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 3kli_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM 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 0.000 177.382 177.300 0.137 0.000 1.155 1 P CA 0.000 63.174 63.100 0.123 0.000 0.800 1 P CB 0.000 31.744 31.700 0.074 0.000 0.726 2 I N 0.683 121.334 120.570 0.134 0.000 3.334 2 I HA -0.044 4.126 4.170 -0.001 0.000 0.282 2 I C 0.652 176.821 176.117 0.088 0.000 1.313 2 I CA 0.874 62.246 61.300 0.119 0.000 1.396 2 I CB -0.433 37.633 38.000 0.109 0.000 1.054 2 I HN 0.588 nan 8.210 nan 0.000 0.495 3 S N 2.180 117.927 115.700 0.078 0.000 2.563 3 S HA 0.060 4.530 4.470 -0.001 0.000 0.269 3 S C -2.068 172.565 174.600 0.056 0.000 1.364 3 S CA -0.847 57.389 58.200 0.060 0.000 1.010 3 S CB -0.390 62.842 63.200 0.054 0.000 0.877 3 S HN 0.102 nan 8.310 nan 0.000 0.549 4 P HA 0.168 nan 4.420 nan 0.000 0.238 4 P C -0.289 177.036 177.300 0.042 0.000 1.649 4 P CA -0.139 62.987 63.100 0.042 0.000 0.960 4 P CB -1.142 30.579 31.700 0.034 0.000 1.911 5 I N -3.422 117.177 120.570 0.048 0.000 2.764 5 I HA 0.352 4.522 4.170 -0.001 0.000 0.294 5 I C 0.534 176.679 176.117 0.046 0.000 1.045 5 I CA -0.951 60.375 61.300 0.044 0.000 1.340 5 I CB 0.576 38.603 38.000 0.044 0.000 1.436 5 I HN -0.077 nan 8.210 nan 0.000 0.567 6 E N 2.294 122.518 120.200 0.040 0.000 2.373 6 E HA 0.168 4.517 4.350 -0.001 0.000 0.267 6 E C -0.362 176.268 176.600 0.050 0.000 1.032 6 E CA -0.434 55.993 56.400 0.044 0.000 0.889 6 E CB 0.706 30.430 29.700 0.039 0.000 0.984 6 E HN 0.854 nan 8.360 nan 0.000 0.425 7 T N -0.165 114.423 114.554 0.058 0.000 2.868 7 T HA 0.233 4.582 4.350 -0.001 0.000 0.292 7 T C 0.124 174.863 174.700 0.065 0.000 1.028 7 T CA -0.942 61.198 62.100 0.066 0.000 1.059 7 T CB 1.113 70.026 68.868 0.077 0.000 0.991 7 T HN 0.148 nan 8.240 nan 0.000 0.531 8 V N 4.852 124.804 119.914 0.064 0.000 2.406 8 V HA 0.325 4.445 4.120 -0.001 0.000 0.272 8 V C -1.754 174.395 176.094 0.092 0.000 1.043 8 V CA -1.892 60.446 62.300 0.062 0.000 0.915 8 V CB 0.679 32.516 31.823 0.023 0.000 0.988 8 V HN 0.865 nan 8.190 nan 0.000 0.466 9 P HA 0.103 nan 4.420 nan 0.000 0.263 9 P C -0.787 176.595 177.300 0.138 0.000 1.195 9 P CA 0.309 63.484 63.100 0.126 0.000 0.762 9 P CB 0.938 32.714 31.700 0.126 0.000 0.799 10 V N 4.391 124.377 119.914 0.120 0.000 2.656 10 V HA 0.493 4.613 4.120 -0.001 0.000 0.307 10 V C 0.231 176.391 176.094 0.110 0.000 1.051 10 V CA -0.546 61.782 62.300 0.046 0.000 0.893 10 V CB 2.273 33.987 31.823 -0.182 0.000 0.999 10 V HN 0.530 