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_C 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 2.528 4 S HA 0.390 4.865 4.470 0.009 0.000 0.303 4 S C -1.066 173.398 174.600 -0.226 0.000 1.123 4 S CA -0.626 57.544 58.200 -0.050 0.000 1.138 4 S CB -0.067 63.090 63.200 -0.072 0.000 0.984 4 S HN 0.286 nan 8.310 nan 0.000 0.474 5 Y N 1.597 121.835 120.300 -0.104 0.000 2.944 5 Y HA 0.392 4.946 4.550 0.007 0.000 0.335 5 Y C -2.209 173.632 175.900 -0.098 0.000 1.075 5 Y CA -2.538 55.516 58.100 -0.077 0.000 1.240 5 Y CB -0.267 38.160 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 0.679 177.969 177.300 -0.018 0.000 1.066 6 P CA 0.780 63.859 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 3.925 126.727 122.820 -0.029 0.000 1.898 7 A HA -0.017 4.309 4.320 0.009 0.000 0.216 7 A C 0.830 178.393 177.584 -0.035 0.000 1.181 7 A CA 1.134 53.166 52.037 -0.010 0.000 0.620 7 A CB -0.167 18.846 19.000 0.021 0.000 0.819 7 A HN 0.501 nan 8.150 nan 0.000 0.442 8 L N -0.386 120.790 121.223 -0.077 0.000 2.370 8 L HA 0.404 4.749 4.340 0.009 0.000 0.266 8 L C 0.369 177.166 176.870 -0.122 0.000 1.002 8 L CA -0.768 54.000 54.840 -0.120 0.000 0.818 8 L CB 2.242 44.167 42.059 -0.222 0.000 1.325 8 L HN 0.285 nan 8.230 nan 0.000 0.418 9 S N 0.842 116.481 115.700 -0.103 0.000 2.634 9 S HA 0.428 4.903 4.470 0.009 0.000 0.261 9 S C 1.081 175.616 174.600 -0.109 0.000 1.271 9 S CA 0.025 58.175 58.200 -0.084 0.000 0.985 9 S CB 1.547 64.712 63.200 -0.058 0.000 0.968 9 S HN 0.720 nan 8.310 nan 0.000 0.568 10 A N 0.893 123.666 122.820 -0.079 0.000 1.902 10 A HA -0.074 4.251 4.320 0.009 0.000 0.217 10 A C 2.179 179.723 177.584 -0.068 0.000 1.181 10 A CA 1.409 53.403 52.037 -0.072 0.000 0.623 10 A CB -1.012 17.964 19.000 -0.041 0.000 0.818 10 A HN 0.920 nan 8.150 nan 0.000 0.443 11 E N 0.212 120.380 120.200 -0.053 0.000 2.058 11 E HA -0.274 4.082 4.350 0.009 0.000 0.194 11 E C 2.146 178.715 176.600 -0.052 0.000 0.997 11 E CA 1.568 57.944 56.400 -0.040 0.000 0.801 11 E CB -0.540 29.142 29.700 -0.030 0.000 0.746 11 E HN 0.805 nan 8.360 nan 0.000 0.450 12 Q N 1.063 120.818 119.800 -0.075 0.000 2.061 12 Q HA -0.141 4.204 4.340 0.009 0.000 0.204 12 Q C 2.221 178.139 176.000 -0.137 0.000 0.984 12 Q CA 1.335 57.085 55.803 -0.089 0.000 0.846 12 Q CB -0.202 28.476 28.738 -0.100 0.000 0.902 12 Q HN 0.226 nan 8.270 nan 0.000 0.421 13 K N 0.685 120.932 120.400 -0.254 0.000 2.063 13 K HA -0.203 4.122 4.320 0.009 0.000 0.208 13 K C 2.078 178.644 176.600 -0.057 0.000 1.048 13 K CA 1.264 57.277 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 1.930 122.317 120.400 -0.022 0.000 1.978 14 K HA -0.229 4.096 4.320 0.009 0.000 0.214 14 K C 1.943 178.572 176.600 0.048 0.000 1.049 14 K CA 2.048 58.357 56.287 0.037 0.000 0.939 14 K CB -0.427 32.080 32.500 0.012 0.000 0.721 14 K HN 0.201 nan 8.250 nan 0.000 0.441 15 E N -0.024 120.189 120.200 0.021 0.000 2.114 15 E HA -0.240 4.115 4.350 0.009 0.000 0.199 15 E C 2.031 178.663 176.600 0.054 0.000 1.008 15 E CA 1.772 58.189 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 0.206 121.474 121.223 0.075 0.000 1.994 16 L HA -0.171 4.174 4.340 0.009 0.000 0.208 16 L C 2.869 179.821 176.870 0.136 0.000 1.071 16 L CA 1.325 56.237 54.840 0.121 0.000 0.745 16 L CB -0.653 41.514 42.059 0.179 0.000 0.892 16 L HN 0.190 nan 8.230 nan 0.000 0.431 17 S N -0.276 115.541 115.700 0.194 0.000 2.365 17 S HA -0.232 4.243 4.470 0.009 0.000 0.225 17 S C 1.644 176.279 174.600 0.059 0.000 1.039 17 S CA 1.858 60.136 58.200 0.129 0.000 1.033 17 S CB -0.296 62.998 63.200 0.157 0.000 0.887 17 S HN 0.390 nan 8.310 nan 0.000 0.447 18 D N 1.377 121.810 120.400 0.054 0.000 2.088 18 D HA -0.089 4.556 4.640 0.009 0.000 0.191 18 D C 1.999 178.307 176.300 0.013 0.000 0.992 18 D CA 1.536 55.552 54.000 0.027 0.000 0.831 18 D CB -0.694 40.121 40.800 0.026 0.000 0.973 18 D HN 0.463 nan 8.370 nan 0.000 0.447 19 I N 1.400 121.984 120.570 0.024 0.000 2.145 19 I HA -0.348 3.827 4.170 0.009 0.000 0.244 19 I C 2.527 178.626 176.117 -0.030 0.000 1.075 19 I CA 1.385 62.693 61.300 0.013 0.000 1.332 19 I CB -0.375 37.656 38.000 0.050 0.000 1.033 19 I HN -0.053 nan 8.210 nan 0.000 0.410 20 A N 1.086 123.896 122.820 -0.018 0.000 1.865 20 A HA -0.187 4.138 4.320 0.009 0.000 0.217 20 A C 2.295 179.832 177.584 -0.078 0.000 1.191 20 A CA 1.613 53.616 52.037 -0.057 0.000 0.623 20 A CB -0.966 18.018 19.000 -0.025 0.000 0.826 20 A HN 0.405 nan 8.150 nan 0.000 0.444 21 L N -1.112 120.084 121.223 -0.045 0.000 2.083 21 L HA -0.204 4.141 4.340 0.009 0.000 0.209 21 L C 2.860 179.695 176.870 -0.058 0.000 1.083 21 L CA 1.444 56.258 54.840 -0.044 0.000 0.752 21 L CB -0.487 41.559 42.059 -0.021 0.000 0.899 21 L HN 0.363 nan 8.230 nan 0.000 0.433 22 R N 0.130 120.595 120.500 -0.057 0.000 2.081 22 R HA -0.136 4.209 4.340 0.009 0.000 0.235 22 R C 2.289 178.529 176.300 -0.100 0.000 1.131 22 R CA 1.426 57.490 56.100 -0.060 0.000 0.960 22 R CB -0.438 29.836 30.300 -0.043 0.000 0.856 22 R HN 0.328 nan 8.270 nan 0.000 0.436 23 I N 0.707 121.184 120.570 -0.156 0.000 2.179 23 I HA -0.210 3.965 4.170 0.009 0.000 0.242 23 I C 1.936 177.924 176.117 -0.216 0.000 1.088 23 I CA 1.268 62.422 61.300 -0.243 0.000 1.357 23 I CB -0.247 37.504 38.000 -0.415 0.000 1.051 23 I HN 0.071 nan 8.210 nan 0.000 0.409 24 V N -0.839 118.971 119.914 -0.174 0.000 3.499 24 V HA 0.443 4.568 4.120 0.009 0.000 0.308 24 V C 1.061 177.099 176.094 -0.094 0.000 1.319 24 V CA -0.573 61.638 62.300 -0.149 0.000 1.194 24 V CB -1.596 30.155 31.823 -0.121 0.000 1.072 24 V HN 0.220 nan 8.190 nan 0.000 0.426 25 A N 1.412 124.183 122.820 -0.082 0.000 2.586 25 A HA 0.354 4.679 4.320 0.009 0.000 0.231 25 A C -1.741 175.821 177.584 -0.038 0.000 1.055 25 A CA -0.547 51.460 52.037 -0.049 0.000 0.756 25 A CB -0.778 18.196 19.000 -0.042 0.000 0.988 25 A HN 0.486 nan 8.150 nan 0.000 0.509 26 P HA 0.053 nan 4.420 nan 0.000 0.261 26 P C 1.106 178.410 177.300 0.007 0.000 1.158 26 P CA 2.235 65.335 63.100 0.000 0.000 0.758 26 P CB 0.212 31.913 31.700 0.003 0.000 0.763 27 G N 1.716 110.532 108.800 0.027 0.000 2.186 27 G HA2 -0.313 3.652 3.960 0.009 0.000 0.266 27 G HA3 -0.313 3.652 3.960 0.009 0.000 0.266 27 G C 0.027 174.963 174.900 0.059 0.000 0.982 27 G CA 0.337 45.467 45.100 0.050 0.000 0.670 27 G HN 0.549 nan 8.290 nan 0.000 0.533 28 K N -0.222 120.179 120.400 0.002 0.000 2.203 28 K HA 0.662 4.987 4.320 0.009 0.000 0.251 28 K C 0.609 177.046 176.600 -0.271 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 1.478 109.952 108.800 -0.544 0.000 3.086 29 G HA2 0.656 4.621 3.960 0.009 0.000 0.282 29 G HA3 0.656 4.621 3.960 0.009 0.000 0.282 29 G C -1.202 173.175 174.900 -0.872 0.000 1.343 29 G CA -0.752 43.420 45.100 -1.547 0.000 0.895 29 G HN 0.454 nan 8.290 nan 0.000 0.557 30 I N 0.322 120.396 120.570 -0.828 0.000 2.433 30 I HA 0.332 4.507 4.170 0.009 0.000 0.292 30 I C -0.970 175.205 176.117 0.097 0.000 1.001 30 I CA -0.754 60.423 61.300 -0.205 0.000 1.119 30 I CB 2.150 40.079 38.000 -0.119 0.000 1.289 30 I HN 0.274 nan 8.210 nan 0.000 0.438 31 L N 6.921 128.256 121.223 0.187 0.000 2.260 31 L HA 0.606 4.951 4.340 0.009 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 0.964 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 5.051 127.966 122.820 0.158 0.000 2.621 32 A HA 0.694 5.019 4.320 0.009 0.000 0.329 32 A C 0.554 178.162 177.584 0.039 0.000 1.458 32 A CA 0.091 52.198 52.037 0.117 0.000 1.052 32 A CB -0.053 19.039 19.000 0.154 0.000 1.142 32 A HN 1.052 nan 8.150 nan 0.000 0.523 33 A N 2.818 125.623 122.820 -0.024 0.000 2.827 33 A HA 0.352 4.677 4.320 0.009 0.000 0.300 33 A C 0.489 178.064 177.584 -0.015 0.000 1.237 33 A CA 0.091 52.072 52.037 -0.092 0.000 0.964 33 A CB -0.173 18.686 19.000 -0.234 0.000 1.143 33 A HN 0.717 nan 8.150 nan 0.000 0.554 34 D N -0.309 120.123 120.400 0.052 0.000 2.538 34 D HA 0.065 4.710 4.640 0.009 0.000 0.234 34 D C -0.548 175.816 176.300 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 40.805 40.800 0.147 0.000 0.981 34 D HN 0.306 nan 8.370 nan 0.000 0.490 35 E N 1.147 121.330 120.200 -0.030 0.000 2.406 35 E HA 0.090 4.445 4.350 0.009 0.000 0.258 35 E C 0.420 176.726 176.600 -0.491 0.000 1.043 35 E CA -0.088 56.218 56.400 -0.158 0.000 0.929 35 E CB 0.601 30.226 29.700 -0.126 0.000 0.969 35 E HN 0.264 nan 8.360 nan 0.000 0.462 36 S N 1.752 117.178 115.700 -0.456 0.000 2.566 36 S HA -0.076 4.399 4.470 0.009 0.000 0.280 36 S C 1.268 175.475 174.600 -0.655 0.000 1.343 36 S CA -0.442 57.316 58.200 -0.736 0.000 1.036 36 S CB 1.336 64.418 63.200 -0.197 0.000 0.866 36 S HN 0.481 nan 8.310 nan 0.000 0.526 37 V N 2.903 122.423 119.914 -0.656 0.000 2.688 37 V HA -0.053 4.072 4.120 0.009 0.000 0.256 37 V C 1.901 177.902 176.094 -0.155 0.000 1.084 37 V CA 2.571 64.700 62.300 -0.285 0.000 1.103 37 V CB -1.393 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 -0.021 108.697 108.800 -0.136 0.000 2.454 38 G HA2 -0.223 3.742 3.960 0.009 0.000 0.214 38 G HA3 -0.223 3.742 3.960 0.009 0.000 0.214 38 G C 1.798 176.644 174.900 -0.090 0.000 1.217 38 G CA 1.092 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 0.157 115.793 115.700 -0.107 0.000 2.419 39 S HA -0.103 4.372 4.470 0.009 0.000 0.233 39 S C 2.245 176.786 174.600 -0.100 0.000 1.016 39 S CA 1.686 59.831 58.200 -0.091 0.000 0.974 39 S CB -0.275 62.873 63.200 -0.087 0.000 0.786 39 S HN 0.167 nan 8.310 nan 0.000 0.492 40 M N 2.331 121.852 119.600 -0.132 0.000 2.296 40 M HA 0.236 4.721 4.480 0.009 0.000 0.265 40 M C 2.146 178.396 176.300 -0.082 0.000 1.064 40 M CA 0.982 56.212 55.300 -0.116 0.000 1.109 40 M CB -0.950 31.563 32.600 -0.144 0.000 1.396 40 M HN 0.422 nan 8.290 nan 0.000 0.430 41 A N -0.155 122.622 122.820 -0.072 0.000 1.877 41 A HA -0.187 4.138 4.320 0.009 0.000 0.216 41 A C 2.172 179.725 177.584 -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 18.413 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 4.191 4.320 0.009 0.000 0.208 42 K C 2.316 178.878 176.600 -0.064 0.000 1.048 42 K CA 1.492 57.746 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 0.402 nan 8.250 nan 0.000 0.439 43 R N 0.755 121.210 120.500 -0.076 0.000 2.081 43 R HA -0.056 4.289 4.340 0.009 0.000 0.235 43 R C 2.435 178.672 176.300 -0.104 0.000 1.131 43 R CA 1.042 57.085 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 0.780 121.948 121.223 -0.092 0.000 2.093 44 L HA -0.165 4.181 4.340 0.009 0.000 0.208 44 L C 2.774 179.602 176.870 -0.071 0.000 1.085 44 L CA 1.442 56.239 54.840 -0.073 0.000 0.755 44 L CB -0.596 41.445 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 4.189 4.470 0.009 0.000 