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_L 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 1.025 116.812 115.700 0.146 0.000 2.488 4 S HA 0.390 4.860 4.470 -0.000 0.000 0.310 4 S C -1.066 173.399 174.600 -0.226 0.000 1.093 4 S CA -0.626 57.544 58.200 -0.050 0.000 1.129 4 S CB -0.068 63.089 63.200 -0.072 0.000 0.989 4 S HN 0.286 nan 8.310 nan 0.000 0.479 5 Y N 1.598 121.836 120.300 -0.104 0.000 2.944 5 Y HA 0.392 4.942 4.550 -0.000 0.000 0.335 5 Y C -2.208 173.633 175.900 -0.098 0.000 1.075 5 Y CA -2.537 55.516 58.100 -0.077 0.000 1.240 5 Y CB -0.268 38.159 38.460 -0.056 0.000 1.167 5 Y HN 0.523 nan 8.280 nan 0.000 0.555 6 P HA -0.195 nan 4.420 nan 0.000 0.238 6 P C 0.679 177.968 177.300 -0.018 0.000 1.066 6 P CA 0.780 63.858 63.100 -0.036 0.000 0.836 6 P CB 0.472 32.145 31.700 -0.044 0.000 0.743 7 A N 3.922 126.725 122.820 -0.029 0.000 1.930 7 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 7 A C 0.829 178.392 177.584 -0.035 0.000 1.175 7 A CA 1.134 53.165 52.037 -0.010 0.000 0.627 7 A CB -0.165 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 -0.389 120.788 121.223 -0.077 0.000 2.370 8 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 8 L C 0.367 177.164 176.870 -0.122 0.000 1.002 8 L CA -0.768 54.000 54.840 -0.120 0.000 0.818 8 L CB 2.243 44.169 42.059 -0.222 0.000 1.325 8 L HN 0.285 nan 8.230 nan 0.000 0.418 9 S N 0.843 116.481 115.700 -0.103 0.000 2.634 9 S HA 0.428 4.898 4.470 -0.000 0.000 0.261 9 S C 1.082 175.617 174.600 -0.109 0.000 1.271 9 S CA 0.026 58.176 58.200 -0.084 0.000 0.985 9 S CB 1.547 64.712 63.200 -0.058 0.000 0.968 9 S HN 0.720 nan 8.310 nan 0.000 0.568 10 A N 0.895 123.668 122.820 -0.079 0.000 1.902 10 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 10 A C 2.179 179.723 177.584 -0.068 0.000 1.181 10 A CA 1.411 53.404 52.037 -0.072 0.000 0.623 10 A CB -1.011 17.965 19.000 -0.041 0.000 0.818 10 A HN 0.920 nan 8.150 nan 0.000 0.443 11 E N 0.210 120.378 120.200 -0.053 0.000 2.058 11 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 11 E C 2.147 178.716 176.600 -0.052 0.000 0.997 11 E CA 1.567 57.943 56.400 -0.040 0.000 0.801 11 E CB -0.540 29.142 29.700 -0.030 0.000 0.746 11 E HN 0.805 nan 8.360 nan 0.000 0.450 12 Q N 1.064 120.819 119.800 -0.075 0.000 2.061 12 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 12 Q C 2.221 178.139 176.000 -0.137 0.000 0.984 12 Q CA 1.334 57.084 55.803 -0.089 0.000 0.846 12 Q CB -0.203 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 -0.254 0.000 2.063 13 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 13 K C 2.079 178.645 176.600 -0.057 0.000 1.048 13 K CA 1.266 57.280 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 1.929 122.315 120.400 -0.022 0.000 1.978 14 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 14 K C 1.944 178.572 176.600 0.047 0.000 1.049 14 K CA 2.049 58.358 56.287 0.037 0.000 0.939 14 K CB -0.427 32.080 32.500 0.012 0.000 0.721 14 K HN 0.201 nan 8.250 nan 0.000 0.441 15 E N -0.023 120.189 120.200 0.021 0.000 2.114 15 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 15 E C 2.031 178.663 176.600 0.054 0.000 1.008 15 E CA 1.770 58.187 56.400 0.029 0.000 0.810 15 E CB -0.214 29.495 29.700 0.014 0.000 0.739 15 E HN 0.367 nan 8.360 nan 0.000 0.456 16 L N 0.207 121.475 121.223 0.075 0.000 1.994 16 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 16 L C 2.869 179.821 176.870 0.136 0.000 1.071 16 L CA 1.326 56.238 54.840 0.121 0.000 0.745 16 L CB -0.651 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 -0.279 115.538 115.700 0.194 0.000 2.365 17 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 17 S C 1.644 176.279 174.600 0.059 0.000 1.039 17 S CA 1.854 60.132 58.200 0.129 0.000 1.033 17 S CB -0.295 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 1.378 121.811 120.400 0.054 0.000 2.088 18 D HA -0.088 4.551 4.640 -0.000 0.000 0.191 18 D C 1.999 178.307 176.300 0.013 0.000 0.992 18 D CA 1.533 55.549 54.000 0.027 0.000 0.831 18 D CB -0.693 40.123 40.800 0.026 0.000 0.973 18 D HN 0.462 nan 8.370 nan 0.000 0.447 19 I N 1.401 121.985 120.570 0.024 0.000 2.145 19 I HA -0.348 3.822 4.170 -0.000 0.000 0.244 19 I C 2.527 178.626 176.117 -0.030 0.000 1.075 19 I CA 1.385 62.693 61.300 0.013 0.000 1.332 19 I CB -0.375 37.655 38.000 0.050 0.000 1.033 19 I HN -0.053 nan 8.210 nan 0.000 0.410 20 A N 1.088 123.898 122.820 -0.018 0.000 1.865 20 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 20 A C 2.295 179.833 177.584 -0.078 0.000 1.191 20 A CA 1.617 53.620 52.037 -0.057 0.000 0.623 20 A CB -0.969 18.016 19.000 -0.025 0.000 0.826 20 A HN 0.406 nan 8.150 nan 0.000 0.444 21 L N -1.113 120.084 121.223 -0.045 0.000 2.083 21 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 21 L C 2.861 179.696 176.870 -0.058 0.000 1.083 21 L CA 1.447 56.261 54.840 -0.044 0.000 0.752 21 L CB -0.488 41.559 42.059 -0.021 0.000 0.899 21 L HN 0.363 nan 8.230 nan 0.000 0.433 22 R N 0.130 120.596 120.500 -0.057 0.000 2.081 22 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 22 R C 2.289 178.529 176.300 -0.100 0.000 1.131 22 R CA 1.429 57.493 56.100 -0.060 0.000 0.960 22 R CB -0.440 29.834 30.300 -0.043 0.000 0.856 22 R HN 0.328 nan 8.270 nan 0.000 0.436 23 I N 0.707 121.183 120.570 -0.156 0.000 2.179 23 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 23 I C 1.936 177.923 176.117 -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 37.504 38.000 -0.415 0.000 1.051 23 I HN 0.071 nan 8.210 nan 0.000 0.409 24 V N -0.837 118.972 119.914 -0.174 0.000 3.499 24 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 24 V C 1.060 177.098 176.094 -0.095 0.000 1.319 24 V CA -0.574 61.636 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 0.220 nan 8.190 nan 0.000 0.426 25 A N 1.411 124.182 122.820 -0.082 0.000 2.586 25 A HA 0.355 4.675 4.320 -0.000 0.000 0.231 25 A C -1.741 175.820 177.584 -0.038 0.000 1.055 25 A CA -0.548 51.459 52.037 -0.049 0.000 0.756 25 A CB -0.777 18.197 19.000 -0.042 0.000 0.988 25 A HN 0.485 nan 8.150 nan 0.000 0.509 26 P HA 0.053 nan 4.420 nan 0.000 0.261 26 P C 1.106 178.410 177.300 0.007 0.000 1.158 26 P CA 2.234 65.334 63.100 0.000 0.000 0.758 26 P CB 0.212 31.914 31.700 0.003 0.000 0.763 27 G N 1.714 110.530 108.800 0.027 0.000 2.186 27 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 27 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 27 G C 0.027 174.963 174.900 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 -0.223 120.178 120.400 0.002 0.000 2.203 28 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 28 K C 0.609 177.046 176.600 -0.272 0.000 0.944 28 K CA -0.079 56.173 56.287 -0.058 0.000 0.829 28 K CB 1.943 34.396 32.500 -0.079 0.000 1.125 28 K HN 0.305 nan 8.250 nan 0.000 0.430 29 G N 1.478 109.951 108.800 -0.545 0.000 3.086 29 G HA2 0.656 4.616 3.960 -0.000 0.000 0.282 29 G HA3 0.656 4.616 3.960 -0.000 0.000 0.282 29 G C -1.202 173.175 174.900 -0.872 0.000 1.343 29 G CA -0.752 43.419 45.100 -1.548 0.000 0.895 29 G HN 0.454 nan 8.290 nan 0.000 0.557 30 I N 0.321 120.394 120.570 -0.828 0.000 2.433 30 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 30 I C -0.970 175.205 176.117 0.097 0.000 1.001 30 I CA -0.755 60.422 61.300 -0.205 0.000 1.119 30 I CB 2.152 40.081 38.000 -0.119 0.000 1.289 30 I HN 0.275 nan 8.210 nan 0.000 0.438 31 L N 6.918 128.253 121.223 0.187 0.000 2.260 31 L HA 0.606 4.945 4.340 -0.000 0.000 0.289 31 L C 0.087 177.049 176.870 0.153 0.000 1.057 31 L CA -0.026 54.956 54.840 0.236 0.000 0.811 31 L CB 0.965 43.161 42.059 0.230 0.000 1.184 31 L HN 0.667 nan 8.230 nan 0.000 0.429 32 A N 5.052 127.967 122.820 0.158 0.000 2.621 32 A HA 0.693 5.013 4.320 -0.000 0.000 0.329 32 A C 0.555 178.162 177.584 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 2.816 125.621 122.820 -0.024 0.000 2.827 33 A HA 0.352 4.671 4.320 -0.000 0.000 0.300 33 A C 0.491 178.066 177.584 -0.015 0.000 1.237 33 A CA 0.092 52.073 52.037 -0.092 0.000 0.964 33 A CB -0.174 18.686 19.000 -0.233 0.000 1.143 33 A HN 0.717 nan 8.150 nan 0.000 0.554 34 D N -0.312 120.120 120.400 0.053 0.000 2.538 34 D HA 0.064 4.704 4.640 -0.000 0.000 0.234 34 D C -0.547 175.816 176.300 0.106 0.000 1.191 34 D CA -0.165 53.929 54.000 0.157 0.000 0.828 34 D CB -0.083 40.806 40.800 0.147 0.000 0.981 34 D HN 0.307 nan 8.370 nan 0.000 0.490 35 E N 1.149 121.331 120.200 -0.029 0.000 2.406 35 E HA 0.090 4.440 4.350 -0.000 0.000 0.258 35 E C 0.420 176.725 176.600 -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 0.263 nan 8.360 nan 0.000 0.462 36 S N 1.753 117.180 115.700 -0.456 0.000 2.566 36 S HA -0.076 4.394 4.470 -0.000 0.000 0.280 36 S C 1.268 175.475 174.600 -0.655 0.000 1.343 36 S CA -0.442 57.317 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 2.906 122.427 119.914 -0.656 0.000 2.688 37 V HA -0.054 4.066 4.120 -0.000 0.000 0.256 37 V C 1.902 177.903 176.094 -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 30.388 31.823 -0.069 0.000 0.688 37 V HN 1.049 nan 8.190 nan 0.000 0.480 38 G N -0.024 108.694 108.800 -0.136 0.000 2.454 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 38 G C 1.798 176.644 174.900 -0.090 0.000 1.217 38 G CA 1.093 46.144 45.100 -0.082 0.000 0.799 38 G HN 0.737 nan 8.290 nan 0.000 0.538 39 S N 0.156 115.792 115.700 -0.107 0.000 2.419 39 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 39 S C 2.245 176.785 174.600 -0.100 0.000 1.016 39 S CA 1.684 59.830 58.200 -0.091 0.000 0.974 39 S CB -0.274 62.873 63.200 -0.087 0.000 0.786 39 S HN 0.167 nan 8.310 nan 0.000 0.492 40 M N 2.333 121.853 119.600 -0.133 0.000 2.296 40 M HA 0.235 4.715 4.480 -0.000 0.000 0.265 40 M C 2.146 178.397 176.300 -0.082 0.000 1.064 40 M CA 0.983 56.213 55.300 -0.117 0.000 1.109 40 M CB -0.951 31.562 32.600 -0.144 0.000 1.396 40 M HN 0.422 nan 8.290 nan 0.000 0.430 41 A N -0.156 122.621 122.820 -0.072 0.000 1.877 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 41 A C 2.173 179.725 177.584 -0.053 0.000 1.186 41 A CA 1.772 53.779 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 -0.556 119.810 120.400 -0.057 0.000 2.026 42 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 42 K C 2.316 178.878 176.600 -0.064 0.000 1.048 42 K CA 1.493 57.747 56.287 -0.055 0.000 0.929 42 K CB -0.229 32.240 32.500 -0.051 0.000 0.713 42 K HN 0.403 nan 8.250 nan 0.000 0.439 43 R N 0.755 121.209 120.500 -0.076 0.000 2.081 43 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 43 R C 2.435 178.672 176.300 -0.104 0.000 1.131 43 R CA 1.041 57.084 56.100 -0.094 0.000 0.960 43 R CB -0.382 29.849 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 4.175 4.340 -0.000 0.000 0.208 44 L C 2.775 179.602 176.870 -0.071 0.000 1.085 44 L CA 1.443 56.239 54.840 -0.073 0.000 0.755 44 L CB -0.596 41.445 42.059 -0.031 0.000 0.904 44 L HN 0.310 nan 8.230 nan 0.000 0.435 45 S N -0.272 115.391 115.700 -0.062 0.000 2.383 45 