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 1hqe_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDXX XXXXXXXXXX GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.706 31.700 0.011 0.000 0.726 2 I N -0.360 120.217 120.570 0.011 0.000 6.837 2 I HA 0.168 4.338 4.170 0.000 0.000 0.213 2 I C 0.478 176.603 176.117 0.012 0.000 0.831 2 I CA -0.433 60.874 61.300 0.011 0.000 1.820 2 I CB -0.467 37.539 38.000 0.011 0.000 1.326 2 I HN -0.153 nan 8.210 nan 0.000 0.474 3 S N 2.400 118.108 115.700 0.012 0.000 2.452 3 S HA 0.315 4.786 4.470 0.000 0.000 0.284 3 S C -2.155 172.454 174.600 0.015 0.000 1.171 3 S CA -1.370 56.838 58.200 0.014 0.000 1.064 3 S CB 0.431 63.639 63.200 0.013 0.000 0.967 3 S HN 0.290 nan 8.310 nan 0.000 0.484 4 P HA 0.049 nan 4.420 nan 0.000 0.213 4 P C -0.288 177.025 177.300 0.022 0.000 1.492 4 P CA -0.012 63.100 63.100 0.020 0.000 1.034 4 P CB -0.424 31.289 31.700 0.022 0.000 1.816 5 I N 0.179 120.760 120.570 0.019 0.000 3.889 5 I HA 0.158 4.328 4.170 0.000 0.000 0.332 5 I C 1.659 177.786 176.117 0.016 0.000 1.493 5 I CA -0.054 61.257 61.300 0.018 0.000 1.158 5 I CB -0.498 37.511 38.000 0.015 0.000 1.117 5 I HN 0.206 nan 8.210 nan 0.000 0.411 6 E N 1.572 121.783 120.200 0.019 0.000 2.190 6 E HA -0.019 4.331 4.350 0.000 0.000 0.191 6 E C 0.506 177.120 176.600 0.022 0.000 0.978 6 E CA 0.621 57.032 56.400 0.019 0.000 0.839 6 E CB 0.628 30.340 29.700 0.021 0.000 0.787 6 E HN 0.439 nan 8.360 nan 0.000 0.473 7 T N -0.924 113.646 114.554 0.028 0.000 2.867 7 T HA 0.443 4.793 4.350 0.000 0.000 0.282 7 T C 0.076 174.795 174.700 0.032 0.000 1.000 7 T CA -0.859 61.261 62.100 0.034 0.000 1.042 7 T CB 2.062 70.956 68.868 0.043 0.000 0.973 7 T HN -0.207 nan 8.240 nan 0.000 0.465 8 V N 5.149 125.079 119.914 0.026 0.000 2.508 8 V HA 0.307 4.427 4.120 0.000 0.000 0.281 8 V C -1.669 174.457 176.094 0.054 0.000 1.041 8 V CA -1.617 60.698 62.300 0.025 0.000 1.016 8 V CB 0.216 32.032 31.823 -0.011 0.000 0.984 8 V HN 0.842 nan 8.190 nan 0.000 0.478 9 P HA 0.238 nan 4.420 nan 0.000 0.276 9 P C -0.870 176.503 177.300 0.121 0.000 1.264 9 P CA 0.020 63.174 63.100 0.090 0.000 0.769 9 P CB 1.116 32.863 31.700 0.078 0.000 0.840 10 V N 5.112 125.104 119.914 0.129 0.000 2.448 10 V HA 0.404 4.525 4.120 0.000 0.000 0.295 10 V C 0.465 176.687 176.094 0.213 0.000 1.025 10 V CA -0.526 61.849 62.300 0.125 0.000 0.859 10 V CB 1.967 33.770 31.823 -0.034 0.000 0.988 10 V HN 0.468 nan 8.190 nan 0.000 0.431 11 K N 3.694 124.204 120.400 0.185 0.000 2.352 11 K HA 0.700 5.020 4.320 0.000 0.000 0.240 11 K C -0.970 175.763 176.600 0.221 0.000 1.017 11 K CA -0.913 55.521 56.287 0.245 0.000 0.851 11 K CB 2.716 35.297 32.500 0.134 0.000 1.261 11 K HN 0.379 nan 8.250 nan 0.000 0.451 12 L N 1.414 122.738 121.223 0.169 0.000 2.439 12 L HA 0.278 4.618 4.340 0.000 0.000 0.259 12 L C 0.465 177.333 176.870 -0.003 0.000 1.129 12 L CA -0.562 54.306 54.840 0.047 0.000 0.803 12 L CB 0.537 42.510 42.059 -0.143 0.000 1.161 12 L HN 0.345 nan 8.230 nan 0.000 0.462 13 K N 2.571 122.953 120.400 -0.031 0.000 2.451 13 K HA 0.104 4.424 4.320 0.000 0.000 0.280 13 K C -2.163 174.420 176.600 -0.027 0.000 1.020 13 K CA -1.368 54.896 56.287 -0.038 0.000 1.008 13 K CB 0.025 32.498 32.500 -0.045 0.000 0.917 13 K HN 0.310 nan 8.250 nan 0.000 0.478 14 P HA -0.220 nan 4.420 nan 0.000 0.261 14 P C 0.772 178.067 177.300 -0.008 0.000 1.158 14 P CA 1.193 64.288 63.100 -0.009 0.000 0.758 14 P CB 0.519 32.214 31.700 -0.008 0.000 0.763 15 G N 2.917 111.716 108.800 -0.001 0.000 2.708 15 G HA2 -0.305 3.655 3.960 0.000 0.000 0.229 15 G HA3 -0.305 3.655 3.960 0.000 0.000 0.229 15 G C 0.320 175.219 174.900 -0.003 0.000 1.236 15 G CA 0.285 45.386 45.100 0.001 0.000 0.749 15 G HN 0.534 nan 8.290 nan 0.000 0.515 16 M N 1.671 121.262 119.600 -0.016 0.000 2.239 16 M HA 0.384 4.864 4.480 0.000 0.000 0.348 16 M C 0.381 176.649 176.300 -0.052 0.000 1.239 16 M CA -0.020 55.264 55.300 -0.027 0.000 1.114 16 M CB 0.690 33.269 32.600 -0.035 0.000 1.641 16 M HN 0.372 nan 8.290 nan 0.000 0.453 17 D N 1.597 121.977 120.400 -0.033 0.000 2.466 17 D HA 0.481 5.121 4.640 0.000 0.000 0.262 17 D C -0.077 176.147 176.300 -0.128 0.000 1.177 17 D CA -0.135 53.849 54.000 -0.026 0.000 1.035 17 D CB 1.077 41.929 40.800 0.086 0.000 1.105 17 D HN 0.649 nan 8.370 nan 0.000 0.551 18 G N -0.038 108.667 108.800 -0.158 0.000 2.507 18 G HA2 0.409 4.369 3.960 0.000 0.000 0.271 18 G HA3 0.409 4.369 3.960 0.000 0.000 0.271 18 G C -2.281 172.672 174.900 0.088 0.000 1.189 18 G CA -1.036 43.837 45.100 -0.378 0.000 0.859 18 G HN 0.425 nan 8.290 nan 0.000 0.542 19 P HA 0.104 nan 4.420 nan 0.000 0.265 19 P C -0.571 176.877 177.300 0.247 0.000 1.193 19 P CA 0.294 63.486 63.100 0.154 0.000 0.765 19 P CB 0.872 32.661 31.700 0.149 0.000 0.823 20 K N 1.623 122.130 120.400 0.178 0.000 2.972 20 K HA 0.225 4.545 4.320 0.000 0.000 0.209 20 K C -0.098 176.573 176.600 0.117 0.000 1.128 20 K CA -0.490 55.884 56.287 0.144 0.000 1.024 20 K CB 0.817 33.374 32.500 0.095 0.000 0.754 20 K HN 0.221 nan 8.250 nan 0.000 0.454 21 V N 1.654 121.649 119.914 0.136 0.000 2.963 21 V HA 0.014 4.134 4.120 0.000 0.000 0.306 21 V C 0.665 176.841 176.094 0.137 0.000 1.077 21 V CA 0.120 62.505 62.300 0.141 0.000 1.124 21 V CB 0.573 32.495 31.823 0.165 0.000 0.987 21 V HN 0.258 nan 8.190 nan 0.000 0.487 22 K N 1.374 121.865 120.400 0.153 0.000 2.095 22 K HA 0.477 4.797 4.320 0.000 0.000 0.252 22 K C -0.430 176.275 176.600 0.176 0.000 0.977 22 K CA -0.709 55.659 56.287 0.136 0.000 0.900 22 K CB 1.013 33.584 32.500 0.118 0.000 1.060 22 K HN 0.621 nan 8.250 nan 0.000 0.449 23 Q N 2.598 122.445 119.800 0.078 0.000 2.274 23 Q HA 0.153 4.493 4.340 0.000 0.000 0.256 23 Q C -1.331 174.671 176.000 0.003 0.000 0.927 23 Q CA -0.572 55.194 55.803 -0.062 0.000 0.939 23 Q CB 0.589 29.247 28.738 -0.134 0.000 1.201 23 Q HN 0.419 nan 8.270 nan 0.000 0.426 24 W N 3.910 125.204 121.300 -0.010 0.000 2.303 24 W HA 0.522 5.182 4.660 0.000 0.000 0.334 24 W C -2.308 174.171 176.519 -0.067 0.000 1.197 24 W CA -2.657 54.663 57.345 -0.041 0.000 1.262 24 W CB -0.811 28.616 29.460 -0.056 0.000 1.153 24 W HN 0.517 nan 8.180 nan 0.000 0.596 25 P HA 0.211 nan 4.420 nan 0.000 0.267 25 P C -0.757 176.535 177.300 -0.013 0.000 1.200 25 P CA 0.250 63.353 63.100 0.005 0.000 0.772 25 P CB 1.266 32.966 31.700 -0.000 0.000 0.855 26 L N 1.457 122.629 121.223 -0.085 0.000 2.370 26 L HA 0.406 4.746 4.340 0.000 0.000 0.266 26 L C 1.024 177.837 176.870 -0.095 0.000 1.002 26 L CA -0.682 54.094 54.840 -0.105 0.000 0.818 26 L CB 2.070 44.024 42.059 -0.175 0.000 1.325 26 L HN 0.389 nan 8.230 nan 0.000 0.418 27 T N -2.974 111.526 114.554 -0.089 0.000 2.802 27 T HA 0.056 4.406 4.350 0.000 0.000 0.305 27 T C 0.922 175.564 174.700 -0.096 0.000 1.053 27 T CA -0.316 61.740 62.100 -0.073 0.000 1.058 27 T CB 1.065 69.908 68.868 -0.041 0.000 0.988 27 T HN 0.781 nan 8.240 nan 0.000 0.539 28 E N 0.296 120.455 120.200 -0.069 0.000 2.070 28 E HA -0.264 4.086 4.350 0.000 0.000 0.197 28 E C 1.995 178.533 176.600 -0.104 0.000 1.004 28 E CA 1.607 57.964 56.400 -0.072 0.000 0.805 28 E CB -0.163 29.513 29.700 -0.040 0.000 0.744 28 E HN 0.817 nan 8.360 nan 0.000 0.451 29 E N 0.527 120.676 120.200 -0.085 0.000 2.085 29 E HA -0.202 4.148 4.350 0.000 0.000 0.194 29 E C 1.807 178.195 176.600 -0.353 0.000 0.994 29 E CA 1.646 57.981 56.400 -0.109 0.000 0.801 29 E CB 0.072 29.798 29.700 0.042 0.000 0.743 29 E HN 0.199 nan 8.360 nan 0.000 0.453 30 K N -0.380 119.793 120.400 -0.378 0.000 2.031 30 K HA -0.029 4.291 4.320 0.000 0.000 0.205 30 K C 2.232 178.586 176.600 -0.411 0.000 1.049 30 K CA 1.370 57.328 56.287 -0.549 0.000 0.939 30 K CB -0.153 32.131 32.500 -0.361 0.000 0.717 30 K HN 0.167 nan 8.250 nan 0.000 0.438 31 I N 1.052 121.467 120.570 -0.258 0.000 2.179 31 I HA -0.283 3.887 4.170 0.000 0.000 0.242 31 I C 2.168 178.173 176.117 -0.186 0.000 1.088 31 I CA 1.023 62.208 61.300 -0.191 0.000 1.357 31 I CB -0.146 37.773 38.000 -0.134 0.000 1.051 31 I HN 0.039 nan 8.210 nan 0.000 0.409 32 K N 1.271 121.562 120.400 -0.183 0.000 2.015 32 K HA -0.245 4.075 4.320 0.000 0.000 0.220 32 K C 2.132 178.625 176.600 -0.179 0.000 1.055 32 K CA 2.234 58.432 56.287 -0.148 0.000 0.951 32 K CB -0.879 31.546 32.500 -0.125 0.000 0.725 32 K HN 0.347 nan 8.250 nan 0.000 0.449 33 A N 0.258 122.895 122.820 -0.305 0.000 1.948 33 A HA -0.176 4.144 4.320 0.000 0.000 0.220 33 A C 2.286 179.731 177.584 -0.232 0.000 1.177 33 A CA 1.824 53.666 52.037 -0.325 0.000 0.636 33 A CB -0.757 17.799 19.000 -0.739 0.000 0.815 33 A HN 0.290 nan 8.150 nan 0.000 0.449 34 L N -0.605 120.470 121.223 -0.247 0.000 2.083 34 L HA -0.164 4.176 4.340 0.000 0.000 0.209 34 L C 2.513 179.334 176.870 -0.082 0.000 1.083 34 L CA 1.025 55.772 54.840 -0.155 0.000 0.752 34 L CB -0.495 41.478 42.059 -0.143 0.000 0.899 34 L HN 0.263 nan 8.230 nan 0.000 0.433 35 V N 0.081 119.951 119.914 -0.073 0.000 2.295 35 V HA -0.299 3.821 4.120 0.000 0.000 0.246 35 V C 3.007 179.081 176.094 -0.033 0.000 1.049 35 V CA 2.285 64.570 62.300 -0.025 0.000 1.024 35 V CB -1.274 30.530 31.823 -0.032 0.000 0.648 35 V HN 0.620 nan 8.190 nan 0.000 0.447 36 E N 0.273 120.442 120.200 -0.051 0.000 2.012 36 E HA -0.291 4.059 4.350 0.000 0.000 0.197 36 E C 2.008 178.577 176.600 -0.051 0.000 1.007 36 E CA 2.077 58.453 56.400 -0.041 0.000 0.816 36 E CB -0.886 28.794 29.700 -0.033 0.000 0.762 36 E HN 0.599 nan 8.360 nan 0.000 0.451 37 I N 0.357 120.892 120.570 -0.059 0.000 2.181 37 I HA -0.365 3.805 4.170 0.000 0.000 0.247 37 I C 2.686 178.731 176.117 -0.120 0.000 1.081 37 I CA 1.878 63.137 61.300 -0.068 0.000 1.340 37 I CB -0.241 37.721 38.000 -0.062 0.000 1.036 37 I HN 0.473 nan 8.210 nan 0.000 0.417 38 C N -0.128 119.084 119.300 -0.146 0.000 2.475 38 C HA -0.089 4.371 4.460 0.000 0.000 0.279 38 C C 3.055 177.898 174.990 -0.246 0.000 1.322 38 C CA 1.214 60.063 59.018 -0.282 0.000 1.734 38 C CB -1.288 26.230 27.740 -0.369 0.000 2.005 38 C HN 0.626 nan 8.230 nan 0.000 0.495 39 T N -0.095 114.400 114.554 -0.098 0.000 2.788 39 T HA -0.159 4.191 4.350 0.000 0.000 0.268 39 T C 1.468 176.126 174.700 -0.072 0.000 1.044 39 T CA 1.523 63.597 62.100 -0.043 0.000 1.139 39 T CB -0.283 68.579 68.868 -0.009 0.000 0.867 39 T HN 0.456 nan 8.240 nan 0.000 0.454 40 E N 1.352 121.502 120.200 -0.083 0.000 2.072 40 E HA 0.077 4.427 4.350 0.000 0.000 0.190 40 E C 2.283 178.810 176.600 -0.121 0.000 0.982 40 E CA 0.896 57.249 56.400 -0.078 0.000 0.803 40 E CB -0.481 29.185 29.700 -0.057 0.000 0.755 40 E HN 0.564 nan 8.360 nan 0.000 0.453 41 M N 0.582 120.071 119.600 -0.185 0.000 2.279 41 M HA -0.138 4.342 4.480 0.000 0.000 0.264 41 M C 2.156 178.301 176.300 -0.258 0.000 1.062 41 M CA 1.080 56.215 55.300 -0.274 0.000 1.099 41 M CB -0.128 32.237 32.600 -0.392 0.000 1.394 41 M HN 0.018 nan 8.290 nan 0.000 0.426 42 E N 1.005 121.074 120.200 -0.218 0.000 2.047 42 E HA -0.156 4.194 4.350 0.000 0.000 0.191 42 E C 1.802 178.353 176.600 -0.082 0.000 0.987 42 E CA 1.359 57.676 56.400 -0.138 0.000 0.799 42 E CB 0.058 29.733 29.700 -0.041 0.000 0.752 42 E HN 0.473 nan 8.360 nan 0.000 0.449 43 K N 0.475 120.834 120.400 -0.069 0.000 2.057 43 K HA -0.125 4.195 4.320 0.000 0.000 0.207 43 K C 2.003 178.571 176.600 -0.053 0.000 1.049 43 K CA 1.276 57.535 56.287 -0.047 0.000 0.931 43 K CB -0.091 32.387 32.500 -0.037 0.000 0.714 43 K HN 0.110 nan 8.250 nan 0.000 0.440 44 E N -0.302 119.853 120.200 -0.075 0.000 2.515 44 E HA -0.072 4.278 4.350 0.000 0.000 0.201 44 E C 0.865 177.421 176.600 -0.074 0.000 1.071 44 E CA 0.419 56.777 56.400 -0.070 0.000 0.880 44 E CB -0.020 29.630 29.700 -0.083 0.000 0.828 44 E HN 0.526 nan 8.360 nan 0.000 0.540 45 G N 1.378 110.128 108.800 -0.083 0.000 2.168 45 G HA2 -0.398 3.562 3.960 0.000 0.000 0.263 45 G HA3 -0.398 3.562 3.960 0.000 0.000 0.263 45 G C 0.845 175.687 174.900 -0.097 0.000 0.977 45 G CA 0.938 45.996 45.100 -0.071 0.000 0.659 45 G HN 0.307 nan 8.290 nan 0.000 0.533 46 K N -0.263 120.036 120.400 -0.169 0.000 2.057 46 K HA 0.176 4.496 4.320 0.000 0.000 0.206 46 K C 1.620 178.062 176.600 -0.263 0.000 1.050 46 K CA 1.479 57.623 56.287 -0.239 0.000 0.935 46 K CB -0.005 32.226 32.500 -0.448 0.000 0.715 46 K HN 0.806 nan 8.250 nan 0.000 0.439 47 I N -2.921 117.463 120.570 -0.310 0.000 2.797 47 I HA 0.424 4.595 4.170 0.000 0.000 0.307 47 I C -0.926 175.126 176.117 -0.108 0.000 1.033 47 I CA -0.917 60.208 61.300 -0.292 0.000 1.071 47 I CB 2.431 40.125 38.000 -0.509 0.000 1.255 47 I HN -0.296 nan 8.210 nan 0.000 0.445 48 S N 2.414 118.115 115.700 0.003 0.000 2.677 48 S HA 0.370 4.840 4.470 0.000 0.000 0.283 48 S C -0.751 173.894 174.600 0.075 0.000 1.159 48 S CA -0.824 57.409 58.200 0.056 0.000 1.001 48 S CB 1.593 64.796 63.200 0.006 0.000 1.032 48 S HN 0.534 nan 8.310 nan 0.000 0.487 49 K N 2.354 122.778 120.400 0.039 0.000 2.511 49 K HA 0.184 4.504 4.320 0.000 0.000 0.280 49 K C -0.406 176.106 176.600 -0.147 0.000 1.008 49 K CA 0.491 56.668 56.287 -0.184 0.000 1.050 49 K CB -0.033 32.319 32.500 -0.248 0.000 0.889 49 K HN 0.429 nan 8.250 nan 0.000 0.484 50 I N -0.080 120.377 120.570 -0.188 0.000 3.108 50 I HA 0.471 4.641 4.170 0.000 0.000 0.312 50 I C 0.718 176.751 176.117 -0.141 0.000 1.095 50 I CA -0.921 60.303 61.300 -0.127 0.000 1.000 50 I CB 1.653 39.599 38.000 -0.091 0.000 1.229 50 I HN 0.557 nan 8.210 nan 0.000 0.454 51 G N 0.730 109.469 108.800 -0.102 0.000 2.630 51 G HA2 0.506 4.466 3.960 0.000 0.000 0.223 51 G HA3 0.506 4.466 3.960 0.000 0.000 0.223 51 G C -1.860 172.987 174.900 -0.088 0.000 1.434 51 G CA -0.551 44.491 45.100 -0.097 0.000 1.057 51 G HN 0.560 nan 8.290 nan 0.000 0.570 52 P HA 0.041 nan 4.420 nan 0.000 0.234 52 P C 1.217 178.475 177.300 -0.070 0.000 1.175 52 P CA 0.719 63.776 63.100 -0.072 0.000 0.801 52 P CB 0.298 31.959 31.700 -0.065 0.000 0.891 53 E N 1.305 121.468 120.200 -0.062 0.000 2.455 53 E HA -0.175 4.175 4.350 0.000 0.000 0.202 53 E C 0.077 176.638 176.600 -0.066 0.000 1.045 53 E CA 0.521 56.886 56.400 -0.058 0.000 0.872 53 E CB -1.297 28.378 29.700 -0.043 0.000 0.792 53 E HN 0.338 nan 8.360 nan 0.000 0.542 54 N N 1.395 120.057 118.700 -0.063 0.000 2.527 54 N HA 0.157 4.897 4.740 0.000 0.000 0.236 54 N C -2.036 173.396 175.510 -0.131 0.000 0.999 54 N CA -1.756 