0.229 45 S C 1.817 176.379 174.600 -0.064 0.000 1.030 45 S CA 1.255 59.420 58.200 -0.058 0.000 1.002 45 S CB -0.473 62.698 63.200 -0.048 0.000 0.829 45 S HN 0.503 nan 8.310 nan 0.000 0.467 46 Q N 0.886 120.646 119.800 -0.066 0.000 2.297 46 Q HA 0.034 4.379 4.340 0.009 0.000 0.208 46 Q C 1.787 177.745 176.000 -0.071 0.000 0.981 46 Q CA 1.425 57.190 55.803 -0.064 0.000 0.876 46 Q CB -0.535 28.166 28.738 -0.062 0.000 0.921 46 Q HN 0.982 nan 8.270 nan 0.000 0.446 47 I N -5.070 115.448 120.570 -0.086 0.000 3.856 47 I HA 0.464 4.639 4.170 0.009 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 0.370 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 1.822 110.558 108.800 -0.108 0.000 2.552 48 G HA2 -0.265 3.700 3.960 0.009 0.000 0.267 48 G HA3 -0.265 3.700 3.960 0.009 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 0.970 nan 8.290 nan 0.000 0.546 49 V N 0.225 120.051 119.914 -0.146 0.000 3.910 49 V HA -0.099 4.026 4.120 0.009 0.000 0.510 49 V C 0.621 176.683 176.094 -0.054 0.000 0.682 49 V CA 1.669 63.894 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 1.151 nan 8.190 nan 0.000 0.511 50 E N 3.152 123.333 120.200 -0.033 0.000 2.392 50 E HA 0.164 4.519 4.350 0.009 0.000 0.264 50 E C 0.601 177.209 176.600 0.014 0.000 1.024 50 E CA -0.130 56.264 56.400 -0.010 0.000 0.903 50 E CB 0.294 29.992 29.700 -0.002 0.000 0.963 50 E HN 0.665 nan 8.360 nan 0.000 0.432 51 N N 2.030 120.736 118.700 0.010 0.000 3.050 51 N HA 0.048 4.793 4.740 0.009 0.000 0.289 51 N C -1.189 174.343 175.510 0.036 0.000 1.209 51 N CA 0.087 53.149 53.050 0.020 0.000 1.154 51 N CB -0.018 38.469 38.487 -0.000 0.000 1.444 51 N HN 0.216 nan 8.380 nan 0.000 0.529 52 T N 0.334 114.922 114.554 0.058 0.000 2.912 52 T HA 0.176 4.531 4.350 0.009 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 1.329 70.240 68.868 0.072 0.000 1.077 52 T HN 0.330 nan 8.240 nan 0.000 0.531 53 E N 0.187 120.443 120.200 0.093 0.000 2.107 53 E HA -0.113 4.242 4.350 0.009 0.000 0.191 53 E C 2.019 178.697 176.600 0.130 0.000 0.982 53 E CA 0.550 57.020 56.400 0.118 0.000 0.809 53 E CB 0.155 29.925 29.700 0.116 0.000 0.756 53 E HN 0.464 nan 8.360 nan 0.000 0.459 54 E N 0.949 121.219 120.200 0.117 0.000 2.031 54 E HA -0.148 4.207 4.350 0.009 0.000 0.193 54 E C 1.796 178.494 176.600 0.164 0.000 0.994 54 E CA 0.778 57.255 56.400 0.128 0.000 0.800 54 E CB -0.180 29.584 29.700 0.106 0.000 0.752 54 E HN 0.187 nan 8.360 nan 0.000 0.447 55 N N 0.792 119.595 118.700 0.171 0.000 2.205 55 N HA -0.154 4.591 4.740 0.009 0.000 0.186 55 N C 1.849 177.517 175.510 0.262 0.000 1.015 55 N CA 0.805 54.009 53.050 0.256 0.000 0.862 55 N CB -0.234 38.383 38.487 0.216 0.000 0.986 55 N HN 0.179 nan 8.380 nan 0.000 0.429 56 R N 0.543 121.149 120.500 0.177 0.000 2.062 56 R HA 0.058 4.403 4.340 0.009 0.000 0.229 56 R C 2.271 178.640 176.300 0.116 0.000 1.128 56 R CA 0.572 56.757 56.100 0.142 0.000 0.960 56 R CB -0.200 30.171 30.300 0.118 0.000 0.855 56 R HN 0.191 nan 8.270 nan 0.000 0.432 57 R N 1.232 121.836 120.500 0.174 0.000 2.091 57 R HA -0.147 4.198 4.340 0.009 0.000 0.238 57 R C 2.251 178.658 176.300 0.179 0.000 1.136 57 R CA 1.403 57.659 56.100 0.260 0.000 0.959 57 R CB -0.337 30.112 30.300 0.248 0.000 0.856 57 R HN 0.177 nan 8.270 nan 0.000 0.437 58 L N -0.448 120.853 121.223 0.130 0.000 1.989 58 L HA -0.248 4.097 4.340 0.009 0.000 0.211 58 L C 2.554 179.263 176.870 -0.267 0.000 1.071 58 L CA 1.691 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 4.347 4.550 0.008 0.000 0.286 59 Y C 2.762 178.175 175.900 -0.812 0.000 1.145 59 Y CA 1.358 58.812 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 0.498 120.461 120.500 -0.895 0.000 2.127 60 R HA -0.218 4.127 4.340 0.009 0.000 0.238 60 R C 2.239 177.607 176.300 -1.554 0.000 1.134 60 R CA 1.616 56.904 56.100 -1.354 0.000 0.975 60 R CB -0.984 28.733 30.300 -0.971 0.000 0.865 60 R HN 0.591 nan 8.270 nan 0.000 0.447 61 Q N 0.759 120.040 119.800 -0.865 0.000 2.084 61 Q HA -0.100 4.245 4.340 0.009 0.000 0.202 61 Q C 1.993 177.705 176.000 -0.481 0.000 0.978 61 Q CA 1.404 56.929 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 3.814 4.120 0.009 0.000 0.251 62 V C 2.261 178.056 176.094 -0.497 0.000 1.063 62 V CA 1.678 63.674 62.300 -0.508 0.000 1.055 62 V CB -0.541 30.889 31.823 -0.655 0.000 0.657 62 V HN 0.395 nan 8.190 nan 0.000 0.455 63 L N -1.607 119.094 121.223 -0.871 0.000 2.049 63 L HA -0.037 4.308 4.340 0.009 0.000 0.203 63 L C 2.386 179.022 176.870 -0.390 0.000 1.074 63 L CA 1.273 55.585 54.840 -0.880 0.000 0.749 63 L CB -0.673 40.532 42.059 -1.424 0.000 0.907 63 L HN 0.244 nan 8.230 nan 0.000 0.439 64 F N 0.610 120.302 119.950 -0.431 0.000 2.546 64 F HA -0.103 4.429 4.527 0.008 0.000 0.298 64 F C 2.620 178.380 175.800 -0.066 0.000 1.120 64 F CA 0.673 58.525 58.000 -0.247 0.000 1.456 64 F CB -1.340 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 -0.738 115.010 115.700 0.080 0.000 2.631 65 S HA 0.451 4.926 4.470 0.009 0.000 0.217 65 S C 1.037 175.699 174.600 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 2.690 125.596 122.820 0.145 0.000 2.520 66 A HA 0.377 4.702 4.320 0.009 0.000 0.235 66 A C 0.570 178.211 177.584 0.094 0.000 1.065 66 A CA -0.069 52.053 52.037 0.142 0.000 0.764 66 A CB -0.178 18.959 19.000 0.229 0.000 1.002 66 A HN 0.664 nan 8.150 nan 0.000 0.502 67 D N 0.443 120.876 120.400 0.054 0.000 2.398 67 D HA 0.150 4.795 4.640 0.009 0.000 0.264 67 D C 0.175 176.493 176.300 0.030 0.000 1.263 67 D CA -0.122 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 -1.707 118.707 120.400 0.024 0.000 2.309 68 D HA -0.113 4.532 4.640 0.009 0.000 0.212 68 D C 1.803 178.106 176.300 0.005 0.000 0.968 68 D CA 0.641 54.652 54.000 0.018 0.000 0.882 68 D CB -0.216 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 0.035 120.531 120.500 -0.008 0.000 2.316 69 R HA 0.057 4.402 4.340 0.009 0.000 0.202 69 R C 1.691 177.967 176.300 -0.039 0.000 1.029 69 R CA 0.268 56.355 56.100 -0.021 0.000 1.018 69 R CB -0.383 29.900 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 4.051 4.120 0.009 0.000 0.259 70 V C 1.685 177.779 176.094 -0.001 0.000 1.116 70 V CA 1.306 63.575 62.300 -0.052 0.000 1.127 70 V CB -0.179 31.627 31.823 -0.029 0.000 0.742 70 V HN 0.314 nan 8.190 nan 0.000 0.474 71 K N 0.658 121.064 120.400 0.009 0.000 2.148 71 K HA -0.181 4.144 4.320 0.009 0.000 0.204 71 K C 2.029 178.635 176.600 0.010 0.000 1.050 71 K CA 1.658 57.955 56.287 0.016 0.000 0.942 71 K CB -0.099 32.410 32.500 0.015 0.000 0.724 71 K HN 0.619 nan 8.250 nan 0.000 0.446 72 K N 0.180 120.583 120.400 0.005 0.000 2.228 72 K HA -0.043 4.282 4.320 0.009 0.000 0.202 72 K C 1.860 178.470 176.600 0.017 0.000 1.051 72 K CA 1.361 57.652 56.287 0.007 0.000 0.960 72 K CB -0.003 32.499 32.500 0.004 0.000 0.743 72 K HN 0.258 nan 8.250 nan 0.000 0.458 73 C N -0.191 119.125 119.300 0.026 0.000 3.228 73 C HA 0.522 4.987 4.460 0.009 0.000 0.290 73 C C 0.356 175.416 174.990 0.117 0.000 1.301 73 C CA -1.009 58.055 59.018 0.076 0.000 1.703 73 C CB -0.246 27.532 27.740 0.064 0.000 2.141 73 C HN 0.215 nan 8.230 nan 0.000 0.656 74 I N 2.862 123.471 120.570 0.066 0.000 2.390 74 I HA 0.372 4.547 4.170 0.009 0.000 0.283 74 I C 1.309 177.428 176.117 0.003 0.000 1.016 74 I CA 0.017 61.355 61.300 0.063 0.000 1.151 74 I CB 0.683 38.757 38.000 0.123 0.000 1.293 74 I HN 0.354 nan 8.210 nan 0.000 0.458 75 G N 4.616 113.372 108.800 -0.075 0.000 2.539 75 G HA2 0.315 4.280 3.960 0.009 0.000 0.215 75 G HA3 0.315 4.280 3.960 0.009 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 4.450 3.960 0.009 0.000 0.293 76 G HA3 0.485 4.450 3.960 0.009 0.000 0.293 76 G C -2.079 172.935 174.900 0.190 0.000 1.437 76 G CA -0.402 44.727 45.100 0.048 0.000 0.852 76 G HN 0.375 nan 8.290 nan 0.000 0.499 77 V N 1.193 121.310 119.914 0.338 0.000 2.531 77 V HA 0.447 4.572 4.120 0.009 0.000 0.301 77 V C -0.191 176.058 176.094 0.258 0.000 1.034 77 V CA -0.589 61.840 62.300 0.214 0.000 0.865 77 V CB 1.600 33.432 31.823 0.016 0.000 0.995 77 V HN 0.663 nan 8.190 nan 0.000 0.424 78 I N 5.063 125.732 120.570 0.166 0.000 2.312 78 I HA 0.378 4.554 4.170 0.009 0.000 0.291 78 I C -0.523 175.602 176.117 0.013 0.000 1.031 78 I CA 0.037 61.385 61.300 0.080 0.000 1.293 78 I CB 0.568 38.643 38.000 0.125 0.000 1.403 78 I HN 0.397 nan 8.210 nan 0.000 0.484 79 F N 5.837 125.725 119.950 -0.103 0.000 2.377 79 F HA 0.356 4.888 4.527 0.008 0.000 0.328 79 F C 0.064 175.873 175.800 0.014 0.000 1.094 79 F CA -0.487 57.491 58.000 -0.036 0.000 1.093 79 F CB 0.948 39.855 39.000 -0.155 0.000 1.214 79 F HN 0.255 nan 8.300 nan 0.000 0.518 80 F N 1.648 121.690 119.950 0.153 0.000 2.404 80 F HA 0.258 4.790 4.527 0.008 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 0.116 0.000 1.087 80 F CB 0.534 39.594 39.000 0.100 0.000 1.143 80 F HN 0.638 nan 8.300 nan 0.000 0.491 81 H N 2.731 121.331 119.070 -0.784 0.000 2.275 81 H HA -0.309 4.253 4.556 0.009 0.000 0.287 81 H C 2.189 177.455 175.328 -0.104 0.000 1.097 81 H CA 2.887 58.662 56.048 -0.456 0.000 1.169 81 H CB -0.285 29.183 29.762 -0.492 0.000 1.349 81 H HN 0.848 nan 8.280 nan 0.000 0.501 82 E N -1.022 119.085 120.200 -0.155 0.000 2.055 82 E HA -0.286 4.069 4.350 0.009 0.000 0.209 82 E C 2.142 178.905 176.600 0.270 0.000 1.036 82 E CA 2.504 59.036 56.400 0.221 0.000 0.849 82 E CB -0.410 29.601 29.700 0.518 0.000 0.767 82 E HN 0.650 nan 8.360 nan 0.000 0.461 83 T N 1.536 116.325 114.554 0.392 0.000 2.737 83 T HA -0.203 4.152 4.350 0.009 0.000 0.269 83 T C 1.764 176.718 174.700 0.423 0.000 1.040 83 T CA 1.310 63.702 62.100 0.485 0.000 1.142 83 T CB -0.367 68.824 68.868 0.538 0.000 0.861 83 T HN 0.192 nan 8.240 nan 0.000 0.456 84 L N 0.150 121.435 121.223 0.103 0.000 2.447 84 L HA -0.047 4.299 4.340 0.009 0.000 0.225 84 L C 0.782 177.214 176.870 -0.729 0.000 1.148 84 L CA 1.526 56.068 54.840 -0.496 0.000 0.808 84 L CB -0.433 41.142 42.059 -0.807 0.000 0.928 84 L HN 0.351 nan 8.230 nan 0.000 0.448 85 Y N -1.851 118.400 120.300 -0.082 0.000 2.641 85 Y HA 0.342 4.897 4.550 0.008 0.000 0.248 85 Y C 0.742 176.613 175.900 -0.048 0.000 1.170 85 Y CA -0.707 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 0.896 120.752 119.800 0.093 0.000 2.212 86 Q HA 0.480 4.825 4.340 0.009 0.000 0.238 86 Q C -0.582 175.133 176.000 -0.476 0.000 0.955 86 Q CA -0.623 55.149 55.803 -0.052 0.000 0.906 86 Q CB 1.730 30.565 28.738 0.162 0.000 1.215 86 Q HN 0.158 nan 8.270 nan 0.000 0.478 87 K N 0.761 120.797 120.400 -0.607 0.000 2.395 87 K HA 0.224 4.549 4.320 0.009 0.000 0.247 87 K C -1.088 175.051 176.600 -0.769 0.000 0.973 87 K CA -0.870 55.001 56.287 -0.693 