N C 1.784 177.316 175.510 0.035 0.000 1.031 283 N CA 1.040 54.150 53.050 0.099 0.000 0.852 283 N CB -0.323 38.187 38.487 0.038 0.000 1.018 283 N HN 0.087 nan 8.380 nan 0.000 0.423 284 L N 1.740 123.004 121.223 0.069 0.000 2.012 284 L HA -0.152 4.193 4.340 0.008 0.000 0.210 284 L C 1.777 178.683 176.870 0.060 0.000 1.073 284 L CA 1.727 56.601 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 -0.338 118.400 118.700 0.064 0.000 2.043 285 N HA -0.197 4.548 4.740 0.008 0.000 0.193 285 N C 1.866 177.403 175.510 0.046 0.000 1.037 285 N CA 1.901 54.986 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 0.504 nan 8.380 nan 0.000 0.422 286 A N 0.648 123.493 122.820 0.043 0.000 1.892 286 A HA -0.179 4.145 4.320 0.008 0.000 0.218 286 A C 2.324 179.932 177.584 0.039 0.000 1.188 286 A CA 1.546 53.607 52.037 0.040 0.000 0.631 286 A CB -0.999 18.035 19.000 0.057 0.000 0.822 286 A HN 0.438 nan 8.150 nan 0.000 0.447 287 I N -0.063 120.523 120.570 0.026 0.000 2.127 287 I HA -0.281 3.893 4.170 0.008 0.000 0.241 287 I C 1.795 177.964 176.117 0.086 0.000 1.075 287 I CA 1.428 62.749 61.300 0.035 0.000 1.334 287 I CB -0.455 37.525 38.000 -0.033 0.000 1.040 287 I HN 0.346 nan 8.210 nan 0.000 0.405 288 N N 0.774 119.529 118.700 0.092 0.000 2.609 288 N HA -0.080 4.664 4.740 0.008 0.000 0.190 288 N C 1.342 176.893 175.510 0.068 0.000 1.157 288 N CA 0.756 53.865 53.050 0.099 0.000 0.918 288 N CB 0.026 38.573 38.487 0.101 0.000 0.978 288 N HN 0.376 nan 8.380 nan 0.000 0.448 289 R N -0.781 119.752 120.500 0.054 0.000 2.476 289 R HA 0.176 4.521 4.340 0.008 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 30.676 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 0.145 4.609 4.460 0.008 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 28.666 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 0.095 177.408 177.300 0.022 0.000 1.150 291 P CA 1.042 64.157 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 0.205 121.447 121.223 0.032 0.000 2.514 292 L HA 0.070 4.415 4.340 0.008 0.000 0.280 292 L C -1.993 174.884 176.870 0.013 0.000 1.223 292 L CA -1.719 53.137 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 -1.242 175.988 177.300 -0.116 0.000 1.227 293 P CA -0.323 62.737 63.100 -0.067 0.000 0.781 293 P CB 0.738 32.386 31.700 -0.087 0.000 0.906 294 R N 3.673 124.069 120.500 -0.172 0.000 2.473 294 R HA 0.327 4.672 4.340 0.008 0.000 0.303 294 R C -1.967 173.987 176.300 -0.578 0.000 1.002 294 R CA -1.301 54.590 56.100 -0.349 0.000 0.884 294 R CB 0.565 30.842 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 -1.007 175.974 177.300 -0.531 0.000 1.184 295 P CA 0.442 63.085 63.100 -0.761 0.000 0.760 295 P CB 0.138 31.321 31.700 -0.861 0.000 0.884 296 W N -1.594 119.684 121.300 -0.036 0.000 2.975 296 W HA 0.773 5.438 4.660 0.007 0.000 0.342 296 W C -0.846 175.654 176.519 -0.032 0.000 1.168 296 W CA -2.580 54.737 