51.267 53.050 -0.045 0.000 0.935 54 N CB 1.466 39.972 38.487 0.031 0.000 1.132 54 N HN -0.255 nan 8.380 nan 0.000 0.511 55 P HA -0.085 nan 4.420 nan 0.000 0.223 55 P C -0.630 176.473 177.300 -0.329 0.000 1.151 55 P CA 0.950 63.821 63.100 -0.381 0.000 0.787 55 P CB 0.029 31.414 31.700 -0.526 0.000 0.788 56 Y N -0.153 120.176 120.300 0.049 0.000 2.357 56 Y HA 0.289 4.839 4.550 0.000 0.000 0.340 56 Y C 1.266 177.208 175.900 0.069 0.000 1.260 56 Y CA 0.067 58.212 58.100 0.075 0.000 1.425 56 Y CB 0.222 38.757 38.460 0.125 0.000 1.326 56 Y HN -0.107 nan 8.280 nan 0.000 0.580 57 N N -0.793 118.065 118.700 0.264 0.000 2.815 57 N HA 0.291 5.031 4.740 0.000 0.000 0.253 57 N C -1.988 173.636 175.510 0.190 0.000 1.202 57 N CA -0.341 52.825 53.050 0.193 0.000 0.925 57 N CB 2.096 40.654 38.487 0.119 0.000 1.622 57 N HN 0.682 nan 8.380 nan 0.000 0.497 58 T N 1.784 116.444 114.554 0.178 0.000 2.903 58 T HA 0.594 4.944 4.350 0.000 0.000 0.299 58 T C -2.874 171.868 174.700 0.070 0.000 1.093 58 T CA -0.922 61.249 62.100 0.118 0.000 1.002 58 T CB 2.325 71.232 68.868 0.065 0.000 1.127 58 T HN 0.322 nan 8.240 nan 0.000 0.488 59 P HA 0.546 nan 4.420 nan 0.000 0.286 59 P C -1.075 176.178 177.300 -0.079 0.000 1.261 59 P CA -0.653 62.436 63.100 -0.019 0.000 0.821 59 P CB 0.829 32.645 31.700 0.194 0.000 1.013 60 V N -0.037 119.761 119.914 -0.192 0.000 3.001 60 V HA 0.928 5.048 4.120 0.000 0.000 0.314 60 V C -0.625 175.411 176.094 -0.096 0.000 1.099 60 V CA -1.024 61.197 62.300 -0.131 0.000 0.989 60 V CB 1.556 33.266 31.823 -0.189 0.000 1.040 60 V HN 0.701 nan 8.190 nan 0.000 0.434 61 F N -0.541 119.226 119.950 -0.305 0.000 2.858 61 F HA 0.965 5.492 4.527 0.000 0.000 0.319 61 F C -0.621 175.099 175.800 -0.133 0.000 1.166 61 F CA -0.697 57.136 58.000 -0.277 0.000 0.899 61 F CB 0.804 39.633 39.000 -0.286 0.000 1.332 61 F HN 0.928 nan 8.300 nan 0.000 0.461 62 A N 0.775 123.425 122.820 -0.283 0.000 2.350 62 A HA 0.840 5.160 4.320 0.000 0.000 0.318 62 A C -0.006 177.631 177.584 0.089 0.000 1.132 62 A CA -0.345 51.581 52.037 -0.185 0.000 0.811 62 A CB 1.273 20.150 19.000 -0.206 0.000 1.313 62 A HN 1.234 nan 8.150 nan 0.000 0.454 63 I N -3.041 117.678 120.570 0.248 0.000 4.433 63 I HA 0.347 4.517 4.170 0.000 0.000 0.322 63 I C -0.018 176.158 176.117 0.098 0.000 1.284 63 I CA -0.176 61.276 61.300 0.253 0.000 1.269 63 I CB 0.129 38.203 38.000 0.123 0.000 1.219 63 I HN 0.109 nan 8.210 nan 0.000 0.436 64 K N 3.378 123.717 120.400 -0.102 0.000 2.234 64 K HA 0.482 4.802 4.320 0.000 0.000 0.277 64 K C 0.394 176.281 176.600 -1.190 0.000 1.038 64 K CA 0.137 56.144 56.287 -0.468 0.000 0.888 64 K CB 1.975 34.291 32.500 -0.307 0.000 1.091 64 K HN 0.299 nan 8.250 nan 0.000 0.467 65 K N 3.589 123.466 120.400 -0.872 0.000 3.257 65 K HA 0.080 4.401 4.320 0.000 0.000 0.185 65 K C 1.469 177.784 176.600 -0.476 0.000 1.120 65 K CA 0.673 56.447 56.287 -0.855 0.000 1.419 65 K CB -0.514 31.741 32.500 -0.408 0.000 1.952 65 K HN 0.547 nan 8.250 nan 0.000 0.477 66 K N 0.294 120.543 120.400 -0.252 0.000 2.600 66 K HA -0.179 4.141 4.320 0.000 0.000 0.227 66 K C 1.531 178.049 176.600 -0.137 0.000 0.670 66 K CA 2.197 58.397 56.287 -0.146 0.000 0.847 66 K CB -0.832 31.617 32.500 -0.086 0.000 0.279 66 K HN 0.568 nan 8.250 nan 0.000 1.058 67 D N 0.347 120.690 120.400 -0.095 0.000 2.413 67 D HA 0.132 4.772 4.640 0.000 0.000 0.237 67 D C 0.785 177.034 176.300 -0.085 0.000 1.171 67 D CA 0.530 54.484 54.000 -0.077 0.000 0.839 67 D CB -0.111 40.661 40.800 -0.047 0.000 0.950 67 D HN 0.484 nan 8.370 nan 0.000 0.499 68 S N -2.266 113.361 115.700 -0.121 0.000 2.505 68 S HA 0.703 5.173 4.470 0.000 0.000 0.273 68 S C 1.316 175.836 174.600 -0.133 0.000 1.123 68 S CA 0.351 58.479 58.200 -0.119 0.000 1.006 68 S CB 0.172 63.290 63.200 -0.137 0.000 1.243 68 S HN 0.647 nan 8.310 nan 0.000 0.498 69 T N 0.329 114.801 114.554 -0.137 0.000 2.689 69 T HA 0.536 4.886 4.350 0.000 0.000 0.308 69 T C 0.133 174.730 174.700 -0.172 0.000 1.021 69 T CA -0.135 61.890 62.100 -0.125 0.000 0.973 69 T CB -0.386 68.422 68.868 -0.100 0.000 1.113 69 T HN 0.532 nan 8.240 nan 0.000 0.522 70 K N -0.545 119.785 120.400 -0.118 0.000 2.138 70 K HA 0.300 4.620 4.320 0.000 0.000 0.251 70 K C -0.866 175.689 176.600 -0.075 0.000 1.015 70 K CA -0.167 56.063 56.287 -0.096 0.000 0.917 70 K CB 0.208 32.706 32.500 -0.003 0.000 1.021 70 K HN 0.665 nan 8.250 nan 0.000 0.485 71 W N 1.534 122.809 121.300 -0.042 0.000 2.347 71 W HA 0.014 4.674 4.660 0.000 0.000 0.333 71 W C 0.687 177.166 176.519 -0.067 0.000 1.383 71 W CA -0.005 57.307 57.345 -0.056 0.000 1.283 71 W CB 0.253 29.680 29.460 -0.054 0.000 1.253 71 W HN 0.333 nan 8.180 nan 0.000 0.563 72 R N 4.912 125.527 120.500 0.193 0.000 2.246 72 R HA 0.182 4.523 4.340 0.000 0.000 0.332 72 R C -0.104 176.195 176.300 -0.001 0.000 0.974 72 R CA -0.685 55.453 56.100 0.064 0.000 0.837 72 R CB 0.607 30.907 30.300 -0.000 0.000 1.145 72 R HN 0.310 nan 8.270 nan 0.000 0.467 73 K N 4.740 125.122 120.400 -0.030 0.000 2.401 73 K HA 0.126 4.446 4.320 0.000 0.000 0.278 73 K C -1.310 175.178 176.600 -0.185 0.000 1.018 73 K CA -0.234 55.969 56.287 -0.139 0.000 0.981 73 K CB 0.621 33.055 32.500 -0.110 0.000 0.933 73 K HN 0.492 nan 8.250 nan 0.000 0.477 74 L N 4.903 125.892 121.223 -0.390 0.000 2.410 74 L HA 0.370 4.710 4.340 0.000 0.000 0.270 74 L C -1.541 175.158 176.870 -0.286 0.000 0.983 74 L CA -0.733 53.887 54.840 -0.366 0.000 0.822 74 L CB 1.984 43.657 42.059 -0.644 0.000 1.285 74 L HN 0.378 nan 8.230 nan 0.000 0.409 75 V N 3.505 123.334 119.914 -0.141 0.000 2.459 75 V HA 0.339 4.459 4.120 0.000 0.000 0.295 75 V C -0.601 175.409 176.094 -0.139 0.000 1.029 75 V CA -0.660 61.464 62.300 -0.294 0.000 0.874 75 V CB 1.682 33.036 31.823 -0.781 0.000 0.985 75 V HN 0.797 nan 8.190 nan 0.000 0.438 76 D N 3.250 123.655 120.400 0.008 0.000 2.483 76 D HA 0.224 4.864 4.640 0.000 0.000 0.220 76 D C 0.370 176.692 176.300 0.037 0.000 1.173 76 D CA 0.078 54.171 54.000 0.156 0.000 0.964 76 D CB 0.001 40.987 40.800 0.310 0.000 1.046 76 D HN 0.450 nan 8.370 nan 0.000 0.517 77 F N 1.753 121.814 119.950 0.185 0.000 2.731 77 F HA 0.204 4.731 4.527 0.000 0.000 0.304 77 F C 2.223 178.118 175.800 0.158 0.000 1.133 77 F CA -0.445 57.660 58.000 0.175 0.000 1.380 77 F CB 0.167 39.293 39.000 0.210 0.000 1.079 77 F HN 0.270 nan 8.300 nan 0.000 0.550 78 R N 0.455 121.105 120.500 0.251 0.000 2.134 78 R HA -0.267 4.073 4.340 0.000 0.000 0.248 78 R C 2.065 178.442 176.300 0.129 0.000 1.143 78 R CA 2.047 58.228 56.100 0.135 0.000 0.957 78 R CB -0.246 30.054 30.300 0.001 0.000 0.867 78 R HN 0.197 nan 8.270 nan 0.000 0.441 79 E N 0.445 120.730 120.200 0.142 0.000 2.028 79 E HA -0.168 4.182 4.350 0.000 0.000 0.191 79 E C 1.762 178.453 176.600 0.152 0.000 0.988 79 E CA 0.928 57.401 56.400 0.121 0.000 0.799 79 E CB -0.301 29.471 29.700 0.121 0.000 0.755 79 E HN 0.111 nan 8.360 nan 0.000 0.447 80 L N 1.183 122.550 121.223 0.241 0.000 2.012 80 L HA -0.222 4.118 4.340 0.000 0.000 0.210 80 L C 1.556 178.590 176.870 0.274 0.000 1.073 80 L CA 1.932 56.933 54.840 0.269 0.000 0.748 80 L CB -0.975 41.321 42.059 0.395 0.000 0.891 80 L HN 0.139 nan 8.230 nan 0.000 0.431 81 N N 0.195 119.063 118.700 0.280 0.000 2.094 81 N HA -0.225 4.515 4.740 0.000 0.000 0.191 81 N C 1.712 177.270 175.510 0.079 0.000 1.023 81 N CA 1.782 54.930 53.050 0.163 0.000 0.857 81 N CB -0.339 38.227 38.487 0.132 0.000 1.013 81 N HN 0.479 nan 8.380 nan 0.000 0.426 82 K N 0.318 120.762 120.400 0.073 0.000 2.147 82 K HA -0.018 4.302 4.320 0.000 0.000 0.205 82 K C 1.940 178.551 176.600 0.018 0.000 1.049 82 K CA 0.869 57.173 56.287 0.028 0.000 0.936 82 K CB -0.052 32.460 32.500 0.021 0.000 0.722 82 K HN 0.101 nan 8.250 nan 0.000 0.446 83 R N 0.370 120.896 120.500 0.043 0.000 2.240 83 R HA 0.054 4.394 4.340 0.000 0.000 0.203 83 R C 0.391 176.706 176.300 0.026 0.000 1.011 83 R CA 0.446 56.554 56.100 0.013 0.000 1.007 83 R CB 0.346 30.636 30.300 -0.018 0.000 0.911 83 R HN -0.017 nan 8.270 nan 0.000 0.468 84 T N 1.578 116.184 114.554 0.087 0.000 2.889 84 T HA 0.103 4.453 4.350 0.000 0.000 0.291 84 T C -0.377 174.257 174.700 -0.111 0.000 0.995 84 T CA -0.579 61.584 62.100 0.105 0.000 1.092 84 T CB 1.326 70.352 68.868 0.264 0.000 0.954 84 T HN 0.163 nan 8.240 nan 0.000 0.506 85 Q N 2.324 121.996 119.800 -0.213 0.000 2.364 85 Q HA 0.236 4.576 4.340 0.000 0.000 0.267 85 Q C -0.511 175.073 176.000 -0.693 0.000 0.999 85 Q CA -0.121 55.462 55.803 -0.366 0.000 0.886 85 Q CB 0.396 28.940 28.738 -0.323 0.000 1.243 85 Q HN 0.416 nan 8.270 nan 0.000 0.415 86 D N 1.614 121.731 120.400 -0.470 0.000 2.302 86 D HA 0.143 4.783 4.640 0.000 0.000 0.248 86 D C -0.750 175.261 176.300 -0.482 0.000 1.094 86 D CA -0.099 53.645 54.000 -0.427 0.000 0.897 86 D CB 0.561 41.258 40.800 -0.172 0.000 1.200 86 D HN 0.457 nan 8.370 nan 0.000 0.429 87 F N 0.998 120.890 119.950 -0.097 0.000 2.375 87 F HA 0.200 4.727 4.527 0.000 0.000 0.362 87 F C 1.813 177.583 175.800 -0.049 0.000 1.129 87 F CA -0.724 57.228 58.000 -0.079 0.000 1.154 87 F CB -0.614 38.322 39.000 -0.107 0.000 1.205 87 F HN 0.690 nan 8.300 nan 0.000 0.513 88 W N 1.173 122.522 121.300 0.082 0.000 2.088 88 W HA -0.209 4.451 4.660 0.000 0.000 0.357 88 W C 0.950 177.501 176.519 0.053 0.000 1.673 88 W CA 3.239 60.615 57.345 0.052 0.000 1.840 88 W CB -1.467 28.023 29.460 0.050 0.000 0.952 88 W HN 0.895 nan 8.180 nan 0.000 0.467 89 E N -4.334 115.905 120.200 0.065 0.000 2.391 89 E HA 0.851 5.201 4.350 0.000 0.000 0.256 89 E C 1.408 178.038 176.600 0.049 0.000 0.975 89 E CA 1.503 57.934 56.400 0.051 0.000 0.881 89 E CB 0.279 30.001 29.700 0.037 0.000 1.728 89 E HN 2.532 nan 8.360 nan 0.000 0.446 90 V N -3.377 116.561 119.914 0.040 0.000 0.479 90 V HA 0.032 4.152 4.120 0.000 0.000 0.092 90 V C 1.991 178.116 176.094 0.052 0.000 2.409 90 V CA 2.318 64.637 62.300 0.031 0.000 3.650 90 V CB -2.143 29.684 31.823 0.007 0.000 0.931 90 V HN 1.910 nan 8.190 nan 0.000 0.977 91 Q N -0.308 119.532 119.800 0.066 0.000 2.376 91 Q HA 0.866 5.206 4.340 0.000 0.000 0.206 91 Q C 1.705 177.768 176.000 0.104 0.000 0.921 91 Q CA 2.314 58.176 55.803 0.099 0.000 0.911 91 Q CB -0.411 28.393 28.738 0.110 0.000 1.032 91 Q HN 2.752 nan 8.270 nan 0.000 0.510 92 L N -1.214 120.057 121.223 0.081 0.000 2.399 92 L HA 0.785 5.125 4.340 0.000 0.000 0.266 92 L C 2.007 178.916 176.870 0.065 0.000 1.114 92 L CA 0.222 55.105 54.840 0.073 0.000 0.804 92 L CB -0.170 41.922 42.059 0.055 0.000 1.146 92 L HN 1.224 nan 8.230 nan 0.000 0.451 93 G N 0.397 109.235 108.800 0.063 0.000 4.148 93 G HA2 -0.022 3.938 3.960 0.000 0.000 0.221 93 G HA3 -0.022 3.938 3.960 0.000 0.000 0.221 93 G C 0.741 175.679 174.900 0.063 0.000 1.373 93 G CA 0.841 45.974 45.100 0.054 0.000 0.940 93 G HN 2.665 nan 8.290 nan 0.000 0.610 94 I N 2.514 123.124 120.570 0.067 0.000 2.328 94 I HA 0.861 5.031 4.170 0.000 0.000 0.287 94 I C -1.023 175.152 176.117 0.097 0.000 1.012 94 I CA -0.917 60.425 61.300 0.071 0.000 1.195 94 I CB 0.867 38.901 38.000 0.058 0.000 1.350 94 I HN 0.489 nan 8.210 nan 0.000 0.464 95 P HA 0.260 nan 4.420 nan 0.000 0.297 95 P C -0.177 177.220 177.300 0.162 0.000 1.136 95 P CA -0.287 62.909 63.100 0.161 0.000 0.704 95 P CB 0.355 32.162 31.700 0.180 0.000 1.779 96 H N 2.285 121.383 119.070 0.048 0.000 3.094 96 H HA 0.046 4.602 4.556 0.000 0.000 0.320 96 H C -1.365 173.897 175.328 -0.110 0.000 1.000 96 H CA -0.187 55.800 56.048 -0.101 0.000 1.413 96 H CB 0.022 29.675 29.762 -0.183 0.000 1.405 96 H HN 0.094 nan 8.280 nan 0.000 0.586 97 P HA 0.077 nan 4.420 nan 0.000 0.252 97 P C 0.248 177.250 177.300 -0.497 0.000 1.727 97 P CA -0.160 62.651 63.100 -0.482 0.000 1.134 97 P CB -0.168 31.288 31.700 -0.407 0.000 1.876 98 A N 2.680 125.380 122.820 -0.200 0.000 2.285 98 A HA -0.037 4.283 4.320 0.000 0.000 0.214 98 A C 2.034 179.559 177.584 -0.098 0.000 1.188 98 A CA 1.521 53.516 52.037 -0.071 0.000 0.707 98 A CB -0.892 18.112 19.000 0.007 0.000 0.771 98 A HN 0.499 nan 8.150 nan 0.000 0.488 99 G N -1.100 107.622 108.800 -0.130 0.000 2.719 99 G HA2 0.140 4.100 3.960 0.000 0.000 0.211 99 G HA3 0.140 4.100 3.960 0.000 0.000 0.211 99 G C 1.220 176.055 174.900 -0.109 0.000 1.140 99 G CA 0.577 45.621 45.100 -0.094 0.000 0.790 99 G HN 0.433 nan 8.290 nan 0.000 0.529 100 L N 2.011 123.140 121.223 -0.156 0.000 2.089 100 L HA -0.152 4.188 4.340 0.000 0.000 0.213 100 L C 2.828 179.622 176.870 -0.127 0.000 1.079 100 L CA 2.465 57.224 54.840 -0.136 0.000 0.758 100 L CB -0.283 41.654 42.059 -0.203 0.000 0.891 100 L HN 0.359 nan 8.230 nan 0.000 0.433 101 K N -0.656 119.668 120.400 -0.128 0.000 2.283 101 K HA -0.175 4.145 4.320 0.000 0.000 0.202 101 K C 1.549 178.051 176.600 -0.163 0.000 1.048 101 K CA 1.494 57.698 56.287 -0.138 0.000 0.948 101 K CB -0.353 32.080 32.500 -0.112 0.000 0.742 101 K HN 0.396 nan 8.250 nan 0.000 0.458 102 K N 1.028 121.352 120.400 -0.126 0.000 2.404 102 K HA 0.124 4.444 4.320 0.000 0.000 0.194 102 K C 0.130 176.660 176.600 -0.117 0.000 1.023 102 K CA -0.208 56.013 56.287 -0.110 0.000 1.094 102 K CB 0.123 32.580 32.500 -0.071 0.000 0.841 102 K HN 0.224 nan 8.250 nan 0.000 0.523 103 N N 1.857 120.477 118.700 -0.133 0.000 2.453 103 N HA -0.044 4.696 4.740 0.000 0.000 0.253 103 N C 0.704 176.127 175.510 -0.146 0.000 1.252 103 N CA 0.068 53.050 53.050 -0.115 0.000 0.917 103 N CB 0.868 39.301 38.487 -0.089 0.000 1.117 103 N HN 0.002 nan 8.380 nan 0.000 0.442 104 K N 0.552 120.888 120.400 -0.107 0.000 2.148 104 K HA -0.027 4.293 4.320 0.000 0.000 0.204 104 K C -0.137 176.391 176.600 -0.118 0.000 1.050 104 K CA 0.934 57.170 56.287 -0.085 0.000 0.942 104 K CB 0.208 32.678 32.500 -0.050 0.000 0.724 104 K HN 0.438 nan 8.250 nan 0.000 0.446 105 S N -0.595 114.945 115.700 -0.267 0.000 2.541 105 S HA 0.466 4.936 4.470 0.000 0.000 0.271 105 S C -1.341 173.068 174.600 -0.319 0.000 1.133 105 S CA -0.854 57.030 58.200 -0.528 0.000 0.876 105 S CB 2.815 65.483 63.200 -0.886 0.000 1.105 105 S HN -0.079 nan 8.310 nan 0.000 0.470 106 V N 1.961 121.699 119.914 -0.293 0.000 2.808 106 V HA 0.661 4.781 4.120 0.000 0.000 0.308 106 V C -0.705 175.378 176.094 -0.018 0.000 1.099 106 V CA -0.533 61.736 62.300 -0.051 0.000 0.920 106 V CB 2.384 34.188 31.823 -0.033 0.000 1.014 106 V HN 0.968 nan 8.190 nan 0.000 