nan 8.190 nan 0.000 0.426 11 K N 2.997 123.441 120.400 0.072 0.000 2.443 11 K HA 0.726 5.046 4.320 -0.001 0.000 0.251 11 K C -1.311 175.358 176.600 0.114 0.000 0.972 11 K CA -0.800 55.581 56.287 0.156 0.000 0.833 11 K CB 2.283 34.839 32.500 0.094 0.000 1.317 11 K HN 0.562 nan 8.250 nan 0.000 0.441 12 L N 2.278 123.559 121.223 0.097 0.000 2.456 12 L HA 0.324 4.663 4.340 -0.001 0.000 0.257 12 L C 0.287 177.140 176.870 -0.029 0.000 1.162 12 L CA -0.562 54.277 54.840 -0.002 0.000 0.808 12 L CB 0.792 42.743 42.059 -0.180 0.000 1.136 12 L HN 0.591 nan 8.230 nan 0.000 0.466 13 K N 2.175 122.550 120.400 -0.041 0.000 2.436 13 K HA 0.104 4.424 4.320 -0.001 0.000 0.275 13 K C -2.175 174.409 176.600 -0.026 0.000 0.999 13 K CA -1.307 54.958 56.287 -0.038 0.000 0.980 13 K CB 0.019 32.498 32.500 -0.034 0.000 0.919 13 K HN 0.331 nan 8.250 nan 0.000 0.484 14 P HA -0.125 nan 4.420 nan 0.000 0.262 14 P C 0.535 177.833 177.300 -0.004 0.000 1.182 14 P CA 0.748 63.843 63.100 -0.009 0.000 0.761 14 P CB 0.568 32.262 31.700 -0.011 0.000 0.795 15 G N 2.216 111.019 108.800 0.004 0.000 2.184 15 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.264 15 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.264 15 G C 0.127 175.034 174.900 0.012 0.000 0.975 15 G CA 0.203 45.309 45.100 0.011 0.000 0.642 15 G HN 0.511 nan 8.290 nan 0.000 0.536 16 M N 0.465 120.065 119.600 0.001 0.000 2.363 16 M HA 0.531 5.011 4.480 -0.001 0.000 0.343 16 M C -0.056 176.237 176.300 -0.011 0.000 1.165 16 M CA -0.699 54.598 55.300 -0.004 0.000 1.046 16 M CB 1.483 34.070 32.600 -0.020 0.000 1.648 16 M HN 0.181 nan 8.290 nan 0.000 0.452 17 D N 0.984 121.396 120.400 0.020 0.000 2.494 17 D HA 0.568 5.208 4.640 -0.001 0.000 0.259 17 D C 0.041 176.329 176.300 -0.019 0.000 1.109 17 D CA -0.155 53.883 54.000 0.064 0.000 1.040 17 D CB 1.280 42.188 40.800 0.179 0.000 1.175 17 D HN 0.645 nan 8.370 nan 0.000 0.584 18 G N -0.241 108.557 108.800 -0.004 0.000 2.683 18 G HA2 0.382 4.342 3.960 -0.001 0.000 0.260 18 G HA3 0.382 4.342 3.960 -0.001 0.000 0.260 18 G C -2.370 172.603 174.900 0.121 0.000 1.238 18 G CA -0.739 44.224 45.100 -0.229 0.000 0.934 18 G HN 0.384 nan 8.290 nan 0.000 0.534 19 P HA 0.300 nan 4.420 nan 0.000 0.277 19 P C -0.435 177.025 177.300 0.268 0.000 1.240 19 P CA -0.297 62.918 63.100 0.191 0.000 0.798 19 P CB 0.905 32.715 31.700 0.182 0.000 0.979 20 K N 1.019 121.536 120.400 0.195 0.000 3.320 20 K HA 0.234 4.554 4.320 -0.001 0.000 0.194 20 K C -0.884 175.792 176.600 0.127 0.000 1.085 20 K CA -0.316 56.066 