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 45 S C 1.817 176.379 174.600 -0.064 0.000 1.030 45 S CA 1.253 59.418 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 0.889 120.649 119.800 -0.066 0.000 2.297 46 Q HA 0.032 4.371 4.340 -0.000 0.000 0.208 46 Q C 1.788 177.745 176.000 -0.071 0.000 0.981 46 Q CA 1.429 57.194 55.803 -0.064 0.000 0.876 46 Q CB -0.538 28.163 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 4.634 4.170 -0.000 0.000 0.330 47 I C 0.751 176.787 176.117 -0.135 0.000 1.546 47 I CA -0.039 61.197 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 1.822 110.557 108.800 -0.108 0.000 2.552 48 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 48 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 48 G C 0.140 174.972 174.900 -0.113 0.000 1.174 48 G CA 0.119 45.154 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 4.021 4.120 -0.000 0.000 0.510 49 V C 0.620 176.681 176.094 -0.054 0.000 0.682 49 V CA 1.669 63.893 62.300 -0.126 0.000 2.016 49 V CB -0.720 31.011 31.823 -0.153 0.000 2.410 49 V HN 1.152 nan 8.190 nan 0.000 0.511 50 E N 3.151 123.332 120.200 -0.033 0.000 2.392 50 E HA 0.164 4.514 4.350 -0.000 0.000 0.264 50 E C 0.600 177.208 176.600 0.014 0.000 1.024 50 E CA -0.132 56.262 56.400 -0.010 0.000 0.903 50 E CB 0.295 29.993 29.700 -0.002 0.000 0.963 50 E HN 0.664 nan 8.360 nan 0.000 0.432 51 N N 2.029 120.735 118.700 0.010 0.000 3.050 51 N HA 0.048 4.788 4.740 -0.000 0.000 0.289 51 N C -1.189 174.343 175.510 0.036 0.000 1.209 51 N CA 0.086 53.149 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 0.215 nan 8.380 nan 0.000 0.529 52 T N 0.335 114.924 114.554 0.058 0.000 2.912 52 T HA 0.176 4.526 4.350 -0.000 0.000 0.280 52 T C 1.251 176.004 174.700 0.088 0.000 0.989 52 T CA -0.568 61.573 62.100 0.067 0.000 0.995 52 T CB 1.330 70.241 68.868 0.072 0.000 1.077 52 T HN 0.330 nan 8.240 nan 0.000 0.531 53 E N 0.187 120.444 120.200 0.093 0.000 2.107 53 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 53 E C 2.019 178.697 176.600 0.130 0.000 0.982 53 E CA 0.549 57.020 56.400 0.118 0.000 0.809 53 E CB 0.156 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 0.949 121.219 120.200 0.117 0.000 2.031 54 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 54 E C 1.795 178.494 176.600 0.164 0.000 0.994 54 E CA 0.777 57.254 56.400 0.128 0.000 0.800 54 E CB -0.179 29.585 29.700 0.106 0.000 0.752 54 E HN 0.187 nan 8.360 nan 0.000 0.447 55 N N 0.793 119.595 118.700 0.171 0.000 2.205 55 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 55 N C 1.849 177.516 175.510 0.262 0.000 1.015 55 N CA 0.804 54.008 53.050 0.256 0.000 0.862 55 N CB -0.234 38.383 38.487 0.216 0.000 0.986 55 N HN 0.179 nan 8.380 nan 0.000 0.429 56 R N 0.544 121.151 120.500 0.177 0.000 2.062 56 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 56 R C 2.271 178.640 176.300 0.116 0.000 1.128 56 R CA 0.573 56.758 56.100 0.142 0.000 0.960 56 R CB -0.200 30.170 30.300 0.118 0.000 0.855 56 R HN 0.191 nan 8.270 nan 0.000 0.432 57 R N 1.231 121.835 120.500 0.174 0.000 2.091 57 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 57 R C 2.251 178.659 176.300 0.179 0.000 1.136 57 R CA 1.405 57.660 56.100 0.259 0.000 0.959 57 R CB -0.337 30.111 30.300 0.248 0.000 0.856 57 R HN 0.177 nan 8.270 nan 0.000 0.437 58 L N -0.450 120.851 121.223 0.130 0.000 1.989 58 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 58 L C 2.554 179.263 176.870 -0.268 0.000 1.071 58 L CA 1.692 56.571 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 1.049 120.994 120.300 -0.591 0.000 2.145 59 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 59 Y C 2.762 178.175 175.900 -0.812 0.000 1.145 59 Y CA 1.358 58.813 58.100 -1.076 0.000 1.148 59 Y CB -0.232 37.684 38.460 -0.908 0.000 0.981 59 Y HN 0.009 nan 8.280 nan 0.000 0.507 60 R N 0.499 120.461 120.500 -0.896 0.000 2.127 60 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 60 R C 2.239 177.607 176.300 -1.554 0.000 1.134 60 R CA 1.616 56.903 56.100 -1.355 0.000 0.975 60 R CB -0.984 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 4.240 4.340 -0.000 0.000 0.202 61 Q C 1.993 177.705 176.000 -0.481 0.000 0.978 61 Q CA 1.406 56.931 55.803 -0.463 0.000 0.844 61 Q CB 0.125 28.885 28.738 0.037 0.000 0.898 61 Q HN 0.099 nan 8.270 nan 0.000 0.426 62 V N 1.201 120.749 119.914 -0.610 0.000 2.380 62 V HA -0.311 3.808 4.120 -0.000 0.000 0.251 62 V C 2.260 178.056 176.094 -0.497 0.000 1.063 62 V CA 1.678 63.673 62.300 -0.508 0.000 1.055 62 V CB -0.540 30.890 31.823 -0.655 0.000 0.657 62 V HN 0.395 nan 8.190 nan 0.000 0.455 63 L N -1.609 119.092 121.223 -0.870 0.000 2.049 63 L HA -0.036 4.304 4.340 -0.000 0.000 0.203 63 L C 2.385 179.021 176.870 -0.389 0.000 1.074 63 L CA 1.271 55.583 54.840 -0.879 0.000 0.749 63 L CB -0.671 40.535 42.059 -1.423 0.000 0.907 63 L HN 0.244 nan 8.230 nan 0.000 0.439 64 F N 0.607 120.299 119.950 -0.431 0.000 2.546 64 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 64 F C 2.620 178.380 175.800 -0.066 0.000 1.120 64 F CA 0.670 58.522 58.000 -0.247 0.000 1.456 64 F CB -1.340 37.426 39.000 -0.390 0.000 1.088 64 F HN 0.151 nan 8.300 nan 0.000 0.572 65 S N -0.736 115.012 115.700 0.080 0.000 2.631 65 S HA 0.450 4.920 4.470 -0.000 0.000 0.217 65 S C 1.038 175.699 174.600 0.102 0.000 0.958 65 S CA -0.090 58.169 58.200 0.099 0.000 0.920 65 S CB -0.778 62.457 63.200 0.058 0.000 0.776 65 S HN 0.168 nan 8.310 nan 0.000 0.517 66 A N 2.689 125.595 122.820 0.145 0.000 2.520 66 A HA 0.377 4.697 4.320 -0.000 0.000 0.235 66 A C 0.570 178.210 177.584 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 0.441 120.874 120.400 0.054 0.000 2.398 67 D HA 0.150 4.789 4.640 -0.000 0.000 0.264 67 D C 0.175 176.493 176.300 0.030 0.000 1.263 67 D CA -0.123 53.902 54.000 0.041 0.000 1.037 67 D CB 0.156 40.972 40.800 0.028 0.000 1.101 67 D HN 0.363 nan 8.370 nan 0.000 0.551 68 D N -1.706 118.708 120.400 0.024 0.000 2.309 68 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 68 D C 1.803 178.105 176.300 0.005 0.000 0.968 68 D CA 0.642 54.653 54.000 0.018 0.000 0.882 68 D CB -0.216 40.595 40.800 0.017 0.000 0.918 68 D HN 0.508 nan 8.370 nan 0.000 0.503 69 R N 0.037 120.532 120.500 -0.008 0.000 2.316 69 R HA 0.057 4.397 4.340 -0.000 0.000 0.202 69 R C 1.690 177.967 176.300 -0.039 0.000 1.029 69 R CA 0.267 56.354 56.100 -0.021 0.000 1.018 69 R CB -0.382 29.901 30.300 -0.029 0.000 0.888 69 R HN 0.035 nan 8.270 nan 0.000 0.471 70 V N 1.443 121.334 119.914 -0.038 0.000 3.129 70 V HA -0.074 4.046 4.120 -0.000 0.000 0.259 70 V C 1.686 177.779 176.094 -0.001 0.000 1.116 70 V CA 1.307 63.576 62.300 -0.051 0.000 1.127 70 V CB -0.179 31.627 31.823 -0.029 0.000 0.742 70 V HN 0.313 nan 8.190 nan 0.000 0.474 71 K N 0.659 121.064 120.400 0.009 0.000 2.148 71 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 71 K C 2.029 178.635 176.600 0.010 0.000 1.050 71 K CA 1.660 57.957 56.287 0.016 0.000 0.942 71 K CB -0.100 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 0.182 120.585 120.400 0.005 0.000 2.228 72 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 72 K C 1.861 178.471 176.600 0.017 0.000 1.051 72 K CA 1.363 57.654 56.287 0.007 0.000 0.960 72 K CB -0.005 32.497 32.500 0.004 0.000 0.743 72 K HN 0.259 nan 8.250 nan 0.000 0.458 73 C N -0.190 119.126 119.300 0.026 0.000 3.228 73 C HA 0.522 4.982 4.460 -0.000 0.000 0.290 73 C C 0.356 175.417 174.990 0.117 0.000 1.301 73 C CA -1.009 58.055 59.018 0.076 0.000 1.703 73 C CB -0.247 27.532 27.740 0.064 0.000 2.141 73 C HN 0.215 nan 8.230 nan 0.000 0.656 74 I N 2.859 123.468 120.570 0.065 0.000 2.390 74 I HA 0.372 4.542 4.170 -0.000 0.000 0.283 74 I C 1.309 177.427 176.117 0.002 0.000 1.016 74 I CA 0.018 61.356 61.300 0.063 0.000 1.151 74 I CB 0.685 38.759 38.000 0.123 0.000 1.293 74 I HN 0.354 nan 8.210 nan 0.000 0.458 75 G N 4.616 113.371 108.800 -0.075 0.000 2.539 75 G HA2 0.315 4.275 3.960 -0.000 0.000 0.215 75 G HA3 0.315 4.275 3.960 -0.000 0.000 0.215 75 G C 0.616 175.467 174.900 -0.082 0.000 1.141 75 G CA 0.415 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 -1.539 107.223 108.800 -0.063 0.000 2.698 76 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 76 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 76 G C -2.079 172.935 174.900 0.190 0.000 1.437 76 G CA -0.403 44.727 45.100 0.049 0.000 0.852 76 G HN 0.375 nan 8.290 nan 0.000 0.499 77 V N 1.191 121.308 119.914 0.338 0.000 2.531 77 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 77 V C -0.190 176.058 176.094 0.258 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 5.065 125.735 120.570 0.166 0.000 2.312 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 78 I C -0.522 175.603 176.117 0.013 0.000 1.031 78 I CA 0.039 61.387 61.300 0.080 0.000 1.293 78 I CB 0.565 38.641 38.000 0.125 0.000 1.403 78 I HN 0.397 nan 8.210 nan 0.000 0.484 79 F N 5.838 125.727 119.950 -0.103 0.000 2.377 79 F HA 0.356 4.883 4.527 -0.000 0.000 0.328 79 F C 0.064 175.873 175.800 0.014 0.000 1.094 79 F CA -0.488 57.491 58.000 -0.036 0.000 1.093 79 F CB 0.949 39.856 39.000 -0.155 0.000 1.214 79 F HN 0.255 nan 8.300 nan 0.000 0.518 80 F N 1.650 121.692 119.950 0.153 0.000 2.404 80 F HA 0.258 4.785 4.527 -0.000 0.000 0.339 80 F C 1.417 177.316 175.800 0.165 0.000 1.105 80 F CA -0.634 57.436 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 -0.784 0.000 2.280 81 H HA -0.309 4.247 4.556 -0.000 0.000 0.284 81 H C 2.189 177.455 175.328 -0.104 0.000 1.108 81 H CA 2.887 58.662 56.048 -0.456 0.000 1.163 81 H CB -0.284 29.183 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 4.064 4.350 -0.000 0.000 0.209 82 E C 2.142 178.905 176.600 0.271 0.000 1.036 82 E CA 2.502 59.035 56.400 0.221 0.000 0.849 82 E CB -0.409 29.602 29.700 0.518 0.000 0.767 82 E HN 0.650 nan 8.360 nan 0.000 0.461 83 T N 1.535 116.325 114.554 0.392 0.000 2.737 83 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 83 T C 1.764 176.717 174.700 0.423 0.000 1.040 83 T CA 1.309 63.700 62.100 0.486 0.000 1.142 83 T CB -0.366 68.825 68.868 0.538 0.000 0.861 83 T HN 0.192 nan 8.240 nan 0.000 0.456 84 L N 0.152 121.437 121.223 0.103 0.000 2.447 84 L HA -0.046 4.294 4.340 -0.000 0.000 0.225 84 L C 0.781 177.213 176.870 -0.730 0.000 1.148 84 L CA 1.525 56.067 54.840 -0.496 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 -1.849 118.403 120.300 -0.082 0.000 2.641 85 Y HA 0.343 4.892 4.550 -0.000 0.000 0.248 85 Y C 0.741 176.612 175.900 -0.048 0.000 1.170 85 Y CA -0.706 57.340 58.100 -0.089 0.000 1.201 85 Y CB 0.054 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 0.894 120.750 119.800 0.093 0.000 2.212 86 Q HA 0.480 4.820 4.340 -0.000 0.000 0.238 86 Q C -0.582 175.132 176.000 -0.476 0.000 0.955 86 Q CA -0.625 55.147 55.803 -0.051 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 0.762 120.797 120.400 -0.607 0.000 2.395 87 K HA 0.224 4.544 4.320 -0.000 0.000 0.247 87 K C -1.089 175.050 