0.425 107 T N 3.346 117.949 114.554 0.081 0.000 2.841 107 T HA 0.657 5.007 4.350 0.000 0.000 0.283 107 T C -0.614 174.075 174.700 -0.018 0.000 1.000 107 T CA -0.554 61.573 62.100 0.045 0.000 0.977 107 T CB 1.875 70.793 68.868 0.082 0.000 0.979 107 T HN 0.381 nan 8.240 nan 0.000 0.446 108 V N 4.067 123.941 119.914 -0.066 0.000 2.384 108 V HA 0.516 4.636 4.120 0.000 0.000 0.287 108 V C -0.451 175.563 176.094 -0.133 0.000 1.020 108 V CA -0.794 61.364 62.300 -0.237 0.000 0.850 108 V CB 0.962 32.539 31.823 -0.409 0.000 0.987 108 V HN 0.715 nan 8.190 nan 0.000 0.436 109 L N 3.550 124.687 121.223 -0.144 0.000 2.333 109 L HA 0.536 4.876 4.340 0.000 0.000 0.280 109 L C -0.304 176.491 176.870 -0.124 0.000 1.004 109 L CA -0.572 54.201 54.840 -0.112 0.000 0.820 109 L CB 2.009 44.005 42.059 -0.104 0.000 1.247 109 L HN 0.588 nan 8.230 nan 0.000 0.416 110 D N 2.319 122.648 120.400 -0.119 0.000 2.390 110 D HA 0.250 4.890 4.640 0.000 0.000 0.249 110 D C 0.242 176.441 176.300 -0.169 0.000 1.144 110 D CA -0.107 53.817 54.000 -0.128 0.000 0.880 110 D CB 1.553 42.281 40.800 -0.120 0.000 1.182 110 D HN 0.244 nan 8.370 nan 0.000 0.451 111 V N 1.866 121.647 119.914 -0.222 0.000 3.111 111 V HA 0.391 4.511 4.120 0.000 0.000 0.343 111 V C 1.700 177.466 176.094 -0.548 0.000 1.417 111 V CA -0.056 62.049 62.300 -0.325 0.000 1.142 111 V CB 0.378 32.023 31.823 -0.296 0.000 1.114 111 V HN 0.552 nan 8.190 nan 0.000 0.520 112 G N 1.333 109.850 108.800 -0.471 0.000 2.471 112 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 112 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 112 G C 0.809 175.237 174.900 -0.787 0.000 1.125 112 G CA 1.238 45.983 45.100 -0.591 0.000 0.775 112 G HN 0.608 nan 8.290 nan 0.000 0.548 113 D N 1.463 121.488 120.400 -0.625 0.000 2.182 113 D HA -0.043 4.598 4.640 0.000 0.000 0.201 113 D C 2.560 178.540 176.300 -0.533 0.000 0.986 113 D CA 1.104 54.759 54.000 -0.576 0.000 0.847 113 D CB -0.346 40.289 40.800 -0.275 0.000 0.942 113 D HN 0.336 nan 8.370 nan 0.000 0.467 114 A N -0.169 122.283 122.820 -0.613 0.000 2.070 114 A HA -0.173 4.147 4.320 0.000 0.000 0.220 114 A C 1.698 178.862 177.584 -0.700 0.000 1.159 114 A CA 0.897 52.566 52.037 -0.614 0.000 0.656 114 A CB -0.977 17.578 19.000 -0.742 0.000 0.800 114 A HN 0.410 nan 8.150 nan 0.000 0.453 115 Y N -1.807 118.149 120.300 -0.573 0.000 2.337 115 Y HA -0.039 4.511 4.550 0.000 0.000 0.293 115 Y C 1.839 177.750 175.900 0.018 0.000 1.123 115 Y CA 0.337 58.205 58.100 -0.387 0.000 1.201 115 Y CB -0.328 37.958 38.460 -0.290 0.000 1.011 115 Y HN 0.338 nan 8.280 nan 0.000 0.545 116 F N 0.291 120.285 119.950 0.075 0.000 2.529 116 F HA -0.252 4.275 4.527 0.000 0.000 0.297 116 F C 2.305 178.146 175.800 0.067 0.000 1.114 116 F CA 0.432 58.483 58.000 0.085 0.000 1.467 116 F CB -0.202 38.830 39.000 0.054 0.000 1.096 116 F HN 0.223 nan 8.300 nan 0.000 0.586 117 S N -0.414 115.433 115.700 0.245 0.000 2.339 117 S HA -0.015 4.455 4.470 0.000 0.000 0.213 117 S C 0.754 175.461 174.600 0.178 0.000 1.033 117 S CA -0.060 58.250 58.200 0.183 0.000 0.950 117 S CB -0.879 62.426 63.200 0.174 0.000 0.893 117 S HN -0.074 nan 8.310 nan 0.000 0.492 118 V N 5.971 126.013 119.914 0.213 0.000 2.493 118 V HA 0.218 4.338 4.120 0.000 0.000 0.292 118 V C -1.929 174.258 176.094 0.155 0.000 1.016 118 V CA -1.274 61.141 62.300 0.191 0.000 1.097 118 V CB -0.145 31.829 31.823 0.250 0.000 0.947 118 V HN 0.467 nan 8.190 nan 0.000 0.479 119 P HA 0.237 nan 4.420 nan 0.000 0.274 119 P C -0.741 176.611 177.300 0.086 0.000 1.231 119 P CA -0.542 62.614 63.100 0.093 0.000 0.790 119 P CB 1.484 33.225 31.700 0.069 0.000 0.951 120 L N 2.007 123.275 121.223 0.075 0.000 2.343 120 L HA 0.358 4.698 4.340 0.000 0.000 0.275 120 L C 0.285 177.191 176.870 0.061 0.000 1.056 120 L CA -0.472 54.402 54.840 0.057 0.000 0.804 120 L CB 0.373 42.447 42.059 0.025 0.000 1.203 120 L HN 0.361 nan 8.230 nan 0.000 0.440 121 D N 3.019 123.460 120.400 0.068 0.000 2.586 121 D HA -0.122 4.518 4.640 0.000 0.000 0.234 121 D C 0.838 177.188 176.300 0.083 0.000 1.132 121 D CA 0.314 54.364 54.000 0.083 0.000 0.860 121 D CB 0.908 41.773 40.800 0.109 0.000 1.159 121 D HN 0.662 nan 8.370 nan 0.000 0.490 122 E N 3.303 123.535 120.200 0.053 0.000 2.097 122 E HA -0.229 4.121 4.350 0.000 0.000 0.196 122 E C 0.922 177.526 176.600 0.006 0.000 1.000 122 E CA 1.308 57.724 56.400 0.027 0.000 0.804 122 E CB 0.207 29.919 29.700 0.019 0.000 0.740 122 E HN 0.588 nan 8.360 nan 0.000 0.454 123 D N -0.552 119.865 120.400 0.029 0.000 2.117 123 D HA -0.146 4.495 4.640 0.000 0.000 0.198 123 D C 1.775 178.019 176.300 -0.094 0.000 0.982 123 D CA 0.640 54.634 54.000 -0.011 0.000 0.828 123 D CB -0.579 40.250 40.800 0.049 0.000 0.967 123 D HN 0.199 nan 8.370 nan 0.000 0.464 124 F N 1.814 121.681 119.950 -0.139 0.000 2.293 124 F HA -0.049 4.478 4.527 0.000 0.000 0.300 124 F C 2.188 177.791 175.800 -0.328 0.000 1.086 124 F CA 0.828 58.710 58.000 -0.196 0.000 1.375 124 F CB 0.112 39.110 39.000 -0.004 0.000 1.045 124 F HN -0.209 nan 8.300 nan 0.000 0.516 125 R N 0.877 121.337 120.500 -0.066 0.000 2.174 125 R HA -0.261 4.079 4.340 0.000 0.000 0.253 125 R C 2.226 178.405 176.300 -0.202 0.000 1.165 125 R CA 2.103 58.152 56.100 -0.085 0.000 0.984 125 R CB -0.662 29.629 30.300 -0.015 0.000 0.873 125 R HN 0.433 nan 8.270 nan 0.000 0.456 126 K N 0.180 120.350 120.400 -0.383 0.000 2.103 126 K HA -0.200 4.120 4.320 0.000 0.000 0.207 126 K C 1.497 177.913 176.600 -0.306 0.000 1.048 126 K CA 1.795 57.891 56.287 -0.318 0.000 0.930 126 K CB -0.572 31.724 32.500 -0.340 0.000 0.716 126 K HN 0.366 nan 8.250 nan 0.000 0.444 127 Y N 2.523 122.514 120.300 -0.514 0.000 2.680 127 Y HA -0.082 4.468 4.550 0.000 0.000 0.303 127 Y C 1.887 177.631 175.900 -0.261 0.000 1.166 127 Y CA 0.713 58.437 58.100 -0.628 0.000 1.344 127 Y CB -0.258 37.559 38.460 -1.071 0.000 1.002 127 Y HN 0.324 nan 8.280 nan 0.000 0.537 128 T N -2.673 111.886 114.554 0.009 0.000 3.145 128 T HA 0.470 4.820 4.350 0.000 0.000 0.255 128 T C 0.759 175.732 174.700 0.456 0.000 1.039 128 T CA -0.149 62.113 62.100 0.270 0.000 0.928 128 T CB -0.219 68.763 68.868 0.190 0.000 1.029 128 T HN 0.214 nan 8.240 nan 0.000 0.554 129 A N 1.939 124.935 122.820 0.294 0.000 2.540 129 A HA 0.525 4.845 4.320 0.000 0.000 0.239 129 A C -0.053 177.740 177.584 0.348 0.000 1.061 129 A CA -0.293 51.899 52.037 0.258 0.000 0.758 129 A CB -0.596 18.511 19.000 0.178 0.000 0.991 129 A HN 0.824 nan 8.150 nan 0.000 0.502 130 F N -0.672 119.363 119.950 0.142 0.000 2.645 130 F HA 0.810 5.337 4.527 0.000 0.000 0.310 130 F C -0.440 175.399 175.800 0.064 0.000 1.102 130 F CA -0.760 57.290 58.000 0.083 0.000 0.952 130 F CB 1.463 40.502 39.000 0.065 0.000 1.326 130 F HN 0.359 nan 8.300 nan 0.000 0.456 131 T N 2.836 117.470 114.554 0.134 0.000 2.886 131 T HA 0.580 4.930 4.350 0.000 0.000 0.292 131 T C -0.646 174.086 174.700 0.053 0.000 1.012 131 T CA -0.460 61.634 62.100 -0.010 0.000 0.982 131 T CB 1.634 70.476 68.868 -0.044 0.000 1.018 131 T HN 0.589 nan 8.240 nan 0.000 0.451 132 I N 5.654 126.237 120.570 0.021 0.000 2.315 132 I HA 0.325 4.495 4.170 0.000 0.000 0.291 132 I C -1.819 174.267 176.117 -0.050 0.000 1.006 132 I CA -2.283 59.028 61.300 0.018 0.000 1.265 132 I CB 1.628 39.670 38.000 0.071 0.000 1.387 132 I HN 0.349 nan 8.210 nan 0.000 0.475 133 P HA 0.209 nan 4.420 nan 0.000 0.277 133 P C -1.006 176.249 177.300 -0.075 0.000 1.271 133 P CA -0.409 62.643 63.100 -0.081 0.000 0.795 133 P CB 1.242 32.882 31.700 -0.099 0.000 1.101 134 S N -0.729 114.931 115.700 -0.067 0.000 2.526 134 S HA 0.491 4.961 4.470 0.000 0.000 0.293 134 S C 0.155 174.723 174.600 -0.053 0.000 1.092 134 S CA -0.971 57.193 58.200 -0.060 0.000 0.980 134 S CB 0.472 63.639 63.200 -0.055 0.000 1.048 134 S HN 0.293 nan 8.310 nan 0.000 0.483 135 I N 2.971 123.511 120.570 -0.051 0.000 2.752 135 I HA -0.000 4.170 4.170 0.000 0.000 0.286 135 I C 1.013 177.108 176.117 -0.036 0.000 1.180 135 I CA 0.586 61.860 61.300 -0.043 0.000 1.404 135 I CB -0.646 37.330 38.000 -0.040 0.000 1.389 135 I HN 1.005 nan 8.210 nan 0.000 0.549 136 N N 5.792 124.472 118.700 -0.033 0.000 2.741 136 N HA -0.290 4.450 4.740 0.000 0.000 0.250 136 N C -0.072 175.421 175.510 -0.029 0.000 1.115 136 N CA 1.108 54.142 53.050 -0.027 0.000 0.724 136 N CB -1.012 37.462 38.487 -0.023 0.000 1.090 136 N HN 0.867 nan 8.380 nan 0.000 0.558 137 N N -1.456 117.223 118.700 -0.034 0.000 2.740 137 N HA -0.280 4.460 4.740 0.000 0.000 0.248 137 N C 0.611 176.099 175.510 -0.036 0.000 1.062 137 N CA 0.998 54.027 53.050 -0.036 0.000 0.704 137 N CB -0.797 37.671 38.487 -0.031 0.000 0.968 137 N HN 0.762 nan 8.380 nan 0.000 0.547 138 E N 0.517 120.695 120.200 -0.037 0.000 2.015 138 E HA -0.059 4.291 4.350 0.000 0.000 0.191 138 E C 0.000 176.575 176.600 -0.042 0.000 0.991 138 E CA 1.164 57.542 56.400 -0.036 0.000 0.802 138 E CB 0.254 29.933 29.700 -0.035 0.000 0.759 138 E HN 0.286 nan 8.360 nan 0.000 0.447 139 T N 2.302 116.827 114.554 -0.048 0.000 2.767 139 T HA 0.156 4.506 4.350 0.000 0.000 0.288 139 T C -2.061 172.601 174.700 -0.062 0.000 0.963 139 T CA -1.432 60.635 62.100 -0.056 0.000 1.019 139 T CB 1.480 70.311 68.868 -0.062 0.000 0.923 139 T HN 0.035 nan 8.240 nan 0.000 0.468 140 P HA -0.078 nan 4.420 nan 0.000 0.219 140 P C 0.586 177.840 177.300 -0.077 0.000 1.153 140 P CA 1.595 64.655 63.100 -0.067 0.000 0.865 140 P CB -0.017 31.640 31.700 -0.072 0.000 0.788 141 G N -1.663 107.080 108.800 -0.095 0.000 2.462 141 G HA2 0.132 4.092 3.960 0.000 0.000 0.424 141 G HA3 0.132 4.092 3.960 0.000 0.000 0.424 141 G C -1.234 173.571 174.900 -0.158 0.000 1.573 141 G CA -0.929 44.106 45.100 -0.108 0.000 0.913 141 G HN -0.034 nan 8.290 nan 0.000 0.672 142 I N 2.310 122.773 120.570 -0.178 0.000 2.291 142 I HA 0.359 4.529 4.170 0.000 0.000 0.292 142 I C 0.837 176.685 176.117 -0.448 0.000 1.064 142 I CA -0.379 60.730 61.300 -0.318 0.000 1.269 142 I CB 0.395 38.249 38.000 -0.242 0.000 1.418 142 I HN 0.355 nan 8.210 nan 0.000 0.485 143 R N 5.995 126.180 120.500 -0.525 0.000 2.404 143 R HA 0.640 4.980 4.340 0.000 0.000 0.291 143 R C -1.340 174.518 176.300 -0.737 0.000 1.025 143 R CA -0.535 55.267 56.100 -0.496 0.000 0.991 143 R CB 1.492 31.610 30.300 -0.304 0.000 1.053 143 R HN 0.471 nan 8.270 nan 0.000 0.479 144 Y N 0.240 120.181 120.300 -0.598 0.000 2.519 144 Y HA 0.134 4.684 4.550 0.000 0.000 0.336 144 Y C -0.443 175.186 175.900 -0.452 0.000 1.089 144 Y CA -1.070 56.665 58.100 -0.609 0.000 1.025 144 Y CB 2.407 40.296 38.460 -0.952 0.000 1.318 144 Y HN 0.487 nan 8.280 nan 0.000 0.452 145 Q N 1.443 121.253 119.800 0.016 0.000 2.353 145 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 145 Q C -1.776 174.331 176.000 0.180 0.000 1.045 145 Q CA -1.114 54.776 55.803 0.145 0.000 0.811 145 Q CB 2.154 30.936 28.738 0.073 0.000 1.305 145 Q HN 0.637 nan 8.270 nan 0.000 0.447 146 Y N 1.896 122.291 120.300 0.159 0.000 2.578 146 Y HA 0.012 4.562 4.550 0.000 0.000 0.339 146 Y C 1.151 177.064 175.900 0.022 0.000 1.231 146 Y CA 0.653 58.809 58.100 0.092 0.000 1.461 146 Y CB 0.638 39.149 38.460 0.085 0.000 1.323 146 Y HN 0.760 nan 8.280 nan 0.000 0.590 147 N N 0.586 119.359 118.700 0.122 0.000 2.414 147 N HA 0.049 4.789 4.740 0.000 0.000 0.177 147 N C -0.122 175.448 175.510 0.099 0.000 1.062 147 N CA 0.564 53.658 53.050 0.073 0.000 0.890 147 N CB 0.543 39.042 38.487 0.019 0.000 1.070 147 N HN 0.381 nan 8.380 nan 0.000 0.454 148 V N -1.043 118.961 119.914 0.150 0.000 3.234 148 V HA 0.486 4.606 4.120 0.000 0.000 0.317 148 V C 0.541 176.762 176.094 0.212 0.000 1.147 148 V CA -1.112 61.294 62.300 0.175 0.000 1.037 148 V CB 0.879 32.824 31.823 0.202 0.000 1.148 148 V HN -0.125 nan 8.190 nan 0.000 0.455 149 L N 1.938 123.278 121.223 0.196 0.000 2.513 149 L HA 0.280 4.620 4.340 0.000 0.000 0.272 149 L C -2.233 174.726 176.870 0.148 0.000 1.187 149 L CA -0.980 53.930 54.840 0.117 0.000 0.895 149 L CB 0.241 42.358 42.059 0.096 0.000 1.147 149 L HN 0.489 nan 8.230 nan 0.000 0.483 150 P HA 0.127 nan 4.420 nan 0.000 0.279 150 P C -0.068 177.185 177.300 -0.078 0.000 1.239 150 P CA -0.429 62.376 63.100 -0.491 0.000 0.789 150 P CB 0.928 31.971 31.700 -1.095 0.000 0.933 151 Q N 1.949 121.849 119.800 0.168 0.000 1.942 151 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 151 Q C 2.245 178.355 176.000 0.184 0.000 0.987 151 Q CA 2.064 57.991 55.803 0.207 0.000 0.844 151 Q CB -0.966 27.882 28.738 0.184 0.000 0.911 151 Q HN 0.685 nan 8.270 nan 0.000 0.423 152 G N -0.249 108.739 108.800 0.313 0.000 2.586 152 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 152 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 152 G C -0.038 175.059 174.900 0.328 0.000 1.128 152 G CA -0.336 44.991 45.100 0.378 0.000 0.774 152 G HN 0.220 nan 8.290 nan 0.000 0.543 153 W N 1.843 123.019 121.300 -0.206 0.000 2.187 153 W HA 0.221 4.881 4.660 0.000 0.000 0.348 153 W C 1.801 178.174 176.519 -0.243 0.000 1.282 153 W CA -0.569 56.517 57.345 -0.433 0.000 1.271 153 W CB 0.867 29.927 29.460 -0.667 0.000 1.170 153 W HN 0.165 nan 8.180 nan 0.000 0.583 154 K N 2.035 122.089 120.400 -0.578 0.000 2.242 154 K HA 0.150 4.470 4.320 0.000 0.000 0.200 154 K C 1.828 177.922 176.600 -0.843 0.000 1.050 154 K CA 1.064 57.030 56.287 -0.536 0.000 0.981 154 K CB -0.597 31.716 32.500 -0.312 0.000 0.795 154 K HN 0.524 nan 8.250 nan 0.000 0.477 155 G N 1.593 109.301 108.800 -1.821 0.000 2.432 155 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 155 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 155 G C 1.613 175.840 174.900 -1.120 0.000 1.135 155 G CA 1.079 45.160 45.100 -1.698 0.000 0.767 155 G HN 0.486 nan 8.290 nan 0.000 0.550 156 S N 1.946 117.155 115.700 -0.819 0.000 2.351 156 S HA -0.114 4.357 4.470 0.000 0.000 0.220 156 S C 0.401 174.641 174.600 -0.600 0.000 1.035 156 S CA 1.583 59.415 58.200 -0.614 0.000 1.031 156 S CB -1.591 61.055 63.200 -0.923 0.000 0.928 156 S HN 0.420 nan 8.310 nan 0.000 0.433 157 P HA 0.018 nan 4.420 nan 0.000 0.222 157 P C 1.461 178.705 177.300 -0.093 0.000 1.147 157 P CA 1.604 64.650 63.100 -0.088 0.000 0.790 157 P CB -0.196 31.471 31.700 -0.055 0.000 0.780 158 A N 0.504 123.156 122.820 -0.279 0.000 1.841 158 A HA -0.113 4.207 4.320 0.000 0.000 0.214 158 A C 2.364 179.757 