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 2.061 125.031 122.820 0.251 0.000 2.498 297 A HA 0.531 4.855 4.320 0.008 0.000 0.239 297 A C -0.591 177.097 177.584 0.173 0.000 1.068 297 A CA -0.148 51.976 52.037 0.146 0.000 0.766 297 A CB 0.003 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 3.661 124.995 121.223 0.185 0.000 2.495 298 L HA 0.281 4.626 4.340 0.008 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 -1.549 113.073 114.554 0.113 0.000 2.765 299 T HA 0.621 4.976 4.350 0.008 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 1.120 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 -0.972 118.900 119.950 -0.130 0.000 2.579 300 F HA 0.828 5.360 4.527 0.008 0.000 0.324 300 F C -0.089 175.611 175.800 -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 -1.175 0.000 1.245 300 F HN 0.532 nan 8.300 nan 0.000 0.477 301 S N 1.888 117.674 115.700 0.144 0.000 2.317 301 S HA 0.390 4.864 4.470 0.008 0.000 0.144 301 S C -1.488 173.408 174.600 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 62.763 63.200 0.126 0.000 1.330 301 S HN 0.670 nan 8.310 nan 0.000 0.395 302 Y N 0.825 121.344 120.300 0.365 0.000 2.301 302 Y HA 0.471 5.025 4.550 0.007 0.000 0.325 302 Y C 1.531 177.538 175.900 0.179 0.000 1.203 302 Y CA -0.670 57.586 58.100 0.260 0.000 1.255 302 Y CB 1.589 40.195 38.460 0.244 0.000 1.232 302 Y HN 0.594 nan 8.280 nan 0.000 0.501 303 G N 1.802 110.751 108.800 0.249 0.000 2.687 303 G HA2 -0.021 3.943 3.960 0.008 0.000 0.222 303 G HA3 -0.021 3.943 3.960 0.008 0.000 0.222 303 G C 1.242 176.198 174.900 0.095 0.000 1.445 303 G CA -0.162 45.021 45.100 0.138 0.000 0.836 303 G HN 0.591 nan 8.290 nan 0.000 0.598 304 R N 0.367 120.894 120.500 0.045 0.000 2.073 304 R HA 0.105 4.450 4.340 0.008 0.000 0.229 304 R C 2.659 178.977 176.300 0.030 0.000 1.120 304 R CA 1.232 57.346 56.100 0.022 0.000 0.967 304 R CB -0.332 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 0.358 123.173 122.820 -0.008 0.000 2.234 305 A HA -0.113 4.212 4.320 0.008 0.000 0.216 305 A C 1.777 179.434 177.584 0.122 0.000 1.167 305 A CA 1.049 53.074 52.037 -0.020 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 -1.930 119.401 121.223 0.181 0.000 2.609 306 L HA 0.049 4.394 4.340 0.008 0.000 0.230 306 L C 2.016 179.026 176.870 0.232 0.000 1.064 306 L CA 0.766 55.752 54.840 0.244 0.000 0.873 306 L CB 0.129 42.394 42.059 0.343 0.000 1.139 306 L HN 0.660 nan 8.230 nan 0.000 0.490 307 Q N -1.201 118.678 119.800 0.132 0.000 2.139 307 Q HA 0.326 4.671 4.340 0.008 0.000 0.219 307 Q C 1.353 177.412 176.000 0.098 0.000 0.805 307 Q CA 0.429 56.297 55.803 0.109 0.000 1.024 307 Q CB 0.657 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 2.363 125.224 122.820 0.069 0.000 1.828 308 A HA -0.238 4.086 4.320 0.008 0.000 0.215 308 A C 2.398 180.012 177.584 0.049 0.000 1.203 308 A CA 2.312 54.371 52.037 0.037 0.000 0.614 