176.600 -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 -0.281 119.816 120.400 -0.506 0.000 2.414 88 D HA -0.003 4.637 4.640 -0.000 0.000 0.251 88 D C 0.259 176.536 176.300 -0.037 0.000 1.252 88 D CA -0.157 53.788 54.000 -0.092 0.000 0.999 88 D CB 0.395 41.285 40.800 0.151 0.000 1.093 88 D HN 0.364 nan 8.370 nan 0.000 0.515 89 D N -0.917 119.509 120.400 0.042 0.000 2.309 89 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 89 D C 0.647 176.959 176.300 0.020 0.000 0.968 89 D CA 0.676 54.697 54.000 0.034 0.000 0.882 89 D CB -0.188 40.647 40.800 0.058 0.000 0.918 89 D HN 0.371 nan 8.370 nan 0.000 0.503 90 N N -0.046 118.665 118.700 0.018 0.000 2.336 90 N HA 0.076 4.816 4.740 -0.000 0.000 0.189 90 N C 1.275 176.782 175.510 -0.005 0.000 1.113 90 N CA 0.639 53.697 53.050 0.014 0.000 0.858 90 N CB 1.080 39.583 38.487 0.026 0.000 0.970 90 N HN 0.190 nan 8.380 nan 0.000 0.471 91 G N 0.428 109.211 108.800 -0.029 0.000 2.143 91 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 91 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 91 G C -0.170 174.695 174.900 -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 1.383 121.262 119.914 -0.059 0.000 2.383 92 V HA 0.400 4.520 4.120 -0.000 0.000 0.275 92 V C -1.634 174.401 176.094 -0.099 0.000 1.036 92 V CA -1.790 60.481 62.300 -0.047 0.000 0.889 92 V CB 1.601 33.427 31.823 0.004 0.000 0.985 92 V HN 0.089 nan 8.190 nan 0.000 0.459 93 P HA 0.046 nan 4.420 nan 0.000 0.260 93 P C 0.719 178.006 177.300 -0.022 0.000 1.185 93 P CA 0.494 63.519 63.100 -0.126 0.000 0.763 93 P CB 0.171 31.811 31.700 -0.099 0.000 0.776 94 F N 1.842 121.800 119.950 0.013 0.000 2.154 94 F HA -0.270 4.256 4.527 -0.000 0.000 0.301 94 F C 2.246 177.981 175.800 -0.109 0.000 1.087 94 F CA 0.719 58.739 58.000 0.034 0.000 1.274 94 F CB -0.432 38.700 39.000 0.221 0.000 1.009 94 F HN 0.126 nan 8.300 nan 0.000 0.485 95 V N 0.018 119.896 119.914 -0.060 0.000 2.295 95 V HA -0.327 3.792 4.120 -0.000 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 0.650 121.102 120.500 -0.080 0.000 2.094 96 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 96 R C 2.348 178.646 176.300 -0.002 0.000 1.137 96 R CA 2.687 58.763 56.100 -0.040 0.000 0.943 96 R CB -1.367 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 0.920 115.497 114.554 0.039 0.000 2.580 97 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 97 T C 1.830 176.556 174.700 0.044 0.000 1.063 97 T CA 1.959 64.099 62.100 0.066 0.000 1.170 97 T CB -0.390 68.561 68.868 0.139 0.000 0.863 97 T HN 0.115 nan 8.240 nan 0.000 0.418 98 I N 1.432 122.014 120.570 0.021 0.000 2.194 98 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 98 I C 2.690 178.821 176.117 0.023 0.000 1.093 98 I CA 1.477 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 0.328 nan 8.210 nan 0.000 0.413 99 Q N -0.156 119.644 119.800 -0.000 0.000 2.084 99 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 99 Q C 1.809 177.814 176.000 0.008 0.000 0.978 99 Q CA 1.646 57.447 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 0.679 121.085 120.400 0.011 0.000 2.178 100 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 100 D C 1.104 177.417 176.300 0.022 0.000 0.980 100 D CA 1.133 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 -0.337 120.081 120.400 0.029 0.000 2.525 101 K HA 0.141 4.460 4.320 -0.000 0.000 0.192 101 K C 1.103 177.719 176.600 0.027 0.000 1.029 101 K CA 0.447 56.753 56.287 0.032 0.000 1.029 101 K CB 0.413 32.940 32.500 0.045 0.000 0.814 101 K HN 0.131 nan 8.250 nan 0.000 0.503 102 G N 1.866 110.679 108.800 0.023 0.000 2.148 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 102 G C 0.193 175.107 174.900 0.023 0.000 0.981 102 G CA -0.034 45.078 45.100 0.019 0.000 0.670 102 G HN 0.259 nan 8.290 nan 0.000 0.528 103 I N 0.683 121.274 120.570 0.036 0.000 2.581 103 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 103 I C 1.104 177.264 176.117 0.071 0.000 1.047 103 I CA -0.972 60.357 61.300 0.049 0.000 1.374 103 I CB 1.360 39.400 38.000 0.067 0.000 1.423 103 I HN -0.116 nan 8.210 nan 0.000 0.549 104 V N 6.202 126.170 119.914 0.090 0.000 2.649 104 V HA 0.178 4.298 4.120 -0.000 0.000 0.292 104 V C 0.249 176.546 176.094 0.340 0.000 1.055 104 V CA -0.589 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 0.262 0.000 2.472 105 V HA 0.856 4.975 4.120 -0.000 0.000 0.290 105 V C 0.644 176.658 176.094 -0.133 0.000 1.037 105 V CA 0.075 62.454 62.300 0.132 0.000 0.908 105 V CB 1.327 33.066 31.823 -0.141 0.000 0.985 105 V HN 1.077 nan 8.190 nan 0.000 0.454 106 G N 3.609 112.123 108.800 -0.477 0.000 2.672 106 G HA2 0.806 4.766 3.960 -0.000 0.000 0.292 106 G HA3 0.806 4.766 3.960 -0.000 0.000 0.292 106 G C -1.715 172.866 174.900 -0.532 0.000 1.375 106 G CA -0.654 43.735 45.100 -1.184 0.000 0.890 106 G HN 0.567 nan 8.290 nan 0.000 0.476 107 I N -1.139 119.142 120.570 -0.481 0.000 2.647 107 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 107 I C -0.108 175.901 176.117 -0.180 0.000 1.078 107 I CA -1.659 59.440 61.300 -0.336 0.000 1.048 107 I CB 2.125 39.725 38.000 -0.666 0.000 1.239 107 I HN 0.497 nan 8.210 nan 0.000 0.421 108 K N 3.200 123.551 120.400 -0.083 0.000 2.322 108 K HA 0.437 4.757 4.320 -0.000 0.000 0.283 108 K C 0.480 177.070 176.600 -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 -0.019 119.914 119.914 0.031 0.000 3.612 109 V HA 0.077 4.197 4.120 -0.000 0.000 0.268 109 V C 0.167 176.228 176.094 -0.055 0.000 1.365 109 V CA 0.215 62.582 62.300 0.112 0.000 1.044 109 V CB -0.564 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 1.247 121.428 120.400 -0.364 0.000 2.400 110 D HA 0.075 4.714 4.640 -0.000 0.000 0.238 110 D C 0.254 176.250 176.300 -0.506 0.000 1.157 110 D CA 0.041 53.456 54.000 -0.976 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 1.527 121.641 120.400 -0.476 0.000 2.981 111 K HA 0.410 4.730 4.320 -0.000 0.000 0.213 111 K C 0.244 176.723 176.600 -0.203 0.000 1.154 111 K CA -0.240 55.910 56.287 -0.229 0.000 1.111 111 K CB 0.356 32.776 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 3.731 3.960 -0.000 0.000 0.686 112 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.686 112 G C -0.771 174.028 174.900 -0.168 0.000 1.343 112 G CA -0.751 44.244 45.100 -0.175 0.000 0.826 112 G HN 0.115 nan 8.290 nan 0.000 0.582 113 V N 0.866 120.715 119.914 -0.109 0.000 2.785 113 V HA 0.770 4.890 4.120 -0.000 0.000 0.300 113 V C 0.918 176.990 176.094 -0.037 0.000 1.062 113 V CA 0.509 62.768 62.300 -0.067 0.000 1.029 113 V CB 1.428 33.223 31.823 -0.046 0.000 1.024 113 V HN 2.096 nan 8.190 nan 0.000 0.477 114 V N 3.270 123.176 119.914 -0.014 0.000 3.114 114 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 114 V C -2.962 173.137 176.094 0.007 0.000 1.168 114 V CA -2.669 59.629 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 -0.742 176.566 177.300 0.014 0.000 1.216 115 P CA 0.064 63.170 63.100 0.010 0.000 0.771 115 P CB 0.365 32.070 31.700 0.007 0.000 0.864 116 L N 2.584 123.815 121.223 0.015 0.000 2.272 116 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 116 L C 0.680 177.558 176.870 0.013 0.000 1.045 116 L CA -0.935 53.915 54.840 0.016 0.000 0.842 116 L CB 0.673 42.742 42.059 0.017 0.000 1.224 116 L HN 0.426 nan 8.230 nan 0.000 0.430 117 A N 2.538 125.366 122.820 0.013 0.000 2.565 117 A HA 0.390 4.710 4.320 -0.000 0.000 0.237 117 A C 1.307 178.897 177.584 0.011 0.000 1.053 117 A CA 0.900 52.944 52.037 0.011 0.000 0.755 117 A CB 0.007 19.014 19.000 0.011 0.000 0.980 117 A HN 1.138 nan 8.150 nan 0.000 0.506 118 G N 1.364 110.170 108.800 0.010 0.000 2.176 118 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.253 118 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.253 118 G C 0.491 175.397 174.900 0.010 0.000 0.979 118 G CA 1.148 46.254 45.100 0.010 0.000 0.641 118 G HN 2.214 nan 8.290 nan 0.000 0.530 119 T N -2.571 111.989 114.554 0.010 0.000 2.938 119 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 119 T C -0.383 174.323 174.700 0.010 0.000 1.028 119 T CA 0.115 62.221 62.100 0.011 0.000 1.005 119 T CB 2.271 71.146 68.868 0.012 0.000 1.157 119 T HN 0.011 nan 8.240 nan 0.000 0.550 120 D N 0.310 120.716 120.400 0.010 0.000 2.619 120 D HA 0.303 4.943 4.640 -0.000 0.000 0.224 120 D C 1.452 177.759 176.300 0.010 0.000 1.133 120 D CA 0.587 54.593 54.000 0.010 0.000 1.017 120 D CB -1.056 39.750 40.800 0.010 0.000 1.077 120 D HN 1.111 nan 8.370 nan 0.000 0.503 121 G N 2.494 111.300 108.800 0.010 0.000 2.249 121 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 121 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 121 G C 0.205 175.111 174.900 0.010 0.000 1.036 121 G CA 0.323 45.428 45.100 0.010 0.000 0.824 121 G HN 0.536 nan 8.290 nan 0.000 0.504 122 E N -0.340 119.867 120.200 0.011 0.000 2.280 122 E HA 0.691 5.041 4.350 -0.000 0.000 0.261 122 E C 0.794 177.402 176.600 0.013 0.000 1.088 122 E CA 0.021 56.428 56.400 0.012 0.000 0.915 122 E CB 1.168 30.875 29.700 0.012 0.000 1.141 122 E HN 0.455 nan 8.360 nan 0.000 0.433 123 T N -2.333 112.230 114.554 0.015 0.000 2.669 123 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 123 T C -0.219 174.498 174.700 0.028 0.000 1.019 123 T CA -0.723 61.388 62.100 0.017 0.000 1.039 123 T CB 1.896 70.770 68.868 0.011 0.000 1.374 123 T HN 0.450 nan 8.240 nan 0.000 0.523 124 T N -1.008 113.568 114.554 0.036 0.000 2.731 124 T HA 0.649 4.999 4.350 -0.000 0.000 0.300 124 T C -1.572 173.170 174.700 0.070 0.000 1.283 124 T CA -0.455 61.684 62.100 0.065 0.000 1.005 124 T CB 1.548 70.456 68.868 0.067 0.000 1.420 124 T HN 0.910 nan 8.240 nan 0.000 0.503 125 T N 2.099 116.741 114.554 0.146 0.000 2.887 125 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 125 T C -0.851 173.958 174.700 0.181 0.000 1.021 125 T CA -0.772 61.382 62.100 0.090 0.000 1.000 125 T CB 1.587 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 0.477 120.262 119.800 -0.024 0.000 2.297 126 Q HA 0.797 5.137 4.340 -0.000 0.000 0.269 126 Q C 0.419 176.337 176.000 -0.136 0.000 1.051 126 Q CA -1.129 54.706 55.803 0.054 0.000 0.869 126 Q CB 1.790 30.539 28.738 0.019 0.000 1.346 126 Q HN 0.864 nan 8.270 nan 0.000 0.457 127 G N -0.116 108.755 108.800 0.119 0.000 3.254 127 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 127 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 127 G C 0.574 175.696 174.900 0.370 0.000 0.964 127 G CA -0.029 45.120 45.100 0.082 0.000 0.823 127 G HN 0.498 nan 8.290 nan 0.000 0.579 128 L N 1.120 122.626 121.223 0.471 0.000 2.131 128 L HA 0.086 4.425 4.340 -0.000 0.000 0.210 128 L C 0.511 177.479 176.870 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 0.175 0.000 0.903 128 L HN 0.105 nan 8.230 nan 0.000 0.435 129 D N 0.907 121.383 120.400 0.126 0.000 2.434 129 D HA 0.176 4.816 4.640 -0.000 0.000 0.252 129 D C 1.261 177.597 176.300 0.059 0.000 1.185 129 D CA 1.183 55.227 54.000 0.073 0.000 0.886 129 D CB 0.857 41.687 40.800 0.050 0.000 