177.584 -0.319 0.000 1.195 158 A CA 1.269 53.111 52.037 -0.326 0.000 0.611 158 A CB -1.512 17.140 19.000 -0.579 0.000 0.835 158 A HN 0.086 nan 8.150 nan 0.000 0.443 159 I N -2.054 118.270 120.570 -0.410 0.000 2.208 159 I HA -0.245 3.925 4.170 0.000 0.000 0.245 159 I C 2.188 178.278 176.117 -0.045 0.000 1.097 159 I CA 1.544 62.685 61.300 -0.264 0.000 1.363 159 I CB -0.234 37.632 38.000 -0.222 0.000 1.051 159 I HN 0.379 nan 8.210 nan 0.000 0.413 160 F N 0.928 120.801 119.950 -0.128 0.000 2.811 160 F HA -0.058 4.469 4.527 0.000 0.000 0.301 160 F C 2.321 178.084 175.800 -0.062 0.000 1.151 160 F CA 0.364 58.340 58.000 -0.040 0.000 1.412 160 F CB -0.057 39.012 39.000 0.115 0.000 1.113 160 F HN 0.004 nan 8.300 nan 0.000 0.579 161 Q N 0.459 120.289 119.800 0.049 0.000 2.181 161 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 161 Q C 2.232 178.178 176.000 -0.089 0.000 0.980 161 Q CA 2.239 58.038 55.803 -0.007 0.000 0.862 161 Q CB -0.260 28.457 28.738 -0.034 0.000 0.905 161 Q HN 0.452 nan 8.270 nan 0.000 0.429 162 S N -1.200 114.415 115.700 -0.143 0.000 2.338 162 S HA -0.119 4.351 4.470 0.000 0.000 0.218 162 S C 2.135 176.564 174.600 -0.285 0.000 1.032 162 S CA 1.161 59.257 58.200 -0.175 0.000 0.999 162 S CB -0.786 62.319 63.200 -0.159 0.000 0.905 162 S HN 0.359 nan 8.310 nan 0.000 0.439 163 S N 1.895 117.302 115.700 -0.489 0.000 2.383 163 S HA -0.060 4.410 4.470 0.000 0.000 0.229 163 S C 1.855 176.054 174.600 -0.668 0.000 1.030 163 S CA 1.628 59.381 58.200 -0.744 0.000 1.002 163 S CB -0.515 61.845 63.200 -1.400 0.000 0.829 163 S HN 0.428 nan 8.310 nan 0.000 0.467 164 M N 2.413 121.711 119.600 -0.502 0.000 2.200 164 M HA -0.071 4.409 4.480 0.000 0.000 0.265 164 M C 2.123 178.338 176.300 -0.141 0.000 1.066 164 M CA 1.651 56.838 55.300 -0.188 0.000 1.127 164 M CB -1.226 31.417 32.600 0.072 0.000 1.379 164 M HN 0.451 nan 8.290 nan 0.000 0.420 165 T N -2.066 112.412 114.554 -0.126 0.000 2.821 165 T HA -0.120 4.230 4.350 0.000 0.000 0.267 165 T C 1.921 176.571 174.700 -0.084 0.000 1.046 165 T CA 1.287 63.347 62.100 -0.066 0.000 1.139 165 T CB -0.471 68.368 68.868 -0.047 0.000 0.871 165 T HN 0.392 nan 8.240 nan 0.000 0.454 166 K N 0.962 121.256 120.400 -0.176 0.000 2.009 166 K HA -0.016 4.304 4.320 0.000 0.000 0.210 166 K C 2.305 178.737 176.600 -0.279 0.000 1.049 166 K CA 1.767 57.928 56.287 -0.210 0.000 0.929 166 K CB -0.487 31.817 32.500 -0.326 0.000 0.714 166 K HN 0.427 nan 8.250 nan 0.000 0.440 167 I N 1.067 121.379 120.570 -0.431 0.000 2.315 167 I HA -0.253 3.917 4.170 0.000 0.000 0.248 167 I C 2.063 178.220 176.117 0.066 0.000 1.117 167 I CA 1.102 62.134 61.300 -0.447 0.000 1.404 167 I CB -0.225 37.508 38.000 -0.445 0.000 1.071 167 I HN 0.102 nan 8.210 nan 0.000 0.419 168 L N 0.391 121.643 121.223 0.048 0.000 2.341 168 L HA -0.069 4.271 4.340 0.000 0.000 0.214 168 L C 2.621 179.631 176.870 0.234 0.000 1.115 168 L CA 0.441 55.375 54.840 0.156 0.000 0.820 168 L CB -0.624 41.481 42.059 0.076 0.000 0.944 168 L HN 0.313 nan 8.230 nan 0.000 0.452 169 E N 1.748 122.059 120.200 0.186 0.000 2.114 169 E HA -0.247 4.103 4.350 0.000 0.000 0.199 169 E C -0.601 176.119 176.600 0.202 0.000 1.008 169 E CA 1.874 58.377 56.400 0.173 0.000 0.810 169 E CB -0.894 28.885 29.700 0.132 0.000 0.739 169 E HN 0.331 nan 8.360 nan 0.000 0.456 170 P HA -0.046 nan 4.420 nan 0.000 0.217 170 P C 1.312 178.706 177.300 0.157 0.000 1.154 170 P CA 0.934 64.138 63.100 0.175 0.000 0.841 170 P CB -0.337 31.453 31.700 0.149 0.000 0.788 171 F N 0.791 120.802 119.950 0.101 0.000 2.171 171 F HA -0.091 4.436 4.527 0.000 0.000 0.300 171 F C 1.725 177.561 175.800 0.060 0.000 1.090 171 F CA 1.503 59.547 58.000 0.075 0.000 1.293 171 F CB -0.169 38.935 39.000 0.174 0.000 1.013 171 F HN -0.240 nan 8.300 nan 0.000 0.486 172 K N -0.005 120.560 120.400 0.276 0.000 2.487 172 K HA -0.017 4.303 4.320 0.000 0.000 0.192 172 K C 1.862 178.506 176.600 0.073 0.000 1.027 172 K CA 0.703 57.089 56.287 0.165 0.000 1.054 172 K CB 0.018 32.612 32.500 0.157 0.000 0.824 172 K HN 0.302 nan 8.250 nan 0.000 0.510 173 K N 0.561 120.988 120.400 0.045 0.000 2.273 173 K HA 0.035 4.355 4.320 0.000 0.000 0.206 173 K C 1.745 178.318 176.600 -0.044 0.000 1.072 173 K CA 0.254 56.547 56.287 0.009 0.000 0.953 173 K CB -0.351 32.161 32.500 0.020 0.000 1.043 173 K HN 0.067 nan 8.250 nan 0.000 0.477 174 Q N 0.603 120.347 119.800 -0.093 0.000 2.291 174 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 174 Q C -0.141 175.732 176.000 -0.213 0.000 0.976 174 Q CA 0.785 56.490 55.803 -0.164 0.000 0.875 174 Q CB 0.261 28.859 28.738 -0.233 0.000 0.927 174 Q HN 0.393 nan 8.270 nan 0.000 0.450 175 N N 0.201 118.763 118.700 -0.230 0.000 2.623 175 N HA 0.129 4.869 4.740 0.000 0.000 0.256 175 N C -2.203 173.266 175.510 -0.068 0.000 1.045 175 N CA -0.942 51.988 53.050 -0.201 0.000 0.863 175 N CB 1.798 40.073 38.487 -0.354 0.000 1.182 175 N HN 0.040 nan 8.380 nan 0.000 0.523 176 P HA 0.072 nan 4.420 nan 0.000 0.222 176 P C 0.031 177.333 177.300 0.005 0.000 1.157 176 P CA 0.832 63.926 63.100 -0.009 0.000 0.816 176 P CB 0.649 32.340 31.700 -0.015 0.000 0.813 177 D N 0.048 120.447 120.400 -0.002 0.000 2.352 177 D HA 0.214 4.854 4.640 0.000 0.000 0.236 177 D C 0.270 176.589 176.300 0.030 0.000 1.148 177 D CA 0.296 54.302 54.000 0.010 0.000 0.844 177 D CB -0.415 40.387 40.800 0.003 0.000 0.933 177 D HN 0.269 nan 8.370 nan 0.000 0.507 178 I N 1.019 121.617 120.570 0.048 0.000 2.411 178 I HA 0.174 4.344 4.170 0.000 0.000 0.284 178 I C -0.531 175.650 176.117 0.105 0.000 1.012 178 I CA -0.876 60.478 61.300 0.091 0.000 1.119 178 I CB 2.055 40.136 38.000 0.135 0.000 1.261 178 I HN -0.337 nan 8.210 nan 0.000 0.448 179 V N 7.715 127.682 119.914 0.088 0.000 2.432 179 V HA 0.406 4.526 4.120 0.000 0.000 0.275 179 V C 0.103 176.267 176.094 0.116 0.000 1.043 179 V CA -0.257 62.091 62.300 0.080 0.000 0.925 179 V CB 1.327 33.170 31.823 0.032 0.000 0.985 179 V HN 0.471 nan 8.190 nan 0.000 0.466 180 I N 5.539 126.190 120.570 0.134 0.000 2.439 180 I HA 0.400 4.570 4.170 0.000 0.000 0.285 180 I C -1.237 175.008 176.117 0.214 0.000 1.021 180 I CA -0.619 60.776 61.300 0.159 0.000 1.091 180 I CB 1.655 39.728 38.000 0.121 0.000 1.242 180 I HN 0.615 nan 8.210 nan 0.000 0.439 181 Y N 6.466 126.835 120.300 0.114 0.000 2.364 181 Y HA 0.405 4.955 4.550 0.000 0.000 0.340 181 Y C -0.574 175.461 175.900 0.225 0.000 0.975 181 Y CA -0.625 57.554 58.100 0.131 0.000 1.089 181 Y CB 1.527 40.039 38.460 0.087 0.000 1.192 181 Y HN 0.492 nan 8.280 nan 0.000 0.454 182 Q N 5.688 125.197 119.800 -0.485 0.000 2.314 182 Q HA 0.243 4.583 4.340 0.000 0.000 0.259 182 Q C -2.142 173.528 176.000 -0.551 0.000 0.951 182 Q CA -0.823 54.783 55.803 -0.328 0.000 0.909 182 Q CB 1.122 29.772 28.738 -0.146 0.000 1.236 182 Q HN 0.798 nan 8.270 nan 0.000 0.444 183 Y N 6.859 127.024 120.300 -0.226 0.000 2.363 183 Y HA 0.222 4.773 4.550 0.000 0.000 0.325 183 Y C 0.436 176.418 175.900 0.138 0.000 0.984 183 Y CA -0.382 57.676 58.100 -0.069 0.000 1.248 183 Y CB 0.492 39.041 38.460 0.147 0.000 1.116 183 Y HN 0.952 nan 8.280 nan 0.000 0.470 184 M N 1.817 121.144 119.600 -0.455 0.000 7.319 184 M HA -0.453 4.027 4.480 0.000 0.000 0.304 184 M C 0.424 176.767 176.300 0.072 0.000 0.480 184 M CA 2.571 57.727 55.300 -0.240 0.000 1.311 184 M CB -1.038 31.365 32.600 -0.328 0.000 0.421 184 M HN 0.729 nan 8.290 nan 0.000 0.665 185 D N 0.587 121.087 120.400 0.167 0.000 2.317 185 D HA 0.084 4.724 4.640 0.000 0.000 0.211 185 D C 0.050 176.383 176.300 0.055 0.000 0.966 185 D CA 0.864 54.957 54.000 0.155 0.000 0.876 185 D CB -0.067 40.820 40.800 0.145 0.000 0.927 185 D HN 0.327 nan 8.370 nan 0.000 0.519 186 D N 0.137 120.639 120.400 0.169 0.000 2.193 186 D HA 0.319 4.959 4.640 0.000 0.000 0.249 186 D C -0.416 175.957 176.300 0.121 0.000 1.034 186 D CA -0.556 53.518 54.000 0.124 0.000 0.902 186 D CB 2.151 43.075 40.800 0.206 0.000 1.182 186 D HN -0.107 nan 8.370 nan 0.000 0.436 187 L N 2.545 123.768 121.223 0.000 0.000 2.316 187 L HA 0.248 4.588 4.340 0.000 0.000 0.280 187 L C -1.294 175.600 176.870 0.040 0.000 1.006 187 L CA -0.573 54.290 54.840 0.038 0.000 0.836 187 L CB 0.545 42.580 42.059 -0.039 0.000 1.221 187 L HN 0.236 nan 8.230 nan 0.000 0.418 188 Y N 4.284 124.667 120.300 0.139 0.000 2.504 188 Y HA 0.406 4.956 4.550 0.000 0.000 0.351 188 Y C 0.015 175.993 175.900 0.131 0.000 0.988 188 Y CA -0.305 57.901 58.100 0.177 0.000 1.239 188 Y CB 0.945 39.575 38.460 0.284 0.000 1.128 188 Y HN 0.204 nan 8.280 nan 0.000 0.525 189 V N 3.584 123.596 119.914 0.163 0.000 2.370 189 V HA 0.810 4.930 4.120 0.000 0.000 0.283 189 V C 0.324 176.502 176.094 0.140 0.000 1.023 189 V CA -0.655 61.717 62.300 0.119 0.000 0.857 189 V CB 1.336 33.177 31.823 0.029 0.000 0.985 189 V HN 0.868 nan 8.190 nan 0.000 0.443 190 G N 2.685 111.569 108.800 0.141 0.000 2.682 190 G HA2 0.675 4.635 3.960 0.000 0.000 0.300 190 G HA3 0.675 4.635 3.960 0.000 0.000 0.300 190 G C -0.842 174.136 174.900 0.129 0.000 1.391 190 G CA -0.312 44.871 45.100 0.138 0.000 0.990 190 G HN 0.886 nan 8.290 nan 0.000 0.501 191 S N 0.185 115.991 115.700 0.176 0.000 2.570 191 S HA 0.406 4.876 4.470 0.000 0.000 0.286 191 S C 0.079 174.717 174.600 0.064 0.000 1.099 191 S CA -0.637 57.651 58.200 0.147 0.000 0.913 191 S CB 2.317 65.661 63.200 0.241 0.000 1.085 191 S HN 0.432 nan 8.310 nan 0.000 0.480 192 D N 0.582 121.003 120.400 0.035 0.000 2.354 192 D HA 0.109 4.749 4.640 0.000 0.000 0.216 192 D C 0.685 176.983 176.300 -0.003 0.000 0.970 192 D CA 1.663 55.664 54.000 0.001 0.000 0.905 192 D CB 0.046 40.846 40.800 -0.000 0.000 0.903 192 D HN 0.790 nan 8.370 nan 0.000 0.508 193 L N 0.317 121.553 121.223 0.021 0.000 2.700 193 L HA 0.408 4.748 4.340 0.000 0.000 0.255 193 L C -0.645 176.249 176.870 0.040 0.000 0.933 193 L CA -1.030 53.816 54.840 0.011 0.000 0.920 193 L CB 1.487 43.553 42.059 0.012 0.000 1.472 193 L HN -0.197 nan 8.230 nan 0.000 0.426 194 E N 2.561 122.772 120.200 0.018 0.000 1.924 194 E HA 0.531 4.881 4.350 0.000 0.000 0.261 194 E C 0.737 177.363 176.600 0.045 0.000 1.088 194 E CA -0.338 56.093 56.400 0.052 0.000 0.909 194 E CB 0.270 29.986 29.700 0.027 0.000 1.112 194 E HN 0.577 nan 8.360 nan 0.000 0.425 195 I N 2.132 122.734 120.570 0.052 0.000 3.291 195 I HA 0.225 4.395 4.170 0.000 0.000 0.279 195 I C 1.398 177.537 176.117 0.037 0.000 1.294 195 I CA 0.983 62.304 61.300 0.034 0.000 1.428 195 I CB -0.994 37.023 38.000 0.029 0.000 1.070 195 I HN 0.723 nan 8.210 nan 0.000 0.478 196 G N 0.313 109.146 108.800 0.055 0.000 2.617 196 G HA2 -0.286 3.674 3.960 0.000 0.000 0.197 196 G HA3 -0.286 3.674 3.960 0.000 0.000 0.197 196 G C 1.170 176.113 174.900 0.071 0.000 1.017 196 G CA 0.573 45.706 45.100 0.055 0.000 0.713 196 G HN 0.367 nan 8.290 nan 0.000 0.481 197 Q N 0.704 120.544 119.800 0.066 0.000 2.291 197 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 197 Q C 2.014 178.064 176.000 0.083 0.000 0.976 197 Q CA 2.226 58.065 55.803 0.060 0.000 0.875 197 Q CB -1.040 27.722 28.738 0.040 0.000 0.927 197 Q HN 0.881 nan 8.270 nan 0.000 0.450 198 H N 0.669 119.756 119.070 0.028 0.000 2.253 198 H HA -0.068 4.488 4.556 0.000 0.000 0.296 198 H C 2.133 177.485 175.328 0.039 0.000 1.074 198 H CA 1.990 58.058 56.048 0.033 0.000 1.263 198 H CB 0.084 29.859 29.762 0.022 0.000 1.363 198 H HN 0.579 nan 8.280 nan 0.000 0.489 199 R N -0.316 120.292 120.500 0.180 0.000 2.159 199 R HA -0.095 4.245 4.340 0.000 0.000 0.237 199 R C 2.349 178.660 176.300 0.017 0.000 1.131 199 R CA 1.699 57.860 56.100 0.101 0.000 0.982 199 R CB -0.183 30.195 30.300 0.131 0.000 0.868 199 R HN 0.446 nan 8.270 nan 0.000 0.453 200 T N 0.835 115.403 114.554 0.023 0.000 2.770 200 T HA -0.029 4.321 4.350 0.000 0.000 0.258 200 T C 1.640 176.351 174.700 0.018 0.000 1.039 200 T CA 0.539 62.652 62.100 0.021 0.000 1.143 200 T CB -0.002 68.882 68.868 0.027 0.000 0.866 200 T HN 0.036 nan 8.240 nan 0.000 0.428 201 K N 0.789 121.193 120.400 0.007 0.000 2.442 201 K HA 0.029 4.349 4.320 0.000 0.000 0.199 201 K C 1.947 178.595 176.600 0.079 0.000 1.044 201 K CA 0.537 56.862 56.287 0.063 0.000 0.941 201 K CB -0.292 32.228 32.500 0.034 0.000 0.759 201 K HN 0.349 nan 8.250 nan 0.000 0.472 202 I N 0.191 120.727 120.570 -0.057 0.000 2.270 202 I HA -0.150 4.021 4.170 0.000 0.000 0.239 202 I C 2.212 178.311 176.117 -0.030 0.000 1.080 202 I CA 0.877 62.125 61.300 -0.087 0.000 1.383 202 I CB -1.017 36.899 38.000 -0.139 0.000 1.097 202 I HN 0.074 nan 8.210 nan 0.000 0.420 203 E N 1.466 121.661 120.200 -0.009 0.000 2.219 203 E HA -0.234 4.116 4.350 0.000 0.000 0.198 203 E C 1.988 178.610 176.600 0.036 0.000 0.998 203 E CA 1.405 57.810 56.400 0.008 0.000 0.818 203 E CB -0.050 29.659 29.700 0.015 0.000 0.741 203 E HN 0.431 nan 8.360 nan 0.000 0.477 204 E N -0.725 119.521 120.200 0.077 0.000 2.072 204 E HA -0.150 4.200 4.350 0.000 0.000 0.191 204 E C 1.926 178.637 176.600 0.186 0.000 0.985 204 E CA 0.960 57.450 56.400 0.150 0.000 0.801 204 E CB -0.156 29.669 29.700 0.208 0.000 0.750 204 E HN 0.220 nan 8.360 nan 0.000 0.452 205 L N 1.317 122.587 121.223 0.080 0.000 2.141 205 L HA -0.118 4.222 4.340 0.000 0.000 0.209 205 L C 2.095 178.893 176.870 -0.119 0.000 1.094 205 L CA 1.538 56.233 54.840 -0.241 0.000 0.763 205 L CB -0.172 41.503 42.059 -0.640 0.000 0.908 205 L HN -0.058 nan 8.230 nan 0.000 0.437 206 R N -1.018 119.443 120.500 -0.065 0.000 2.073 206 R HA -0.154 4.186 4.340 0.000 0.000 0.234 206 R C 2.224 178.518 176.300 -0.009 0.000 1.134 206 R CA 1.559 57.627 56.100 -0.053 0.000 0.952 206 R CB -0.303 29.975 30.300 -0.036 0.000 0.850 206 R HN 0.454 nan 8.270 nan 0.000 0.433 207 Q N -0.337 119.486 119.800 0.038 0.000 2.096 207 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 207 Q C 2.023 178.093 176.000 0.118 0.000 0.982 207 Q CA 1.633 57.475 55.803 0.065 0.000 0.850 207 Q CB -0.678 28.103 28.738 0.071 0.000 0.901 207 Q HN 0.473 nan 8.270 nan 0.000 0.422 208 H N 0.831 119.920 119.070 0.033 0.000 2.319 208 H HA -0.044 4.512 4.556 0.000 0.000 0.299 208 H C 1.976 177.355 175.328 0.086 0.000 1.092 208 H CA 1.588 57.674 56.048 0.063 0.000 1.302 208 H CB -0.378 29.444 29.762 0.100 0.000 1.373 208 H HN 0.140 nan 8.280 nan 0.000 0.497 209 L N -0.499 120.636 121.223 -0.148 0.000 2.093 