0.000 0.828 87 K CB 1.317 33.646 32.500 -0.285 0.000 1.272 87 K HN 0.625 nan 8.250 nan 0.000 0.439 88 D N -0.281 119.815 120.400 -0.506 0.000 2.414 88 D HA -0.003 4.642 4.640 0.009 0.000 0.251 88 D C 0.259 176.536 176.300 -0.037 0.000 1.252 88 D CA -0.156 53.788 54.000 -0.092 0.000 0.999 88 D CB 0.395 41.286 40.800 0.151 0.000 1.093 88 D HN 0.364 nan 8.370 nan 0.000 0.515 89 D N -0.916 119.509 120.400 0.042 0.000 2.309 89 D HA -0.117 4.528 4.640 0.009 0.000 0.212 89 D C 0.646 176.958 176.300 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 -0.047 118.664 118.700 0.018 0.000 2.336 90 N HA 0.076 4.821 4.740 0.009 0.000 0.189 90 N C 1.275 176.782 175.510 -0.005 0.000 1.113 90 N CA 0.638 53.696 53.050 0.014 0.000 0.858 90 N CB 1.082 39.584 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 3.711 3.960 0.009 0.000 0.248 91 G HA3 -0.255 3.711 3.960 0.009 0.000 0.248 91 G C -0.170 174.695 174.900 -0.058 0.000 0.991 91 G CA 0.032 45.105 45.100 -0.047 0.000 0.689 91 G HN 0.187 nan 8.290 nan 0.000 0.522 92 V N 1.386 121.264 119.914 -0.059 0.000 2.383 92 V HA 0.400 4.525 4.120 0.009 0.000 0.275 92 V C -1.633 174.401 176.094 -0.099 0.000 1.036 92 V CA -1.790 60.482 62.300 -0.047 0.000 0.889 92 V CB 1.600 33.426 31.823 0.004 0.000 0.985 92 V HN 0.090 nan 8.190 nan 0.000 0.459 93 P HA 0.045 nan 4.420 nan 0.000 0.260 93 P C 0.720 178.006 177.300 -0.022 0.000 1.185 93 P CA 0.495 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 -0.271 4.261 4.527 0.008 0.000 0.301 94 F C 2.246 177.981 175.800 -0.109 0.000 1.087 94 F CA 0.718 58.739 58.000 0.034 0.000 1.274 94 F CB -0.432 38.700 39.000 0.220 0.000 1.009 94 F HN 0.126 nan 8.300 nan 0.000 0.485 95 V N 0.019 119.897 119.914 -0.060 0.000 2.295 95 V HA -0.328 3.797 4.120 0.009 0.000 0.246 95 V C 2.328 178.345 176.094 -0.129 0.000 1.049 95 V CA 2.105 64.230 62.300 -0.291 0.000 1.024 95 V CB -0.652 30.894 31.823 -0.462 0.000 0.648 95 V HN 0.197 nan 8.190 nan 0.000 0.447 96 R N 0.651 121.103 120.500 -0.080 0.000 2.094 96 R HA -0.179 4.166 4.340 0.009 0.000 0.239 96 R C 2.348 178.647 176.300 -0.002 0.000 1.137 96 R CA 2.688 58.764 56.100 -0.040 0.000 0.943 96 R CB -1.368 28.916 30.300 -0.027 0.000 0.850 96 R HN 0.545 nan 8.270 nan 0.000 0.433 97 T N 0.919 115.496 114.554 0.039 0.000 2.580 97 T HA -0.184 4.171 4.350 0.009 0.000 0.265 97 T C 1.830 176.556 174.700 0.044 0.000 1.063 97 T CA 1.956 64.096 62.100 0.066 0.000 1.170 97 T CB -0.389 68.562 68.868 0.139 0.000 0.863 97 T HN 0.115 nan 8.240 nan 0.000 0.418 98 I N 1.432 122.014 120.570 0.021 0.000 2.194 98 I HA -0.216 3.959 4.170 0.009 0.000 0.246 98 I C 2.690 178.821 176.117 0.023 0.000 1.093 98 I CA 1.478 62.788 61.300 0.017 0.000 1.355 98 I CB -0.620 37.383 38.000 0.005 0.000 1.046 98 I HN 0.327 nan 8.210 nan 0.000 0.413 99 Q N -0.157 119.643 119.800 -0.000 0.000 2.084 99 Q HA -0.234 4.111 4.340 0.009 0.000 0.202 99 Q C 1.809 177.814 176.000 0.008 0.000 0.978 99 Q CA 1.645 57.447 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 0.678 121.085 120.400 0.011 0.000 2.178 100 D HA -0.113 4.532 4.640 0.009 0.000 0.201 100 D C 1.103 177.416 176.300 0.022 0.000 0.980 100 D CA 1.132 55.141 54.000 0.016 0.000 0.842 100 D CB -0.022 40.789 40.800 0.020 0.000 0.948 100 D HN 0.174 nan 8.370 nan 0.000 0.472 101 K N -0.336 120.081 120.400 0.029 0.000 2.525 101 K HA 0.141 4.466 4.320 0.009 0.000 0.192 101 K C 1.102 177.718 176.600 0.027 0.000 1.029 101 K CA 0.446 56.752 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 1.867 110.681 108.800 0.023 0.000 2.148 102 G HA2 -0.272 3.693 3.960 0.009 0.000 0.254 102 G HA3 -0.272 3.693 3.960 0.009 0.000 0.254 102 G C 0.192 175.106 174.900 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 0.679 121.270 120.570 0.036 0.000 2.581 103 I HA 0.350 4.526 4.170 0.009 0.000 0.288 103 I C 1.103 177.263 176.117 0.071 0.000 1.047 103 I CA -0.975 60.355 61.300 0.049 0.000 1.374 103 I CB 1.363 39.403 38.000 0.067 0.000 1.423 103 I HN -0.116 nan 8.210 nan 0.000 0.549 104 V N 6.201 126.169 119.914 0.090 0.000 2.649 104 V HA 0.177 4.302 4.120 0.009 0.000 0.292 104 V C 0.248 176.546 176.094 0.340 0.000 1.055 104 V CA -0.588 61.812 62.300 0.168 0.000 1.023 104 V CB 1.428 33.321 31.823 0.117 0.000 0.992 104 V HN 0.379 nan 8.190 nan 0.000 0.480 105 V N 3.212 123.284 119.914 0.262 0.000 2.472 105 V HA 0.855 4.980 4.120 0.009 0.000 0.290 105 V C 0.645 176.659 176.094 -0.133 0.000 1.037 105 V CA 0.075 62.455 62.300 0.132 0.000 0.908 105 V CB 1.326 33.065 31.823 -0.140 0.000 0.985 105 V HN 1.077 nan 8.190 nan 0.000 0.454 106 G N 3.613 112.127 108.800 -0.477 0.000 2.672 106 G HA2 0.806 4.772 3.960 0.009 0.000 0.292 106 G HA3 0.806 4.772 3.960 0.009 0.000 0.292 106 G C -1.715 172.866 174.900 -0.532 0.000 1.375 106 G CA -0.655 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 -1.142 119.140 120.570 -0.481 0.000 2.647 107 I HA 0.523 4.699 4.170 0.009 0.000 0.295 107 I C -0.109 175.900 176.117 -0.180 0.000 1.078 107 I CA -1.660 59.438 61.300 -0.336 0.000 1.048 107 I CB 2.124 39.724 38.000 -0.667 0.000 1.239 107 I HN 0.497 nan 8.210 nan 0.000 0.421 108 K N 3.201 123.551 120.400 -0.083 0.000 2.322 108 K HA 0.437 4.763 4.320 0.009 0.000 0.283 108 K C 0.481 177.070 176.600 -0.018 0.000 1.042 108 K CA -0.145 56.136 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 -0.018 119.915 119.914 0.031 0.000 3.612 109 V HA 0.077 4.202 4.120 0.009 0.000 0.268 109 V C 0.166 176.227 176.094 -0.055 0.000 1.365 109 V CA 0.216 62.583 62.300 0.112 0.000 1.044 109 V CB -0.563 31.456 31.823 0.328 0.000 0.820 109 V HN 0.890 nan 8.190 nan 0.000 0.444 110 D N 1.247 121.429 120.400 -0.365 0.000 2.400 110 D HA 0.075 4.720 4.640 0.009 0.000 0.238 110 D C 0.254 176.250 176.300 -0.505 0.000 1.157 110 D CA 0.040 53.454 54.000 -0.977 0.000 0.889 110 D CB 0.442 40.310 40.800 -1.553 0.000 1.199 110 D HN 0.299 nan 8.370 nan 0.000 0.436 111 K N 1.531 121.646 120.400 -0.476 0.000 2.981 111 K HA 0.410 4.735 4.320 0.009 0.000 0.213 111 K C 0.247 176.725 176.600 -0.203 0.000 1.154 111 K CA -0.239 55.910 56.287 -0.229 0.000 1.111 111 K CB 0.353 32.773 32.500 -0.133 0.000 0.975 111 K HN 0.777 nan 8.250 nan 0.000 0.462 112 G N 0.519 109.165 108.800 -0.256 0.000 2.730 112 G HA2 -0.228 3.737 3.960 0.009 0.000 0.686 112 G HA3 -0.228 3.737 3.960 0.009 0.000 0.686 112 G C -0.771 174.029 174.900 -0.168 0.000 1.343 112 G CA -0.751 44.244 45.100 -0.175 0.000 0.826 112 G HN 0.116 nan 8.290 nan 0.000 0.582 113 V N 0.859 120.708 119.914 -0.109 0.000 2.785 113 V HA 0.770 4.895 4.120 0.009 0.000 0.300 113 V C 0.917 176.989 176.094 -0.037 0.000 1.062 113 V CA 0.509 62.769 62.300 -0.067 0.000 1.029 113 V CB 1.427 33.222 31.823 -0.046 0.000 1.024 113 V HN 2.097 nan 8.190 nan 0.000 0.477 114 V N 3.269 123.175 119.914 -0.014 0.000 3.114 114 V HA 0.730 4.855 4.120 0.009 0.000 0.308 114 V C -2.962 173.136 176.094 0.007 0.000 1.168 114 V CA -2.669 59.630 62.300 -0.003 0.000 1.015 114 V CB 1.821 33.646 31.823 0.003 0.000 1.050 114 V HN 0.727 nan 8.190 nan 0.000 0.433 115 P HA 0.346 nan 4.420 nan 0.000 0.271 115 P C -0.743 176.565 177.300 0.014 0.000 1.216 115 P CA 0.064 63.170 63.100 0.010 0.000 0.771 115 P CB 0.366 32.070 31.700 0.007 0.000 0.864 116 L N 2.584 123.816 121.223 0.015 0.000 2.272 116 L HA 0.423 4.768 4.340 0.009 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 0.676 42.745 42.059 0.017 0.000 1.224 116 L HN 0.425 nan 8.230 nan 0.000 0.430 117 A N 2.538 125.366 122.820 0.013 0.000 2.565 117 A HA 0.391 4.716 4.320 0.009 0.000 0.237 117 A C 1.306 178.897 177.584 0.011 0.000 1.053 117 A CA 0.900 52.943 52.037 0.011 0.000 0.755 117 A CB 0.009 19.015 19.000 0.011 0.000 0.980 117 A HN 1.138 nan 8.150 nan 0.000 0.506 118 G N 1.361 110.167 108.800 0.010 0.000 2.176 118 G HA2 -0.130 3.835 3.960 0.009 0.000 0.253 118 G HA3 -0.130 3.835 3.960 0.009 0.000 0.253 118 G C 0.492 175.398 174.900 0.010 0.000 0.979 118 G CA 1.149 46.254 45.100 0.010 0.000 0.641 118 G HN 2.213 nan 8.290 nan 0.000 0.530 119 T N -2.568 111.992 114.554 0.010 0.000 2.938 119 T HA 0.587 4.942 4.350 0.009 0.000 0.285 119 T C -0.382 174.324 174.700 0.010 0.000 1.028 119 T CA 0.116 62.222 62.100 0.011 0.000 1.005 119 T CB 2.270 71.145 68.868 0.012 0.000 1.157 119 T HN 0.011 nan 8.240 nan 0.000 0.550 120 D N 0.308 120.714 120.400 0.010 0.000 2.619 120 D HA 0.303 4.948 4.640 0.009 0.000 0.224 120 D C 1.452 177.758 176.300 0.010 0.000 1.133 120 D CA 0.586 54.592 54.000 0.010 0.000 1.017 120 D CB -1.057 39.749 40.800 0.010 0.000 1.077 120 D HN 1.111 nan 8.370 nan 0.000 0.503 121 G N 2.491 111.297 108.800 0.010 0.000 2.249 121 G HA2 -0.289 3.676 3.960 0.009 0.000 0.273 121 G HA3 -0.289 3.676 3.960 0.009 0.000 0.273 121 G C 0.205 175.111 174.900 0.010 0.000 1.036 121 G CA 0.322 45.428 45.100 0.010 0.000 0.824 121 G HN 0.536 nan 8.290 nan 0.000 0.504 122 E N -0.338 119.868 120.200 0.011 0.000 2.280 122 E HA 0.691 5.046 4.350 0.009 0.000 0.261 122 E C 0.795 177.402 176.600 0.013 0.000 1.088 122 E CA 0.021 56.428 56.400 0.012 0.000 0.915 122 E CB 1.167 30.874 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 4.983 4.350 0.009 0.000 0.283 123 T C -0.218 174.499 174.700 0.028 0.000 1.019 123 T CA -0.723 61.388 62.100 0.017 0.000 1.039 123 T CB 1.896 70.770 68.868 0.011 0.000 1.374 123 T HN 0.451 nan 8.240 nan 0.000 0.523 124 T N -1.010 113.565 114.554 0.036 0.000 2.731 124 T HA 0.649 5.004 4.350 0.009 0.000 0.300 124 T C -1.573 173.170 174.700 0.070 0.000 1.283 124 T CA -0.455 61.684 62.100 0.065 0.000 1.005 124 T CB 1.546 70.455 68.868 0.067 0.000 1.420 124 T HN 0.910 nan 8.240 nan 0.000 0.503 125 T N 2.096 116.738 114.554 0.146 0.000 2.887 125 T HA 0.634 4.989 4.350 0.009 0.000 0.288 125 T C -0.853 173.956 174.700 0.181 0.000 1.021 125 T CA -0.772 61.382 62.100 0.090 0.000 1.000 125 T CB 1.588 70.490 68.868 0.056 0.000 1.034 125 T HN 0.738 nan 8.240 nan 0.000 0.467 126 Q N 0.476 120.261 119.800 -0.024 0.000 2.297 126 Q HA 0.797 5.142 4.340 0.009 0.000 0.269 126 Q C 0.419 176.337 176.000 -0.136 0.000 1.051 126 Q CA -1.129 54.707 55.803 0.054 0.000 0.869 126 Q CB 1.790 30.540 28.738 0.019 0.000 1.346 126 Q HN 0.864 nan 8.270 nan 0.000 0.457 127 G N -0.115 108.757 108.800 0.119 0.000 3.254 127 G HA2 -0.157 3.808 3.960 0.009 0.000 0.219 127 G HA3 -0.157 3.808 3.960 0.009 0.000 0.219 127 G C 0.574 175.696 174.900 0.370 0.000 0.964 127 G CA -0.029 45.121 45.100 0.082 0.000 0.823 127 G HN 0.499 nan 8.290 nan 0.000 0.579 128 L N 1.117 122.623 121.223 0.472 0.000 2.131 128 L HA 0.086 4.431 4.340 0.009 0.000 0.210 128 L C 0.512 177.480 176.870 0.163 0.000 