1.148 129 D HN 0.310 nan 8.370 nan 0.000 0.483 130 G N 2.187 111.012 108.800 0.042 0.000 2.196 130 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.268 130 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.268 130 G C 1.096 176.014 174.900 0.030 0.000 0.975 130 G CA 0.587 45.699 45.100 0.021 0.000 0.648 130 G HN 0.521 nan 8.290 nan 0.000 0.538 131 L N 1.251 122.521 121.223 0.079 0.000 2.081 131 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 131 L C 2.730 179.643 176.870 0.073 0.000 1.080 131 L CA 3.165 58.076 54.840 0.117 0.000 0.754 131 L CB -0.781 41.402 42.059 0.206 0.000 0.893 131 L HN 0.370 nan 8.230 nan 0.000 0.433 132 S N -0.995 114.733 115.700 0.047 0.000 2.356 132 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 132 S C 1.834 176.433 174.600 -0.001 0.000 1.032 132 S CA 1.467 59.682 58.200 0.025 0.000 1.005 132 S CB -0.209 63.001 63.200 0.017 0.000 0.867 132 S HN 0.594 nan 8.310 nan 0.000 0.449 133 E N 1.068 121.257 120.200 -0.019 0.000 2.077 133 E HA -0.063 4.286 4.350 -0.000 0.000 0.193 133 E C 2.313 178.854 176.600 -0.099 0.000 0.989 133 E CA 1.127 57.498 56.400 -0.048 0.000 0.800 133 E CB -0.225 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 -0.268 120.155 120.500 -0.128 0.000 2.081 134 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 134 R C 2.445 178.550 176.300 -0.326 0.000 1.131 134 R CA 1.421 57.335 56.100 -0.311 0.000 0.960 134 R CB -0.727 29.428 30.300 -0.240 0.000 0.856 134 R HN 0.240 nan 8.270 nan 0.000 0.436 135 C N 0.262 119.534 119.300 -0.048 0.000 2.432 135 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 135 C C 2.989 178.002 174.990 0.039 0.000 1.249 135 C CA 0.811 59.880 59.018 0.086 0.000 1.725 135 C CB -1.031 26.772 27.740 0.104 0.000 2.028 135 C HN 0.623 nan 8.230 nan 0.000 0.477 136 A N -0.449 122.368 122.820 -0.005 0.000 1.927 136 A HA -0.276 4.043 4.320 -0.000 0.000 0.220 136 A C 2.166 179.743 177.584 -0.011 0.000 1.185 136 A CA 1.987 54.022 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 -1.090 118.668 119.800 -0.070 0.000 2.016 137 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 137 Q C 1.977 178.003 176.000 0.044 0.000 0.978 137 Q CA 1.814 57.578 55.803 -0.064 0.000 0.833 137 Q CB -0.526 28.106 28.738 -0.177 0.000 0.895 137 Q HN 0.881 nan 8.270 nan 0.000 0.427 138 Y N 0.572 120.902 120.300 0.050 0.000 2.165 138 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 138 Y C 2.531 178.410 175.900 -0.034 0.000 1.155 138 Y CA 1.127 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 4.120 4.320 -0.000 0.000 0.208 139 K C 1.877 178.500 176.600 0.039 0.000 1.048 139 K CA 1.627 57.956 56.287 0.070 0.000 0.929 139 K CB -0.269 32.265 32.500 0.056 0.000 0.713 139 K HN 0.019 nan 8.250 nan 0.000 0.439 140 K N -0.116 120.308 120.400 0.041 0.000 2.360 140 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 140 K C 0.181 176.793 176.600 0.020 0.000 1.046 140 K CA 1.543 57.845 56.287 0.025 0.000 0.940 140 K CB 0.066 32.580 32.500 0.023 0.000 0.748 140 K HN 0.232 nan 8.250 nan 0.000 0.465 141 D N -1.322 119.094 120.400 0.027 0.000 2.368 141 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 141 D C 0.702 176.930 176.300 -0.120 0.000 1.112 141 D CA 0.625 54.609 54.000 -0.027 0.000 0.834 141 D CB 1.153 41.958 40.800 0.007 0.000 0.953 141 D HN 0.392 nan 8.370 nan 0.000 0.505 142 G N 0.333 109.082 108.800 -0.085 0.000 2.184 142 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.206 142 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.206 142 G C 0.500 175.327 174.900 -0.122 0.000 0.995 142 G CA -0.051 44.980 45.100 -0.114 0.000 0.651 142 G HN 0.545 nan 8.290 nan 0.000 0.511 143 A N 0.075 122.827 122.820 -0.114 0.000 2.327 143 A HA 0.670 4.990 4.320 -0.000 0.000 0.283 143 A C 0.665 178.243 177.584 -0.010 0.000 1.127 143 A CA 0.458 52.423 52.037 -0.121 0.000 0.810 143 A CB 0.563 19.458 19.000 -0.175 0.000 1.066 143 A HN 0.141 nan 8.150 nan 0.000 0.492 144 D N -0.056 120.379 120.400 0.057 0.000 2.514 144 D HA 0.214 4.854 4.640 -0.000 0.000 0.225 144 D C -0.585 175.873 176.300 0.263 0.000 1.159 144 D CA 0.724 54.814 54.000 0.150 0.000 0.823 144 D CB 0.472 41.371 40.800 0.165 0.000 1.097 144 D HN 0.551 nan 8.370 nan 0.000 0.519 145 F N 0.126 120.097 119.950 0.036 0.000 2.668 145 F HA 0.768 5.295 4.527 -0.000 0.000 0.309 145 F C -1.680 174.172 175.800 0.087 0.000 1.117 145 F CA -1.292 56.741 58.000 0.056 0.000 0.951 145 F CB 1.273 40.300 39.000 0.045 0.000 1.323 145 F HN -0.179 nan 8.300 nan 0.000 0.451 146 A N 2.054 124.962 122.820 0.147 0.000 2.486 146 A HA 0.843 5.163 4.320 -0.000 0.000 0.289 146 A C -1.674 176.100 177.584 0.317 0.000 1.176 146 A CA -1.020 51.086 52.037 0.115 0.000 0.757 146 A CB 2.148 21.311 19.000 0.272 0.000 1.337 146 A HN 0.995 nan 8.150 nan 0.000 0.423 147 K N 0.404 120.955 120.400 0.252 0.000 2.464 147 K HA 0.465 4.785 4.320 -0.000 0.000 0.253 147 K C -2.114 174.537 176.600 0.085 0.000 0.933 147 K CA -0.433 55.995 56.287 0.236 0.000 0.801 147 K CB 1.853 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 5.902 127.012 121.300 -0.316 0.000 2.830 148 W HA 0.386 5.045 4.660 -0.000 0.000 0.335 148 W C -1.707 174.640 176.519 -0.287 0.000 1.043 148 W CA -0.683 56.324 57.345 -0.565 0.000 1.239 148 W CB 1.468 30.000 29.460 -1.547 0.000 1.378 148 W HN 0.715 nan 8.180 nan 0.000 0.456 149 R N 5.358 125.735 120.500 -0.206 0.000 2.265 149 R HA 0.579 4.918 4.340 -0.000 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 3.482 122.851 119.300 0.115 0.000 2.358 150 C HA 0.644 5.104 4.460 -0.000 0.000 0.354 150 C C -0.477 174.543 174.990 0.049 0.000 1.183 150 C CA -0.525 58.559 59.018 0.110 0.000 2.150 150 C CB 1.521 29.348 27.740 0.146 0.000 2.361 150 C HN 0.564 nan 8.230 nan 0.000 0.535 151 V N 3.714 123.648 119.914 0.034 0.000 2.525 151 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 151 V C -0.400 175.705 176.094 0.018 0.000 1.034 151 V CA -0.260 62.053 62.300 0.021 0.000 0.863 151 V CB 1.323 33.152 31.823 0.011 0.000 0.999 151 V HN 0.670 nan 8.190 nan 0.000 0.423 152 L N 3.823 125.054 121.223 0.014 0.000 2.322 152 L HA 0.734 5.074 4.340 -0.000 0.000 0.269 152 L C -0.218 176.652 176.870 -0.001 0.000 1.012 152 L CA -0.767 54.076 54.840 0.005 0.000 0.815 152 L CB 2.169 44.228 42.059 -0.000 0.000 1.295 152 L HN 0.534 nan 8.230 nan 0.000 0.438 153 K N 1.937 122.332 120.400 -0.007 0.000 2.426 153 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 153 K C -1.568 175.008 176.600 -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 2.907 123.432 120.570 -0.076 0.000 2.354 154 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 154 I C 0.052 176.130 176.117 -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 3.606 119.285 115.700 -0.035 0.000 2.727 155 S HA 0.229 4.699 4.470 -0.000 0.000 0.278 155 S C 0.621 175.223 174.600 0.002 0.000 1.186 155 S CA -0.692 57.512 58.200 0.007 0.000 0.836 155 S CB 1.425 64.634 63.200 0.016 0.000 1.186 155 S HN 0.706 nan 8.310 nan 0.000 0.499 156 E N 0.808 121.015 120.200 0.012 0.000 2.187 156 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 156 E C 0.549 177.150 176.600 0.002 0.000 1.004 156 E CA 1.399 57.803 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 -0.756 119.746 120.500 0.004 0.000 2.672 157 R HA 0.146 4.486 4.340 -0.000 0.000 0.228 157 R C 0.191 176.495 176.300 0.006 0.000 1.501 157 R CA 0.201 56.305 56.100 0.006 0.000 1.514 157 R CB -0.079 30.226 30.300 0.008 0.000 1.489 157 R HN -0.034 nan 8.270 nan 0.000 0.747 158 T N -2.463 112.092 114.554 0.002 0.000 3.156 158 T HA 0.246 4.595 4.350 -0.000 0.000 0.236 158 T C -1.908 172.793 174.700 0.003 0.000 0.978 158 T CA -0.167 61.934 62.100 0.001 0.000 1.240 158 T CB -0.903 67.962 68.868 -0.005 0.000 0.951 158 T HN 0.131 nan 8.240 nan 0.000 0.420 159 P HA 0.253 nan 4.420 nan 0.000 0.262 159 P C -0.054 177.254 177.300 0.013 0.000 1.455 159 P CA -0.084 63.018 63.100 0.003 0.000 1.217 159 P CB -0.393 31.307 31.700 -0.000 0.000 1.625 160 S N 1.876 117.584 115.700 0.012 0.000 2.601 160 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 160 S C 1.670 176.279 174.600 0.015 0.000 1.305 160 S CA -0.202 58.007 58.200 0.015 0.000 1.022 160 S CB 1.263 64.471 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 4.151 4.320 -0.000 0.000 0.220 161 A C 2.028 179.620 177.584 0.012 0.000 1.198 161 A CA 2.047 54.093 52.037 0.015 0.000 0.647 161 A CB -1.171 17.839 19.000 0.016 0.000 0.825 161 A HN 0.979 nan 8.150 nan 0.000 0.456 162 L N -0.404 120.827 121.223 0.013 0.000 1.989 162 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 162 L C 2.760 179.638 176.870 0.013 0.000 1.071 162 L CA 2.524 57.372 54.840 0.013 0.000 0.749 162 L CB -1.077 40.990 42.059 0.014 0.000 0.890 162 L HN 0.377 nan 8.230 nan 0.000 0.431 163 A N -0.406 122.422 122.820 0.013 0.000 1.940 163 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 163 A C 2.283 179.872 177.584 0.009 0.000 1.176 163 A CA 2.308 54.352 52.037 0.013 0.000 0.631 163 A CB -0.921 18.086 19.000 0.012 0.000 0.814 163 A HN 0.570 nan 8.150 nan 0.000 0.446 164 I N -0.777 119.796 120.570 0.005 0.000 2.233 164 I HA -0.175 3.994 4.170 -0.000 0.000 0.243 164 I C 2.502 178.615 176.117 -0.005 0.000 1.093 164 I CA 1.123 62.422 61.300 -0.002 0.000 1.380 164 I CB -0.369 37.630 38.000 -0.002 0.000 1.067 164 I HN 0.478 nan 8.210 nan 0.000 0.413 165 L N 1.086 122.309 121.223 0.001 0.000 1.944 165 L HA -0.209 4.131 4.340 -0.000 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 0.005 4.355 4.350 -0.000 0.000 0.254 166 E C 0.730 177.331 176.600 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 -0.298 118.405 118.700 0.006 0.000 2.405 167 N HA -0.338 4.402 4.740 -0.000 0.000 0.218 167 N C 1.169 176.650 175.510 -0.048 0.000 0.237 167 N CA 2.340 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 -0.156 4.164 4.320 -0.000 0.000 0.218 168 A C 1.965 179.466 177.584 -0.139 0.000 1.181 168 A CA 2.557 54.538 52.037 -0.093 0.000 0.627 168 A CB -0.735 18.225 19.000 -0.067 0.000 0.818 168 A HN 0.622 nan 8.150 nan 0.000 0.445 169 N N -0.315 118.318 118.700 -0.111 0.000 2.171 169 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 169 N C 1.485 176.830 175.510 -0.275 0.000 1.021 169 N CA 1.681 54.635 53.050 -0.160 0.000 0.854 169 N CB -0.243 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 3.898 4.120 -0.000 0.000 0.246 170 V C 2.356 178.159 176.094 -0.486 0.000 1.049 170 V CA 1.385 63.526 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 -0.228 4.111 4.340 -0.000 0.000 0.213 171 L C 2.842 179.528 176.870 -0.306 0.000 1.072 171 L CA 1.858 56.487 54.840 -0.351 0.000 0.755 171 L CB -0.908 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 -0.398 122.193 122.820 -0.382 0.000 1.908 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 172 A C 2.418 179.691 177.584 -0.518 0.000 1.181 172 A CA 1.513 53.270 52.037 -0.467 0.000 0.627 172 A CB -0.491 18.114 19.000 -0.658 0.000 0.818 172 A HN 0.286 nan 8.150 nan 0.000 0.445 173 R N -1.653 118.500 120.500 -0.578 0.000 2.070 173 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 173 R C 2.202 178.342 176.300 -0.267 0.000 1.138 173 R CA 1.912 57.800 56.100 -0.353 0.000 0.936 173 R CB -1.058 29.081 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 -0.299 4.251 4.550 -0.000 0.000 0.280 174 Y C 2.204 177.957 175.900 -0.244 0.000 1.163 174 Y CA 1.589 59.386 58.100 -0.506 0.000 1.135 174 Y CB -0.734 37.106 38.460 -1.034 0.000 0.970 174 Y HN 0.092 nan 8.280 nan 0.000 0.498 175 A N -0.146 122.249 122.820 -0.709 0.000 1.865 175 A HA -0.257 4.063 4.320 -0.000 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 0.603 nan 8.150 nan 0.000 0.444 176 S N -0.406 115.171 115.700 -0.206 0.000 2.365 176 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 176 S C 1.895 176.452 174.600 -0.072 0.000 1.039 176 S CA 1.726 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 3.965 4.170 -0.000 0.000 0.245 177 I C 2.586 178.674 176.117 -0.049 0.000 1.100 177 I CA 0.866 62.138 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 0.484 119.713 119.300 -0.119 0.000 2.436 178 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 178 C C 2.889 177.854 174.990 -0.042 0.000 1.241 178 C CA 0.908 59.877 59.018 -0.082 0.000 1.721 178 C CB -1.106 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 0.530 120.295 119.800 -0.058 0.000 2.135 179 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 179 Q C 2.202 178.195 176.000 -0.012 0.000 0.981 179 Q CA 1.760 57.555 55.803 -0.014 0.000 0.856 179 Q CB -0.414 28.329 28.738 0.008 0.000 0.902 179 Q HN 0.835 nan 8.270 nan 0.000 0.425 180 Q N -0.145 119.647 119.800 -0.013 0.000 2.515 180 Q HA -0.028 4.312 4.340 -0.000 0.000 0.212 180 Q C 0.666 176.664 176.000 -0.004 0.000 0.970 180 Q CA 0.685 56.483 55.803 -0.009 0.000 0.941 180 Q CB 0.135 28.871 28.738 -0.002 0.000 0.998 180 Q HN 0.183 nan 8.270 nan 0.000 0.518 181 N N 0.254 118.956 118.700 0.003 0.000 2.282 181 N HA 0.125 4.865 4.740 -0.000 0.000 0.240 181 N C -0.024 175.499 175.510 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 39.854 38.487 0.025 0.000 1.126 181 N HN 0.479 nan 8.380 nan 0.000 0.516 182 G N 1.501 110.310 108.800 0.015 0.000 2.249 182 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 182 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 182 G C -0.061 174.867 174.900 0.047 0.000 1.036 182 G CA 0.136 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 0.279 120.880 120.570 0.051 0.000 2.447 183 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 183 I C 0.557 176.722 176.117 0.080 0.000 1.023 183 I CA -1.143 60.204 61.300 0.079 0.000 1.083 183 I CB 2.065 40.117 38.000 0.086 0.000 1.245 183 I HN -0.127 nan 8.210 nan 0.000 0.434 184 V N 9.040 129.033 119.914 0.132 0.000 2.529 184 V HA 0.147 4.266 4.120 -0.000 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 0.452 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 -0.547 62.562 63.100 0.015 0.000 0.854 185 P CB 1.572 33.013 31.700 -0.431 0.000 1.019 186 I N 3.433 124.202 120.570 0.333 0.000 2.304 186 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 186 I C 0.298 176.604 176.117 0.316 0.000 1.018 186 I CA -0.914 60.542 61.300 0.260 0.000 1.260 186 I CB 1.422 39.585 38.000 0.272 0.000 1.390 186 I HN 0.014 nan 8.210 nan 0.000 0.475 187 V N 6.783 126.807 119.914 0.183 0.000 2.372 187 V HA 0.104 4.224 4.120 -0.000 0.000 0.261 187 V C 0.450 176.591 176.094 0.078 0.000 1.055 187 V CA -0.298 62.092 62.300 0.149 0.000 0.930 187 V CB 0.766 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 8.453 128.719 120.200 0.109 0.000 2.173 188 E HA 0.324 4.674 4.350 -0.000 0.000 0.249 188 E C -2.516 174.122 176.600 0.063 0.000 0.923 188 E CA -1.961 54.484 56.400 0.076 0.000 0.754 188 E CB 1.506 31.261 29.700 0.093 0.000 1.177 188 E HN 0.459 nan 8.360 nan 0.000 0.430 189 P HA 0.165 nan 4.420 nan 0.000 0.227 189 P C -0.816 176.499 177.300 0.024 0.000 1.815 189 P CA -0.287 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 3.667 123.888 120.200 0.036 0.000 2.217 190 E HA 0.188 4.537 4.350 -0.000 0.000 0.279 190 E C -0.422 176.193 176.600 0.026 0.000 1.068 190 E CA -0.515 55.908 56.400 0.037 0.000 0.882 190 E CB 0.397 30.122 29.700 0.043 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 4.276 4.170 -0.000 0.000 0.293 191 I C 0.321 176.442 176.117 0.007 0.000 1.085 191 I CA -0.505 60.798 61.300 0.005 0.000 1.257 191 I CB 0.398 38.395 38.000 -0.006 0.000 1.430 191 I HN 0.486 nan 8.210 nan 0.000 0.489 192 L N 8.336 129.565 121.223 0.009 0.000 2.516 192 L HA -0.018 4.322 4.340 -0.000 0.000 0.288 192 L C -1.285 175.589 176.870 0.007 0.000 1.246 192 L CA -0.757 54.092 54.840 0.015 0.000 0.844 192 L CB 0.029 42.106 42.059 0.030 0.000 1.106 192 L HN 0.414 nan 8.230 nan 0.000 0.509 193 P HA 0.013 nan 4.420 nan 0.000 0.239 193 P C -0.491 176.720 177.300 -0.148 0.000 1.188 193 P CA 0.160 63.138 63.100 -0.204 0.000 0.794 193 P CB 0.166 31.457 31.700 -0.682 0.000 0.937 194 D N 1.107 121.511 120.400 0.006 0.000 2.571 194 D HA 0.291 4.931 4.640 -0.000 0.000 0.231 194 D C 1.292 177.687 176.300 0.159 0.000 1.133 194 D CA 1.556 55.625 54.000 0.115 0.000 0.862 194 D CB 0.175 41.048 40.800 0.121 0.000 1.179 194 D HN 0.183 nan 8.370 nan 0.000 0.474 195 G N 1.897 110.760 108.800 0.105 0.000 2.355 195 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.619 195 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.619 195 G C -0.627 174.253 174.900 -0.034 0.000 1.337 195 G CA -0.216 44.959 45.100 0.123 0.000 0.993 195 G HN 0.488 nan 8.290 nan 0.000 0.599 196 D N -0.818 119.581 120.400 -0.001 0.000 2.501 196 D HA 0.109 4.748 4.640 -0.000 0.000 0.226 196 D C 0.833 177.087 176.300 -0.077 0.000 1.198 196 D CA -0.026 53.936 54.000 -0.063 0.000 0.830 196 D CB -0.658 40.142 40.800 0.001 0.000 1.014 196 D HN 0.821 nan 8.370 nan 0.000 0.496 197 H N 0.236 119.311 119.070 0.008 0.000 2.690 197 H HA 0.245 4.801 4.556 -0.000 0.000 0.365 197 H C 0.124 175.458 175.328 0.010 0.000 1.142 197 H CA -0.241 55.811 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 1.969 122.429 120.400 0.100 0.000 2.423 198 D HA -0.052 4.587 4.640 -0.000 0.000 0.255 198 D C 1.326 177.642 176.300 0.027 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 0.823 121.948 121.223 -0.163 0.000 2.013 199 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 199 L C 2.380 179.230 176.870 -0.033 0.000 1.073 199 L CA 2.067 56.745 54.840 -0.270 0.000 0.753 199 L CB -0.737 40.922 42.059 -0.665 0.000 0.890 199 L HN 0.475 nan 8.230 nan 0.000 0.432 200 K N -0.950 119.477 120.400 0.045 0.000 2.032 200 K HA -0.305 4.015 4.320 -0.000 0.000 0.218 200 K C 2.308 178.967 176.600 0.098 0.000 1.054 200 K CA 2.315 58.650 56.287 0.081 0.000 0.941 200 K CB -0.388 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 0.620 121.175 120.500 0.091 0.000 2.091 201 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 201 R C 2.532 178.891 176.300 0.099 0.000 1.136 201 R CA 1.904 58.057 56.100 0.089 0.000 0.959 201 R CB -0.644 29.699 30.300 0.072 0.000 0.856 201 R HN 0.429 nan 8.270 nan 0.000 0.437 202 C N 0.614 119.974 119.300 0.099 0.000 2.425 202 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 202 C C 2.731 177.754 174.990 0.056 0.000 1.280 202 C CA 1.207 60.258 59.018 0.054 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 4.117 4.340 -0.000 0.000 0.202 203 Q C 2.078 178.129 176.000 0.086 0.000 0.980 203 Q CA 2.128 57.973 55.803 0.070 0.000 0.840 203 Q CB -0.505 28.277 28.738 0.073 0.000 0.898 203 Q HN 0.866 nan 8.270 nan 0.000 0.424 204 Y N 0.556 120.861 120.300 0.008 0.000 2.053 204 Y HA -0.314 4.236 4.550 -0.001 0.000 0.277 204 Y C 2.129 178.027 175.900 -0.002 0.000 1.159 204 Y CA 2.045 60.149 58.100 0.007 0.000 1.125 204 Y CB -0.496 37.967 38.460 0.005 0.000 0.969 204 Y HN -0.061 nan 8.280 nan 0.000 0.492 205 V N -0.588 119.425 119.914 0.165 0.000 2.332 205 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 205 V C 2.298 178.374 176.094 -0.029 0.000 1.055 205 V CA 2.447 64.779 62.300 0.053 0.000 1.038 205 V CB -1.281 30.561 31.823 0.032 0.000 0.651 205 V HN 0.503 nan 8.190 nan 0.000 0.450 206 T N -0.481 114.066 114.554 -0.011 0.000 2.720 206 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 206 T C 1.839 176.520 174.700 -0.032 0.000 1.037 206 T CA 1.843 63.938 62.100 -0.009 0.000 1.144 206 T CB -0.251 68.629 68.868 0.020 0.000 0.864 206 T HN 0.617 nan 8.240 nan 0.000 0.444 207 E N 0.467 120.627 120.200 -0.066 0.000 2.051 207 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 207 E C 2.467 178.996 176.600 -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 0.505 120.788 120.400 -0.195 0.000 2.057 208 K HA -0.089 4.230 4.320 -0.000 0.000 0.206 208 K C 2.258 178.814 176.600 -0.073 0.000 1.050 208 K CA 0.692 56.882 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 3.891 4.120 -0.000 0.000 0.246 209 V C 2.532 178.611 176.094 -0.025 0.000 1.047 209 V CA 1.518 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 0.031 121.250 121.223 -0.007 0.000 2.012 210 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 210 L C 2.771 179.693 176.870 0.087 0.000 1.073 210 L CA 1.675 56.540 54.840 0.041 0.000 0.748 210 L CB -0.899 41.206 42.059 0.077 0.000 0.891 210 L HN 0.383 nan 8.230 nan 0.000 0.431 211 A N 0.019 122.870 122.820 0.051 0.000 1.948 211 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 211 A C 2.487 180.100 177.584 0.047 0.000 1.177 211 A CA 2.104 54.175 52.037 0.056 0.000 0.636 211 A CB -0.687 18.315 19.000 0.003 0.000 0.815 211 A HN 0.462 nan 8.150 nan 0.000 0.449 212 A N -0.816 122.009 122.820 0.008 0.000 1.872 212 A HA 0.093 4.413 4.320 -0.000 0.000 0.214 212 A C 2.207 179.771 177.584 -0.033 0.000 1.187 212 A CA 1.496 53.528 52.037 -0.008 0.000 0.614 212 A CB -0.915 18.073 19.000 -0.019 0.000 0.826 212 A HN 0.397 nan 8.150 nan 0.000 0.442 213 V N -1.282 118.585 119.914 -0.077 0.000 2.282 213 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 213 V C 2.373 178.299 176.094 -0.280 0.000 1.057 213 V CA 2.210 64.391 62.300 -0.197 0.000 1.032 213 V CB -1.071 30.579 31.823 -0.288 0.000 0.645 213 V HN 0.678 nan 8.190 nan 0.000 0.447 214 Y N 0.105 120.384 120.300 -0.034 0.000 2.314 214 Y HA -0.156 4.394 4.550 -0.000 0.000 0.293 214 Y C 2.481 178.373 175.900 -0.013 0.000 1.129 214 Y CA 1.712 59.795 58.100 -0.028 0.000 1.201 214 Y CB -0.180 38.262 38.460 -0.029 0.000 0.999 214 Y HN 0.157 nan 8.280 nan 0.000 0.541 215 K N 0.963 121.420 120.400 0.094 0.000 2.097 215 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 215 K C 2.039 178.661 176.600 0.036 0.000 1.049 215 K CA 1.425 57.748 56.287 0.061 0.000 0.933 215 K CB -0.570 31.954 32.500 0.040 0.000 0.717 215 K HN 0.181 nan 8.250 nan 0.000 0.442 216 A N 0.869 123.694 122.820 0.008 0.000 1.858 216 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 