209 L HA -0.116 4.224 4.340 0.000 0.000 0.208 209 L C 2.553 179.399 176.870 -0.039 0.000 1.085 209 L CA 0.908 55.634 54.840 -0.190 0.000 0.755 209 L CB -0.458 41.491 42.059 -0.183 0.000 0.904 209 L HN 0.269 nan 8.230 nan 0.000 0.435 210 L N -0.114 121.106 121.223 -0.005 0.000 2.083 210 L HA -0.171 4.169 4.340 0.000 0.000 0.209 210 L C 2.688 179.593 176.870 0.059 0.000 1.083 210 L CA 1.618 56.470 54.840 0.019 0.000 0.752 210 L CB -0.471 41.598 42.059 0.017 0.000 0.899 210 L HN 0.082 nan 8.230 nan 0.000 0.433 211 R N -1.706 118.848 120.500 0.089 0.000 2.061 211 R HA -0.192 4.148 4.340 0.000 0.000 0.230 211 R C 1.773 178.169 176.300 0.161 0.000 1.140 211 R CA 1.575 57.736 56.100 0.102 0.000 0.940 211 R CB -0.714 29.650 30.300 0.106 0.000 0.839 211 R HN 0.405 nan 8.270 nan 0.000 0.429 212 W N 0.829 122.137 121.300 0.012 0.000 3.109 212 W HA 0.039 4.699 4.660 0.000 0.000 0.242 212 W C 0.495 177.005 176.519 -0.016 0.000 1.318 212 W CA 1.425 58.767 57.345 -0.004 0.000 1.491 212 W CB -0.453 28.984 29.460 -0.039 0.000 1.120 212 W HN 0.509 nan 8.180 nan 0.000 0.715 213 G N 0.298 109.219 108.800 0.202 0.000 2.134 213 G HA2 -0.238 3.722 3.960 0.000 0.000 0.209 213 G HA3 -0.238 3.722 3.960 0.000 0.000 0.209 213 G C -0.243 174.684 174.900 0.045 0.000 0.993 213 G CA -0.247 44.921 45.100 0.113 0.000 0.669 213 G HN 0.127 nan 8.290 nan 0.000 0.519 214 L N 1.721 122.950 121.223 0.010 0.000 2.294 214 L HA 0.431 4.771 4.340 0.000 0.000 0.283 214 L C 0.273 177.108 176.870 -0.058 0.000 1.015 214 L CA -0.630 54.178 54.840 -0.053 0.000 0.831 214 L CB 1.556 43.556 42.059 -0.098 0.000 1.217 214 L HN 0.089 nan 8.230 nan 0.000 0.420 215 T N 0.352 114.870 114.554 -0.060 0.000 3.945 215 T HA 0.067 4.417 4.350 0.000 0.000 0.306 215 T C 0.721 175.376 174.700 -0.074 0.000 1.475 215 T CA -0.212 61.858 62.100 -0.049 0.000 1.177 215 T CB -0.561 68.294 68.868 -0.023 0.000 1.272 215 T HN 0.442 nan 8.240 nan 0.000 0.930 216 T N 6.121 120.624 114.554 -0.083 0.000 2.829 216 T HA 0.131 4.481 4.350 0.000 0.000 0.293 216 T C -1.790 172.868 174.700 -0.069 0.000 0.970 216 T CA -0.901 61.143 62.100 -0.094 0.000 1.168 216 T CB 0.044 68.854 68.868 -0.096 0.000 0.911 216 T HN 0.363 nan 8.240 nan 0.000 0.535 217 P HA -0.017 nan 4.420 nan 0.000 0.267 217 P C 0.076 177.349 177.300 -0.045 0.000 1.145 217 P CA 0.471 63.538 63.100 -0.056 0.000 0.753 217 P CB 0.140 31.799 31.700 -0.067 0.000 0.748 232 Y N 1.882 122.168 120.300 -0.024 0.000 2.341 232 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 232 Y C -0.320 175.587 175.900 0.011 0.000 0.997 232 Y CA -0.935 57.164 58.100 -0.001 0.000 1.149 232 Y CB 0.999 39.453 38.460 -0.009 0.000 1.171 232 Y HN -0.008 nan 8.280 nan 0.000 0.494 233 E N 7.966 128.220 120.200 0.090 0.000 2.052 233 E HA 0.211 4.561 4.350 0.000 0.000 0.283 233 E C -0.994 175.428 176.600 -0.297 0.000 1.071 233 E CA -0.035 56.300 56.400 -0.107 0.000 0.851 233 E CB 1.101 30.831 29.700 0.049 0.000 1.066 233 E HN 0.651 nan 8.360 nan 0.000 0.396 234 L N 3.276 124.255 121.223 -0.406 0.000 2.334 234 L HA 0.395 4.735 4.340 0.000 0.000 0.276 234 L C 0.247 176.796 176.870 -0.535 0.000 1.014 234 L CA -0.687 53.956 54.840 -0.329 0.000 0.815 234 L CB 1.483 43.429 42.059 -0.188 0.000 1.268 234 L HN 0.392 nan 8.230 nan 0.000 0.428 235 H N 3.332 122.211 119.070 -0.319 0.000 2.716 235 H HA 0.195 4.751 4.556 0.000 0.000 0.260 235 H C -2.187 172.696 175.328 -0.743 0.000 1.280 235 H CA -1.431 54.379 56.048 -0.397 0.000 1.506 235 H CB 1.330 30.950 29.762 -0.236 0.000 1.514 235 H HN 0.361 nan 8.280 nan 0.000 0.502 236 P HA 0.045 nan 4.420 nan 0.000 0.249 236 P C -0.091 176.854 177.300 -0.591 0.000 1.686 236 P CA 0.278 62.528 63.100 -1.417 0.000 0.873 236 P CB 0.269 31.219 31.700 -1.250 0.000 1.828 237 D N 0.101 120.278 120.400 -0.372 0.000 2.504 237 D HA 0.009 4.649 4.640 0.000 0.000 0.276 237 D C 2.175 178.446 176.300 -0.049 0.000 1.073 237 D CA 0.712 54.624 54.000 -0.148 0.000 0.905 237 D CB -0.218 40.518 40.800 -0.107 0.000 1.350 237 D HN 0.158 nan 8.370 nan 0.000 0.496 238 K N 0.556 120.928 120.400 -0.045 0.000 2.439 238 K HA -0.039 4.281 4.320 0.000 0.000 0.197 238 K C 0.447 177.204 176.600 0.263 0.000 1.041 238 K CA 0.192 56.528 56.287 0.082 0.000 0.970 238 K CB -1.018 31.530 32.500 0.080 0.000 0.773 238 K HN 0.087 nan 8.250 nan 0.000 0.479 239 W N 2.845 124.163 121.300 0.028 0.000 2.745 239 W HA 0.243 4.903 4.660 0.000 0.000 0.370 239 W C 0.429 176.964 176.519 0.026 0.000 1.274 239 W CA -0.083 57.283 57.345 0.036 0.000 1.502 239 W CB -0.994 28.478 29.460 0.019 0.000 1.589 239 W HN 0.288 nan 8.180 nan 0.000 0.482 240 T N -0.767 113.924 114.554 0.228 0.000 2.945 240 T HA 0.681 5.031 4.350 0.000 0.000 0.286 240 T C 0.053 174.803 174.700 0.084 0.000 1.025 240 T CA -0.988 61.191 62.100 0.131 0.000 1.039 240 T CB 1.807 70.734 68.868 0.098 0.000 1.068 240 T HN 0.125 nan 8.240 nan 0.000 0.497 241 V N -0.345 119.607 119.914 0.064 0.000 2.686 241 V HA 0.609 4.729 4.120 0.000 0.000 0.295 241 V C -0.207 175.899 176.094 0.019 0.000 1.057 241 V CA -0.913 61.404 62.300 0.030 0.000 1.012 241 V CB 0.986 32.843 31.823 0.057 0.000 1.006 241 V HN 0.873 nan 8.190 nan 0.000 0.477 242 Q N 5.277 125.060 119.800 -0.027 0.000 2.425 242 Q HA 0.529 4.869 4.340 0.000 0.000 0.254 242 Q C -2.297 173.747 176.000 0.073 0.000 1.032 242 Q CA -1.831 53.974 55.803 0.002 0.000 0.798 242 Q CB 1.588 30.288 28.738 -0.064 0.000 1.210 242 Q HN 0.801 nan 8.270 nan 0.000 0.491 243 P HA 0.253 nan 4.420 nan 0.000 0.302 243 P C -0.548 176.935 177.300 0.306 0.000 1.307 243 P CA -0.446 62.784 63.100 0.218 0.000 0.754 243 P CB 1.104 32.906 31.700 0.170 0.000 1.298 244 I N 0.178 120.949 120.570 0.336 0.000 2.342 244 I HA 0.200 4.370 4.170 0.000 0.000 0.291 244 I C 0.299 176.560 176.117 0.240 0.000 1.010 244 I CA -0.847 60.662 61.300 0.348 0.000 1.308 244 I CB 1.217 39.434 38.000 0.361 0.000 1.400 244 I HN 0.051 nan 8.210 nan 0.000 0.488 245 V N 5.511 125.566 119.914 0.235 0.000 2.459 245 V HA 0.585 4.705 4.120 0.000 0.000 0.295 245 V C -0.343 175.863 176.094 0.188 0.000 1.029 245 V CA -0.826 61.580 62.300 0.175 0.000 0.874 245 V CB 1.429 33.323 31.823 0.119 0.000 0.985 245 V HN 0.503 nan 8.190 nan 0.000 0.438 246 L N 5.838 127.141 121.223 0.135 0.000 2.307 246 L HA 0.558 4.898 4.340 0.000 0.000 0.282 246 L C -1.818 175.120 176.870 0.113 0.000 1.051 246 L CA -1.675 53.237 54.840 0.119 0.000 0.804 246 L CB 1.638 43.749 42.059 0.086 0.000 1.197 246 L HN 0.529 nan 8.230 nan 0.000 0.431 247 P HA 0.057 nan 4.420 nan 0.000 0.268 247 P C -0.616 176.725 177.300 0.068 0.000 1.204 247 P CA -0.380 62.787 63.100 0.111 0.000 0.768 247 P CB 0.716 32.476 31.700 0.100 0.000 0.842 248 E N 1.445 121.680 120.200 0.058 0.000 2.296 248 E HA -0.000 4.350 4.350 0.000 0.000 0.196 248 E C 0.600 177.219 176.600 0.032 0.000 1.143 248 E CA -0.480 55.942 56.400 0.038 0.000 1.145 248 E CB -0.541 29.176 29.700 0.029 0.000 1.215 248 E HN 0.268 nan 8.360 nan 0.000 0.447 249 K N 1.290 121.711 120.400 0.034 0.000 2.504 249 K HA -0.101 4.219 4.320 0.000 0.000 0.278 249 K C -0.729 175.882 176.600 0.019 0.000 1.025 249 K CA 0.396 56.698 56.287 0.026 0.000 1.093 249 K CB 0.387 32.901 32.500 0.023 0.000 0.873 249 K HN -0.049 nan 8.250 nan 0.000 0.483 250 D N 3.161 123.571 120.400 0.016 0.000 2.541 250 D HA -0.009 4.631 4.640 0.000 0.000 0.231 250 D C -0.343 175.963 176.300 0.010 0.000 1.163 250 D CA 0.341 54.349 54.000 0.012 0.000 1.077 250 D CB -0.249 40.557 40.800 0.011 0.000 1.110 250 D HN 0.574 nan 8.370 nan 0.000 0.499 251 S N -0.307 115.398 115.700 0.009 0.000 3.486 251 S HA -0.229 4.241 4.470 0.000 0.000 0.371 251 S C 0.777 175.381 174.600 0.006 0.000 1.001 251 S CA 0.795 59.000 58.200 0.007 0.000 1.164 251 S CB -1.738 61.466 63.200 0.006 0.000 0.911 251 S HN 0.571 nan 8.310 nan 0.000 0.472 252 W N 0.665 121.970 121.300 0.007 0.000 1.833 252 W HA 0.597 5.257 4.660 0.000 0.000 0.390 252 W C 1.031 177.552 176.519 0.003 0.000 1.680 252 W CA -0.270 57.078 57.345 0.006 0.000 1.828 252 W CB -1.097 28.367 29.460 0.007 0.000 1.357 252 W HN 0.957 nan 8.180 nan 0.000 0.720 253 T N -1.220 113.335 114.554 0.001 0.000 2.690 253 T HA -0.104 4.246 4.350 0.000 0.000 0.352 253 T C 0.969 175.668 174.700 -0.002 0.000 1.025 253 T CA 1.296 63.395 62.100 -0.001 0.000 1.142 253 T CB -0.439 68.428 68.868 -0.003 0.000 1.081 253 T HN 1.408 nan 8.240 nan 0.000 0.503 254 V N 2.233 122.145 119.914 -0.004 0.000 2.358 254 V HA -0.156 3.964 4.120 0.000 0.000 0.246 254 V C 2.936 179.026 176.094 -0.007 0.000 1.047 254 V CA 2.112 64.409 62.300 -0.004 0.000 1.035 254 V CB -1.365 30.454 31.823 -0.005 0.000 0.658 254 V HN 1.018 nan 8.190 nan 0.000 0.452 255 N N 0.543 119.237 118.700 -0.009 0.000 2.094 255 N HA -0.258 4.482 4.740 0.000 0.000 0.191 255 N C 1.469 176.970 175.510 -0.014 0.000 1.023 255 N CA 1.972 55.014 53.050 -0.013 0.000 0.857 255 N CB -0.068 38.410 38.487 -0.015 0.000 1.013 255 N HN 0.515 nan 8.380 nan 0.000 0.426 256 D N 0.860 121.255 120.400 -0.009 0.000 2.097 256 D HA -0.119 4.521 4.640 0.000 0.000 0.195 256 D C 1.961 178.259 176.300 -0.004 0.000 0.989 256 D CA 0.863 54.859 54.000 -0.006 0.000 0.827 256 D CB -0.430 40.371 40.800 0.001 0.000 0.966 256 D HN 0.367 nan 8.370 nan 0.000 0.456 257 I N 1.031 121.600 120.570 -0.002 0.000 2.756 257 I HA -0.195 3.975 4.170 0.000 0.000 0.262 257 I C 2.370 178.485 176.117 -0.003 0.000 1.225 257 I CA 0.914 62.214 61.300 -0.000 0.000 1.472 257 I CB -0.195 37.805 38.000 0.000 0.000 1.094 257 I HN -0.015 nan 8.210 nan 0.000 0.454 258 Q N 0.152 119.947 119.800 -0.009 0.000 2.089 258 Q HA -0.056 4.284 4.340 0.000 0.000 0.195 258 Q C 1.824 177.814 176.000 -0.018 0.000 0.963 258 Q CA 0.690 56.486 55.803 -0.013 0.000 0.834 258 Q CB -0.050 28.679 28.738 -0.016 0.000 0.906 258 Q HN 0.300 nan 8.270 nan 0.000 0.452 259 K N 0.737 121.122 120.400 -0.024 0.000 2.515 259 K HA -0.062 4.258 4.320 0.000 0.000 0.196 259 K C 1.756 178.341 176.600 -0.025 0.000 1.038 259 K CA 0.440 56.705 56.287 -0.037 0.000 0.967 259 K CB 0.035 32.508 32.500 -0.046 0.000 0.780 259 K HN 0.110 nan 8.250 nan 0.000 0.483 260 L N -0.294 120.924 121.223 -0.007 0.000 2.185 260 L HA -0.005 4.335 4.340 0.000 0.000 0.198 260 L C 1.910 178.790 176.870 0.017 0.000 1.079 260 L CA 0.988 55.834 54.840 0.009 0.000 0.780 260 L CB -0.412 41.655 42.059 0.014 0.000 0.955 260 L HN -0.222 nan 8.230 nan 0.000 0.462 261 V N 0.418 120.338 119.914 0.011 0.000 2.594 261 V HA -0.170 3.950 4.120 0.000 0.000 0.253 261 V C 2.492 178.597 176.094 0.018 0.000 1.069 261 V CA 1.625 63.933 62.300 0.014 0.000 1.082 261 V CB -1.594 30.233 31.823 0.006 0.000 0.680 261 V HN 0.623 nan 8.190 nan 0.000 0.469 262 G N -0.477 108.328 108.800 0.008 0.000 2.404 262 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 262 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 262 G C 1.629 176.552 174.900 0.039 0.000 1.174 262 G CA 0.856 45.961 45.100 0.008 0.000 0.780 262 G HN 0.460 nan 8.290 nan 0.000 0.537 263 K N 0.021 120.438 120.400 0.028 0.000 2.063 263 K HA 0.020 4.340 4.320 0.000 0.000 0.208 263 K C 2.472 179.200 176.600 0.213 0.000 1.048 263 K CA 0.926 57.262 56.287 0.082 0.000 0.928 263 K CB -0.265 32.250 32.500 0.025 0.000 0.713 263 K HN 0.328 nan 8.250 nan 0.000 0.442 264 L N 0.375 121.670 121.223 0.121 0.000 2.275 264 L HA -0.122 4.218 4.340 0.000 0.000 0.215 264 L C 2.046 178.953 176.870 0.061 0.000 1.119 264 L CA 0.865 55.762 54.840 0.095 0.000 0.790 264 L CB -0.510 41.581 42.059 0.054 0.000 0.919 264 L HN 0.293 nan 8.230 nan 0.000 0.443 265 N N -0.073 118.669 118.700 0.070 0.000 2.300 265 N HA -0.211 4.529 4.740 0.000 0.000 0.179 265 N C 1.740 177.267 175.510 0.028 0.000 1.016 265 N CA 0.688 53.755 53.050 0.029 0.000 0.876 265 N CB -0.118 38.386 38.487 0.028 0.000 0.979 265 N HN 0.396 nan 8.380 nan 0.000 0.432 266 W N 1.063 122.299 121.300 -0.107 0.000 2.409 266 W HA 0.165 4.825 4.660 0.000 0.000 0.299 266 W C 1.959 178.373 176.519 -0.175 0.000 1.203 266 W CA 1.475 58.739 57.345 -0.134 0.000 1.298 266 W CB -0.642 28.749 29.460 -0.115 0.000 1.127 266 W HN 0.058 nan 8.180 nan 0.000 0.528 267 A N 0.043 122.657 122.820 -0.343 0.000 2.125 267 A HA -0.121 4.199 4.320 0.000 0.000 0.219 267 A C 1.939 179.266 177.584 -0.429 0.000 1.156 267 A CA 1.830 53.496 52.037 -0.618 0.000 0.671 267 A CB -0.989 17.914 19.000 -0.161 0.000 0.794 267 A HN 0.283 nan 8.150 nan 0.000 0.459 268 S N -0.369 115.158 115.700 -0.288 0.000 2.489 268 S HA -0.100 4.370 4.470 0.000 0.000 0.228 268 S C 1.830 176.220 174.600 -0.349 0.000 0.995 268 S CA 0.836 58.910 58.200 -0.210 0.000 0.934 268 S CB -0.155 62.966 63.200 -0.132 0.000 0.771 268 S HN 0.732 nan 8.310 nan 0.000 0.522 269 Q N 0.354 119.798 119.800 -0.594 0.000 2.224 269 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 269 Q C 1.722 177.221 176.000 -0.835 0.000 0.970 269 Q CA 0.929 56.209 55.803 -0.872 0.000 0.865 269 Q CB -0.168 27.669 28.738 -1.502 0.000 0.922 269 Q HN 0.571 nan 8.270 nan 0.000 0.445 270 I N -0.718 119.396 120.570 -0.759 0.000 2.385 270 I HA -0.072 4.098 4.170 0.000 0.000 0.244 270 I C -0.081 175.756 176.117 -0.467 0.000 1.089 270 I CA 0.419 61.324 61.300 -0.659 0.000 1.410 270 I CB 0.343 37.725 38.000 -1.029 0.000 1.117 270 I HN 0.039 nan 8.210 nan 0.000 0.429 271 Y N -0.936 119.248 120.300 -0.194 0.000 2.401 271 Y HA 0.443 4.993 4.550 0.000 0.000 0.330 271 Y C -2.690 173.130 175.900 -0.134 0.000 1.071 271 Y CA -3.857 54.167 58.100 -0.127 0.000 1.049 271 Y CB -0.448 37.968 38.460 -0.073 0.000 1.239 271 Y HN -0.138 nan 8.280 nan 0.000 0.437 272 P HA 0.101 nan 4.420 nan 0.000 0.256 272 P C 0.833 178.124 177.300 -0.015 0.000 1.335 272 P CA 0.497 63.597 63.100 -0.000 0.000 0.808 272 P CB -0.120 31.561 31.700 -0.032 0.000 1.305 273 G N 0.501 109.286 108.800 -0.024 0.000 3.340 273 G HA2 0.219 4.179 3.960 0.000 0.000 0.240 273 G HA3 0.219 4.179 3.960 0.000 0.000 0.240 273 G C 0.161 175.012 174.900 -0.082 0.000 1.327 273 G CA -0.030 45.016 45.100 -0.090 0.000 1.170 273 G HN 0.393 nan 8.290 nan 0.000 0.520 274 I N -1.802 118.744 120.570 -0.040 0.000 3.006 274 I HA 0.583 4.754 4.170 0.000 0.000 0.306 274 I C -1.652 174.452 176.117 -0.021 0.000 1.250 274 I CA -1.209 60.074 61.300 -0.028 0.000 0.996 274 I CB 2.458 40.456 38.000 -0.004 