308 A CB -0.969 18.041 19.000 0.017 0.000 0.844 308 A HN 0.541 nan 8.150 nan 0.000 0.445 309 S N 0.323 116.060 115.700 0.061 0.000 2.382 309 S HA -0.013 4.462 4.470 0.008 0.000 0.228 309 S C 2.093 176.752 174.600 0.099 0.000 1.027 309 S CA 1.523 59.763 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 0.984 nan 8.310 nan 0.000 0.469 310 A N 2.031 124.929 122.820 0.130 0.000 1.883 310 A HA 0.013 4.337 4.320 0.008 0.000 0.217 310 A C 2.251 179.960 177.584 0.209 0.000 1.186 310 A CA 1.711 53.850 52.037 0.170 0.000 0.624 310 A CB -0.981 18.129 19.000 0.183 0.000 0.822 310 A HN 0.496 nan 8.150 nan 0.000 0.444 311 L N 0.437 121.766 121.223 0.176 0.000 2.083 311 L HA -0.129 4.216 4.340 0.008 0.000 0.209 311 L C 2.031 178.975 176.870 0.124 0.000 1.083 311 L CA 2.068 56.976 54.840 0.113 0.000 0.752 311 L CB -0.873 41.125 42.059 -0.102 0.000 0.899 311 L HN 0.442 nan 8.230 nan 0.000 0.433 312 N N -0.460 118.285 118.700 0.076 0.000 2.223 312 N HA -0.130 4.614 4.740 0.008 0.000 0.185 312 N C 1.669 177.219 175.510 0.065 0.000 1.016 312 N CA 1.277 54.354 53.050 0.045 0.000 0.863 312 N CB 0.166 38.669 38.487 0.027 0.000 0.983 312 N HN 0.499 nan 8.380 nan 0.000 0.429 313 A N -0.003 122.885 122.820 0.114 0.000 1.854 313 A HA -0.119 4.206 4.320 0.008 0.000 0.214 313 A C 2.095 179.780 177.584 0.169 0.000 1.192 313 A CA 1.115 53.224 52.037 0.119 0.000 0.611 313 A CB -1.342 17.736 19.000 0.131 0.000 0.832 313 A HN 0.518 nan 8.150 nan 0.000 0.442 314 W N 0.335 121.653 121.300 0.029 0.000 2.301 314 W HA -0.291 4.374 4.660 0.008 0.000 0.325 314 W C 1.386 177.907 176.519 0.003 0.000 1.250 314 W CA 2.746 60.111 57.345 0.033 0.000 1.261 314 W CB -0.416 29.088 29.460 0.073 0.000 1.157 314 W HN 0.460 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 4.117 4.340 0.008 0.000 0.304 315 R C 1.137 176.978 176.300 -0.767 0.000 1.203 315 R CA 1.355 57.251 56.100 -0.339 0.000 0.835 315 R CB -1.562 28.625 30.300 -0.187 0.000 1.253 315 R HN 0.941 nan 8.270 nan 0.000 0.516 316 G N -1.863 105.845 108.800 -1.819 0.000 2.234 316 G HA2 -0.334 3.631 3.960 0.008 0.000 0.260 316 G HA3 -0.334 3.631 3.960 0.008 0.000 0.260 316 G C -0.209 174.056 174.900 -1.058 0.000 0.987 316 G CA 0.455 44.401 45.100 -1.923 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 4.715 4.340 0.008 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 1.161 29.804 28.738 -0.159 0.000 1.196 317 Q HN 0.551 nan 8.270 nan 0.000 0.402 318 R N 2.567 123.106 120.500 0.065 0.000 2.152 318 R HA -0.146 4.199 4.340 0.008 0.000 0.232 318 R C 0.443 176.830 176.300 0.146 0.000 1.117 318 R CA 1.613 57.813 56.100 0.167 0.000 0.981 318 R CB 0.400 30.771 30.300 0.119 0.000 0.870 318 R HN 0.627 nan 8.270 nan 0.000 0.451 319 D N -0.242 120.213 120.400 0.091 0.000 2.137 319 D HA -0.145 4.500 4.640 0.008 0.000 0.202 319 D C 0.950 177.313 176.300 0.105 0.000 0.970 319 D CA 0.995 55.043 