1.092 128 L CA 0.790 55.803 54.840 0.289 0.000 0.759 128 L CB -0.396 41.768 42.059 0.175 0.000 0.903 128 L HN 0.105 nan 8.230 nan 0.000 0.435 129 D N 0.904 121.379 120.400 0.126 0.000 2.434 129 D HA 0.177 4.822 4.640 0.009 0.000 0.252 129 D C 1.261 177.596 176.300 0.059 0.000 1.185 129 D CA 1.183 55.227 54.000 0.073 0.000 0.886 129 D CB 0.860 41.690 40.800 0.050 0.000 1.148 129 D HN 0.310 nan 8.370 nan 0.000 0.483 130 G N 2.185 111.010 108.800 0.042 0.000 2.196 130 G HA2 -0.369 3.596 3.960 0.009 0.000 0.268 130 G HA3 -0.369 3.596 3.960 0.009 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 1.252 122.523 121.223 0.079 0.000 2.081 131 L HA 0.023 4.368 4.340 0.009 0.000 0.212 131 L C 2.730 179.644 176.870 0.073 0.000 1.080 131 L CA 3.166 58.076 54.840 0.117 0.000 0.754 131 L CB -0.781 41.401 42.059 0.206 0.000 0.893 131 L HN 0.370 nan 8.230 nan 0.000 0.433 132 S N -0.993 114.735 115.700 0.047 0.000 2.356 132 S HA -0.202 4.273 4.470 0.009 0.000 0.223 132 S C 1.834 176.433 174.600 -0.001 0.000 1.032 132 S CA 1.468 59.684 58.200 0.025 0.000 1.005 132 S CB -0.210 63.001 63.200 0.017 0.000 0.867 132 S HN 0.594 nan 8.310 nan 0.000 0.449 133 E N 1.067 121.256 120.200 -0.019 0.000 2.077 133 E HA -0.064 4.291 4.350 0.009 0.000 0.193 133 E C 2.313 178.853 176.600 -0.099 0.000 0.989 133 E CA 1.126 57.498 56.400 -0.048 0.000 0.800 133 E CB -0.224 29.446 29.700 -0.049 0.000 0.746 133 E HN 0.474 nan 8.360 nan 0.000 0.452 134 R N -0.269 120.154 120.500 -0.128 0.000 2.081 134 R HA -0.088 4.258 4.340 0.009 0.000 0.235 134 R C 2.445 178.550 176.300 -0.326 0.000 1.131 134 R CA 1.422 57.335 56.100 -0.311 0.000 0.960 134 R CB -0.728 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 -0.047 0.000 2.432 135 C HA -0.084 4.381 4.460 0.009 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 -0.277 4.049 4.320 0.009 0.000 0.220 136 A C 2.166 179.743 177.584 -0.011 0.000 1.185 136 A CA 1.989 54.023 52.037 -0.005 0.000 0.639 136 A CB -0.601 18.388 19.000 -0.017 0.000 0.820 136 A HN 0.641 nan 8.150 nan 0.000 0.451 137 Q N -1.092 118.666 119.800 -0.070 0.000 2.016 137 Q HA -0.130 4.215 4.340 0.009 0.000 0.200 137 Q C 1.977 178.003 176.000 0.044 0.000 0.978 137 Q CA 1.813 57.578 55.803 -0.064 0.000 0.833 137 Q CB -0.526 28.106 28.738 -0.177 0.000 0.895 137 Q HN 0.881 nan 8.270 nan 0.000 0.427 138 Y N 0.572 120.902 120.300 0.050 0.000 2.165 138 Y HA -0.305 4.249 4.550 0.008 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 -0.025 38.441 38.460 0.010 0.000 0.978 138 Y HN 0.092 nan 8.280 nan 0.000 0.513 139 K N 1.359 121.847 120.400 0.148 0.000 2.026 139 K HA -0.200 4.126 4.320 0.009 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 -0.268 32.265 32.500 0.056 0.000 0.713 139 K HN 0.019 nan 8.250 nan 0.000 0.439 140 K N -0.117 120.308 120.400 0.041 0.000 2.360 140 K HA -0.124 4.201 4.320 0.009 0.000 0.201 140 K C 0.181 176.793 176.600 0.019 0.000 1.046 140 K CA 1.544 57.846 56.287 0.025 0.000 0.940 140 K CB 0.066 32.580 32.500 0.023 0.000 0.748 140 K HN 0.232 nan 8.250 nan 0.000 0.465 141 D N -1.323 119.093 120.400 0.027 0.000 2.368 141 D HA 0.122 4.767 4.640 0.009 0.000 0.218 141 D C 0.701 176.929 176.300 -0.120 0.000 1.112 141 D CA 0.625 54.609 54.000 -0.027 0.000 0.834 141 D CB 1.154 41.958 40.800 0.007 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 3.831 3.960 0.009 0.000 0.206 142 G HA3 -0.134 3.831 3.960 0.009 0.000 0.206 142 G C 0.500 175.327 174.900 -0.122 0.000 0.995 142 G CA -0.051 44.980 45.100 -0.114 0.000 0.651 142 G HN 0.545 nan 8.290 nan 0.000 0.511 143 A N 0.076 122.827 122.820 -0.114 0.000 2.327 143 A HA 0.670 4.995 4.320 0.009 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 -0.053 120.382 120.400 0.057 0.000 2.514 144 D HA 0.214 4.859 4.640 0.009 0.000 0.225 144 D C -0.585 175.873 176.300 0.263 0.000 1.159 144 D CA 0.725 54.814 54.000 0.150 0.000 0.823 144 D CB 0.471 41.370 40.800 0.165 0.000 1.097 144 D HN 0.551 nan 8.370 nan 0.000 0.519 145 F N 0.123 120.095 119.950 0.036 0.000 2.668 145 F HA 0.768 5.300 4.527 0.007 0.000 0.309 145 F C -1.677 174.175 175.800 0.087 0.000 1.117 145 F CA -1.292 56.741 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 2.052 124.961 122.820 0.147 0.000 2.486 146 A HA 0.843 5.168 4.320 0.009 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 21.312 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 4.790 4.320 0.009 0.000 0.253 147 K C -2.115 174.536 176.600 0.085 0.000 0.933 147 K CA -0.433 55.995 56.287 0.235 0.000 0.801 147 K CB 1.853 34.447 32.500 0.156 0.000 1.271 147 K HN 0.760 nan 8.250 nan 0.000 0.430 148 W N 5.902 127.012 121.300 -0.317 0.000 2.830 148 W HA 0.386 5.054 4.660 0.013 0.000 0.335 148 W C -1.707 174.640 176.519 -0.287 0.000 1.043 148 W CA -0.683 56.323 57.345 -0.565 0.000 1.239 148 W CB 1.470 30.002 29.460 -1.547 0.000 1.378 148 W HN 0.715 nan 8.180 nan 0.000 0.456 149 R N 5.359 125.735 120.500 -0.206 0.000 2.265 149 R HA 0.579 4.924 4.340 0.009 0.000 0.328 149 R C -1.015 175.274 176.300 -0.018 0.000 0.969 149 R CA -0.011 56.063 56.100 -0.043 0.000 0.832 149 R CB 0.709 30.973 30.300 -0.060 0.000 1.139 149 R HN 0.438 nan 8.270 nan 0.000 0.457 150 C N 3.482 122.851 119.300 0.115 0.000 2.358 150 C HA 0.644 5.109 4.460 0.009 0.000 0.354 150 C C -0.475 174.544 174.990 0.049 0.000 1.183 150 C CA -0.525 58.560 59.018 0.110 0.000 2.150 150 C CB 1.518 29.346 27.740 0.146 0.000 2.361 150 C HN 0.564 nan 8.230 nan 0.000 0.535 151 V N 3.717 123.651 119.914 0.034 0.000 2.525 151 V HA 0.486 4.611 4.120 0.009 0.000 0.299 151 V C -0.399 175.706 176.094 0.018 0.000 1.034 151 V CA -0.260 62.053 62.300 0.021 0.000 0.863 151 V CB 1.322 33.151 31.823 0.011 0.000 0.999 151 V HN 0.670 nan 8.190 nan 0.000 0.423 152 L N 3.823 125.054 121.223 0.014 0.000 2.322 152 L HA 0.734 5.079 4.340 0.009 0.000 0.269 152 L C -0.217 176.652 176.870 -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 1.936 122.331 120.400 -0.007 0.000 2.426 153 K HA 0.590 4.916 4.320 0.009 0.000 0.251 153 K C -1.567 175.009 176.600 -0.039 0.000 0.941 153 K CA -0.596 55.684 56.287 -0.011 0.000 0.808 153 K CB 2.241 34.744 32.500 0.005 0.000 1.265 153 K HN 0.514 nan 8.250 nan 0.000 0.432 154 I N 2.903 123.428 120.570 -0.076 0.000 2.354 154 I HA 0.235 4.410 4.170 0.009 0.000 0.292 154 I C 0.050 176.128 176.117 -0.065 0.000 0.989 154 I CA -0.290 60.922 61.300 -0.148 0.000 1.188 154 I CB 1.724 39.451 38.000 -0.455 0.000 1.342 154 I HN 0.766 nan 8.210 nan 0.000 0.457 155 S N 3.605 119.284 115.700 -0.035 0.000 2.727 155 S HA 0.229 4.704 4.470 0.009 0.000 0.278 155 S C 0.621 175.222 174.600 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 -0.188 4.167 4.350 0.009 0.000 0.199 156 E C 0.549 177.150 176.600 0.002 0.000 1.004 156 E CA 1.398 57.802 56.400 0.007 0.000 0.813 156 E CB -0.079 29.627 29.700 0.010 0.000 0.736 156 E HN 0.572 nan 8.360 nan 0.000 0.468 157 R N -0.755 119.748 120.500 0.004 0.000 2.672 157 R HA 0.146 4.492 4.340 0.009 0.000 0.228 157 R C 0.191 176.495 176.300 0.006 0.000 1.501 157 R CA 0.201 56.304 56.100 0.006 0.000 1.514 157 R CB -0.078 30.227 30.300 0.008 0.000 1.489 157 R HN -0.034 nan 8.270 nan 0.000 0.747 158 T N -2.466 112.090 114.554 0.002 0.000 3.156 158 T HA 0.246 4.601 4.350 0.009 0.000 0.236 158 T C -1.909 172.793 174.700 0.003 0.000 0.978 158 T CA -0.167 61.934 62.100 0.001 0.000 1.240 158 T CB -0.901 67.964 68.868 -0.005 0.000 0.951 158 T HN 0.132 nan 8.240 nan 0.000 0.420 159 P HA 0.254 nan 4.420 nan 0.000 0.262 159 P C -0.055 177.253 177.300 0.013 0.000 1.455 159 P CA -0.084 63.018 63.100 0.003 0.000 1.217 159 P CB -0.389 31.311 31.700 -0.000 0.000 1.625 160 S N 1.880 117.588 115.700 0.012 0.000 2.601 160 S HA 0.497 4.972 4.470 0.009 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 64.472 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 -0.170 4.155 4.320 0.009 0.000 0.220 161 A C 2.028 179.620 177.584 0.012 0.000 1.198 161 A CA 2.050 54.096 52.037 0.015 0.000 0.647 161 A CB -1.173 17.837 19.000 0.016 0.000 0.825 161 A HN 0.979 nan 8.150 nan 0.000 0.456 162 L N -0.406 120.825 121.223 0.013 0.000 1.989 162 L HA -0.089 4.256 4.340 0.009 0.000 0.211 162 L C 2.760 179.638 176.870 0.013 0.000 1.071 162 L CA 2.526 57.373 54.840 0.013 0.000 0.749 162 L CB -1.079 40.989 42.059 0.014 0.000 0.890 162 L HN 0.378 nan 8.230 nan 0.000 0.431 163 A N -0.406 122.421 122.820 0.013 0.000 1.940 163 A HA -0.215 4.110 4.320 0.009 0.000 0.219 163 A C 2.283 179.872 177.584 0.009 0.000 1.176 163 A CA 2.307 54.352 52.037 0.013 0.000 0.631 163 A CB -0.922 18.085 19.000 0.012 0.000 0.814 163 A HN 0.570 nan 8.150 nan 0.000 0.446 164 I N -0.778 119.795 120.570 0.005 0.000 2.233 164 I HA -0.175 4.000 4.170 0.009 0.000 0.243 164 I C 2.502 178.615 176.117 -0.005 0.000 1.093 164 I CA 1.124 62.422 61.300 -0.002 0.000 1.380 164 I CB -0.368 37.630 38.000 -0.002 0.000 1.067 164 I HN 0.478 nan 8.210 nan 0.000 0.413 165 L N 1.085 122.309 121.223 0.001 0.000 1.944 165 L HA -0.209 4.137 4.340 0.009 0.000 0.218 165 L C 1.561 178.430 176.870 -0.002 0.000 1.075 165 L CA 1.566 56.407 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 -0.144 120.059 120.200 0.005 0.000 2.416 166 E HA 0.005 4.360 4.350 0.009 0.000 0.254 166 E C 0.731 177.331 176.600 0.001 0.000 1.241 166 E CA 0.565 56.969 56.400 0.007 0.000 0.969 166 E CB 0.510 30.222 29.700 0.020 0.000 0.999 166 E HN 0.487 nan 8.360 nan 0.000 0.481 167 N N -0.300 118.404 118.700 0.006 0.000 2.405 167 N HA -0.338 4.407 4.740 0.009 0.000 0.218 167 N C 1.169 176.650 175.510 -0.048 0.000 0.237 167 N CA 2.342 55.399 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 0.925 123.712 122.820 -0.055 0.000 1.908 168 A HA -0.156 4.169 4.320 0.009 0.000 0.218 168 A C 1.966 179.466 177.584 -0.139 0.000 1.181 168 A CA 2.557 54.538 52.037 -0.093 0.000 0.627 168 A CB -0.734 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 4.633 4.740 0.009 0.000 0.184 169 N C 1.486 176.830 175.510 -0.276 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 1.041 120.840 119.914 -0.192 0.000 2.295 170 V HA -0.222 3.903 4.120 0.009 0.000 0.246 170 V C 2.356 178.159 176.094 -0.485 0.000 1.049 170 V CA 1.385 63.527 62.300 -0.264 0.000 1.024 170 V CB -0.809 30.961 31.823 -0.088 0.000 0.648 170 V HN 0.317 nan 8.190 nan 0.000 0.447 171 L N 0.392 121.382 121.223 -0.388 0.000 1.990 171 L HA -0.229 4.116 4.340 0.009 0.000 0.213 171 L C 2.842 179.528 176.870 -0.307 0.000 1.072 171 L CA 1.861 56.490 54.840 -0.351 0.000 0.755 171 L CB -0.910 41.036 42.059 -0.189 0.000 0.889 171 L HN 0.381 nan 8.230 nan 0.000 0.432 172 A N -0.401 122.190 