216 A C 2.260 179.872 177.584 0.048 0.000 1.190 216 A CA 1.635 53.688 52.037 0.027 0.000 0.617 216 A CB -0.808 18.163 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 -0.231 4.109 4.340 -0.000 0.000 0.212 217 L C 2.975 179.874 176.870 0.049 0.000 1.075 217 L CA 1.687 56.511 54.840 -0.025 0.000 0.752 217 L CB -0.509 41.509 42.059 -0.068 0.000 0.891 217 L HN 0.562 nan 8.230 nan 0.000 0.432 218 S N -0.089 115.648 115.700 0.062 0.000 2.353 218 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 218 S C 1.636 176.231 174.600 -0.009 0.000 1.035 218 S CA 1.880 60.116 58.200 0.061 0.000 1.025 218 S CB -0.266 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 0.535 120.909 120.400 -0.042 0.000 2.158 219 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 219 D C 1.476 177.482 176.300 -0.490 0.000 0.995 219 D CA 1.241 55.127 54.000 -0.189 0.000 0.846 219 D CB -0.560 40.173 40.800 -0.111 0.000 0.941 219 D HN 0.634 nan 8.370 nan 0.000 0.456 220 H N -0.253 118.629 119.070 -0.313 0.000 2.533 220 H HA 0.034 4.590 4.556 -0.000 0.000 0.271 220 H C 0.056 175.229 175.328 -0.258 0.000 1.000 220 H CA 0.301 56.148 56.048 -0.335 0.000 1.149 220 H CB 0.131 29.791 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 4.426 4.556 -0.000 0.000 0.290 221 H C 0.102 175.480 175.328 0.083 0.000 1.211 221 H CA 0.375 56.462 56.048 0.064 0.000 1.140 221 H CB -2.394 27.395 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 -0.041 4.078 4.120 -0.000 0.000 0.291 222 V C 0.837 177.037 176.094 0.176 0.000 1.049 222 V CA -0.242 62.132 62.300 0.122 0.000 1.038 222 V CB 0.637 32.482 31.823 0.036 0.000 0.980 222 V HN 0.361 nan 8.190 nan 0.000 0.481 223 Y N 5.348 125.670 120.300 0.037 0.000 2.613 223 Y HA 0.234 4.784 4.550 -0.000 0.000 0.354 223 Y C 0.975 176.900 175.900 0.041 0.000 1.063 223 Y CA -0.365 57.758 58.100 0.037 0.000 1.384 223 Y CB 0.035 38.509 38.460 0.022 0.000 1.199 223 Y HN 0.622 nan 8.280 nan 0.000 0.517 224 L N 3.622 124.771 121.223 -0.124 0.000 2.013 224 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 224 L C 2.137 178.850 176.870 -0.262 0.000 1.073 224 L CA 1.804 56.573 54.840 -0.118 0.000 0.753 224 L CB -0.297 41.740 42.059 -0.037 0.000 0.890 224 L HN 0.626 nan 8.230 nan 0.000 0.432 225 E N 0.320 120.177 120.200 -0.571 0.000 2.515 225 E HA -0.093 4.256 4.350 -0.000 0.000 0.201 225 E C 1.238 177.621 176.600 -0.361 0.000 1.071 225 E CA 0.927 57.044 56.400 -0.472 0.000 0.880 225 E CB -0.271 29.134 29.700 -0.491 0.000 0.828 225 E HN 0.477 nan 8.360 nan 0.000 0.540 226 G N 1.294 109.914 108.800 -0.301 0.000 4.144 226 G HA2 0.174 4.133 3.960 -0.000 0.000 0.297 226 G HA3 0.174 4.133 3.960 -0.000 0.000 0.297 226 G C 0.040 174.970 174.900 0.049 0.000 1.090 226 G CA 0.227 45.367 45.100 0.068 0.000 0.870 226 G HN 0.284 nan 8.290 nan 0.000 0.532 227 T N -2.338 112.210 114.554 -0.010 0.000 2.804 227 T HA 0.804 5.153 4.350 -0.000 0.000 0.290 227 T C -1.005 173.692 174.700 -0.005 0.000 1.099 227 T CA -0.833 61.270 62.100 0.005 0.000 1.011 227 T CB 2.302 71.174 68.868 0.007 0.000 1.291 227 T HN -0.005 nan 8.240 nan 0.000 0.523 228 L N 0.509 121.734 121.223 0.004 0.000 2.434 228 L HA 0.651 4.991 4.340 -0.000 0.000 0.260 228 L C -1.655 175.202 176.870 -0.021 0.000 0.983 228 L CA -1.240 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 2.891 124.069 121.223 -0.076 0.000 2.296 229 L HA 0.434 4.774 4.340 -0.000 0.000 0.286 229 L C -0.383 176.404 176.870 -0.138 0.000 1.023 229 L CA -0.026 54.761 54.840 -0.088 0.000 0.812 229 L CB 1.181 43.179 42.059 -0.101 0.000 1.223 229 L HN 0.522 nan 8.230 nan 0.000 0.421 230 K N 7.600 127.962 120.400 -0.065 0.000 2.533 230 K HA 0.490 4.810 4.320 -0.000 0.000 0.207 230 K C -2.701 173.892 176.600 -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 -1.295 176.095 177.300 0.150 0.000 1.296 231 P CA -0.702 62.415 63.100 0.028 0.000 0.811 231 P CB 0.847 32.541 31.700 -0.010 0.000 1.211 232 N N -0.908 117.884 118.700 0.153 0.000 2.508 232 N HA 0.372 5.112 4.740 -0.000 0.000 0.285 232 N C 0.080 175.736 175.510 0.242 0.000 1.144 232 N CA -0.664 52.491 53.050 0.175 0.000 0.978 232 N CB 0.184 38.725 38.487 0.090 0.000 1.180 232 N HN 0.270 nan 8.380 nan 0.000 0.484 233 M N 0.931 120.645 119.600 0.190 0.000 2.242 233 M HA 0.122 4.602 4.480 -0.000 0.000 0.344 233 M C 0.056 176.379 176.300 0.038 0.000 1.140 233 M CA -1.061 54.279 55.300 0.067 0.000 1.160 233 M CB 1.172 33.688 32.600 -0.139 0.000 1.491 233 M HN 0.561 nan 8.290 nan 0.000 0.459 234 V N 2.554 122.485 119.914 0.028 0.000 2.470 234 V HA 0.580 4.700 4.120 -0.000 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 0.382 32.218 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 5.045 4.350 -0.000 0.000 0.306 235 T C -3.196 171.413 174.700 -0.152 0.000 1.313 235 T CA -1.723 60.292 62.100 -0.142 0.000 1.012 235 T CB 1.760 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 -0.347 0.000 1.240 236 P CA -0.066 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 -0.163 108.209 108.800 -0.714 0.000 2.527 237 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.248 237 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.248 237 G C 0.780 175.502 174.900 -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 1.757 120.751 119.070 -0.126 0.000 2.394 238 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 238 H C 2.568 177.857 175.328 -0.065 0.000 1.113 238 H CA 1.748 57.755 56.048 -0.069 0.000 1.277 238 H CB -0.185 29.555 29.762 -0.037 0.000 1.370 238 H HN 0.515 nan 8.280 nan 0.000 0.506 239 A N 0.146 122.992 122.820 0.043 0.000 2.278 239 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 239 A C 1.061 178.634 177.584 -0.018 0.000 1.213 239 A CA -0.156 51.889 52.037 0.014 0.000 0.840 239 A CB -0.474 18.536 19.000 0.017 0.000 0.866 239 A HN 0.387 nan 8.150 nan 0.000 0.489 240 C N 0.838 120.107 119.300 -0.052 0.000 2.585 240 C HA 0.428 4.888 4.460 -0.000 0.000 0.406 240 C C -0.544 174.460 174.990 0.023 0.000 1.312 240 C CA -1.242 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 0.199 177.512 177.300 0.021 0.000 1.151 241 P CA 0.850 63.961 63.100 0.018 0.000 0.828 241 P CB -0.096 31.608 31.700 0.008 0.000 0.788 242 I N 0.308 120.901 120.570 0.038 0.000 2.775 242 I HA -0.068 4.102 4.170 -0.000 0.000 0.290 242 I C 0.636 176.750 176.117 -0.004 0.000 1.203 242 I CA 0.348 61.633 61.300 -0.025 0.000 1.433 242 I CB 0.076 38.051 38.000 -0.041 0.000 1.354 242 I HN -0.126 nan 8.210 nan 0.000 0.579 243 K N 5.940 126.252 120.400 -0.146 0.000 2.159 243 K HA 0.552 4.872 4.320 -0.000 0.000 0.266 243 K C -1.430 175.041 176.600 -0.215 0.000 0.975 243 K CA -0.466 55.784 56.287 -0.062 0.000 0.865 243 K CB 1.318 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 4.795 4.550 -0.000 0.000 0.347 244 Y C 0.205 176.117 175.900 0.019 0.000 0.987 244 Y CA -1.000 57.107 58.100 0.011 0.000 1.044 244 Y CB 2.018 40.485 38.460 0.012 0.000 1.245 244 Y HN 0.492 nan 8.280 nan 0.000 0.461 245 T N 4.206 118.866 114.554 0.177 0.000 2.907 245 T HA 0.083 4.433 4.350 -0.000 0.000 0.298 245 T C -1.790 172.990 174.700 0.134 0.000 1.017 245 T CA -1.274 60.901 62.100 0.125 0.000 1.118 245 T CB 0.885 69.811 68.868 0.095 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 0.877 178.231 177.300 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 -0.151 4.198 4.350 -0.000 0.000 0.191 247 E C 2.093 178.739 176.600 0.076 0.000 0.988 247 E CA 1.241 57.685 56.400 0.073 0.000 0.799 247 E CB -0.741 28.998 29.700 0.067 0.000 0.755 247 E HN 0.395 nan 8.360 nan 0.000 0.447 248 E N 0.123 120.385 120.200 0.103 0.000 2.085 248 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 248 E C 2.162 178.813 176.600 0.085 0.000 0.994 248 E CA 0.945 57.422 56.400 0.127 0.000 0.801 248 E CB -0.190 29.648 29.700 0.231 0.000 0.743 248 E HN 0.279 nan 8.360 nan 0.000 0.453 249 I N 1.081 121.688 120.570 0.061 0.000 2.202 249 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 249 I C 2.583 178.696 176.117 -0.007 0.000 1.091 249 I CA 0.880 62.177 61.300 -0.004 0.000 1.368 249 I CB -0.311 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 0.279 123.105 122.820 0.010 0.000 1.933 250 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 250 A C 2.255 179.863 177.584 0.039 0.000 1.175 250 A CA 1.796 53.838 52.037 0.007 0.000 0.628 250 A CB -0.561 18.454 19.000 0.025 0.000 0.814 250 A HN 0.360 nan 8.150 nan 0.000 0.444 251 M N 0.281 119.911 119.600 0.050 0.000 2.086 251 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 251 M C 2.185 178.523 176.300 0.063 0.000 1.067 251 M CA 1.810 57.146 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 -1.558 121.293 122.820 0.051 0.000 1.898 252 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 252 A C 2.209 179.828 177.584 0.059 0.000 1.181 252 A CA 2.212 54.278 52.037 0.048 0.000 0.620 252 A CB -1.359 17.653 19.000 0.020 0.000 0.819 252 A HN 0.549 nan 8.150 nan 0.000 0.442 253 T N -0.220 114.363 114.554 0.049 0.000 2.684 253 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 253 T C 1.882 176.672 174.700 0.150 0.000 1.036 253 T CA 1.770 63.919 62.100 0.083 0.000 1.148 253 T CB -0.430 68.442 68.868 0.007 0.000 0.863 253 T HN 0.148 nan 8.240 nan 0.000 0.436 254 V N 1.408 121.411 119.914 0.148 0.000 2.427 254 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 254 V C 2.760 178.961 176.094 0.179 0.000 1.051 254 V CA 1.876 64.298 62.300 0.203 0.000 1.048 254 V CB -1.127 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 0.573 115.202 114.554 0.126 0.000 2.708 255 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 255 T C 2.118 176.882 174.700 0.107 0.000 1.037 255 T CA 1.734 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 1.415 124.291 122.820 0.095 0.000 1.873 256 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 256 A C 2.351 179.982 177.584 0.078 0.000 1.193 256 A CA 1.480 53.560 52.037 0.073 0.000 0.629 256 A CB -1.055 17.984 19.000 0.065 0.000 0.826 256 A HN 0.476 nan 8.150 nan 0.000 0.447 257 L N -0.275 121.009 121.223 0.101 0.000 2.042 257 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 257 L C 2.667 179.650 176.870 0.190 0.000 1.076 257 L CA 1.826 56.694 54.840 0.046 0.000 0.749 257 L CB -0.493 41.574 42.059 0.012 0.000 0.893 257 L HN 0.600 nan 8.230 nan 0.000 0.432 258 R N -0.039 120.656 120.500 0.325 0.000 2.319 258 R HA -0.029 4.311 4.340 -0.000 0.000 0.204 258 R C 1.559 177.974 176.300 0.192 0.000 0.954 258 R CA 0.399 56.723 56.100 0.374 0.000 1.066 258 R CB -0.133 30.319 30.300 0.254 0.000 0.991 258 R HN 0.316 nan 8.270 nan 0.000 0.486 259 R N 0.341 120.917 120.500 0.128 0.000 2.365 259 R HA 0.078 4.418 4.340 -0.000 0.000 0.223 259 R C 0.877 177.206 176.300 0.047 0.000 0.899 259 R CA 1.044 57.186 56.100 0.070 0.000 1.059 259 R CB 0.955 31.283 30.300 0.047 0.000 1.086 259 R HN 0.447 nan 8.270 nan 0.000 0.522 260 T N -4.326 110.255 114.554 0.045 0.000 3.168 260 T HA 