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 1.293 120.062 118.700 0.116 0.000 2.573 320 N HA -0.006 4.739 4.740 0.008 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 0.023 38.577 38.487 0.112 0.000 0.966 320 N HN 0.140 nan 8.380 nan 0.000 0.448 321 A N 1.540 124.534 122.820 0.289 0.000 1.869 321 A HA -0.197 4.128 4.320 0.008 0.000 0.218 321 A C 2.432 180.095 177.584 0.131 0.000 1.203 321 A CA 2.129 54.311 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 -1.050 107.815 108.800 0.107 0.000 2.442 322 G HA2 -0.004 3.961 3.960 0.008 0.000 0.219 322 G HA3 -0.004 3.961 3.960 0.008 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 0.921 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 0.291 4.615 4.320 0.008 0.000 0.216 323 A C 2.845 180.495 177.584 0.109 0.000 1.181 323 A CA 2.224 54.316 52.037 0.091 0.000 0.620 323 A CB -0.863 18.191 19.000 0.090 0.000 0.819 323 A HN 0.790 nan 8.150 nan 0.000 0.442 324 A N -0.743 122.164 122.820 0.144 0.000 1.865 324 A HA -0.144 4.180 4.320 0.008 0.000 0.217 324 A C 2.303 179.963 177.584 0.127 0.000 1.191 324 A CA 2.469 54.602 52.037 0.160 0.000 0.623 324 A CB -1.496 17.630 19.000 0.211 0.000 0.826 324 A HN 0.439 nan 8.150 nan 0.000 0.444 325 T N -0.041 114.569 114.554 0.093 0.000 2.759 325 T HA -0.133 4.221 4.350 0.008 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 0.929 121.182 120.200 0.088 0.000 2.047 326 E HA -0.087 4.268 4.350 0.008 0.000 0.191 326 E C 2.346 178.979 176.600 0.054 0.000 0.987 326 E CA 0.915 57.346 56.400 0.052 0.000 0.799 326 E CB -0.327 29.401 29.700 0.047 0.000 0.752 326 E HN 0.392 nan 8.360 nan 0.000 0.449 327 E N 0.298 120.553 120.200 0.091 0.000 2.130 327 E HA -0.171 4.184 4.350 0.008 0.000 0.196 327 E C 1.721 178.396 176.600 0.124 0.000 0.998 327 E CA 0.685 57.142 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 0.687 120.638 119.950 0.002 0.000 2.039 328 F HA -0.084 4.447 4.527 0.008 0.000 0.294 328 F C 1.930 177.723 175.800 -0.012 0.000 1.130 328 F CA 1.384 59.376 58.000 -0.013 0.000 1.189 328 F CB -0.761 38.210 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 3.798 4.170 0.008 0.000 0.249 329 I C 2.588 178.523 176.117 -0.303 0.000 1.102 329 I CA 1.806 62.791 61.300 -0.524 0.000 1.365 329 I CB -0.710 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 4.141 4.320 0.008 0.000 0.210 330 K C 2.405 178.937 176.600 -0.114 0.000 1.047 330 K CA 1.369 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 0.120 120.561 120.500 -0.097 0.000 2.096 331 R HA -0.114 4.230 4.340 0.008 0.000 0.235 331 R C 2.344 178.516 176.300 -0.212 0.000 1.127 331 R CA 1.244 57.278 56.100 -0.109 0.000 0.968 331 R CB -0.697 29.600 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 4.118 4.320 0.008 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 -0.107 4.248 4.350 0.008 0.000 0.190 333 E C 2.107 178.626 176.600 -0.135 