122.820 -0.382 0.000 1.908 172 A HA -0.220 4.105 4.320 0.009 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 -1.654 118.500 120.500 -0.578 0.000 2.070 173 R HA -0.180 4.165 4.340 0.009 0.000 0.232 173 R C 2.202 178.341 176.300 -0.267 0.000 1.138 173 R CA 1.912 57.800 56.100 -0.353 0.000 0.936 173 R CB -1.057 29.082 30.300 -0.268 0.000 0.839 173 R HN 0.771 nan 8.270 nan 0.000 0.429 174 Y N 1.249 121.226 120.300 -0.537 0.000 2.081 174 Y HA -0.299 4.254 4.550 0.005 0.000 0.280 174 Y C 2.203 177.957 175.900 -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 -0.146 122.248 122.820 -0.709 0.000 1.865 175 A HA -0.257 4.068 4.320 0.009 0.000 0.217 175 A C 2.565 179.948 177.584 -0.335 0.000 1.191 175 A CA 2.409 54.058 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 -0.407 115.170 115.700 -0.205 0.000 2.365 176 S HA -0.177 4.298 4.470 0.009 0.000 0.225 176 S C 1.895 176.452 174.600 -0.072 0.000 1.039 176 S CA 1.725 59.878 58.200 -0.078 0.000 1.033 176 S CB -0.588 62.608 63.200 -0.007 0.000 0.887 176 S HN 0.477 nan 8.310 nan 0.000 0.447 177 I N 0.738 121.251 120.570 -0.095 0.000 2.226 177 I HA -0.205 3.970 4.170 0.009 0.000 0.245 177 I C 2.586 178.674 176.117 -0.049 0.000 1.100 177 I CA 0.867 62.139 61.300 -0.047 0.000 1.374 177 I CB -0.613 37.379 38.000 -0.014 0.000 1.057 177 I HN 0.420 nan 8.210 nan 0.000 0.413 178 C N 0.485 119.714 119.300 -0.119 0.000 2.436 178 C HA -0.179 4.286 4.460 0.009 0.000 0.277 178 C C 2.889 177.854 174.990 -0.042 0.000 1.241 178 C CA 0.910 59.879 59.018 -0.082 0.000 1.721 178 C CB -1.106 26.514 27.740 -0.200 0.000 2.043 178 C HN 0.520 nan 8.230 nan 0.000 0.472 179 Q N 0.528 120.293 119.800 -0.058 0.000 2.135 179 Q HA -0.255 4.090 4.340 0.009 0.000 0.204 179 Q C 2.202 178.195 176.000 -0.011 0.000 0.981 179 Q CA 1.758 57.553 55.803 -0.014 0.000 0.856 179 Q CB -0.413 28.330 28.738 0.008 0.000 0.902 179 Q HN 0.835 nan 8.270 nan 0.000 0.425 180 Q N -0.147 119.646 119.800 -0.013 0.000 2.515 180 Q HA -0.028 4.318 4.340 0.009 0.000 0.212 180 Q C 0.666 176.664 176.000 -0.004 0.000 0.970 180 Q CA 0.684 56.481 55.803 -0.009 0.000 0.941 180 Q CB 0.136 28.872 28.738 -0.002 0.000 0.998 180 Q HN 0.183 nan 8.270 nan 0.000 0.518 181 N N 0.254 118.956 118.700 0.003 0.000 2.282 181 N HA 0.125 4.870 4.740 0.009 0.000 0.240 181 N C -0.024 175.499 175.510 0.022 0.000 1.182 181 N CA 0.645 53.703 53.050 0.014 0.000 0.874 181 N CB 1.352 39.855 38.487 0.025 0.000 1.126 181 N HN 0.479 nan 8.380 nan 0.000 0.516 182 G N 1.500 110.309 108.800 0.015 0.000 2.249 182 G HA2 -0.265 3.701 3.960 0.009 0.000 0.273 182 G HA3 -0.265 3.701 3.960 0.009 0.000 0.273 182 G C -0.061 174.867 174.900 0.047 0.000 1.036 182 G CA 0.135 45.249 45.100 0.024 0.000 0.824 182 G HN 0.366 nan 8.290 nan 0.000 0.504 183 I N 0.283 120.883 120.570 0.051 0.000 2.447 183 I HA 0.267 4.442 4.170 0.009 0.000 0.287 183 I C 0.558 176.723 176.117 0.080 0.000 1.023 183 I CA -1.143 60.204 61.300 0.079 0.000 1.083 183 I CB 2.065 40.116 38.000 0.086 0.000 1.245 183 I HN -0.128 nan 8.210 nan 0.000 0.434 184 V N 9.042 129.035 119.914 0.132 0.000 2.529 184 V HA 0.147 4.272 4.120 0.009 0.000 0.292 184 V C -1.944 174.236 176.094 0.144 0.000 1.028 184 V CA -0.884 61.491 62.300 0.125 0.000 1.074 184 V CB 0.573 32.474 31.823 0.131 0.000 0.958 184 V HN 0.553 nan 8.190 nan 0.000 0.481 185 P HA 0.452 nan 4.420 nan 0.000 0.298 185 P C -0.800 176.590 177.300 0.151 0.000 1.314 185 P CA -0.548 62.562 63.100 0.015 0.000 0.854 185 P CB 1.573 33.015 31.700 -0.431 0.000 1.019 186 I N 3.431 124.201 120.570 0.333 0.000 2.304 186 I HA 0.159 4.334 4.170 0.009 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 1.421 39.584 38.000 0.272 0.000 1.390 186 I HN 0.014 nan 8.210 nan 0.000 0.475 187 V N 6.784 126.807 119.914 0.183 0.000 2.372 187 V HA 0.104 4.229 4.120 0.009 0.000 0.261 187 V C 0.450 176.591 176.094 0.078 0.000 1.055 187 V CA -0.298 62.091 62.300 0.149 0.000 0.930 187 V CB 0.768 32.582 31.823 -0.016 0.000 1.031 187 V HN 0.715 nan 8.190 nan 0.000 0.479 188 E N 8.452 128.718 120.200 0.109 0.000 2.173 188 E HA 0.324 4.679 4.350 0.009 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 1.507 31.262 29.700 0.093 0.000 1.177 188 E HN 0.459 nan 8.360 nan 0.000 0.430 189 P HA 0.165 nan 4.420 nan 0.000 0.227 189 P C -0.814 176.500 177.300 0.024 0.000 1.815 189 P CA -0.286 62.824 63.100 0.017 0.000 1.134 189 P CB 0.256 31.943 31.700 -0.022 0.000 1.795 190 E N 3.665 123.886 120.200 0.036 0.000 2.217 190 E HA 0.188 4.543 4.350 0.009 0.000 0.279 190 E C -0.421 176.194 176.600 0.026 0.000 1.068 190 E CA -0.515 55.907 56.400 0.037 0.000 0.882 190 E CB 0.397 30.122 29.700 0.042 0.000 1.039 190 E HN 0.404 nan 8.360 nan 0.000 0.418 191 I N 7.055 127.638 120.570 0.022 0.000 2.281 191 I HA 0.106 4.281 4.170 0.009 0.000 0.293 191 I C 0.321 176.442 176.117 0.007 0.000 1.085 191 I CA -0.504 60.799 61.300 0.005 0.000 1.257 191 I CB 0.396 38.392 38.000 -0.006 0.000 1.430 191 I HN 0.486 nan 8.210 nan 0.000 0.489 192 L N 8.334 129.563 121.223 0.009 0.000 2.516 192 L HA -0.018 4.327 4.340 0.009 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 0.014 nan 4.420 nan 0.000 0.239 193 P C -0.492 176.719 177.300 -0.148 0.000 1.188 193 P CA 0.160 63.137 63.100 -0.204 0.000 0.794 193 P CB 0.167 31.458 31.700 -0.682 0.000 0.937 194 D N 1.106 121.509 120.400 0.006 0.000 2.571 194 D HA 0.291 4.937 4.640 0.009 0.000 0.231 194 D C 1.292 177.687 176.300 0.159 0.000 1.133 194 D CA 1.555 55.624 54.000 0.115 0.000 0.862 194 D CB 0.176 41.049 40.800 0.121 0.000 1.179 194 D HN 0.183 nan 8.370 nan 0.000 0.474 195 G N 1.893 110.756 108.800 0.105 0.000 2.355 195 G HA2 -0.004 3.961 3.960 0.009 0.000 0.619 195 G HA3 -0.004 3.961 3.960 0.009 0.000 0.619 195 G C -0.627 174.252 174.900 -0.034 0.000 1.337 195 G CA -0.216 44.958 45.100 0.123 0.000 0.993 195 G HN 0.488 nan 8.290 nan 0.000 0.599 196 D N -0.817 119.582 120.400 -0.001 0.000 2.501 196 D HA 0.109 4.754 4.640 0.009 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 0.233 119.308 119.070 0.008 0.000 2.690 197 H HA 0.245 4.808 4.556 0.011 0.000 0.365 197 H C 0.123 175.458 175.328 0.010 0.000 1.142 197 H CA -0.242 55.810 56.048 0.007 0.000 1.417 197 H CB 0.991 30.750 29.762 -0.004 0.000 1.446 197 H HN 0.098 nan 8.280 nan 0.000 0.599 198 D N 1.966 122.427 120.400 0.101 0.000 2.423 198 D HA -0.052 4.593 4.640 0.009 0.000 0.255 198 D C 1.326 177.643 176.300 0.028 0.000 1.174 198 D CA -0.808 53.240 54.000 0.080 0.000 1.008 198 D CB 1.528 42.424 40.800 0.160 0.000 1.101 198 D HN 0.454 nan 8.370 nan 0.000 0.516 199 L N 0.824 121.950 121.223 -0.162 0.000 2.013 199 L HA -0.232 4.113 4.340 0.009 0.000 0.212 199 L C 2.381 179.231 176.870 -0.033 0.000 1.073 199 L CA 2.068 56.746 54.840 -0.270 0.000 0.753 199 L CB -0.737 40.923 42.059 -0.665 0.000 0.890 199 L HN 0.476 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 4.020 4.320 0.009 0.000 0.218 200 K C 2.309 178.967 176.600 0.098 0.000 1.054 200 K CA 2.316 58.651 56.287 0.081 0.000 0.941 200 K CB -0.388 32.163 32.500 0.084 0.000 0.720 200 K HN 0.286 nan 8.250 nan 0.000 0.449 201 R N 0.619 121.174 120.500 0.091 0.000 2.091 201 R HA -0.190 4.156 4.340 0.009 0.000 0.238 201 R C 2.532 178.891 176.300 0.099 0.000 1.136 201 R CA 1.903 58.056 56.100 0.089 0.000 0.959 201 R CB -0.644 29.699 30.300 0.071 0.000 0.856 201 R HN 0.429 nan 8.270 nan 0.000 0.437 202 C N 0.615 119.974 119.300 0.099 0.000 2.425 202 C HA -0.087 4.378 4.460 0.009 0.000 0.277 202 C C 2.731 177.755 174.990 0.056 0.000 1.280 202 C CA 1.209 60.259 59.018 0.054 0.000 1.744 202 C CB -0.859 26.940 27.740 0.099 0.000 1.989 202 C HN 0.620 nan 8.230 nan 0.000 0.491 203 Q N -1.363 118.480 119.800 0.072 0.000 2.050 203 Q HA -0.224 4.121 4.340 0.009 0.000 0.202 203 Q C 2.078 178.130 176.000 0.085 0.000 0.980 203 Q CA 2.132 57.977 55.803 0.070 0.000 0.840 203 Q CB -0.506 28.276 28.738 0.073 0.000 0.898 203 Q HN 0.866 nan 8.270 nan 0.000 0.424 204 Y N 0.556 120.861 120.300 0.008 0.000 2.053 204 Y HA -0.314 4.241 4.550 0.010 0.000 0.277 204 Y C 2.129 178.027 175.900 -0.002 0.000 1.159 204 Y CA 2.044 60.149 58.100 0.007 0.000 1.125 204 Y CB -0.495 37.968 38.460 0.005 0.000 0.969 204 Y HN -0.060 nan 8.280 nan 0.000 0.492 205 V N -0.588 119.425 119.914 0.164 0.000 2.332 205 V HA -0.371 3.754 4.120 0.009 0.000 0.248 205 V C 2.297 178.374 176.094 -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 -0.482 114.065 114.554 -0.011 0.000 2.720 206 T HA -0.223 4.132 4.350 0.009 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 0.466 120.627 120.200 -0.066 0.000 2.051 207 E HA -0.128 4.227 4.350 0.009 0.000 0.192 207 E C 2.466 178.996 176.600 -0.117 0.000 0.991 207 E CA 0.815 57.162 56.400 -0.088 0.000 0.799 207 E CB 0.032 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 4.236 4.320 0.009 0.000 0.206 208 K C 2.258 178.814 176.600 -0.073 0.000 1.050 208 K CA 0.691 56.882 56.287 -0.161 0.000 0.935 208 K CB -0.632 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 2.143 122.024 119.914 -0.055 0.000 2.261 209 V HA -0.229 3.896 4.120 0.009 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 -0.486 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 4.144 4.340 0.009 0.000 0.210 210 L C 2.770 179.693 176.870 0.087 0.000 1.073 210 L CA 1.676 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 4.065 4.320 0.009 0.000 0.220 211 A C 2.487 180.100 177.584 0.047 0.000 1.177 211 A CA 2.105 54.176 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 -0.815 122.010 122.820 0.008 0.000 1.872 212 A HA 0.092 4.417 4.320 0.009 0.000 0.214 212 A C 2.207 179.772 177.584 -0.033 0.000 1.187 212 A CA 1.497 53.530 52.037 -0.008 0.000 0.614 212 A CB -0.917 18.072 19.000 -0.019 0.000 0.826 212 A HN 0.398 nan 8.150 nan 0.000 0.442 213 V N -1.283 118.585 119.914 -0.077 0.000 2.282 213 V HA -0.327 3.798 4.120 0.009 0.000 0.249 213 V C 2.373 178.299 176.094 -0.280 0.000 1.057 213 V CA 2.212 64.394 62.300 -0.197 0.000 1.032 213 V CB -1.072 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 0.104 120.383 120.300 -0.034 0.000 2.314 214 Y HA -0.156 4.397 4.550 0.005 0.000 0.293 214 Y C 2.481 178.373 175.900 -0.013 0.000 1.129 214 Y CA 1.712 59.796 58.100 -0.028 0.000 1.201 214 Y CB -0.181 38.262 38.460 -0.029 0.000 0.999 214 Y HN 0.156 nan 8.280 nan 0.000 0.541 215 K N 0.963 121.419 120.400 0.094 0.000 2.097 215 K HA -0.124 4.201 4.320 0.009 0.000 0.206 215 K C 2.039 178.660 176.600 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 0.867 123.692 122.820 0.008 0.000 1.858 216 A HA -0.086 4.239 4.320 0.009 0.000 0.216 216 A C 2.259 