0.000 1.261 274 I HN -0.273 nan 8.210 nan 0.000 0.442 275 K N 3.816 124.206 120.400 -0.018 0.000 2.318 275 K HA 0.415 4.735 4.320 0.000 0.000 0.249 275 K C 0.270 176.863 176.600 -0.010 0.000 0.942 275 K CA -0.416 55.861 56.287 -0.016 0.000 0.808 275 K CB 2.251 34.740 32.500 -0.018 0.000 1.189 275 K HN 0.524 nan 8.250 nan 0.000 0.428 276 V N 0.069 119.976 119.914 -0.011 0.000 2.685 276 V HA 0.080 4.200 4.120 0.000 0.000 0.244 276 V C 2.003 178.093 176.094 -0.006 0.000 1.054 276 V CA 0.404 62.699 62.300 -0.007 0.000 1.076 276 V CB -0.420 31.397 31.823 -0.010 0.000 0.725 276 V HN 0.694 nan 8.190 nan 0.000 0.467 277 R N 0.458 120.953 120.500 -0.009 0.000 2.602 277 R HA -0.312 4.028 4.340 0.000 0.000 0.188 277 R C 2.437 178.734 176.300 -0.006 0.000 0.919 277 R CA 3.070 59.165 56.100 -0.008 0.000 0.669 277 R CB -0.877 29.417 30.300 -0.009 0.000 0.785 277 R HN 0.573 nan 8.270 nan 0.000 0.392 278 Q N 0.181 119.978 119.800 -0.006 0.000 2.217 278 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 278 Q C 2.236 178.234 176.000 -0.002 0.000 0.988 278 Q CA 1.596 57.397 55.803 -0.004 0.000 0.878 278 Q CB -0.300 28.436 28.738 -0.004 0.000 0.909 278 Q HN 0.521 nan 8.270 nan 0.000 0.424 279 L N -0.200 121.022 121.223 -0.001 0.000 2.341 279 L HA 0.014 4.354 4.340 0.000 0.000 0.214 279 L C 2.339 179.209 176.870 -0.001 0.000 1.115 279 L CA 0.569 55.409 54.840 0.000 0.000 0.820 279 L CB -0.113 41.948 42.059 0.003 0.000 0.944 279 L HN 0.074 nan 8.230 nan 0.000 0.452 280 S N -0.097 115.602 115.700 -0.002 0.000 2.478 280 S HA -0.049 4.421 4.470 0.000 0.000 0.222 280 S C 2.157 176.754 174.600 -0.004 0.000 1.008 280 S CA 1.049 59.247 58.200 -0.003 0.000 0.928 280 S CB 0.104 63.301 63.200 -0.004 0.000 0.781 280 S HN 0.379 nan 8.310 nan 0.000 0.518 281 K N 0.663 121.061 120.400 -0.004 0.000 2.365 281 K HA 0.358 4.678 4.320 0.000 0.000 0.197 281 K C 1.663 178.261 176.600 -0.003 0.000 1.042 281 K CA 0.783 57.068 56.287 -0.004 0.000 0.987 281 K CB -0.730 31.767 32.500 -0.004 0.000 0.779 281 K HN 0.500 nan 8.250 nan 0.000 0.484 282 L N -0.136 121.085 121.223 -0.003 0.000 2.509 282 L HA 0.230 4.570 4.340 0.000 0.000 0.222 282 L C 1.909 178.778 176.870 -0.002 0.000 1.123 282 L CA 0.229 55.068 54.840 -0.002 0.000 0.856 282 L CB 0.374 42.433 42.059 -0.001 0.000 0.985 282 L HN 0.260 nan 8.230 nan 0.000 0.456 283 L N -0.074 121.147 121.223 -0.003 0.000 2.416 283 L HA 0.073 4.413 4.340 0.000 0.000 0.216 283 L C 1.115 177.982 176.870 -0.004 0.000 1.098 283 L CA 0.350 55.187 54.840 -0.004 0.000 0.840 283 L CB -0.307 41.750 42.059 -0.004 0.000 0.981 283 L HN 0.242 nan 8.230 nan 0.000 0.462 284 R N 0.480 120.978 120.500 -0.004 0.000 2.483 284 R HA 0.299 4.639 4.340 0.000 0.000 0.329 284 R C 0.207 176.504 176.300 -0.004 0.000 0.961 284 R CA 0.940 57.038 56.100 -0.004 0.000 1.041 284 R CB -0.118 30.179 30.300 -0.004 0.000 0.930 284 R HN 0.392 nan 8.270 nan 0.000 0.413 285 G N 1.382 110.179 108.800 -0.004 0.000 2.403 285 G HA2 -0.061 3.899 3.960 0.000 0.000 0.223 285 G HA3 -0.061 3.899 3.960 0.000 0.000 0.223 285 G C -0.523 174.375 174.900 -0.004 0.000 1.287 285 G CA -0.051 45.046 45.100 -0.004 0.000 0.982 285 G HN 0.346 nan 8.290 nan 0.000 0.471 286 T N 0.459 115.010 114.554 -0.004 0.000 3.732 286 T HA 0.225 4.576 4.350 0.000 0.000 0.317 286 T C 0.091 174.788 174.700 -0.004 0.000 0.896 286 T CA -0.374 61.723 62.100 -0.005 0.000 0.976 286 T CB 0.231 69.097 68.868 -0.004 0.000 1.195 286 T HN 0.498 nan 8.240 nan 0.000 0.594 287 K N 2.737 123.135 120.400 -0.004 0.000 2.453 287 K HA 0.505 4.825 4.320 0.000 0.000 0.280 287 K C 0.821 177.418 176.600 -0.005 0.000 1.045 287 K CA -0.136 56.148 56.287 -0.004 0.000 1.059 287 K CB 0.394 32.892 32.500 -0.003 0.000 0.901 287 K HN 0.440 nan 8.250 nan 0.000 0.475 288 A N 3.982 126.799 122.820 -0.005 0.000 2.609 288 A HA -0.121 4.199 4.320 0.000 0.000 0.232 288 A C 1.430 179.011 177.584 -0.006 0.000 1.041 288 A CA 0.117 52.151 52.037 -0.005 0.000 0.753 288 A CB -0.053 18.945 19.000 -0.005 0.000 0.966 288 A HN 0.882 nan 8.150 nan 0.000 0.510 289 L N 1.908 123.127 121.223 -0.007 0.000 1.978 289 L HA -0.234 4.106 4.340 0.000 0.000 0.218 289 L C 2.471 179.337 176.870 -0.007 0.000 1.075 289 L CA 2.252 57.087 54.840 -0.008 0.000 0.767 289 L CB -1.163 40.890 42.059 -0.010 0.000 0.890 289 L HN 0.940 nan 8.230 nan 0.000 0.434 290 T N -2.159 112.391 114.554 -0.006 0.000 3.650 290 T HA -0.031 4.319 4.350 0.000 0.000 0.254 290 T C 0.408 175.105 174.700 -0.004 0.000 1.130 290 T CA 0.120 62.217 62.100 -0.005 0.000 0.984 290 T CB -0.630 68.235 68.868 -0.005 0.000 1.039 290 T HN 0.271 nan 8.240 nan 0.000 0.586 291 E N 1.385 121.583 120.200 -0.003 0.000 2.092 291 E HA 0.306 4.656 4.350 0.000 0.000 0.271 291 E C -0.550 176.049 176.600 -0.001 0.000 0.919 291 E CA -0.616 55.782 56.400 -0.002 0.000 0.760 291 E CB 1.053 30.751 29.700 -0.003 0.000 1.106 291 E HN 0.111 nan 8.360 nan 0.000 0.408 292 V N 7.180 127.094 119.914 -0.001 0.000 2.278 292 V HA -0.029 4.091 4.120 0.000 0.000 0.235 292 V C 0.500 176.594 176.094 0.001 0.000 1.281 292 V CA 0.640 62.941 62.300 0.001 0.000 1.351 292 V CB -1.194 30.629 31.823 0.001 0.000 1.411 292 V HN 0.616 nan 8.190 nan 0.000 0.491 293 I N 7.343 127.913 120.570 0.000 0.000 2.352 293 I HA 0.261 4.431 4.170 0.000 0.000 0.290 293 I C -1.569 174.548 176.117 0.001 0.000 1.036 293 I CA -1.767 59.533 61.300 0.000 0.000 1.336 293 I CB 1.541 39.541 38.000 -0.000 0.000 1.407 293 I HN 0.342 nan 8.210 nan 0.000 0.497 294 P HA 0.092 nan 4.420 nan 0.000 0.271 294 P C -0.251 177.050 177.300 0.002 0.000 1.216 294 P CA -0.312 62.789 63.100 0.002 0.000 0.776 294 P CB 0.705 32.406 31.700 0.002 0.000 0.881 295 L N 3.532 124.757 121.223 0.003 0.000 2.361 295 L HA 0.366 4.706 4.340 0.000 0.000 0.278 295 L C 1.393 178.264 176.870 0.002 0.000 1.113 295 L CA -0.530 54.312 54.840 0.003 0.000 0.849 295 L CB -1.004 41.058 42.059 0.005 0.000 1.155 295 L HN 0.641 nan 8.230 nan 0.000 0.452 296 T N -0.261 114.293 114.554 0.001 0.000 2.813 296 T HA 0.426 4.776 4.350 0.000 0.000 0.297 296 T C 1.281 175.981 174.700 -0.000 0.000 1.036 296 T CA 0.403 62.503 62.100 0.000 0.000 1.044 296 T CB 0.407 69.275 68.868 -0.001 0.000 0.993 296 T HN 1.363 nan 8.240 nan 0.000 0.535 297 E N 0.044 120.244 120.200 -0.001 0.000 2.463 297 E HA -0.098 4.252 4.350 0.000 0.000 0.201 297 E C 1.666 178.265 176.600 -0.002 0.000 1.045 297 E CA 1.363 57.763 56.400 -0.001 0.000 0.872 297 E CB -0.855 28.845 29.700 -0.001 0.000 0.797 297 E HN 0.964 nan 8.360 nan 0.000 0.538 298 E N -1.556 118.643 120.200 -0.002 0.000 2.431 298 E HA 0.401 4.751 4.350 0.000 0.000 0.200 298 E C 2.070 178.668 176.600 -0.003 0.000 0.995 298 E CA 0.524 56.922 56.400 -0.003 0.000 0.915 298 E CB 0.339 30.037 29.700 -0.004 0.000 0.930 298 E HN 0.362 nan 8.360 nan 0.000 0.496 299 A N 1.808 124.627 122.820 -0.001 0.000 2.081 299 A HA -0.035 4.285 4.320 0.000 0.000 0.214 299 A C 1.894 179.478 177.584 0.001 0.000 1.158 299 A CA 0.363 52.400 52.037 -0.000 0.000 0.724 299 A CB -0.058 18.943 19.000 0.001 0.000 0.826 299 A HN 0.071 nan 8.150 nan 0.000 0.463 300 E N -0.166 120.034 120.200 0.001 0.000 2.285 300 E HA -0.089 4.261 4.350 0.000 0.000 0.194 300 E C 1.809 178.408 176.600 -0.001 0.000 0.997 300 E CA 0.684 57.085 56.400 0.001 0.000 0.845 300 E CB -0.297 29.404 29.700 0.001 0.000 0.782 300 E HN 0.645 nan 8.360 nan 0.000 0.491 301 L N 1.031 122.252 121.223 -0.003 0.000 2.291 301 L HA -0.053 4.287 4.340 0.000 0.000 0.214 301 L C 2.170 179.036 176.870 -0.007 0.000 1.120 301 L CA 1.231 56.068 54.840 -0.005 0.000 0.799 301 L CB 0.106 42.161 42.059 -0.006 0.000 0.925 301 L HN -0.033 nan 8.230 nan 0.000 0.446 302 E N -0.625 119.572 120.200 -0.005 0.000 2.299 302 E HA -0.068 4.282 4.350 0.000 0.000 0.193 302 E C 1.990 178.588 176.600 -0.003 0.000 0.998 302 E CA 0.308 56.705 56.400 -0.006 0.000 0.851 302 E CB 0.090 29.788 29.700 -0.003 0.000 0.795 302 E HN 0.557 nan 8.360 nan 0.000 0.492 303 L N -0.149 121.075 121.223 0.000 0.000 2.492 303 L HA 0.111 4.451 4.340 0.000 0.000 0.223 303 L C 2.072 178.942 176.870 -0.000 0.000 1.132 303 L CA 0.418 55.261 54.840 0.004 0.000 0.850 303 L CB 0.064 42.128 42.059 0.009 0.000 0.966 303 L HN 0.146 nan 8.230 nan 0.000 0.454 304 A N -0.687 122.129 122.820 -0.006 0.000 2.132 304 A HA -0.066 4.254 4.320 0.000 0.000 0.213 304 A C 2.046 179.619 177.584 -0.019 0.000 1.154 304 A CA 0.748 52.779 52.037 -0.010 0.000 0.753 304 A CB 0.048 19.043 19.000 -0.009 0.000 0.826 304 A HN 0.250 nan 8.150 nan 0.000 0.469 305 E N -0.494 119.693 120.200 -0.022 0.000 2.340 305 E HA 0.077 4.427 4.350 0.000 0.000 0.198 305 E C 2.069 178.643 176.600 -0.043 0.000 0.961 305 E CA 1.031 57.409 56.400 -0.036 0.000 0.905 305 E CB -0.285 29.395 29.700 -0.034 0.000 0.884 305 E HN 0.628 nan 8.360 nan 0.000 0.491 306 N N 0.748 119.434 118.700 -0.023 0.000 2.081 306 N HA -0.124 4.616 4.740 0.000 0.000 0.191 306 N C 1.929 177.432 175.510 -0.011 0.000 1.053 306 N CA 1.463 54.506 53.050 -0.012 0.000 0.846 306 N CB -0.607 37.886 38.487 0.010 0.000 1.032 306 N HN 0.023 nan 8.380 nan 0.000 0.431 307 R N 0.336 120.837 120.500 0.002 0.000 2.127 307 R HA -0.067 4.273 4.340 0.000 0.000 0.238 307 R C 2.770 179.064 176.300 -0.009 0.000 1.134 307 R CA 1.694 57.800 56.100 0.010 0.000 0.975 307 R CB -0.472 29.837 30.300 0.016 0.000 0.865 307 R HN 0.746 nan 8.270 nan 0.000 0.447 308 E N 1.338 121.520 120.200 -0.029 0.000 2.015 308 E HA -0.095 4.255 4.350 0.000 0.000 0.191 308 E C 1.565 178.115 176.600 -0.083 0.000 0.991 308 E CA 1.232 57.606 56.400 -0.044 0.000 0.802 308 E CB -0.348 29.325 29.700 -0.045 0.000 0.759 308 E HN 0.131 nan 8.360 nan 0.000 0.447 309 I N 0.846 121.332 120.570 -0.140 0.000 3.684 309 I HA 0.180 4.350 4.170 0.000 0.000 0.308 309 I C 1.633 177.509 176.117 -0.403 0.000 1.263 309 I CA 0.422 61.552 61.300 -0.284 0.000 1.174 309 I CB -0.716 37.077 38.000 -0.344 0.000 1.021 309 I HN 0.237 nan 8.210 nan 0.000 0.451 310 L N 1.000 122.132 121.223 -0.152 0.000 2.433 310 L HA 0.085 4.425 4.340 0.000 0.000 0.200 310 L C 1.283 178.199 176.870 0.076 0.000 1.059 310 L CA 0.354 55.194 54.840 0.000 0.000 0.835 310 L CB 0.187 42.293 42.059 0.079 0.000 1.076 310 L HN 0.227 nan 8.230 nan 0.000 0.481 311 K N 1.283 121.710 120.400 0.045 0.000 2.758 311 K HA 0.301 4.621 4.320 0.000 0.000 0.250 311 K C -0.667 175.962 176.600 0.049 0.000 1.268 311 K CA 0.026 56.354 56.287 0.068 0.000 1.228 311 K CB 0.550 33.084 32.500 0.057 0.000 1.715 311 K HN 0.018 nan 8.250 nan 0.000 0.334 312 E N 1.397 121.632 120.200 0.058 0.000 2.388 312 E HA 0.241 4.591 4.350 0.000 0.000 0.282 312 E C -2.906 173.761 176.600 0.111 0.000 1.026 312 E CA -1.480 54.953 56.400 0.054 0.000 0.820 312 E CB 1.518 31.217 29.700 -0.001 0.000 1.226 312 E HN 0.149 nan 8.360 nan 0.000 0.432 313 P HA 0.128 nan 4.420 nan 0.000 0.271 313 P C -0.088 177.347 177.300 0.225 0.000 1.216 313 P CA -0.385 62.817 63.100 0.171 0.000 0.776 313 P CB 0.643 32.416 31.700 0.122 0.000 0.881 314 V N 2.638 122.726 119.914 0.291 0.000 3.681 314 V HA 0.042 4.162 4.120 0.000 0.000 0.298 314 V C 1.051 177.315 176.094 0.284 0.000 1.097 314 V CA 0.049 62.567 62.300 0.363 0.000 1.125 314 V CB -0.411 31.576 31.823 0.273 0.000 1.140 314 V HN 0.597 nan 8.190 nan 0.000 0.476 315 H N -0.112 119.048 119.070 0.149 0.000 2.529 315 H HA 0.466 5.022 4.556 0.000 0.000 0.348 315 H C 1.021 176.413 175.328 0.106 0.000 1.152 315 H CA 0.346 56.460 56.048 0.110 0.000 1.202 315 H CB 1.658 31.471 29.762 0.085 0.000 1.562 315 H HN 0.954 nan 8.280 nan 0.000 0.515 316 G N 1.815 110.699 108.800 0.140 0.000 2.162 316 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 316 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 316 G C 0.281 175.291 174.900 0.184 0.000 0.976 316 G CA 0.436 45.638 45.100 0.170 0.000 0.655 316 G HN 0.600 nan 8.290 nan 0.000 0.533 317 V N -0.539 119.463 119.914 0.147 0.000 2.353 317 V HA 0.773 4.893 4.120 0.000 0.000 0.264 317 V C -0.157 176.064 176.094 0.212 0.000 1.049 317 V CA -0.757 61.617 62.300 0.124 0.000 0.896 317 V CB -0.318 31.568 31.823 0.105 0.000 1.025 317 V HN 1.088 nan 8.190 nan 0.000 0.475 318 Y N 2.893 123.216 120.300 0.039 0.000 2.524 318 Y HA 0.692 5.242 4.550 0.000 0.000 0.347 318 Y C -0.944 174.987 175.900 0.051 0.000 1.005 318 Y CA -2.089 56.048 58.100 0.061 0.000 1.025 318 Y CB 1.443 39.923 38.460 0.034 0.000 1.275 318 Y HN 0.583 nan 8.280 nan 0.000 0.460 319 Y N 3.815 124.189 120.300 0.124 0.000 2.480 319 Y HA 0.224 4.774 4.550 0.000 0.000 0.341 319 Y C -0.325 175.581 175.900 0.010 0.000 1.031 319 Y CA -0.420 57.663 58.100 -0.029 0.000 1.295 319 Y CB 0.510 39.009 38.460 0.064 0.000 1.162 319 Y HN 0.800 nan 8.280 nan 0.000 0.523 320 D N 9.248 129.181 120.400 -0.779 0.000 2.467 320 D HA 0.225 4.865 4.640 0.000 0.000 0.220 320 D C -2.052 173.759 176.300 -0.815 0.000 1.103 320 D CA -2.023 51.618 54.000 -0.599 0.000 0.886 320 D CB 1.727 42.269 40.800 -0.430 0.000 1.025 320 D HN 0.395 nan 8.370 nan 0.000 0.514 321 P HA -0.198 nan 4.420 nan 0.000 0.220 321 P C 1.353 178.522 177.300 -0.219 0.000 1.142 321 P CA 1.112 63.967 63.100 -0.409 0.000 0.801 321 P CB 0.266 31.913 31.700 -0.089 0.000 0.764 322 S N -2.627 112.946 115.700 -0.210 0.000 2.425 322 S HA 0.017 4.487 4.470 0.000 0.000 0.225 322 S C 0.965 175.478 174.600 -0.144 0.000 1.024 322 S CA 0.382 58.502 58.200 -0.132 0.000 0.951 322 S CB -0.418 62.724 63.200 -0.097 0.000 0.796 322 S HN 0.055 nan 8.310 nan 0.000 0.498 323 K N 1.616 121.890 120.400 -0.210 0.000 2.118 323 K HA 0.324 4.644 4.320 0.000 0.000 0.264 323 K C -1.161 175.338 176.600 -0.168 0.000 1.000 323 K CA -0.519 55.658 56.287 -0.183 0.000 0.929 323 K CB 0.499 32.876 32.500 -0.205 0.000 1.021 323 K HN 0.218 nan 8.250 nan 0.000 0.463 324 D N 1.516 121.830 120.400 -0.143 0.000 2.341 324 D HA 0.159 4.799 4.640 0.000 0.000 0.245 324 D C -0.350 175.823 176.300 -0.211 0.000 1.106 324 D CA -0.124 53.789 54.000 -0.145 0.000 0.905 324 D CB 0.599 41.321 40.800 -0.130 0.000 1.202 324 D HN 0.160 nan 8.370 nan 0.000 0.426 325 L N 1.856 122.930 121.223 -0.247 0.000 2.350 325 L HA 0.419 4.759 4.340 0.000 0.000 0.275 325 L C -0.397 176.191 176.870 -0.470 0.000 1.099 325 L CA -0.595 54.013 54.840 -0.387 0.000 0.808 325 L CB 0.580 42.383 