0.000 0.982 333 E CA 1.177 57.501 56.400 -0.127 0.000 0.800 333 E CB -0.292 29.352 29.700 -0.093 0.000 0.756 333 E HN 0.467 nan 8.360 nan 0.000 0.449 334 V N 1.777 121.580 119.914 -0.185 0.000 2.332 334 V HA -0.260 3.865 4.120 0.008 0.000 0.248 334 V C 1.581 177.417 176.094 -0.432 0.000 1.055 334 V CA 1.994 64.114 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 0.249 nan 8.190 nan 0.000 0.450 335 N N 1.007 119.426 118.700 -0.468 0.000 2.309 335 N HA -0.063 4.682 4.740 0.008 0.000 0.182 335 N C 1.807 177.118 175.510 -0.332 0.000 1.018 335 N CA 1.530 54.213 53.050 -0.612 0.000 0.876 335 N CB -0.626 37.127 38.487 -1.223 0.000 0.972 335 N HN 0.673 nan 8.380 nan 0.000 0.434 336 G N 0.874 109.586 108.800 -0.147 0.000 2.443 336 G HA2 -0.113 3.851 3.960 0.008 0.000 0.219 336 G HA3 -0.113 3.851 3.960 0.008 0.000 0.219 336 G C 1.688 176.618 174.900 0.051 0.000 1.131 336 G CA 0.201 45.359 45.100 0.097 0.000 0.775 336 G HN 0.205 nan 8.290 nan 0.000 0.547 337 L N 0.229 121.445 121.223 -0.012 0.000 2.102 337 L HA 0.117 4.462 4.340 0.008 0.000 0.202 337 L C 3.326 180.227 176.870 0.052 0.000 1.076 337 L CA 0.798 55.662 54.840 0.040 0.000 0.761 337 L CB -0.361 41.756 42.059 0.098 0.000 0.921 337 L HN 0.266 nan 8.230 nan 0.000 0.444 338 A N 0.271 123.077 122.820 -0.023 0.000 2.024 338 A HA -0.157 4.168 4.320 0.008 0.000 0.220 338 A C 2.288 179.910 177.584 0.064 0.000 1.164 338 A CA 1.555 53.595 52.037 0.005 0.000 0.643 338 A CB -0.580 18.349 19.000 -0.117 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 4.371 4.320 0.008 0.000 0.209 339 A C 1.521 179.170 177.584 0.108 0.000 1.171 339 A CA 1.117 53.245 52.037 0.151 0.000 0.768 339 A CB -0.266 18.867 19.000 0.221 0.000 0.790 339 A HN 0.679 nan 8.150 nan 0.000 0.478 340 Q N -2.264 117.586 119.800 0.084 0.000 2.103 340 Q HA 0.299 4.644 4.340 0.008 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 0.066 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 2.960 111.800 108.800 0.067 0.000 2.175 341 G HA2 -0.361 3.604 3.960 0.008 0.000 0.265 341 G HA3 -0.361 3.604 3.960 0.008 0.000 0.265 341 G C 0.374 175.300 174.900 0.044 0.000 0.979 341 G CA 1.042 46.174 45.100 0.054 0.000 0.663 341 G HN 0.410 nan 8.290 nan 0.000 0.533 342 K N -0.896 119.537 120.400 0.056 0.000 3.000 342 K HA 0.574 4.899 4.320 0.008 0.000 0.239 342 K C -0.468 176.182 176.600 0.084 0.000 1.269 342 K CA -0.979 55.333 56.287 0.042 0.000 1.220 342 K CB 0.491 33.010 32.500 0.032 0.000 1.645 342 K HN 0.340 nan 8.250 nan 0.000 0.423 343 Y N 1.099 121.353 120.300 -0.077 0.000 2.338 343 Y HA 0.316 4.871 4.550 0.008 0.000 0.333 343 Y C -0.877 174.932 175.900 -0.150 0.000 0.968 343 Y CA -1.001 57.037 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 -0.739 0.000 2.725 344 E HA 0.000 4.355 4.350 0.008 0.000 0.291 344 E CA 0.000 55.994 56.400 -0.677 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