0.169 4.519 4.350 -0.000 0.000 0.261 260 T C 0.500 175.126 174.700 -0.123 0.000 0.931 260 T CA -0.209 61.892 62.100 0.001 0.000 0.949 260 T CB 0.160 69.045 68.868 0.027 0.000 1.229 260 T HN -0.193 nan 8.240 nan 0.000 0.504 261 V N 4.593 124.386 119.914 -0.202 0.000 2.455 261 V HA 0.388 4.508 4.120 -0.000 0.000 0.273 261 V C -2.432 173.590 176.094 -0.119 0.000 1.045 261 V CA -1.720 60.242 62.300 -0.563 0.000 0.976 261 V CB 0.647 31.872 31.823 -0.998 0.000 0.993 261 V HN 0.280 nan 8.190 nan 0.000 0.475 262 P HA 0.209 nan 4.420 nan 0.000 0.271 262 P C -2.039 175.380 177.300 0.197 0.000 1.218 262 P CA -1.351 61.726 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 1.721 64.814 63.100 -0.013 0.000 0.813 263 P CB -0.290 31.339 31.700 -0.117 0.000 0.778 264 A N -0.899 121.930 122.820 0.016 0.000 2.070 264 A HA -0.066 4.253 4.320 -0.000 0.000 0.220 264 A C 1.051 178.629 177.584 -0.011 0.000 1.159 264 A CA 0.738 52.760 52.037 -0.026 0.000 0.656 264 A CB -1.211 17.748 19.000 -0.069 0.000 0.800 264 A HN 0.048 nan 8.150 nan 0.000 0.453 265 V N 2.362 122.308 119.914 0.053 0.000 2.479 265 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 265 V C -0.753 175.404 176.094 0.104 0.000 1.031 265 V CA -0.566 61.760 62.300 0.043 0.000 1.038 265 V CB 0.817 32.633 31.823 -0.013 0.000 0.981 265 V HN 0.394 nan 8.190 nan 0.000 0.478 266 P HA -0.022 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 1.398 64.520 63.100 0.037 0.000 0.853 266 P CB 0.491 32.182 31.700 -0.016 0.000 0.788 267 G N -1.590 107.217 108.800 0.012 0.000 2.703 267 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 267 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 267 G C -1.981 172.822 174.900 -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 1.354 121.109 119.914 -0.265 0.000 2.357 268 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 268 V C 0.389 176.202 176.094 -0.468 0.000 1.018 268 V CA -0.415 61.604 62.300 -0.468 0.000 0.841 268 V CB 1.354 32.727 31.823 -0.750 0.000 0.991 268 V HN 1.022 nan 8.190 nan 0.000 0.437 269 T N 2.408 116.750 114.554 -0.353 0.000 3.029 269 T HA 0.550 4.899 4.350 -0.000 0.000 0.346 269 T C -0.243 174.383 174.700 -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 2.761 122.775 119.950 0.105 0.000 2.626 270 F HA 0.277 4.804 4.527 -0.000 0.000 0.354 270 F C 0.839 176.832 175.800 0.322 0.000 1.168 270 F CA -0.862 57.256 58.000 0.196 0.000 1.368 270 F CB 0.345 39.494 39.000 0.249 0.000 1.092 270 F HN 0.524 nan 8.300 nan 0.000 0.612 271 L N -0.034 121.456 121.223 0.446 0.000 2.295 271 L HA 0.485 4.825 4.340 -0.000 0.000 0.285 271 L C 0.830 177.805 176.870 0.175 0.000 1.035 271 L CA -0.451 54.581 54.840 0.319 0.000 0.806 271 L CB 1.261 43.432 42.059 0.188 0.000 1.214 271 L HN 0.612 nan 8.230 nan 0.000 0.426 272 S N 1.712 117.370 115.700 -0.070 0.000 2.419 272 S HA 0.128 4.598 4.470 -0.000 0.000 0.233 272 S C 1.347 175.853 174.600 -0.157 0.000 1.016 272 S CA 0.389 58.324 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 1.690 nan 8.310 nan 0.000 0.492 273 G N 1.516 110.293 108.800 -0.038 0.000 2.622 273 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.307 273 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.307 273 G C 0.738 175.650 174.900 0.020 0.000 1.226 273 G CA 0.230 45.339 45.100 0.014 0.000 0.997 273 G HN 1.379 nan 8.290 nan 0.000 0.551 274 G N 0.310 109.164 108.800 0.089 0.000 3.189 274 G HA2 0.440 4.400 3.960 -0.000 0.000 0.225 274 G HA3 0.440 4.400 3.960 -0.000 0.000 0.225 274 G C 0.715 175.641 174.900 0.043 0.000 1.159 274 G CA 0.926 46.090 45.100 0.105 0.000 0.763 274 G HN 0.779 nan 8.290 nan 0.000 0.549 275 Q N 1.014 120.813 119.800 -0.003 0.000 2.454 275 Q HA 0.334 4.674 4.340 -0.000 0.000 0.247 275 Q C 0.556 176.512 176.000 -0.073 0.000 1.028 275 Q CA -0.074 55.704 55.803 -0.042 0.000 0.910 275 Q CB 0.887 29.574 28.738 -0.086 0.000 1.276 275 Q HN 0.353 nan 8.270 nan 0.000 0.489 276 S N 0.244 115.906 115.700 -0.064 0.000 2.632 276 S HA 0.080 4.549 4.470 -0.000 0.000 0.267 276 S C 0.716 175.279 174.600 -0.061 0.000 1.276 276 S CA -0.703 57.460 58.200 -0.062 0.000 0.998 276 S CB 1.038 64.202 63.200 -0.061 0.000 0.953 276 S HN 0.665 nan 8.310 nan 0.000 0.547 277 E N 0.493 120.670 120.200 -0.037 0.000 2.097 277 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 277 E C 1.771 178.378 176.600 0.011 0.000 1.000 277 E CA 1.488 57.880 56.400 -0.012 0.000 0.804 277 E CB -0.052 29.656 29.700 0.013 0.000 0.740 277 E HN 0.608 nan 8.360 nan 0.000 0.454 278 E N 0.552 120.755 120.200 0.005 0.000 2.051 278 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 278 E C 1.940 178.571 176.600 0.053 0.000 0.979 278 E CA 0.602 57.030 56.400 0.046 0.000 0.803 278 E CB -0.207 29.443 29.700 -0.084 0.000 0.761 278 E HN 0.304 nan 8.360 nan 0.000 0.451 279 E N 0.625 120.791 120.200 -0.056 0.000 2.114 279 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 279 E C 1.907 178.540 176.600 0.056 0.000 1.008 279 E CA 1.386 57.768 56.400 -0.030 0.000 0.810 279 E CB -0.016 29.652 29.700 -0.054 0.000 0.739 279 E HN 0.186 nan 8.360 nan 0.000 0.456 280 A N 0.279 123.105 122.820 0.010 0.000 1.877 280 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 280 A C 2.377 180.078 177.584 0.193 0.000 1.186 280 A CA 1.879 53.922 52.037 0.010 0.000 0.620 280 A CB -0.628 18.206 19.000 -0.277 0.000 0.822 280 A HN 0.297 nan 8.150 nan 0.000 0.443 281 S N -0.568 115.239 115.700 0.179 0.000 2.359 281 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 281 S C 1.661 176.366 174.600 0.175 0.000 1.035 281 S CA 1.565 59.814 58.200 0.081 0.000 1.018 281 S CB -0.566 62.575 63.200 -0.098 0.000 0.876 281 S HN 0.479 nan 8.310 nan 0.000 0.448 282 F N 2.279 122.274 119.950 0.074 0.000 2.075 282 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 282 F C 2.202 178.047 175.800 0.075 0.000 1.113 282 F CA 0.946 59.021 58.000 0.124 0.000 1.218 282 F CB -1.110 37.952 39.000 0.104 0.000 0.984 282 F HN 0.234 nan 8.300 nan 0.000 0.472 283 N N -0.098 118.747 118.700 0.241 0.000 2.069 283 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 283 N C 1.784 177.315 175.510 0.035 0.000 1.031 283 N CA 1.040 54.150 53.050 0.099 0.000 0.852 283 N CB -0.323 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 1.740 123.005 121.223 0.069 0.000 2.012 284 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 284 L C 1.778 178.684 176.870 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 41.089 42.059 0.145 0.000 0.891 284 L HN 0.118 nan 8.230 nan 0.000 0.431 285 N N -0.339 118.399 118.700 0.064 0.000 2.043 285 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 285 N C 1.865 177.403 175.510 0.046 0.000 1.037 285 N CA 1.902 54.987 53.050 0.059 0.000 0.851 285 N CB -0.368 38.158 38.487 0.065 0.000 1.027 285 N HN 0.505 nan 8.380 nan 0.000 0.422 286 A N 0.644 123.490 122.820 0.043 0.000 1.892 286 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 286 A C 2.324 179.931 177.584 0.039 0.000 1.188 286 A CA 1.542 53.603 52.037 0.040 0.000 0.631 286 A CB -0.996 18.038 19.000 0.057 0.000 0.822 286 A HN 0.438 nan 8.150 nan 0.000 0.447 287 I N -0.061 120.524 120.570 0.026 0.000 2.127 287 I HA -0.281 3.888 4.170 -0.000 0.000 0.241 287 I C 1.797 177.965 176.117 0.086 0.000 1.075 287 I CA 1.427 62.748 61.300 0.035 0.000 1.334 287 I CB -0.456 37.524 38.000 -0.033 0.000 1.040 287 I HN 0.346 nan 8.210 nan 0.000 0.405 288 N N 0.775 119.530 118.700 0.092 0.000 2.609 288 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 288 N C 1.344 176.894 175.510 0.068 0.000 1.157 288 N CA 0.759 53.868 53.050 0.099 0.000 0.918 288 N CB 0.024 38.572 38.487 0.101 0.000 0.978 288 N HN 0.376 nan 8.380 nan 0.000 0.448 289 R N -0.780 119.753 120.500 0.054 0.000 2.476 289 R HA 0.176 4.516 4.340 -0.000 0.000 0.276 289 R C 0.050 176.373 176.300 0.039 0.000 0.941 289 R CA -0.253 55.870 56.100 0.038 0.000 1.088 289 R CB 0.361 30.676 30.300 0.025 0.000 1.216 289 R HN 0.029 nan 8.270 nan 0.000 0.533 290 C N 1.607 120.937 119.300 0.051 0.000 2.642 290 C HA 0.144 4.604 4.460 -0.000 0.000 0.420 290 C C -0.848 174.168 174.990 0.043 0.000 1.349 290 C CA -1.593 57.456 59.018 0.052 0.000 1.821 290 C CB 0.884 28.666 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 1.041 64.156 63.100 0.025 0.000 0.837 291 P CB -0.091 31.623 31.700 0.024 0.000 0.786 292 L N 0.209 121.451 121.223 0.032 0.000 2.514 292 L HA 0.069 4.409 4.340 -0.000 0.000 0.280 292 L C -1.993 174.885 176.870 0.013 0.000 1.223 292 L CA -1.716 53.140 54.840 0.027 0.000 0.864 292 L CB -0.684 41.405 42.059 0.050 0.000 1.118 292 L HN -0.132 nan 8.230 nan 0.000 0.494 293 P HA 0.258 nan 4.420 nan 0.000 0.275 293 P C -1.241 175.989 177.300 -0.116 0.000 1.227 293 P CA -0.322 62.738 63.100 -0.066 0.000 0.781 293 P CB 0.738 32.386 31.700 -0.087 0.000 0.906 294 R N 3.666 124.063 120.500 -0.172 0.000 2.473 294 R HA 0.327 4.667 4.340 -0.000 0.000 0.303 294 R C -1.967 173.986 176.300 -0.578 0.000 1.002 294 R CA -1.301 54.590 56.100 -0.348 0.000 0.884 294 R CB 0.566 30.843 30.300 -0.038 0.000 1.173 294 R HN 0.289 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 0.443 63.086 63.100 -0.760 0.000 0.760 295 P CB 0.138 31.321 31.700 -0.861 0.000 0.884 296 W N -1.597 119.682 121.300 -0.036 0.000 2.975 296 W HA 0.773 5.433 4.660 0.000 0.000 0.342 296 W C -0.847 175.653 176.519 -0.032 0.000 1.168 296 W CA -2.577 54.739 57.345 -0.047 0.000 1.141 296 W CB -0.014 29.406 29.460 -0.067 0.000 1.445 296 W HN -0.259 nan 8.180 nan 0.000 0.560 297 A N 2.056 125.027 122.820 0.251 0.000 2.498 297 A HA 0.531 4.851 4.320 -0.000 0.000 0.239 297 A C -0.592 177.096 177.584 0.173 0.000 1.068 297 A CA -0.149 51.976 52.037 0.146 0.000 0.766 297 A CB 0.002 19.029 19.000 0.044 0.000 1.003 297 A HN 0.790 nan 8.150 nan 0.000 0.497 298 L N 3.662 124.996 121.223 0.185 0.000 2.495 298 L HA 0.281 4.621 4.340 -0.000 0.000 0.248 298 L C 0.813 177.829 176.870 0.244 0.000 1.229 298 L CA -0.232 54.753 54.840 0.242 0.000 0.942 298 L CB 0.631 42.930 42.059 0.400 0.000 1.242 298 L HN 1.056 nan 8.230 nan 0.000 0.484 299 T N -1.546 113.076 114.554 0.113 0.000 2.765 299 T HA 0.621 4.971 4.350 -0.000 0.000 0.251 299 T C -0.197 174.602 174.700 0.165 0.000 1.027 299 T CA -0.439 61.729 62.100 0.113 0.000 1.030 299 T CB 1.121 69.909 68.868 -0.133 0.000 1.935 299 T HN 0.115 nan 8.240 nan 0.000 0.563 300 F N -0.973 118.899 119.950 -0.130 0.000 2.579 300 F HA 0.828 5.355 4.527 -0.001 0.000 0.324 300 F C -0.087 175.613 175.800 -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 1.883 117.669 115.700 0.144 0.000 2.317 301 S HA 0.390 4.859 4.470 -0.000 0.000 0.144 301 S C -1.487 173.408 174.600 0.493 0.000 1.660 301 S CA -0.325 57.985 58.200 0.184 0.000 1.273 301 S CB -0.514 62.762 63.200 0.126 0.000 1.330 301 S HN 0.670 nan 8.310 nan 0.000 0.395 302 Y N 0.820 121.340 120.300 0.366 0.000 2.301 302 Y HA 0.471 5.020 4.550 -0.000 0.000 0.325 302 Y C 1.531 