179.872 177.584 0.048 0.000 1.190 216 A CA 1.632 53.685 52.037 0.027 0.000 0.617 216 A CB -0.806 18.165 19.000 -0.049 0.000 0.827 216 A HN 0.320 nan 8.150 nan 0.000 0.443 217 L N -0.343 120.857 121.223 -0.039 0.000 2.043 217 L HA -0.231 4.114 4.340 0.009 0.000 0.212 217 L C 2.974 179.874 176.870 0.049 0.000 1.075 217 L CA 1.686 56.511 54.840 -0.025 0.000 0.752 217 L CB -0.509 41.509 42.059 -0.068 0.000 0.891 217 L HN 0.561 nan 8.230 nan 0.000 0.432 218 S N -0.091 115.646 115.700 0.062 0.000 2.353 218 S HA -0.231 4.244 4.470 0.009 0.000 0.222 218 S C 1.636 176.230 174.600 -0.009 0.000 1.035 218 S CA 1.878 60.114 58.200 0.061 0.000 1.025 218 S CB -0.266 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 0.538 120.913 120.400 -0.042 0.000 2.158 219 D HA -0.102 4.543 4.640 0.009 0.000 0.197 219 D C 1.474 177.480 176.300 -0.489 0.000 0.995 219 D CA 1.243 55.129 54.000 -0.189 0.000 0.846 219 D CB -0.561 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 4.591 4.556 0.001 0.000 0.271 220 H C 0.055 175.229 175.328 -0.258 0.000 1.000 220 H CA 0.299 56.146 56.048 -0.335 0.000 1.149 220 H CB 0.130 29.790 29.762 -0.169 0.000 1.375 220 H HN 0.291 nan 8.280 nan 0.000 0.582 221 H N -1.563 117.553 119.070 0.076 0.000 2.862 221 H HA -0.130 4.435 4.556 0.015 0.000 0.290 221 H C 0.102 175.480 175.328 0.083 0.000 1.211 221 H CA 0.375 56.462 56.048 0.064 0.000 1.140 221 H CB -2.395 27.394 29.762 0.045 0.000 1.341 221 H HN 0.087 nan 8.280 nan 0.000 0.392 222 V N 0.997 121.005 119.914 0.156 0.000 2.614 222 V HA -0.041 4.084 4.120 0.009 0.000 0.291 222 V C 0.837 177.037 176.094 0.176 0.000 1.049 222 V CA -0.241 62.132 62.300 0.122 0.000 1.038 222 V CB 0.636 32.481 31.823 0.036 0.000 0.980 222 V HN 0.361 nan 8.190 nan 0.000 0.481 223 Y N 5.345 125.667 120.300 0.037 0.000 2.613 223 Y HA 0.235 4.789 4.550 0.007 0.000 0.354 223 Y C 0.975 176.899 175.900 0.041 0.000 1.063 223 Y CA -0.365 57.758 58.100 0.037 0.000 1.384 223 Y CB 0.037 38.511 38.460 0.022 0.000 1.199 223 Y HN 0.622 nan 8.280 nan 0.000 0.517 224 L N 3.625 124.774 121.223 -0.124 0.000 2.013 224 L HA -0.254 4.091 4.340 0.009 0.000 0.212 224 L C 2.137 178.849 176.870 -0.262 0.000 1.073 224 L CA 1.803 56.572 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 0.627 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 4.262 4.350 0.009 0.000 0.201 225 E C 1.238 177.622 176.600 -0.361 0.000 1.071 225 E CA 0.927 57.043 56.400 -0.472 0.000 0.880 225 E CB -0.271 29.134 29.700 -0.491 0.000 0.828 225 E HN 0.476 nan 8.360 nan 0.000 0.540 226 G N 1.295 109.914 108.800 -0.301 0.000 4.144 226 G HA2 0.174 4.139 3.960 0.009 0.000 0.297 226 G HA3 0.174 4.139 3.960 0.009 0.000 0.297 226 G C 0.040 174.970 174.900 0.049 0.000 1.090 226 G CA 0.227 45.367 45.100 0.068 0.000 0.870 226 G HN 0.284 nan 8.290 nan 0.000 0.532 227 T N -2.339 112.209 114.554 -0.010 0.000 2.804 227 T HA 0.803 5.159 4.350 0.009 0.000 0.290 227 T C -1.006 173.691 174.700 -0.005 0.000 1.099 227 T CA -0.833 61.270 62.100 0.005 0.000 1.011 227 T CB 2.302 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 0.652 4.997 4.340 0.009 0.000 0.260 228 L C -1.656 175.202 176.870 -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 4.779 4.340 0.009 0.000 0.286 229 L C -0.384 176.403 176.870 -0.138 0.000 1.023 229 L CA -0.027 54.760 54.840 -0.088 0.000 0.812 229 L CB 1.182 43.181 42.059 -0.101 0.000 1.223 229 L HN 0.522 nan 8.230 nan 0.000 0.421 230 K N 7.601 127.962 120.400 -0.065 0.000 2.533 230 K HA 0.490 4.815 4.320 0.009 0.000 0.207 230 K C -2.701 173.892 176.600 -0.012 0.000 1.052 230 K CA -1.601 54.662 56.287 -0.040 0.000 1.030 230 K CB 0.763 33.288 32.500 0.042 0.000 1.522 230 K HN 0.432 nan 8.250 nan 0.000 0.543 231 P HA 0.188 nan 4.420 nan 0.000 0.287 231 P C -1.294 176.095 177.300 0.149 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 -0.905 117.886 118.700 0.153 0.000 2.508 232 N HA 0.371 5.116 4.740 0.009 0.000 0.285 232 N C 0.082 175.737 175.510 0.242 0.000 1.144 232 N CA -0.664 52.491 53.050 0.175 0.000 0.978 232 N CB 0.182 38.723 38.487 0.090 0.000 1.180 232 N HN 0.270 nan 8.380 nan 0.000 0.484 233 M N 0.931 120.645 119.600 0.190 0.000 2.242 233 M HA 0.121 4.606 4.480 0.009 0.000 0.344 233 M C 0.057 176.379 176.300 0.038 0.000 1.140 233 M CA -1.058 54.281 55.300 0.066 0.000 1.160 233 M CB 1.168 33.684 32.600 -0.139 0.000 1.491 233 M HN 0.561 nan 8.290 nan 0.000 0.459 234 V N 2.556 122.487 119.914 0.028 0.000 2.470 234 V HA 0.581 4.706 4.120 0.009 0.000 0.276 234 V C -0.141 175.923 176.094 -0.051 0.000 1.040 234 V CA 0.257 62.562 62.300 0.007 0.000 1.008 234 V CB 0.385 32.221 31.823 0.022 0.000 0.990 234 V HN 1.006 nan 8.190 nan 0.000 0.477 235 T N 3.889 118.404 114.554 -0.065 0.000 2.821 235 T HA 0.695 5.050 4.350 0.009 0.000 0.306 235 T C -3.196 171.413 174.700 -0.152 0.000 1.313 235 T CA -1.722 60.292 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 0.479 177.570 177.300 -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 31.611 31.700 -0.214 0.000 0.978 237 G N -0.162 108.209 108.800 -0.714 0.000 2.527 237 G HA2 -0.017 3.949 3.960 0.009 0.000 0.248 237 G HA3 -0.017 3.949 3.960 0.009 0.000 0.248 237 G C 0.780 175.502 174.900 -0.297 0.000 1.231 237 G CA -0.108 44.538 45.100 -0.757 0.000 0.838 237 G HN 0.549 nan 8.290 nan 0.000 0.570 238 H N 1.755 120.749 119.070 -0.127 0.000 2.394 238 H HA -0.189 4.372 4.556 0.009 0.000 0.297 238 H C 2.569 177.858 175.328 -0.065 0.000 1.113 238 H CA 1.748 57.754 56.048 -0.069 0.000 1.277 238 H CB -0.186 29.554 29.762 -0.037 0.000 1.370 238 H HN 0.515 nan 8.280 nan 0.000 0.506 239 A N 0.146 122.992 122.820 0.043 0.000 2.278 239 A HA 0.083 4.408 4.320 0.009 0.000 0.212 239 A C 1.062 178.635 177.584 -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 0.843 120.112 119.300 -0.052 0.000 2.585 240 C HA 0.428 4.893 4.460 0.009 0.000 0.406 240 C C -0.543 174.461 174.990 0.023 0.000 1.312 240 C CA -1.241 57.762 59.018 -0.025 0.000 1.924 240 C CB 0.368 28.086 27.740 -0.037 0.000 2.578 240 C HN 0.482 nan 8.230 nan 0.000 0.580 241 P HA 0.035 nan 4.420 nan 0.000 0.217 241 P C 0.200 177.513 177.300 0.021 0.000 1.151 241 P CA 0.850 63.961 63.100 0.018 0.000 0.828 241 P CB -0.097 31.608 31.700 0.008 0.000 0.788 242 I N 0.306 120.899 120.570 0.037 0.000 2.775 242 I HA -0.068 4.107 4.170 0.009 0.000 0.290 242 I C 0.636 176.751 176.117 -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 -0.127 nan 8.210 nan 0.000 0.579 243 K N 5.936 126.248 120.400 -0.146 0.000 2.159 243 K HA 0.552 4.877 4.320 0.009 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 1.320 33.788 32.500 -0.053 0.000 1.087 243 K HN 0.278 nan 8.250 nan 0.000 0.446 244 Y N -0.037 120.265 120.300 0.003 0.000 2.499 244 Y HA 0.246 4.801 4.550 0.010 0.000 0.347 244 Y C 0.207 176.118 175.900 0.019 0.000 0.987 244 Y CA -1.001 57.106 58.100 0.011 0.000 1.044 244 Y CB 2.015 40.482 38.460 0.012 0.000 1.245 244 Y HN 0.492 nan 8.280 nan 0.000 0.461 245 T N 4.209 118.869 114.554 0.177 0.000 2.907 245 T HA 0.082 4.437 4.350 0.009 0.000 0.298 245 T C -1.789 172.991 174.700 0.134 0.000 1.017 245 T CA -1.271 60.904 62.100 0.125 0.000 1.118 245 T CB 0.883 69.808 68.868 0.096 0.000 0.948 245 T HN 0.458 nan 8.240 nan 0.000 0.531 246 P HA -0.056 nan 4.420 nan 0.000 0.225 246 P C 0.878 178.232 177.300 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 0.842 121.096 120.200 0.091 0.000 2.028 247 E HA -0.151 4.204 4.350 0.009 0.000 0.191 247 E C 2.093 178.739 176.600 0.076 0.000 0.988 247 E CA 1.240 57.684 56.400 0.073 0.000 0.799 247 E CB -0.741 28.999 29.700 0.067 0.000 0.755 247 E HN 0.396 nan 8.360 nan 0.000 0.447 248 E N 0.122 120.383 120.200 0.103 0.000 2.085 248 E HA -0.177 4.178 4.350 0.009 0.000 0.194 248 E C 2.161 178.813 176.600 0.085 0.000 0.994 248 E CA 0.943 57.419 56.400 0.127 0.000 0.801 248 E CB -0.189 29.649 29.700 0.231 0.000 0.743 248 E HN 0.279 nan 8.360 nan 0.000 0.453 249 I N 1.082 121.689 120.570 0.061 0.000 2.202 249 I HA -0.247 3.928 4.170 0.009 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 0.278 123.104 122.820 0.010 0.000 1.933 250 A HA -0.269 4.056 4.320 0.009 0.000 0.218 250 A C 2.255 179.863 177.584 0.039 0.000 1.175 250 A CA 1.795 53.836 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 0.282 119.912 119.600 0.050 0.000 2.080 251 M HA -0.062 4.423 4.480 0.009 0.000 0.260 251 M C 2.184 178.522 176.300 0.063 0.000 1.068 251 M CA 1.810 57.147 55.300 0.061 0.000 1.109 251 M CB -0.789 31.849 32.600 0.064 0.000 1.342 251 M HN 0.381 nan 8.290 nan 0.000 0.405 252 A N -1.561 121.289 122.820 0.051 0.000 1.898 252 A HA -0.125 4.200 4.320 0.009 0.000 0.216 252 A C 2.208 179.828 177.584 0.059 0.000 1.181 252 A CA 2.209 54.275 52.037 0.048 0.000 0.620 252 A CB -1.357 17.655 19.000 0.020 0.000 0.819 252 A HN 0.548 nan 8.150 nan 0.000 0.442 253 T N -0.218 114.366 114.554 0.049 0.000 2.684 253 T HA -0.135 4.220 4.350 0.009 0.000 0.267 253 T C 1.882 176.672 174.700 0.150 0.000 1.036 253 T CA 1.771 63.921 62.100 0.083 0.000 1.148 253 T CB -0.431 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 1.407 121.410 119.914 0.148 0.000 2.427 254 V HA -0.160 3.965 4.120 0.009 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 0.572 115.201 114.554 0.126 0.000 2.708 255 T HA -0.186 4.169 4.350 0.009 0.000 0.266 255 T C 2.118 176.882 174.700 0.107 0.000 1.037 255 T CA 1.733 63.897 62.100 0.107 0.000 1.146 255 T CB -0.478 68.439 68.868 0.081 0.000 0.865 255 T HN 0.570 nan 8.240 nan 0.000 0.435 256 A N 1.416 124.292 122.820 0.095 0.000 1.873 256 A HA -0.071 4.254 4.320 0.009 0.000 0.218 256 A C 2.351 179.982 177.584 0.078 0.000 1.193 256 A CA 1.480 53.560 52.037 0.072 0.000 0.629 256 A CB -1.055 17.984 19.000 0.065 0.000 0.826 256 A HN 0.476 nan 8.150 nan 0.000 0.447 257 L N -0.273 121.010 121.223 0.101 0.000 2.042 257 L HA -0.213 4.132 4.340 0.009 0.000 0.210 257 L C 2.668 179.652 176.870 0.190 0.000 1.076 257 L CA 1.827 56.695 54.840 0.046 0.000 0.749 257 L CB -0.494 41.573 42.059 0.012 0.000 0.893 257 L HN 0.600 nan 8.230 nan 0.000 0.432 258 R N -0.037 120.658 120.500 0.325 0.000 2.319 258 R HA -0.029 4.316 4.340 0.009 0.000 0.204 258 R C 1.560 177.975 176.300 0.192 0.000 0.954 258 R CA 0.401 56.726 56.100 0.374 0.000 1.066 258 R CB -0.134 30.318 30.300 0.254 0.000 0.991 258 R HN 0.316 nan 8.270 nan 0.000 0.486 259 R N 0.343 120.919 120.500 0.128 0.000 2.365 259 R HA 0.078 4.423 4.340 0.009 0.000 0.223 259 R C 0.878 177.206 176.300 0.047 0.000 0.899 259 R CA 1.044 57.186 56.100 0.070 0.000 1.059 259 R CB 0.954 31.282 30.300 0.047 0.000 1.086 259 R HN 0.447 