42.059 -0.427 0.000 1.149 325 L HN 0.217 nan 8.230 nan 0.000 0.442 326 I N 2.256 122.418 120.570 -0.680 0.000 2.646 326 I HA 0.672 4.843 4.170 0.000 0.000 0.299 326 I C -0.153 175.441 176.117 -0.872 0.000 1.036 326 I CA -0.192 60.648 61.300 -0.766 0.000 1.074 326 I CB 2.049 39.527 38.000 -0.871 0.000 1.258 326 I HN 0.560 nan 8.210 nan 0.000 0.430 327 A N 4.433 126.827 122.820 -0.709 0.000 2.371 327 A HA 0.854 5.174 4.320 0.000 0.000 0.311 327 A C -0.910 176.491 177.584 -0.306 0.000 1.068 327 A CA -0.530 51.150 52.037 -0.595 0.000 0.744 327 A CB 1.094 19.492 19.000 -1.003 0.000 1.239 327 A HN 0.702 nan 8.150 nan 0.000 0.435 328 E N 1.441 121.586 120.200 -0.091 0.000 2.248 328 E HA 0.598 4.949 4.350 0.000 0.000 0.267 328 E C -1.308 175.361 176.600 0.116 0.000 0.877 328 E CA -0.396 56.037 56.400 0.054 0.000 0.759 328 E CB 2.347 32.137 29.700 0.149 0.000 1.182 328 E HN 0.615 nan 8.360 nan 0.000 0.418 329 I N 1.887 122.548 120.570 0.152 0.000 2.646 329 I HA 0.317 4.487 4.170 0.000 0.000 0.299 329 I C -0.709 175.557 176.117 0.248 0.000 1.036 329 I CA -0.905 60.527 61.300 0.221 0.000 1.074 329 I CB 1.956 40.098 38.000 0.236 0.000 1.258 329 I HN 0.345 nan 8.210 nan 0.000 0.430 330 Q N 3.039 123.011 119.800 0.287 0.000 2.347 330 Q HA 0.308 4.648 4.340 0.000 0.000 0.271 330 Q C -0.370 175.750 176.000 0.201 0.000 1.064 330 Q CA -0.788 55.157 55.803 0.237 0.000 0.800 330 Q CB 2.545 31.427 28.738 0.241 0.000 1.304 330 Q HN 0.362 nan 8.270 nan 0.000 0.438 331 K N 1.489 121.870 120.400 -0.031 0.000 2.706 331 K HA 0.017 4.337 4.320 0.000 0.000 0.217 331 K C -0.333 176.026 176.600 -0.402 0.000 1.019 331 K CA 0.101 56.056 56.287 -0.553 0.000 1.181 331 K CB 0.321 32.457 32.500 -0.606 0.000 0.940 331 K HN 0.586 nan 8.250 nan 0.000 0.491 332 Q N 1.098 120.823 119.800 -0.126 0.000 2.243 332 Q HA -0.082 4.258 4.340 0.000 0.000 0.148 332 Q C -0.005 175.944 176.000 -0.084 0.000 1.051 332 Q CA 0.669 56.444 55.803 -0.047 0.000 0.956 332 Q CB -0.547 28.258 28.738 0.112 0.000 1.589 332 Q HN 0.594 nan 8.270 nan 0.000 0.424 333 G N 0.474 109.177 108.800 -0.162 0.000 2.348 333 G HA2 -0.134 3.826 3.960 0.000 0.000 0.606 333 G HA3 -0.134 3.826 3.960 0.000 0.000 0.606 333 G C 0.236 175.027 174.900 -0.182 0.000 1.466 333 G CA -0.324 44.705 45.100 -0.118 0.000 0.950 333 G HN 0.438 nan 8.290 nan 0.000 0.657 334 Q N -0.240 119.499 119.800 -0.102 0.000 2.224 334 Q HA 0.134 4.474 4.340 0.000 0.000 0.203 334 Q C 1.934 177.897 176.000 -0.062 0.000 0.970 334 Q CA 2.235 57.985 55.803 -0.088 0.000 0.865 334 Q CB 0.102 28.816 28.738 -0.040 0.000 0.922 334 Q HN 1.146 nan 8.270 nan 0.000 0.445 335 G N -0.078 108.702 108.800 -0.033 0.000 2.720 335 G HA2 0.068 4.028 3.960 0.000 0.000 0.204 335 G HA3 0.068 4.028 3.960 0.000 0.000 0.204 335 G C 0.260 175.207 174.900 0.078 0.000 1.113 335 G CA -0.323 44.799 45.100 0.037 0.000 0.805 335 G HN 0.207 nan 8.290 nan 0.000 0.536 336 Q N -0.966 118.840 119.800 0.009 0.000 2.368 336 Q HA 0.440 4.780 4.340 0.000 0.000 0.237 336 Q C -1.472 174.511 176.000 -0.028 0.000 0.987 336 Q CA -0.079 55.775 55.803 0.084 0.000 0.896 336 Q CB 1.171 29.960 28.738 0.085 0.000 1.241 336 Q HN 0.384 nan 8.270 nan 0.000 0.485 337 W N -0.055 121.349 121.300 0.173 0.000 3.439 337 W HA 0.311 4.971 4.660 0.000 0.000 0.323 337 W C -0.845 175.786 176.519 0.185 0.000 1.174 337 W CA -0.539 56.927 57.345 0.202 0.000 1.224 337 W CB 1.711 31.349 29.460 0.297 0.000 1.348 337 W HN 0.560 nan 8.180 nan 0.000 0.498 338 T N -0.180 114.572 114.554 0.329 0.000 2.932 338 T HA 0.868 5.218 4.350 0.000 0.000 0.289 338 T C -1.085 173.674 174.700 0.100 0.000 1.039 338 T CA -0.697 61.434 62.100 0.051 0.000 1.024 338 T CB 1.977 70.689 68.868 -0.261 0.000 1.090 338 T HN 0.472 nan 8.240 nan 0.000 0.496 339 Y N -1.090 119.099 120.300 -0.186 0.000 2.638 339 Y HA 0.812 5.362 4.550 0.000 0.000 0.335 339 Y C -1.420 174.334 175.900 -0.244 0.000 1.155 339 Y CA -1.451 56.559 58.100 -0.150 0.000 1.046 339 Y CB 1.389 39.816 38.460 -0.055 0.000 1.303 339 Y HN 0.651 nan 8.280 nan 0.000 0.460 340 Q N 1.537 121.359 119.800 0.037 0.000 2.379 340 Q HA 0.723 5.063 4.340 0.000 0.000 0.278 340 Q C -1.939 174.082 176.000 0.036 0.000 1.068 340 Q CA -0.568 55.234 55.803 -0.001 0.000 0.816 340 Q CB 3.372 32.133 28.738 0.037 0.000 1.387 340 Q HN 0.703 nan 8.270 nan 0.000 0.413 341 I N 2.299 122.878 120.570 0.015 0.000 2.533 341 I HA 0.638 4.808 4.170 0.000 0.000 0.290 341 I C -1.176 174.840 176.117 -0.168 0.000 1.056 341 I CA -0.606 60.577 61.300 -0.195 0.000 1.057 341 I CB 1.305 39.191 38.000 -0.191 0.000 1.240 341 I HN 0.650 nan 8.210 nan 0.000 0.423 342 Y N 2.666 122.816 120.300 -0.249 0.000 2.853 342 Y HA 0.631 5.181 4.550 0.000 0.000 0.326 342 Y C -0.234 175.511 175.900 -0.258 0.000 1.384 342 Y CA -0.860 57.100 58.100 -0.233 0.000 1.077 342 Y CB 0.949 39.308 38.460 -0.168 0.000 1.395 342 Y HN 0.461 nan 8.280 nan 0.000 0.451 343 Q N -0.399 119.410 119.800 0.014 0.000 2.384 343 Q HA 0.291 4.631 4.340 0.000 0.000 0.264 343 Q C -0.984 175.049 176.000 0.056 0.000 0.825 343 Q CA 0.148 55.897 55.803 -0.090 0.000 0.984 343 Q CB 1.385 30.006 28.738 -0.195 0.000 1.183 343 Q HN 0.729 nan 8.270 nan 0.000 0.537 344 E N 1.880 122.133 120.200 0.089 0.000 2.210 344 E HA 0.263 4.613 4.350 0.000 0.000 0.266 344 E C -2.642 173.922 176.600 -0.060 0.000 0.883 344 E CA -2.503 53.905 56.400 0.013 0.000 0.761 344 E CB 1.601 31.265 29.700 -0.061 0.000 1.156 344 E HN -0.073 nan 8.360 nan 0.000 0.412 345 P HA -0.134 nan 4.420 nan 0.000 0.261 345 P C -0.122 176.951 177.300 -0.378 0.000 1.173 345 P CA 0.750 63.493 63.100 -0.596 0.000 0.760 345 P CB 0.186 31.667 31.700 -0.366 0.000 0.783 346 F N -1.029 118.632 119.950 -0.483 0.000 2.732 346 F HA -0.239 4.288 4.527 0.000 0.000 0.443 346 F C 1.214 176.882 175.800 -0.219 0.000 0.572 346 F CA 1.170 58.982 58.000 -0.314 0.000 1.050 346 F CB -1.256 37.576 39.000 -0.281 0.000 1.665 346 F HN 0.323 nan 8.300 nan 0.000 0.278 347 K N 2.432 122.797 120.400 -0.059 0.000 2.307 347 K HA 0.158 4.478 4.320 0.000 0.000 0.240 347 K C 0.021 176.639 176.600 0.030 0.000 1.214 347 K CA -0.017 56.266 56.287 -0.007 0.000 1.149 347 K CB -0.374 32.110 32.500 -0.027 0.000 1.668 347 K HN 0.221 nan 8.250 nan 0.000 0.314 348 N N 1.454 120.183 118.700 0.048 0.000 2.479 348 N HA 0.054 4.794 4.740 0.000 0.000 0.257 348 N C 1.152 176.724 175.510 0.103 0.000 1.232 348 N CA 0.162 53.274 53.050 0.103 0.000 0.920 348 N CB 1.110 39.664 38.487 0.112 0.000 1.105 348 N HN 0.243 nan 8.380 nan 0.000 0.444 349 L N 0.477 121.759 121.223 0.099 0.000 2.624 349 L HA 0.236 4.577 4.340 0.000 0.000 0.222 349 L C 0.345 177.364 176.870 0.248 0.000 1.046 349 L CA 0.350 55.283 54.840 0.155 0.000 0.872 349 L CB 0.176 42.246 42.059 0.018 0.000 1.190 349 L HN 0.438 nan 8.230 nan 0.000 0.487 350 K N 0.287 120.807 120.400 0.200 0.000 2.542 350 K HA 0.480 4.800 4.320 0.000 0.000 0.259 350 K C -1.320 175.316 176.600 0.060 0.000 0.932 350 K CA -0.286 56.114 56.287 0.188 0.000 0.820 350 K CB 1.915 34.616 32.500 0.335 0.000 1.345 350 K HN -0.041 nan 8.250 nan 0.000 0.432 351 T N 0.261 114.783 114.554 -0.053 0.000 3.011 351 T HA 0.797 5.147 4.350 0.000 0.000 0.303 351 T C -0.124 174.307 174.700 -0.449 0.000 0.997 351 T CA -0.535 61.403 62.100 -0.269 0.000 1.007 351 T CB 1.484 70.247 68.868 -0.175 0.000 1.017 351 T HN 0.677 nan 8.240 nan 0.000 0.443 352 G N 1.395 109.577 108.800 -1.030 0.000 3.086 352 G HA2 0.769 4.729 3.960 0.000 0.000 0.282 352 G HA3 0.769 4.729 3.960 0.000 0.000 0.282 352 G C -1.696 172.677 174.900 -0.878 0.000 1.343 352 G CA -0.896 43.584 45.100 -1.033 0.000 0.895 352 G HN 0.739 nan 8.290 nan 0.000 0.557 353 K N -0.929 119.278 120.400 -0.321 0.000 2.502 353 K HA 0.509 4.829 4.320 0.000 0.000 0.257 353 K C -2.350 174.460 176.600 0.349 0.000 0.938 353 K CA -0.778 55.535 56.287 0.043 0.000 0.819 353 K CB 2.685 35.209 32.500 0.039 0.000 1.333 353 K HN 0.538 nan 8.250 nan 0.000 0.434 354 Y N 0.750 121.219 120.300 0.282 0.000 2.346 354 Y HA 0.553 5.103 4.550 0.000 0.000 0.332 354 Y C -1.198 174.868 175.900 0.278 0.000 0.985 354 Y CA -0.331 57.927 58.100 0.262 0.000 1.112 354 Y CB 1.926 40.523 38.460 0.228 0.000 1.170 354 Y HN 0.592 nan 8.280 nan 0.000 0.447 355 A N 4.557 127.241 122.820 -0.227 0.000 3.176 355 A HA 0.560 4.880 4.320 0.000 0.000 0.265 355 A C 0.485 177.898 177.584 -0.286 0.000 0.936 355 A CA -0.133 51.821 52.037 -0.137 0.000 1.033 355 A CB -0.423 18.573 19.000 -0.007 0.000 1.158 355 A HN 0.846 nan 8.150 nan 0.000 0.485 356 R N -0.734 119.362 120.500 -0.673 0.000 3.351 356 R HA 0.590 4.930 4.340 0.000 0.000 0.296 356 R C 0.805 177.025 176.300 -0.135 0.000 1.427 356 R CA 0.735 56.589 56.100 -0.410 0.000 1.257 356 R CB -1.001 28.995 30.300 -0.506 0.000 1.378 356 R HN 1.133 nan 8.270 nan 0.000 0.610 357 M N -1.017 118.565 119.600 -0.030 0.000 2.382 357 M HA 0.319 4.800 4.480 0.000 0.000 0.247 357 M C 2.276 178.597 176.300 0.035 0.000 1.104 357 M CA 1.230 56.570 55.300 0.066 0.000 1.030 357 M CB -0.619 32.070 32.600 0.149 0.000 1.424 357 M HN 0.700 nan 8.290 nan 0.000 0.486 358 R N 0.486 120.991 120.500 0.008 0.000 2.173 358 R HA 0.454 4.794 4.340 0.000 0.000 0.208 358 R C 2.417 178.721 176.300 0.008 0.000 1.035 358 R CA 1.664 57.769 56.100 0.009 0.000 1.004 358 R CB -1.524 28.777 30.300 0.002 0.000 0.917 358 R HN 0.780 nan 8.270 nan 0.000 0.462 359 G N 0.355 109.156 108.800 0.001 0.000 2.473 359 G HA2 0.364 4.324 3.960 0.000 0.000 0.212 359 G HA3 0.364 4.324 3.960 0.000 0.000 0.212 359 G C 1.016 175.929 174.900 0.021 0.000 1.211 359 G CA 0.609 45.715 45.100 0.010 0.000 0.813 359 G HN 0.863 nan 8.290 nan 0.000 0.541 360 A N -0.193 122.643 122.820 0.027 0.000 2.340 360 A HA 0.590 4.910 4.320 0.000 0.000 0.268 360 A C 0.522 178.124 177.584 0.030 0.000 1.100 360 A CA 0.333 52.390 52.037 0.034 0.000 0.803 360 A CB -0.659 18.370 19.000 0.049 0.000 1.043 360 A HN 1.142 nan 8.150 nan 0.000 0.488 361 H N -0.347 118.736 119.070 0.022 0.000 2.929 361 H HA 0.451 5.007 4.556 0.000 0.000 0.358 361 H C 1.125 176.463 175.328 0.017 0.000 1.111 361 H CA 0.442 56.500 56.048 0.017 0.000 1.409 361 H CB -0.349 29.421 29.762 0.012 0.000 1.373 361 H HN 1.575 nan 8.280 nan 0.000 0.610 362 T N 2.571 117.138 114.554 0.021 0.000 3.416 362 T HA 0.293 4.643 4.350 0.000 0.000 0.247 362 T C 0.490 175.196 174.700 0.010 0.000 0.973 362 T CA 0.277 62.395 62.100 0.030 0.000 1.166 362 T CB -0.791 68.093 68.868 0.027 0.000 1.040 362 T HN 0.847 nan 8.240 nan 0.000 0.746 363 N N 2.237 120.939 118.700 0.003 0.000 2.397 363 N HA 0.200 4.940 4.740 0.000 0.000 0.291 363 N C -0.157 175.358 175.510 0.009 0.000 1.065 363 N CA -0.617 52.404 53.050 -0.050 0.000 0.884 363 N CB 1.845 40.236 38.487 -0.159 0.000 1.551 363 N HN 0.281 nan 8.380 nan 0.000 0.487 364 D N 2.133 122.574 120.400 0.068 0.000 2.091 364 D HA -0.079 4.561 4.640 0.000 0.000 0.199 364 D C 1.683 178.089 176.300 0.176 0.000 0.980 364 D CA 1.227 55.375 54.000 0.247 0.000 0.831 364 D CB 0.386 41.352 40.800 0.278 0.000 0.987 364 D HN 0.321 nan 8.370 nan 0.000 0.460 365 V N 1.835 121.785 119.914 0.060 0.000 2.287 365 V HA -0.270 3.850 4.120 0.000 0.000 0.248 365 V C 2.559 178.587 176.094 -0.110 0.000 1.053 365 V CA 1.720 64.063 62.300 0.070 0.000 1.027 365 V CB -0.584 31.295 31.823 0.094 0.000 0.646 365 V HN 0.170 nan 8.190 nan 0.000 0.447 366 K N -0.241 119.886 120.400 -0.456 0.000 2.044 366 K HA -0.300 4.020 4.320 0.000 0.000 0.210 366 K C 2.316 178.769 176.600 -0.244 0.000 1.049 366 K CA 2.198 58.097 56.287 -0.646 0.000 0.927 366 K CB -0.211 31.765 32.500 -0.874 0.000 0.713 366 K HN 0.531 nan 8.250 nan 0.000 0.443 367 Q N 0.307 120.021 119.800 -0.144 0.000 2.061 367 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 367 Q C 2.188 177.874 176.000 -0.522 0.000 0.984 367 Q CA 1.705 57.435 55.803 -0.122 0.000 0.846 367 Q CB -0.172 28.666 28.738 0.167 0.000 0.902 367 Q HN 0.274 nan 8.270 nan 0.000 0.421 368 L N 0.210 121.078 121.223 -0.591 0.000 1.994 368 L HA -0.198 4.142 4.340 0.000 0.000 0.208 368 L C 2.126 178.860 176.870 -0.227 0.000 1.071 368 L CA 2.110 56.568 54.840 -0.637 0.000 0.745 368 L CB -0.902 41.041 42.059 -0.194 0.000 0.892 368 L HN 0.166 nan 8.230 nan 0.000 0.431 369 T N -0.544 114.044 114.554 0.057 0.000 2.652 369 T HA -0.217 4.133 4.350 0.000 0.000 0.267 369 T C 1.694 176.387 174.700 -0.011 0.000 1.039 369 T CA 1.837 64.074 62.100 0.229 0.000 1.153 369 T CB -0.365 68.658 68.868 0.258 0.000 0.863 369 T HN 0.460 nan 8.240 nan 0.000 0.428 370 E N 1.107 121.229 120.200 -0.130 0.000 2.085 370 E HA -0.125 4.225 4.350 0.000 0.000 0.194 370 E C 2.535 178.877 176.600 -0.430 0.000 0.994 370 E CA 1.080 57.363 56.400 -0.195 0.000 0.801 370 E CB -0.253 29.407 29.700 -0.067 0.000 0.743 370 E HN 0.509 nan 8.360 nan 0.000 0.453 371 A N 0.847 123.232 122.820 -0.726 0.000 1.930 371 A HA -0.114 4.206 4.320 0.000 0.000 0.217 371 A C 2.499 179.798 177.584 -0.475 0.000 1.175 371 A CA 0.936 52.406 52.037 -0.945 0.000 0.627 371 A CB -0.559 17.808 19.000 -1.055 0.000 0.815 371 A HN 0.110 nan 8.150 nan 0.000 0.443 372 V N 0.148 119.882 119.914 -0.301 0.000 2.287 372 V HA -0.366 3.754 4.120 0.000 0.000 0.248 372 V C 2.691 178.727 176.094 -0.096 0.000 1.053 372 V CA 2.450 64.606 62.300 -0.240 0.000 1.027 372 V CB -0.943 30.782 31.823 -0.162 0.000 0.646 372 V HN 0.666 nan 8.190 nan 0.000 0.447 373 Q N -0.171 119.582 119.800 -0.079 0.000 1.993 373 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 373 Q C 2.347 178.401 176.000 0.091 0.000 0.984 373 Q CA 1.980 57.815 55.803 0.053 0.000 0.837 373 Q CB -0.341 28.261 28.738 -0.227 0.000 0.902 373 Q HN 0.597 nan 8.270 nan 0.000 0.423 374 K N 1.008 121.372 120.400 -0.061 0.000 2.107 374 K HA -0.229 4.091 4.320 0.000 0.000 0.211 374 K C 1.840 178.334 176.600 -0.177 0.000 1.049 374 K CA 1.682 57.922 56.287 -0.078 0.000 0.927 374 K CB -0.216 32.173 32.500 -0.184 0.000 0.714 374 K HN 0.160 nan 8.250 nan 0.000 0.452 375 I N 0.341 120.759 120.570 -0.253 0.000 2.252 375 I HA -0.235 3.935 4.170 0.000 0.000 0.245 375 I C 2.140 178.202 176.117 -0.093 0.000 1.102 375 I CA 1.480 62.595 61.300 -0.308 0.000 1.385 375 I CB -0.404 37.431 38.000 -0.275 0.000 1.064 375 I HN 0.249 nan 8.210 nan 0.000 0.414 376 T N -0.054 114.550 114.554 0.083 0.000 