177.538 175.900 0.179 0.000 1.203 302 Y CA -0.670 57.586 58.100 0.260 0.000 1.255 302 Y CB 1.588 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 1.802 110.752 108.800 0.249 0.000 2.687 303 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.222 303 G HA3 -0.021 3.938 3.960 -0.000 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 0.368 120.895 120.500 0.045 0.000 2.073 304 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 304 R C 2.659 178.977 176.300 0.030 0.000 1.120 304 R CA 1.231 57.344 56.100 0.022 0.000 0.967 304 R CB -0.330 29.963 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 4.207 4.320 -0.000 0.000 0.216 305 A C 1.777 179.434 177.584 0.121 0.000 1.167 305 A CA 1.048 53.072 52.037 -0.021 0.000 0.698 305 A CB -0.212 18.614 19.000 -0.291 0.000 0.779 305 A HN 0.365 nan 8.150 nan 0.000 0.475 306 L N -1.928 119.404 121.223 0.181 0.000 2.609 306 L HA 0.049 4.389 4.340 -0.000 0.000 0.230 306 L C 2.017 179.027 176.870 0.232 0.000 1.064 306 L CA 0.767 55.753 54.840 0.244 0.000 0.873 306 L CB 0.129 42.393 42.059 0.343 0.000 1.139 306 L HN 0.660 nan 8.230 nan 0.000 0.490 307 Q N -1.202 118.677 119.800 0.132 0.000 2.139 307 Q HA 0.326 4.666 4.340 -0.000 0.000 0.219 307 Q C 1.353 177.412 176.000 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 2.362 125.224 122.820 0.069 0.000 1.828 308 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 308 A C 2.398 180.012 177.584 0.049 0.000 1.203 308 A CA 2.310 54.369 52.037 0.037 0.000 0.614 308 A CB -0.968 18.042 19.000 0.017 0.000 0.844 308 A HN 0.541 nan 8.150 nan 0.000 0.445 309 S N 0.325 116.061 115.700 0.061 0.000 2.382 309 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 309 S C 2.093 176.752 174.600 0.099 0.000 1.027 309 S CA 1.523 59.763 58.200 0.066 0.000 0.991 309 S CB -0.825 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 2.032 124.931 122.820 0.130 0.000 1.883 310 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 310 A C 2.251 179.960 177.584 0.209 0.000 1.186 310 A CA 1.712 53.852 52.037 0.170 0.000 0.624 310 A CB -0.982 18.128 19.000 0.183 0.000 0.822 310 A HN 0.496 nan 8.150 nan 0.000 0.444 311 L N 0.437 121.765 121.223 0.176 0.000 2.083 311 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 311 L C 2.031 178.976 176.870 0.124 0.000 1.083 311 L CA 2.070 56.977 54.840 0.113 0.000 0.752 311 L CB -0.873 41.124 42.059 -0.102 0.000 0.899 311 L HN 0.442 nan 8.230 nan 0.000 0.433 312 N N -0.462 118.283 118.700 0.076 0.000 2.223 312 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 312 N C 1.669 177.218 175.510 0.065 0.000 1.016 312 N CA 1.275 54.352 53.050 0.044 0.000 0.863 312 N CB 0.166 38.670 38.487 0.027 0.000 0.983 312 N HN 0.499 nan 8.380 nan 0.000 0.429 313 A N -0.004 122.884 122.820 0.114 0.000 1.854 313 A HA -0.118 4.201 4.320 -0.000 0.000 0.214 313 A C 2.095 179.780 177.584 0.169 0.000 1.192 313 A CA 1.114 53.222 52.037 0.120 0.000 0.611 313 A CB -1.341 17.737 19.000 0.131 0.000 0.832 313 A HN 0.517 nan 8.150 nan 0.000 0.442 314 W N 0.334 121.651 121.300 0.029 0.000 2.301 314 W HA -0.290 4.369 4.660 -0.000 0.000 0.325 314 W C 1.386 177.907 176.519 0.003 0.000 1.250 314 W CA 2.741 60.106 57.345 0.033 0.000 1.261 314 W CB -0.415 29.089 29.460 0.073 0.000 1.157 314 W HN 0.460 nan 8.180 nan 0.000 0.473 315 R N -0.484 119.954 120.500 -0.104 0.000 3.847 315 R HA -0.228 4.112 4.340 -0.000 0.000 0.304 315 R C 1.138 176.978 176.300 -0.767 0.000 1.203 315 R CA 1.355 57.251 56.100 -0.339 0.000 0.835 315 R CB -1.562 28.626 30.300 -0.187 0.000 1.253 315 R HN 0.939 nan 8.270 nan 0.000 0.516 316 G N -1.863 105.846 108.800 -1.819 0.000 2.234 316 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 316 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 316 G C -0.209 174.057 174.900 -1.058 0.000 0.987 316 G CA 0.454 44.402 45.100 -1.921 0.000 0.625 316 G HN 0.373 nan 8.290 nan 0.000 0.532 317 Q N 0.159 119.512 119.800 -0.744 0.000 2.304 317 Q HA 0.370 4.710 4.340 -0.000 0.000 0.260 317 Q C 1.392 177.377 176.000 -0.026 0.000 0.965 317 Q CA -0.235 55.407 55.803 -0.267 0.000 0.898 317 Q CB 1.160 29.803 28.738 -0.158 0.000 1.196 317 Q HN 0.551 nan 8.270 nan 0.000 0.402 318 R N 2.565 123.104 120.500 0.065 0.000 2.152 318 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 318 R C 0.441 176.829 176.300 0.146 0.000 1.117 318 R CA 1.608 57.808 56.100 0.167 0.000 0.981 318 R CB 0.401 30.772 30.300 0.119 0.000 0.870 318 R HN 0.627 nan 8.270 nan 0.000 0.451 319 D N -0.245 120.210 120.400 0.090 0.000 2.137 319 D HA -0.144 4.495 4.640 -0.000 0.000 0.202 319 D C 0.948 177.311 176.300 0.105 0.000 0.970 319 D CA 0.992 55.040 54.000 0.080 0.000 0.837 319 D CB -0.733 40.094 40.800 0.045 0.000 0.981 319 D HN 0.420 nan 8.370 nan 0.000 0.475 320 N N 1.295 120.064 118.700 0.116 0.000 2.573 320 N HA -0.006 4.734 4.740 -0.000 0.000 0.187 320 N C 1.801 177.459 175.510 0.247 0.000 1.107 320 N CA 0.344 53.484 53.050 0.150 0.000 0.918 320 N CB 0.023 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 -0.196 4.123 4.320 -0.000 0.000 0.218 321 A C 2.432 180.095 177.584 0.131 0.000 1.203 321 A CA 2.128 54.310 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 -1.048 107.816 108.800 0.107 0.000 2.442 322 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.219 322 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.219 322 G C 1.734 176.684 174.900 0.083 0.000 1.141 322 G CA 1.650 46.798 45.100 0.080 0.000 0.763 322 G HN 0.922 nan 8.290 nan 0.000 0.554 323 A N 1.188 124.066 122.820 0.096 0.000 1.898 323 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 323 A C 2.845 180.495 177.584 0.109 0.000 1.181 323 A CA 2.226 54.318 52.037 0.091 0.000 0.620 323 A CB -0.862 18.192 19.000 0.090 0.000 0.819 323 A HN 0.790 nan 8.150 nan 0.000 0.442 324 A N -0.746 122.161 122.820 0.144 0.000 1.865 324 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 324 A C 2.303 179.963 177.584 0.127 0.000 1.191 324 A CA 2.466 54.599 52.037 0.160 0.000 0.623 324 A CB -1.495 17.632 19.000 0.211 0.000 0.826 324 A HN 0.439 nan 8.150 nan 0.000 0.444 325 T N -0.039 114.571 114.554 0.093 0.000 2.759 325 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 325 T C 1.798 176.577 174.700 0.131 0.000 1.042 325 T CA 1.530 63.700 62.100 0.117 0.000 1.140 325 T CB -0.231 68.681 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 4.263 4.350 -0.000 0.000 0.191 326 E C 2.346 178.979 176.600 0.054 0.000 0.987 326 E CA 0.916 57.348 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 0.297 120.551 120.200 0.091 0.000 2.130 327 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 327 E C 1.721 178.395 176.600 0.125 0.000 0.998 327 E CA 0.683 57.140 56.400 0.096 0.000 0.806 327 E CB -0.385 29.383 29.700 0.113 0.000 0.738 327 E HN 0.204 nan 8.360 nan 0.000 0.459 328 F N 0.688 120.639 119.950 0.002 0.000 2.039 328 F HA -0.084 4.442 4.527 -0.000 0.000 0.294 328 F C 1.929 177.722 175.800 -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 38.209 39.000 -0.049 0.000 0.983 328 F HN -0.019 nan 8.300 nan 0.000 0.471 329 I N 0.591 120.883 120.570 -0.464 0.000 2.236 329 I HA -0.377 3.793 4.170 -0.000 0.000 0.249 329 I C 2.588 178.523 176.117 -0.303 0.000 1.102 329 I CA 1.808 62.794 61.300 -0.524 0.000 1.365 329 I CB -0.711 37.143 38.000 -0.242 0.000 1.051 329 I HN 0.256 nan 8.210 nan 0.000 0.420 330 K N 1.074 121.382 120.400 -0.155 0.000 1.985 330 K HA -0.184 4.135 4.320 -0.000 0.000 0.210 330 K C 2.406 178.937 176.600 -0.114 0.000 1.047 330 K CA 1.370 57.605 56.287 -0.087 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 0.119 120.561 120.500 -0.097 0.000 2.096 331 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 331 R C 2.344 178.517 176.300 -0.212 0.000 1.127 331 R CA 1.245 57.279 56.100 -0.109 0.000 0.968 331 R CB -0.699 29.598 30.300 -0.006 0.000 0.861 331 R HN 0.313 nan 8.270 nan 0.000 0.440 332 A N 1.497 124.155 122.820 -0.271 0.000 1.908 332 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 332 A C 2.070 179.519 177.584 -0.225 0.000 1.181 332 A CA 1.547 53.410 52.037 -0.290 0.000 0.627 332 A CB -0.342 18.342 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 4.243 4.350 -0.000 0.000 0.190 333 E C 2.107 178.626 176.600 -0.135 0.000 0.982 333 E CA 1.178 57.502 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 3.860 4.120 -0.000 0.000 0.248 334 V C 1.582 177.417 176.094 -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 31.178 31.823 -0.429 0.000 0.651 334 V HN 0.248 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 4.677 4.740 -0.000 0.000 0.182 335 N C 1.808 177.118 175.510 -0.332 0.000 1.018 335 N CA 1.531 54.214 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 0.878 109.590 108.800 -0.146 0.000 2.443 336 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 336 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 336 G C 1.688 176.619 174.900 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 0.230 121.446 121.223 -0.012 0.000 2.102 337 L HA 0.116 4.456 4.340 -0.000 0.000 0.202 337 L C 3.326 180.228 176.870 0.052 0.000 1.076 337 L CA 0.799 55.663 54.840 0.040 0.000 0.761 337 L CB -0.363 41.755 42.059 0.098 0.000 0.921 337 L HN 0.266 nan 8.230 nan 0.000 0.444 338 A N 0.269 123.076 122.820 -0.023 0.000 2.024 338 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 338 A C 2.287 179.910 177.584 0.064 0.000 1.164 338 A CA 1.556 53.596 52.037 0.005 0.000 0.643 338 A CB -0.581 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 4.366 4.320 -0.000 0.000 0.209 339 A C 1.520 179.169 177.584 0.108 0.000 1.171 339 A CA 1.116 53.243 52.037 0.151 0.000 0.768 339 A CB -0.265 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 -2.263 117.587 119.800 0.084 0.000 2.103 340 Q HA 0.299 4.639 4.340 -0.000 0.000 0.219 340 Q C 0.902 176.937 176.000 0.059 0.000 0.784 340 Q CA 0.185 56.027 55.803 0.066 0.000 1.014 340 Q CB 0.746 29.515 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 3.599 3.960 -0.000 0.000 0.265 341 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.265 341 G C 0.376 175.302 174.900 0.044 0.000 0.979 341 G CA 1.044 46.176 45.100 0.054 0.000 0.663 341 G HN 0.410 nan 8.290 nan 0.000 0.533 342 K N -0.896 119.537 120.400 0.056 0.000 3.000 342 K HA 0.574 4.894 4.320 -0.000 0.000 0.239 342 K C -0.467 176.183 176.600 0.084 0.000 1.269 342 K CA -0.979 55.334 56.287 0.042 0.000 1.220 342 K CB 0.488 33.008 32.500 0.032 0.000 1.645 342 K HN 0.341 nan 8.250 nan 0.000 0.423 343 Y N 1.097 121.351 120.300 -0.076 0.000 2.338 343 Y HA 0.316 4.866 4.550 -0.000 0.000 0.333 343 Y C -0.878 174.932 175.900 -0.150 0.000 0.968 343 Y CA -1.002 57.036 58.100 -0.104 0.000 1.123 343 Y CB 1.401 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 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 55.994 56.400 -0.676 0.000 0.976 344 E CB 0.000 29.504 29.700 -0.327 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440