nan 8.270 nan 0.000 0.522 260 T N -4.325 110.256 114.554 0.045 0.000 3.168 260 T HA 0.169 4.524 4.350 0.009 0.000 0.261 260 T C 0.500 175.127 174.700 -0.123 0.000 0.931 260 T CA -0.208 61.892 62.100 0.001 0.000 0.949 260 T CB 0.161 69.046 68.868 0.027 0.000 1.229 260 T HN -0.193 nan 8.240 nan 0.000 0.504 261 V N 4.591 124.384 119.914 -0.202 0.000 2.455 261 V HA 0.389 4.514 4.120 0.009 0.000 0.273 261 V C -2.432 173.590 176.094 -0.119 0.000 1.045 261 V CA -1.721 60.241 62.300 -0.563 0.000 0.976 261 V CB 0.647 31.872 31.823 -0.997 0.000 0.993 261 V HN 0.279 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 1.722 64.815 63.100 -0.013 0.000 0.813 263 P CB -0.290 31.340 31.700 -0.117 0.000 0.778 264 A N -0.900 121.929 122.820 0.016 0.000 2.070 264 A HA -0.066 4.259 4.320 0.009 0.000 0.220 264 A C 1.051 178.628 177.584 -0.011 0.000 1.159 264 A CA 0.736 52.758 52.037 -0.026 0.000 0.656 264 A CB -1.210 17.749 19.000 -0.069 0.000 0.800 264 A HN 0.048 nan 8.150 nan 0.000 0.453 265 V N 2.365 122.311 119.914 0.053 0.000 2.479 265 V HA 0.034 4.159 4.120 0.009 0.000 0.281 265 V C -0.754 175.403 176.094 0.104 0.000 1.031 265 V CA -0.564 61.761 62.300 0.043 0.000 1.038 265 V CB 0.817 32.632 31.823 -0.012 0.000 0.981 265 V HN 0.394 nan 8.190 nan 0.000 0.478 266 P HA -0.021 nan 4.420 nan 0.000 0.215 266 P C 0.621 177.962 177.300 0.068 0.000 1.153 266 P CA 1.396 64.518 63.100 0.037 0.000 0.853 266 P CB 0.491 32.182 31.700 -0.016 0.000 0.788 267 G N -1.590 107.218 108.800 0.012 0.000 2.703 267 G HA2 0.457 4.422 3.960 0.009 0.000 0.294 267 G HA3 0.457 4.422 3.960 0.009 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 1.354 121.110 119.914 -0.264 0.000 2.357 268 V HA 0.568 4.693 4.120 0.009 0.000 0.284 268 V C 0.389 176.202 176.094 -0.468 0.000 1.018 268 V CA -0.415 61.605 62.300 -0.468 0.000 0.841 268 V CB 1.355 32.728 31.823 -0.749 0.000 0.991 268 V HN 1.023 nan 8.190 nan 0.000 0.437 269 T N 2.407 116.749 114.554 -0.353 0.000 3.029 269 T HA 0.550 4.905 4.350 0.009 0.000 0.346 269 T C -0.242 174.383 174.700 -0.125 0.000 1.211 269 T CA -0.370 61.596 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 2.759 122.772 119.950 0.105 0.000 2.626 270 F HA 0.278 4.810 4.527 0.009 0.000 0.354 270 F C 0.839 176.832 175.800 0.321 0.000 1.168 270 F CA -0.861 57.256 58.000 0.196 0.000 1.368 270 F CB 0.345 39.495 39.000 0.249 0.000 1.092 270 F HN 0.524 nan 8.300 nan 0.000 0.612 271 L N -0.037 121.454 121.223 0.445 0.000 2.295 271 L HA 0.485 4.830 4.340 0.009 0.000 0.285 271 L C 0.830 177.805 176.870 0.175 0.000 1.035 271 L CA -0.451 54.580 54.840 0.319 0.000 0.806 271 L CB 1.260 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 4.603 4.470 0.009 0.000 0.233 272 S C 1.347 175.853 174.600 -0.156 0.000 1.016 272 S CA 0.389 58.324 58.200 -0.442 0.000 0.974 272 S CB -1.234 61.545 63.200 -0.703 0.000 0.786 272 S HN 1.690 nan 8.310 nan 0.000 0.492 273 G N 1.514 110.292 108.800 -0.038 0.000 2.622 273 G HA2 -0.230 3.736 3.960 0.009 0.000 0.307 273 G HA3 -0.230 3.736 3.960 0.009 0.000 0.307 273 G C 0.738 175.650 174.900 0.020 0.000 1.226 273 G CA 0.230 45.338 45.100 0.014 0.000 0.997 273 G HN 1.379 nan 8.290 nan 0.000 0.551 274 G N 0.310 109.163 108.800 0.089 0.000 3.189 274 G HA2 0.440 4.405 3.960 0.009 0.000 0.225 274 G HA3 0.440 4.405 3.960 0.009 0.000 0.225 274 G C 0.715 175.641 174.900 0.043 0.000 1.159 274 G CA 0.927 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 0.335 4.680 4.340 0.009 0.000 0.247 275 Q C 0.557 176.513 176.000 -0.073 0.000 1.028 275 Q CA -0.074 55.703 55.803 -0.042 0.000 0.910 275 Q CB 0.888 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 0.245 115.906 115.700 -0.064 0.000 2.632 276 S HA 0.079 4.554 4.470 0.009 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 64.201 63.200 -0.061 0.000 0.953 276 S HN 0.665 nan 8.310 nan 0.000 0.547 277 E N 0.494 120.672 120.200 -0.037 0.000 2.097 277 E HA -0.199 4.156 4.350 0.009 0.000 0.196 277 E C 1.772 178.379 176.600 0.011 0.000 1.000 277 E CA 1.490 57.883 56.400 -0.012 0.000 0.804 277 E CB -0.052 29.655 29.700 0.013 0.000 0.740 277 E HN 0.608 nan 8.360 nan 0.000 0.454 278 E N 0.552 120.755 120.200 0.005 0.000 2.051 278 E HA -0.159 4.196 4.350 0.009 0.000 0.189 278 E C 1.940 178.571 176.600 0.053 0.000 0.979 278 E CA 0.603 57.031 56.400 0.046 0.000 0.803 278 E CB -0.208 29.442 29.700 -0.084 0.000 0.761 278 E HN 0.304 nan 8.360 nan 0.000 0.451 279 E N 0.624 120.790 120.200 -0.056 0.000 2.114 279 E HA -0.247 4.108 4.350 0.009 0.000 0.199 279 E C 1.907 178.541 176.600 0.056 0.000 1.008 279 E CA 1.389 57.771 56.400 -0.030 0.000 0.810 279 E CB -0.017 29.651 29.700 -0.054 0.000 0.739 279 E HN 0.186 nan 8.360 nan 0.000 0.456 280 A N 0.278 123.104 122.820 0.010 0.000 1.877 280 A HA -0.171 4.154 4.320 0.009 0.000 0.216 280 A C 2.378 180.078 177.584 0.193 0.000 1.186 280 A CA 1.882 53.925 52.037 0.009 0.000 0.620 280 A CB -0.629 18.205 19.000 -0.278 0.000 0.822 280 A HN 0.297 nan 8.150 nan 0.000 0.443 281 S N -0.569 115.238 115.700 0.179 0.000 2.356 281 S HA -0.125 4.350 4.470 0.009 0.000 0.223 281 S C 1.661 176.366 174.600 0.175 0.000 1.032 281 S CA 1.564 59.812 58.200 0.081 0.000 1.005 281 S CB -0.566 62.575 63.200 -0.098 0.000 0.867 281 S HN 0.479 nan 8.310 nan 0.000 0.449 282 F N 2.280 122.275 119.950 0.074 0.000 2.075 282 F HA -0.094 4.438 4.527 0.008 0.000 0.297 282 F C 2.202 178.047 175.800 0.075 0.000 1.113 282 F CA 0.949 59.023 58.000 0.124 0.000 1.218 282 F CB -1.111 37.951 39.000 0.104 0.000 0.984 282 F HN 0.234 nan 8.300 nan 0.000 0.472 283 N N -0.098 118.746 118.700 0.241 0.000 2.069 283 N HA -0.212 4.533 4.740 0.009 0.000 0.191 283 N C 1.784 177.315 175.510 0.035 0.000 1.031 283 N CA 1.041 54.151 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 1.739 123.003 121.223 0.069 0.000 2.012 284 L HA -0.152 4.193 4.340 0.009 0.000 0.210 284 L C 1.777 178.683 176.870 0.060 0.000 1.073 284 L CA 1.727 56.600 54.840 0.056 0.000 0.748 284 L CB -1.056 41.090 42.059 0.145 0.000 0.891 284 L HN 0.118 nan 8.230 nan 0.000 0.431 285 N N -0.338 118.400 118.700 0.064 0.000 2.043 285 N HA -0.197 4.548 4.740 0.009 0.000 0.193 285 N C 1.866 177.404 175.510 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 0.504 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 4.146 4.320 0.009 0.000 0.218 286 A C 2.324 179.932 177.584 0.039 0.000 1.188 286 A CA 1.542 53.603 52.037 0.040 0.000 0.631 286 A CB -0.997 18.037 19.000 0.057 0.000 0.822 286 A HN 0.438 nan 8.150 nan 0.000 0.447 287 I N -0.062 120.523 120.570 0.026 0.000 2.127 287 I HA -0.281 3.894 4.170 0.009 0.000 0.241 287 I C 1.797 177.965 176.117 0.086 0.000 1.075 287 I CA 1.426 62.747 61.300 0.035 0.000 1.334 287 I CB -0.455 37.525 38.000 -0.033 0.000 1.040 287 I HN 0.346 nan 8.210 nan 0.000 0.405 288 N N 0.775 119.530 118.700 0.092 0.000 2.609 288 N HA -0.081 4.664 4.740 0.009 0.000 0.190 288 N C 1.343 176.893 175.510 0.068 0.000 1.157 288 N CA 0.758 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 -0.778 119.755 120.500 0.054 0.000 2.476 289 R HA 0.176 4.521 4.340 0.009 0.000 0.276 289 R C 0.048 176.371 176.300 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 1.606 120.937 119.300 0.051 0.000 2.642 290 C HA 0.145 4.610 4.460 0.009 0.000 0.420 290 C C -0.848 174.168 174.990 0.043 0.000 1.349 290 C CA -1.595 57.454 59.018 0.052 0.000 1.821 290 C CB 0.884 28.665 27.740 0.069 0.000 2.637 290 C HN 0.326 nan 8.230 nan 0.000 0.605 291 P HA -0.066 nan 4.420 nan 0.000 0.216 291 P C 0.095 177.409 177.300 0.022 0.000 1.150 291 P CA 1.042 64.157 63.100 0.025 0.000 0.837 291 P CB -0.091 31.623 31.700 0.024 0.000 0.786 292 L N 0.205 121.447 121.223 0.032 0.000 2.514 292 L HA 0.070 4.415 4.340 0.009 0.000 0.280 292 L C -1.993 174.885 176.870 0.013 0.000 1.223 292 L CA -1.718 53.138 54.840 0.027 0.000 0.864 292 L CB -0.682 41.407 42.059 0.050 0.000 1.118 292 L HN -0.132 nan 8.230 nan 0.000 0.494 293 P HA 0.258 nan 4.420 nan 0.000 0.275 293 P C -1.242 175.989 177.300 -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 32.385 31.700 -0.087 0.000 0.906 294 R N 3.670 124.066 120.500 -0.172 0.000 2.473 294 R HA 0.327 4.672 4.340 0.009 0.000 0.303 294 R C -1.967 173.986 176.300 -0.577 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 -1.006 175.975 177.300 -0.531 0.000 1.184 295 P CA 0.442 63.086 63.100 -0.761 0.000 0.760 295 P CB 0.138 31.322 31.700 -0.861 0.000 0.884 296 W N -1.591 119.687 121.300 -0.036 0.000 2.975 296 W HA 0.773 5.438 4.660 0.008 0.000 0.342 296 W C -0.846 175.654 176.519 -0.032 0.000 1.168 296 W CA -2.580 54.737 57.345 -0.047 0.000 1.141 296 W CB -0.014 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 2.055 125.026 122.820 0.251 0.000 2.498 297 A HA 0.532 4.857 4.320 0.009 0.000 0.239 297 A C -0.592 177.096 177.584 0.173 0.000 1.068 297 A CA -0.152 51.973 52.037 0.146 0.000 0.766 297 A CB 0.003 19.029 19.000 0.044 0.000 1.003 297 A HN 0.790 nan 8.150 nan 0.000 0.497 298 L N 3.663 124.997 121.223 0.185 0.000 2.495 298 L HA 0.281 4.626 4.340 0.009 0.000 0.248 298 L C 0.814 177.830 176.870 0.244 0.000 1.229 298 L CA -0.233 54.752 54.840 0.242 0.000 0.942 298 L CB 0.626 42.925 42.059 0.400 0.000 1.242 298 L HN 1.056 nan 8.230 nan 0.000 0.484 299 T N -1.549 113.073 114.554 0.113 0.000 2.765 299 T HA 0.621 4.976 4.350 0.009 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 1.122 69.910 68.868 -0.133 0.000 1.935 299 T HN 0.115 nan 8.240 nan 0.000 0.563 300 F N -0.974 118.899 119.950 -0.130 0.000 2.579 300 F HA 0.828 5.360 4.527 0.009 0.000 0.324 300 F C -0.087 175.612 175.800 -0.167 0.000 1.058 300 F CA -1.141 56.674 58.000 -0.309 0.000 0.944 300 F CB 2.034 40.330 39.000 -1.174 0.000 1.245 300 F HN 0.532 nan 8.300 nan 0.000 0.477 301 S N 1.882 117.669 115.700 0.144 0.000 2.317 301 S HA 0.390 4.865 4.470 0.009 0.000 0.144 301 S C -1.487 173.408 174.600 0.493 0.000 1.660 301 S CA -0.326 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 0.821 121.341 120.300 0.366 0.000 2.301 302 Y HA 0.471 5.026 4.550 0.008 0.000 0.325 302 Y C 1.531 177.538 175.900 0.179 0.000 1.203 302 Y CA -0.670 57.586 58.100 0.260 0.000 1.255 302 Y CB 1.589 40.195 38.460 0.244 0.000 1.232 302 Y HN 0.594 nan 8.280 nan 0.000 0.501 303 G N 1.797 110.746 108.800 0.248 0.000 2.687 303 G HA2 -0.021 3.944 3.960 0.009 0.000 0.222 303 G HA3 -0.021 3.944 3.960 0.009 0.000 0.222 303 G C 1.242 176.199 174.900 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 0.105 4.450 4.340 0.009 0.000 0.229 304 R C 2.660 178.978 176.300 0.030 0.000 1.120 304 R CA 1.233 57.346 56.100 0.022 0.000 0.967 