2.777 376 T HA -0.176 4.174 4.350 0.000 0.000 0.266 376 T C 2.029 176.645 174.700 -0.139 0.000 1.040 376 T CA 2.075 64.169 62.100 -0.009 0.000 1.141 376 T CB -0.646 68.190 68.868 -0.053 0.000 0.868 376 T HN 0.561 nan 8.240 nan 0.000 0.444 377 T N 0.974 115.569 114.554 0.068 0.000 2.708 377 T HA -0.132 4.218 4.350 0.000 0.000 0.266 377 T C 1.835 176.548 174.700 0.023 0.000 1.037 377 T CA 1.557 63.779 62.100 0.203 0.000 1.146 377 T CB -0.483 68.656 68.868 0.452 0.000 0.865 377 T HN 0.463 nan 8.240 nan 0.000 0.435 378 E N 0.602 120.739 120.200 -0.105 0.000 2.160 378 E HA -0.142 4.208 4.350 0.000 0.000 0.195 378 E C 2.315 178.767 176.600 -0.246 0.000 0.991 378 E CA 1.116 57.305 56.400 -0.352 0.000 0.810 378 E CB -0.306 29.008 29.700 -0.643 0.000 0.742 378 E HN 0.589 nan 8.360 nan 0.000 0.466 379 S N -0.544 115.056 115.700 -0.168 0.000 2.395 379 S HA -0.047 4.423 4.470 0.000 0.000 0.225 379 S C 1.826 176.306 174.600 -0.199 0.000 1.027 379 S CA 0.582 58.748 58.200 -0.058 0.000 0.965 379 S CB -0.104 63.078 63.200 -0.031 0.000 0.812 379 S HN 0.260 nan 8.310 nan 0.000 0.482 380 I N 1.165 121.534 120.570 -0.335 0.000 2.113 380 I HA -0.143 4.027 4.170 0.000 0.000 0.238 380 I C 2.257 178.124 176.117 -0.417 0.000 1.070 380 I CA 1.126 62.129 61.300 -0.496 0.000 1.332 380 I CB -0.549 37.038 38.000 -0.689 0.000 1.044 380 I HN 0.137 nan 8.210 nan 0.000 0.402 381 V N 1.171 120.891 119.914 -0.324 0.000 2.439 381 V HA -0.301 3.819 4.120 0.000 0.000 0.253 381 V C 2.137 178.116 176.094 -0.192 0.000 1.074 381 V CA 1.966 64.166 62.300 -0.167 0.000 1.076 381 V CB -0.611 31.259 31.823 0.078 0.000 0.664 381 V HN 0.381 nan 8.190 nan 0.000 0.461 382 I N -2.501 117.807 120.570 -0.436 0.000 2.628 382 I HA -0.043 4.127 4.170 0.000 0.000 0.255 382 I C 2.029 177.456 176.117 -1.151 0.000 1.119 382 I CA 1.082 61.883 61.300 -0.832 0.000 1.448 382 I CB -0.111 37.036 38.000 -1.421 0.000 1.133 382 I HN 0.356 nan 8.210 nan 0.000 0.438 383 W N 0.348 121.234 121.300 -0.689 0.000 2.865 383 W HA 0.377 5.037 4.660 0.000 0.000 0.300 383 W C 1.141 177.023 176.519 -1.062 0.000 1.096 383 W CA 0.576 57.328 57.345 -0.988 0.000 1.524 383 W CB 0.090 28.886 29.460 -1.108 0.000 0.991 383 W HN 0.241 nan 8.180 nan 0.000 0.571 384 G N 2.501 110.842 108.800 -0.764 0.000 2.204 384 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 384 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 384 G C -0.176 174.602 174.900 -0.202 0.000 1.062 384 G CA 0.825 45.645 45.100 -0.466 0.000 0.798 384 G HN 0.231 nan 8.290 nan 0.000 0.496 385 K N -0.739 119.479 120.400 -0.304 0.000 2.607 385 K HA 0.657 4.977 4.320 0.000 0.000 0.287 385 K C 0.093 176.517 176.600 -0.294 0.000 0.996 385 K CA -0.208 55.953 56.287 -0.211 0.000 0.876 385 K CB 0.990 33.464 32.500 -0.043 0.000 1.496 385 K HN 0.399 nan 8.250 nan 0.000 0.415 386 T N 0.321 114.749 114.554 -0.210 0.000 2.907 386 T HA 0.616 4.966 4.350 0.000 0.000 0.284 386 T C -2.655 171.957 174.700 -0.146 0.000 1.004 386 T CA -1.734 60.252 62.100 -0.189 0.000 1.063 386 T CB 1.432 70.235 68.868 -0.110 0.000 0.992 386 T HN 0.238 nan 8.240 nan 0.000 0.483 387 P HA 0.414 nan 4.420 nan 0.000 0.287 387 P C -0.767 176.355 177.300 -0.296 0.000 1.279 387 P CA -1.030 61.845 63.100 -0.374 0.000 0.867 387 P CB 0.732 32.023 31.700 -0.682 0.000 1.127 388 K N 2.489 122.708 120.400 -0.302 0.000 2.316 388 K HA 0.286 4.606 4.320 0.000 0.000 0.289 388 K C -0.836 175.622 176.600 -0.236 0.000 1.070 388 K CA -0.208 55.980 56.287 -0.164 0.000 0.928 388 K CB -0.377 32.019 32.500 -0.173 0.000 1.039 388 K HN 0.367 nan 8.250 nan 0.000 0.480 389 F N 2.744 122.620 119.950 -0.125 0.000 2.385 389 F HA 0.273 4.800 4.527 0.000 0.000 0.336 389 F C 1.085 176.780 175.800 -0.174 0.000 1.100 389 F CA -0.185 57.732 58.000 -0.137 0.000 1.116 389 F CB 1.009 39.949 39.000 -0.099 0.000 1.166 389 F HN 0.111 nan 8.300 nan 0.000 0.511 390 K N 4.943 125.340 120.400 -0.004 0.000 2.404 390 K HA 0.400 4.720 4.320 0.000 0.000 0.257 390 K C -1.172 175.391 176.600 -0.061 0.000 1.026 390 K CA -0.350 55.905 56.287 -0.054 0.000 0.951 390 K CB 1.170 33.660 32.500 -0.016 0.000 1.203 390 K HN 0.518 nan 8.250 nan 0.000 0.446 391 L N 5.328 126.421 121.223 -0.216 0.000 2.257 391 L HA 0.242 4.582 4.340 0.000 0.000 0.290 391 L C -1.643 175.189 176.870 -0.063 0.000 1.044 391 L CA -1.963 52.722 54.840 -0.259 0.000 0.810 391 L CB 0.936 42.562 42.059 -0.721 0.000 1.193 391 L HN 0.282 nan 8.230 nan 0.000 0.425 392 P HA 0.075 nan 4.420 nan 0.000 0.237 392 P C -0.438 176.940 177.300 0.130 0.000 1.701 392 P CA 0.683 63.848 63.100 0.108 0.000 0.955 392 P CB 0.189 31.991 31.700 0.170 0.000 1.937 393 I N -1.050 119.600 120.570 0.134 0.000 3.066 393 I HA 0.240 4.410 4.170 0.000 0.000 0.307 393 I C -1.157 175.011 176.117 0.086 0.000 1.366 393 I CA -1.013 60.372 61.300 0.141 0.000 0.972 393 I CB 2.592 40.695 38.000 0.172 0.000 1.307 393 I HN -0.238 nan 8.210 nan 0.000 0.470 394 Q N 4.284 124.076 119.800 -0.015 0.000 2.261 394 Q HA 0.167 4.507 4.340 0.000 0.000 0.252 394 Q C 0.455 176.154 176.000 -0.502 0.000 0.915 394 Q CA -0.079 55.614 55.803 -0.184 0.000 0.915 394 Q CB 1.900 30.589 28.738 -0.082 0.000 1.204 394 Q HN 0.614 nan 8.270 nan 0.000 0.421 395 K N 2.676 122.483 120.400 -0.989 0.000 1.986 395 K HA -0.308 4.012 4.320 0.000 0.000 0.230 395 K C 1.096 177.380 176.600 -0.527 0.000 1.048 395 K CA 2.403 57.852 56.287 -1.396 0.000 1.008 395 K CB 0.114 32.134 32.500 -0.800 0.000 0.737 395 K HN 0.474 nan 8.250 nan 0.000 0.447 396 E N -0.013 120.021 120.200 -0.276 0.000 2.208 396 E HA -0.191 4.159 4.350 0.000 0.000 0.202 396 E C 1.892 178.470 176.600 -0.038 0.000 1.014 396 E CA 2.090 58.419 56.400 -0.119 0.000 0.819 396 E CB -0.453 29.201 29.700 -0.076 0.000 0.735 396 E HN 0.515 nan 8.360 nan 0.000 0.469 397 T N -0.142 114.415 114.554 0.004 0.000 2.668 397 T HA -0.161 4.189 4.350 0.000 0.000 0.262 397 T C 1.408 176.292 174.700 0.307 0.000 1.045 397 T CA 1.090 63.297 62.100 0.180 0.000 1.152 397 T CB -0.584 68.397 68.868 0.189 0.000 0.864 397 T HN 0.411 nan 8.240 nan 0.000 0.419 398 W N 2.432 123.752 121.300 0.032 0.000 2.333 398 W HA -0.160 4.500 4.660 0.000 0.000 0.316 398 W C 1.846 178.462 176.519 0.161 0.000 1.215 398 W CA 1.523 58.916 57.345 0.081 0.000 1.278 398 W CB -0.289 29.144 29.460 -0.045 0.000 1.154 398 W HN 0.410 nan 8.180 nan 0.000 0.486 399 E N -0.755 119.564 120.200 0.198 0.000 2.284 399 E HA -0.233 4.117 4.350 0.000 0.000 0.200 399 E C 1.732 178.246 176.600 -0.143 0.000 1.008 399 E CA 1.961 58.403 56.400 0.068 0.000 0.829 399 E CB -0.318 29.381 29.700 -0.001 0.000 0.744 399 E HN 0.314 nan 8.360 nan 0.000 0.491 400 T N -4.383 110.046 114.554 -0.208 0.000 3.105 400 T HA 0.109 4.459 4.350 0.000 0.000 0.253 400 T C 0.893 175.110 174.700 -0.804 0.000 1.047 400 T CA -0.395 61.373 62.100 -0.552 0.000 0.944 400 T CB -0.135 68.316 68.868 -0.695 0.000 1.016 400 T HN 0.282 nan 8.240 nan 0.000 0.544 401 W N -0.451 120.760 121.300 -0.148 0.000 3.900 401 W HA 0.294 4.954 4.660 0.000 0.000 0.186 401 W C 1.944 178.316 176.519 -0.245 0.000 1.082 401 W CA -0.986 56.274 57.345 -0.142 0.000 1.537 401 W CB -0.072 29.431 29.460 0.072 0.000 0.639 401 W HN 0.158 nan 8.180 nan 0.000 0.912 402 W N 2.359 123.442 121.300 -0.362 0.000 2.290 402 W HA -0.304 4.356 4.660 0.000 0.000 0.311 402 W C 1.687 178.123 176.519 -0.138 0.000 1.238 402 W CA 2.753 59.772 57.345 -0.543 0.000 1.255 402 W CB -2.102 26.446 29.460 -1.520 0.000 1.145 402 W HN -0.015 nan 8.180 nan 0.000 0.506 403 T N -0.238 113.688 114.554 -1.045 0.000 2.720 403 T HA -0.301 4.049 4.350 0.000 0.000 0.268 403 T C 1.558 176.166 174.700 -0.152 0.000 1.037 403 T CA 2.086 63.732 62.100 -0.756 0.000 1.144 403 T CB -0.840 67.471 68.868 -0.928 0.000 0.864 403 T HN 0.188 nan 8.240 nan 0.000 0.444 404 E N 0.403 120.448 120.200 -0.259 0.000 2.331 404 E HA -0.046 4.304 4.350 0.000 0.000 0.199 404 E C 0.786 177.082 176.600 -0.506 0.000 1.008 404 E CA 0.975 57.162 56.400 -0.354 0.000 0.843 404 E CB -0.244 29.150 29.700 -0.510 0.000 0.761 404 E HN 0.894 nan 8.360 nan 0.000 0.507 405 Y N -2.761 117.627 120.300 0.147 0.000 2.527 405 Y HA 0.168 4.718 4.550 0.000 0.000 0.247 405 Y C 0.372 176.386 175.900 0.190 0.000 1.138 405 Y CA -0.886 57.293 58.100 0.132 0.000 1.228 405 Y CB 0.207 38.722 38.460 0.092 0.000 1.252 405 Y HN 0.031 nan 8.280 nan 0.000 0.531 406 W N 2.960 124.367 121.300 0.177 0.000 2.190 406 W HA 0.153 4.813 4.660 0.000 0.000 0.330 406 W C -0.058 176.535 176.519 0.124 0.000 1.299 406 W CA 0.678 58.159 57.345 0.227 0.000 1.215 406 W CB 1.127 30.819 29.460 0.386 0.000 1.147 406 W HN 0.215 nan 8.180 nan 0.000 0.563 407 Q N 2.850 122.425 119.800 -0.376 0.000 2.081 407 Q HA 0.225 4.566 4.340 0.000 0.000 0.220 407 Q C 0.218 175.956 176.000 -0.437 0.000 0.775 407 Q CA -0.199 55.428 55.803 -0.293 0.000 0.983 407 Q CB 1.299 29.868 28.738 -0.282 0.000 1.188 407 Q HN 0.380 nan 8.270 nan 0.000 0.458 408 A N 0.165 122.498 122.820 -0.811 0.000 2.279 408 A HA 0.383 4.703 4.320 0.000 0.000 0.303 408 A C 1.151 178.525 177.584 -0.349 0.000 1.108 408 A CA 0.050 51.594 52.037 -0.822 0.000 0.830 408 A CB 0.475 18.393 19.000 -1.803 0.000 1.106 408 A HN 0.272 nan 8.150 nan 0.000 0.493 409 T N -1.656 112.578 114.554 -0.534 0.000 3.055 409 T HA 0.044 4.394 4.350 0.000 0.000 0.265 409 T C 0.525 175.284 174.700 0.098 0.000 1.111 409 T CA 0.538 62.550 62.100 -0.148 0.000 1.118 409 T CB -0.413 68.405 68.868 -0.083 0.000 0.909 409 T HN 0.666 nan 8.240 nan 0.000 0.501 410 W N 0.344 121.932 121.300 0.481 0.000 2.703 410 W HA 0.756 5.416 4.660 0.000 0.000 0.359 410 W C -1.094 175.783 176.519 0.598 0.000 1.168 410 W CA -1.826 55.798 57.345 0.464 0.000 1.177 410 W CB 0.811 30.540 29.460 0.448 0.000 1.434 410 W HN -0.120 nan 8.180 nan 0.000 0.618 411 I N 2.663 123.700 120.570 0.779 0.000 2.529 411 I HA 0.171 4.341 4.170 0.000 0.000 0.284 411 I C -2.116 174.072 176.117 0.117 0.000 1.088 411 I CA -2.103 59.408 61.300 0.352 0.000 1.062 411 I CB 2.044 40.020 38.000 -0.041 0.000 1.218 411 I HN -0.057 nan 8.210 nan 0.000 0.442 412 P HA 0.120 nan 4.420 nan 0.000 0.274 412 P C -0.539 176.568 177.300 -0.321 0.000 1.260 412 P CA -0.250 62.859 63.100 0.016 0.000 0.793 412 P CB 1.008 32.856 31.700 0.246 0.000 1.048 413 E N 0.159 120.265 120.200 -0.158 0.000 2.313 413 E HA 0.352 4.702 4.350 0.000 0.000 0.276 413 E C -1.046 175.479 176.600 -0.126 0.000 1.031 413 E CA -0.001 56.250 56.400 -0.247 0.000 0.857 413 E CB 0.058 29.691 29.700 -0.111 0.000 1.040 413 E HN 0.341 nan 8.360 nan 0.000 0.408 414 W N 2.001 123.190 121.300 -0.185 0.000 3.033 414 W HA 0.682 5.343 4.660 0.000 0.000 0.336 414 W C -0.634 175.601 176.519 -0.473 0.000 1.173 414 W CA -1.018 56.121 57.345 -0.345 0.000 1.185 414 W CB 0.433 29.555 29.460 -0.563 0.000 1.425 414 W HN 0.361 nan 8.180 nan 0.000 0.536 415 E N 0.640 120.691 120.200 -0.248 0.000 2.339 415 E HA 0.679 5.030 4.350 0.000 0.000 0.262 415 E C -1.709 174.497 176.600 -0.656 0.000 0.934 415 E CA -1.268 54.936 56.400 -0.328 0.000 0.802 415 E CB 2.340 31.968 29.700 -0.120 0.000 1.275 415 E HN 0.370 nan 8.360 nan 0.000 0.427 416 F N 1.135 121.057 119.950 -0.048 0.000 2.493 416 F HA 0.346 4.873 4.527 0.000 0.000 0.329 416 F C -0.168 175.611 175.800 -0.036 0.000 1.126 416 F CA -0.950 57.000 58.000 -0.083 0.000 0.937 416 F CB 1.604 40.552 39.000 -0.086 0.000 1.146 416 F HN 0.120 nan 8.300 nan 0.000 0.442 417 V N 0.078 120.069 119.914 0.128 0.000 2.815 417 V HA 0.577 4.697 4.120 0.000 0.000 0.314 417 V C -0.506 175.637 176.094 0.081 0.000 1.064 417 V CA -0.804 61.548 62.300 0.086 0.000 0.952 417 V CB 2.025 33.882 31.823 0.057 0.000 1.020 417 V HN 0.717 nan 8.190 nan 0.000 0.439 418 N N 2.086 120.823 118.700 0.061 0.000 3.170 418 N HA 0.210 4.950 4.740 0.000 0.000 0.305 418 N C -0.123 175.410 175.510 0.038 0.000 1.499 418 N CA -0.009 53.069 53.050 0.047 0.000 1.110 418 N CB 0.274 38.783 38.487 0.038 0.000 1.390 418 N HN 0.996 nan 8.380 nan 0.000 0.508 419 T N 1.286 115.867 114.554 0.044 0.000 2.254 419 T HA -0.104 4.246 4.350 0.000 0.000 0.192 419 T C -0.957 173.753 174.700 0.016 0.000 1.106 419 T CA -0.289 61.834 62.100 0.038 0.000 2.960 419 T CB 0.065 68.956 68.868 0.040 0.000 0.837 419 T HN 0.398 nan 8.240 nan 0.000 0.330 420 P HA 0.178 nan 4.420 nan 0.000 0.252 420 P C -1.699 175.574 177.300 -0.046 0.000 1.211 420 P CA -0.108 62.989 63.100 -0.004 0.000 0.824 420 P CB -0.473 31.237 31.700 0.018 0.000 1.077 421 P HA 0.141 nan 4.420 nan 0.000 0.241 421 P C 1.466 178.620 177.300 -0.242 0.000 1.760 421 P CA 0.150 63.124 63.100 -0.210 0.000 1.081 421 P CB -0.357 31.199 31.700 -0.239 0.000 1.975 422 L N 2.041 123.152 121.223 -0.186 0.000 2.447 422 L HA -0.080 4.260 4.340 0.000 0.000 0.225 422 L C 2.392 179.139 176.870 -0.205 0.000 1.148 422 L CA 2.252 56.996 54.840 -0.159 0.000 0.808 422 L CB -1.827 40.169 42.059 -0.105 0.000 0.928 422 L HN 0.316 nan 8.230 nan 0.000 0.448 423 V N -2.422 117.306 119.914 -0.310 0.000 3.461 423 V HA 0.429 4.549 4.120 0.000 0.000 0.267 423 V C 1.826 177.708 176.094 -0.352 0.000 1.186 423 V CA 2.164 64.273 62.300 -0.319 0.000 1.154 423 V CB -1.476 30.125 31.823 -0.368 0.000 0.802 423 V HN 1.665 nan 8.190 nan 0.000 0.474 424 K N -1.698 118.478 120.400 -0.373 0.000 3.239 424 K HA 0.067 4.387 4.320 0.000 0.000 0.270 424 K C 1.264 177.578 176.600 -0.476 0.000 1.083 424 K CA 1.441 57.535 56.287 -0.321 0.000 0.782 424 K CB -3.115 29.235 32.500 -0.250 0.000 1.290 424 K HN 2.155 nan 8.250 nan 0.000 0.474 425 L N -2.050 118.651 121.223 -0.871 0.000 2.302 425 L HA 0.014 4.354 4.340 0.000 0.000 0.218 425 L C 2.260 178.446 176.870 -1.140 0.000 1.100 425 L CA 3.255 57.204 54.840 -1.485 0.000 0.774 425 L CB -1.393 39.130 42.059 -2.560 0.000 0.896 425 L HN 1.051 nan 8.230 nan 0.000 0.439 426 W N -3.876 117.403 121.300 -0.035 0.000 3.797 426 W HA 0.518 5.178 4.660 0.000 0.000 0.217 426 W C 0.940 177.562 176.519 0.171 0.000 0.934 426 W CA 0.394 57.805 57.345 0.110 0.000 2.464 426 W CB 0.083 29.606 29.460 0.104 0.000 1.165 426 W HN 0.102 nan 8.180 nan 0.000 0.677 427 Y N 0.000 120.433 120.300 0.222 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.165 58.100 0.108 0.000 1.940 427 Y CB 0.000 38.523 38.460 0.106 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758