304 R CB -0.332 29.962 30.300 -0.011 0.000 0.862 304 R HN 0.290 nan 8.270 nan 0.000 0.436 305 A N 0.358 123.173 122.820 -0.008 0.000 2.234 305 A HA -0.113 4.212 4.320 0.009 0.000 0.216 305 A C 1.777 179.434 177.584 0.121 0.000 1.167 305 A CA 1.049 53.074 52.037 -0.021 0.000 0.698 305 A CB -0.212 18.614 19.000 -0.290 0.000 0.779 305 A HN 0.366 nan 8.150 nan 0.000 0.475 306 L N -1.930 119.402 121.223 0.181 0.000 2.609 306 L HA 0.049 4.394 4.340 0.009 0.000 0.230 306 L C 2.015 179.025 176.870 0.232 0.000 1.064 306 L CA 0.766 55.752 54.840 0.244 0.000 0.873 306 L CB 0.129 42.394 42.059 0.343 0.000 1.139 306 L HN 0.660 nan 8.230 nan 0.000 0.490 307 Q N -1.201 118.679 119.800 0.132 0.000 2.139 307 Q HA 0.326 4.671 4.340 0.009 0.000 0.219 307 Q C 1.352 177.411 176.000 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 29.431 28.738 0.059 0.000 1.163 307 Q HN 0.182 nan 8.270 nan 0.000 0.485 308 A N 2.361 125.222 122.820 0.069 0.000 1.828 308 A HA -0.238 4.087 4.320 0.009 0.000 0.215 308 A C 2.398 180.011 177.584 0.049 0.000 1.203 308 A CA 2.309 54.368 52.037 0.037 0.000 0.614 308 A CB -0.967 18.043 19.000 0.017 0.000 0.844 308 A HN 0.541 nan 8.150 nan 0.000 0.445 309 S N 0.324 116.061 115.700 0.061 0.000 2.382 309 S HA -0.012 4.463 4.470 0.009 0.000 0.228 309 S C 2.093 176.752 174.600 0.099 0.000 1.027 309 S CA 1.521 59.761 58.200 0.066 0.000 0.991 309 S CB -0.824 62.414 63.200 0.063 0.000 0.823 309 S HN 0.983 nan 8.310 nan 0.000 0.469 310 A N 2.032 124.930 122.820 0.130 0.000 1.883 310 A HA 0.013 4.338 4.320 0.009 0.000 0.217 310 A C 2.251 179.960 177.584 0.209 0.000 1.186 310 A CA 1.710 53.849 52.037 0.170 0.000 0.624 310 A CB -0.981 18.129 19.000 0.183 0.000 0.822 310 A HN 0.496 nan 8.150 nan 0.000 0.444 311 L N 0.438 121.767 121.223 0.176 0.000 2.083 311 L HA -0.129 4.216 4.340 0.009 0.000 0.209 311 L C 2.031 178.976 176.870 0.124 0.000 1.083 311 L CA 2.069 56.977 54.840 0.113 0.000 0.752 311 L CB -0.874 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 4.615 4.740 0.009 0.000 0.185 312 N C 1.669 177.218 175.510 0.065 0.000 1.016 312 N CA 1.276 54.353 53.050 0.045 0.000 0.863 312 N CB 0.166 38.669 38.487 0.027 0.000 0.983 312 N HN 0.499 nan 8.380 nan 0.000 0.429 313 A N -0.002 122.886 122.820 0.114 0.000 1.854 313 A HA -0.119 4.206 4.320 0.009 0.000 0.214 313 A C 2.095 179.780 177.584 0.169 0.000 1.192 313 A CA 1.115 53.224 52.037 0.120 0.000 0.611 313 A CB -1.342 17.736 19.000 0.131 0.000 0.832 313 A HN 0.518 nan 8.150 nan 0.000 0.442 314 W N 0.335 121.652 121.300 0.029 0.000 2.301 314 W HA -0.291 4.374 4.660 0.009 0.000 0.325 314 W C 1.385 177.906 176.519 0.003 0.000 1.250 314 W CA 2.743 60.108 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 -0.482 119.955 120.500 -0.104 0.000 3.847 315 R HA -0.228 4.117 4.340 0.009 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 0.940 nan 8.270 nan 0.000 0.516 316 G N -1.864 105.844 108.800 -1.819 0.000 2.234 316 G HA2 -0.334 3.631 3.960 0.009 0.000 0.260 316 G HA3 -0.334 3.631 3.960 0.009 0.000 0.260 316 G C -0.209 174.056 174.900 -1.058 0.000 0.987 316 G CA 0.454 44.400 45.100 -1.922 0.000 0.625 316 G HN 0.373 nan 8.290 nan 0.000 0.532 317 Q N 0.161 119.514 119.800 -0.744 0.000 2.304 317 Q HA 0.370 4.715 4.340 0.009 0.000 0.260 317 Q C 1.393 177.377 176.000 -0.026 0.000 0.965 317 Q CA -0.234 55.409 55.803 -0.267 0.000 0.898 317 Q CB 1.159 29.802 28.738 -0.158 0.000 1.196 317 Q HN 0.552 nan 8.270 nan 0.000 0.402 318 R N 2.566 123.105 120.500 0.065 0.000 2.152 318 R HA -0.146 4.199 4.340 0.009 0.000 0.232 318 R C 0.442 176.829 176.300 0.146 0.000 1.117 318 R CA 1.611 57.811 56.100 0.167 0.000 0.981 318 R CB 0.400 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 -0.244 120.210 120.400 0.091 0.000 2.137 319 D HA -0.145 4.500 4.640 0.009 0.000 0.202 319 D C 0.950 177.313 176.300 0.105 0.000 0.970 319 D CA 0.993 55.041 54.000 0.080 0.000 0.837 319 D CB -0.735 40.092 40.800 0.045 0.000 0.981 319 D HN 0.420 nan 8.370 nan 0.000 0.475 320 N N 1.296 120.066 118.700 0.116 0.000 2.573 320 N HA -0.006 4.739 4.740 0.009 0.000 0.187 320 N C 1.801 177.459 175.510 0.247 0.000 1.107 320 N CA 0.345 53.484 53.050 0.150 0.000 0.918 320 N CB 0.022 38.576 38.487 0.112 0.000 0.966 320 N HN 0.140 nan 8.380 nan 0.000 0.448 321 A N 1.540 124.533 122.820 0.289 0.000 1.869 321 A HA -0.196 4.129 4.320 0.009 0.000 0.218 321 A C 2.433 180.095 177.584 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 17.612 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 -0.004 3.961 3.960 0.009 0.000 0.219 322 G HA3 -0.004 3.961 3.960 0.009 0.000 0.219 322 G C 1.734 176.684 174.900 0.083 0.000 1.141 322 G CA 1.648 46.797 45.100 0.080 0.000 0.763 322 G HN 0.921 nan 8.290 nan 0.000 0.554 323 A N 1.188 124.066 122.820 0.096 0.000 1.898 323 A HA 0.290 4.615 4.320 0.009 0.000 0.216 323 A C 2.845 180.495 177.584 0.109 0.000 1.181 323 A CA 2.225 54.317 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 0.789 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 -0.143 4.182 4.320 0.009 0.000 0.217 324 A C 2.303 179.963 177.584 0.127 0.000 1.191 324 A CA 2.464 54.597 52.037 0.160 0.000 0.623 324 A CB -1.494 17.633 19.000 0.211 0.000 0.826 324 A HN 0.439 nan 8.150 nan 0.000 0.444 325 T N -0.038 114.572 114.554 0.093 0.000 2.759 325 T HA -0.133 4.222 4.350 0.009 0.000 0.269 325 T C 1.797 176.576 174.700 0.131 0.000 1.042 325 T CA 1.529 63.699 62.100 0.117 0.000 1.140 325 T CB -0.231 68.682 68.868 0.074 0.000 0.864 325 T HN 0.461 nan 8.240 nan 0.000 0.455 326 E N 0.929 121.182 120.200 0.088 0.000 2.047 326 E HA -0.087 4.268 4.350 0.009 0.000 0.191 326 E C 2.346 178.979 176.600 0.054 0.000 0.987 326 E CA 0.916 57.347 56.400 0.052 0.000 0.799 326 E CB -0.327 29.401 29.700 0.047 0.000 0.752 326 E HN 0.392 nan 8.360 nan 0.000 0.449 327 E N 0.298 120.552 120.200 0.091 0.000 2.130 327 E HA -0.171 4.184 4.350 0.009 0.000 0.196 327 E C 1.721 178.395 176.600 0.124 0.000 0.998 327 E CA 0.683 57.141 56.400 0.096 0.000 0.806 327 E CB -0.386 29.382 29.700 0.113 0.000 0.738 327 E HN 0.204 nan 8.360 nan 0.000 0.459 328 F N 0.690 120.641 119.950 0.002 0.000 2.039 328 F HA -0.085 4.447 4.527 0.008 0.000 0.294 328 F C 1.930 177.722 175.800 -0.012 0.000 1.130 328 F CA 1.384 59.377 58.000 -0.013 0.000 1.189 328 F CB -0.762 38.208 39.000 -0.049 0.000 0.983 328 F HN -0.019 nan 8.300 nan 0.000 0.471 329 I N 0.590 120.882 120.570 -0.464 0.000 2.236 329 I HA -0.377 3.798 4.170 0.009 0.000 0.249 329 I C 2.588 178.523 176.117 -0.303 0.000 1.102 329 I CA 1.807 62.793 61.300 -0.524 0.000 1.365 329 I CB -0.711 37.144 38.000 -0.242 0.000 1.051 329 I HN 0.256 nan 8.210 nan 0.000 0.420 330 K N 1.075 121.382 120.400 -0.155 0.000 1.985 330 K HA -0.184 4.141 4.320 0.009 0.000 0.210 330 K C 2.405 178.937 176.600 -0.114 0.000 1.047 330 K CA 1.370 57.605 56.287 -0.088 0.000 0.932 330 K CB -0.020 32.468 32.500 -0.021 0.000 0.716 330 K HN 0.167 nan 8.250 nan 0.000 0.439 331 R N 0.120 120.561 120.500 -0.097 0.000 2.096 331 R HA -0.114 4.231 4.340 0.009 0.000 0.235 331 R C 2.344 178.517 176.300 -0.212 0.000 1.127 331 R CA 1.245 57.279 56.100 -0.109 0.000 0.968 331 R CB -0.698 29.598 30.300 -0.006 0.000 0.861 331 R HN 0.312 nan 8.270 nan 0.000 0.440 332 A N 1.497 124.155 122.820 -0.271 0.000 1.908 332 A HA -0.207 4.118 4.320 0.009 0.000 0.218 332 A C 2.070 179.519 177.584 -0.225 0.000 1.181 332 A CA 1.546 53.409 52.037 -0.290 0.000 0.627 332 A CB -0.342 18.342 19.000 -0.527 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 -0.203 0.000 2.046 333 E HA -0.107 4.248 4.350 0.009 0.000 0.190 333 E C 2.106 178.625 176.600 -0.135 0.000 0.982 333 E CA 1.178 57.502 56.400 -0.127 0.000 0.800 333 E CB -0.291 29.353 29.700 -0.093 0.000 0.756 333 E HN 0.467 nan 8.360 nan 0.000 0.449 334 V N 1.772 121.575 119.914 -0.185 0.000 2.332 334 V HA -0.259 3.866 4.120 0.009 0.000 0.248 334 V C 1.580 177.415 176.094 -0.432 0.000 1.055 334 V CA 1.991 64.111 62.300 -0.300 0.000 1.038 334 V CB -0.386 31.180 31.823 -0.428 0.000 0.651 334 V HN 0.248 nan 8.190 nan 0.000 0.450 335 N N 1.008 119.427 118.700 -0.468 0.000 2.309 335 N HA -0.063 4.682 4.740 0.009 0.000 0.182 335 N C 1.807 177.117 175.510 -0.333 0.000 1.018 335 N CA 1.529 54.211 53.050 -0.612 0.000 0.876 335 N CB -0.623 37.130 38.487 -1.223 0.000 0.972 335 N HN 0.673 nan 8.380 nan 0.000 0.434 336 G N 0.874 109.586 108.800 -0.147 0.000 2.443 336 G HA2 -0.113 3.852 3.960 0.009 0.000 0.219 336 G HA3 -0.113 3.852 3.960 0.009 0.000 0.219 336 G C 1.688 176.618 174.900 0.051 0.000 1.131 336 G CA 0.200 45.359 45.100 0.097 0.000 0.775 336 G HN 0.205 nan 8.290 nan 0.000 0.547 337 L N 0.229 121.445 121.223 -0.012 0.000 2.102 337 L HA 0.117 4.462 4.340 0.009 0.000 0.202 337 L C 3.325 180.226 176.870 0.052 0.000 1.076 337 L CA 0.798 55.662 54.840 0.040 0.000 0.761 337 L CB -0.361 41.757 42.059 0.098 0.000 0.921 337 L HN 0.266 nan 8.230 nan 0.000 0.444 338 A N 0.269 123.076 122.820 -0.023 0.000 2.024 338 A HA -0.156 4.169 4.320 0.009 0.000 0.220 338 A C 2.288 179.910 177.584 0.064 0.000 1.164 338 A CA 1.553 53.592 52.037 0.005 0.000 0.643 338 A CB -0.580 18.350 19.000 -0.117 0.000 0.806 338 A HN 0.400 nan 8.150 nan 0.000 0.451 339 A N -1.240 121.636 122.820 0.093 0.000 2.239 339 A HA 0.046 4.371 4.320 0.009 0.000 0.209 339 A C 1.521 179.170 177.584 0.108 0.000 1.171 339 A CA 1.117 53.245 52.037 0.151 0.000 0.768 339 A CB -0.266 18.867 19.000 0.220 0.000 0.790 339 A HN 0.679 nan 8.150 nan 0.000 0.478 340 Q N -2.265 117.585 119.800 0.084 0.000 2.103 340 Q HA 0.299 4.644 4.340 0.009 0.000 0.219 340 Q C 0.902 176.938 176.000 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 3.604 3.960 0.009 0.000 0.265 341 G HA3 -0.361 3.604 3.960 0.009 0.000 0.265 341 G C 0.375 175.302 174.900 0.044 0.000 0.979 341 G CA 1.043 46.175 45.100 0.054 0.000 0.663 341 G HN 0.410 nan 8.290 nan 0.000 0.533 342 K N -0.896 119.538 120.400 0.056 0.000 3.000 342 K HA 0.574 4.899 4.320 0.009 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 0.489 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 1.097 121.352 120.300 -0.077 0.000 2.338 343 Y HA 0.316 4.871 4.550 0.009 0.000 0.333 343 Y C -0.877 174.932 175.900 -0.150 0.000 0.968 343 Y CA -1.002 57.036 58.100 -0.104 0.000 1.123 343 Y CB 1.402 39.789 38.460 -0.120 0.000 1.165 343 Y HN 0.229 nan 8.280 nan 0.000 0.452 344 E N 0.000 119.757 120.200 -0.739 0.000 2.725 344 E HA 0.000 4.355 4.350 0.009 0.000 0.291 344 E CA 0.000 55.994 56.400 -0.677 0.000 0.976 344 E CB 0.000 29.504 29.700 -0.327 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440