56.287 0.158 0.000 0.901 20 K CB 0.599 33.174 32.500 0.125 0.000 0.765 20 K HN 0.178 nan 8.250 nan 0.000 0.480 21 V N 1.347 121.345 119.914 0.140 0.000 2.530 21 V HA 0.187 4.306 4.120 -0.001 0.000 0.282 21 V C 0.774 176.943 176.094 0.125 0.000 1.048 21 V CA -0.577 61.810 62.300 0.144 0.000 0.997 21 V CB 0.885 32.813 31.823 0.174 0.000 0.987 21 V HN 0.202 nan 8.190 nan 0.000 0.477 22 K N 2.572 123.056 120.400 0.140 0.000 2.355 22 K HA 0.210 4.530 4.320 -0.001 0.000 0.270 22 K C 0.015 176.682 176.600 0.113 0.000 1.003 22 K CA -0.277 56.081 56.287 0.119 0.000 0.957 22 K CB 0.454 33.035 32.500 0.136 0.000 0.939 22 K HN 0.670 nan 8.250 nan 0.000 0.482 23 Q N 3.244 123.051 119.800 0.010 0.000 2.279 23 Q HA 0.093 4.432 4.340 -0.001 0.000 0.256 23 Q C -1.143 174.843 176.000 -0.023 0.000 0.937 23 Q CA -0.406 55.302 55.803 -0.159 0.000 0.933 23 Q CB 0.586 29.241 28.738 -0.138 0.000 1.189 23 Q HN 0.350 nan 8.270 nan 0.000 0.417 24 W N 4.120 125.410 121.300 -0.016 0.000 2.215 24 W HA 0.433 5.093 4.660 -0.000 0.000 0.342 24 W C -2.143 174.331 176.519 -0.076 0.000 1.237 24 W CA -2.635 54.676 57.345 -0.055 0.000 1.283 24 W CB -0.919 28.483 29.460 -0.097 0.000 1.131 24 W HN 0.535 nan 8.180 nan 0.000 0.606 25 P HA 0.238 nan 4.420 nan 0.000 0.271 25 P C -0.404 176.912 177.300 0.027 0.000 1.216 25 P CA 0.228 63.353 63.100 0.042 0.000 0.771 25 P CB 1.259 32.965 31.700 0.009 0.000 0.864 26 L N 1.994 123.207 121.223 -0.018 0.000 2.313 26 L HA 0.498 4.837 4.340 -0.001 0.000 0.268 26 L C 1.258 178.096 176.870 -0.054 0.000 1.010 26 L CA -0.830 53.984 54.840 -0.042 0.000 0.814 26 L CB 1.753 43.768 42.059 -0.074 0.000 1.304 26 L HN 0.387 nan 8.230 nan 0.000 0.441 27 T N -3.700 110.814 114.554 -0.066 0.000 2.874 27 T HA 0.117 4.467 4.350 -0.001 0.000 0.281 27 T C 0.814 175.470 174.700 -0.074 0.000 0.994 27 T CA -0.610 61.457 62.100 -0.054 0.000 1.015 27 T CB 1.639 70.487 68.868 -0.032 0.000 1.028 27 T HN 0.769 nan 8.240 nan 0.000 0.523 28 E N 0.335 120.505 120.200 -0.050 0.000 2.130 28 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 28 E C 1.870 178.421 176.600 -0.082 0.000 0.998 28 E CA 1.662 58.030 56.400 -0.053 0.000 0.806 28 E CB -0.053 29.632 29.700 -0.025 0.000 0.738 28 E HN 0.862 nan 8.360 nan 0.000 0.459 29 E N 0.254 120.407 120.200 -0.077 0.000 2.051 29 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 29 E C 1.926 178.316 176.600 -0.350 0.000 0.991 29 E CA 1.385 57.720 56.400 -0.108 0.000 0.799 29 E CB 0.101 29.810 29.700 0.016 0.000 0.748 29 E HN 0.196 nan 8.360 nan 0.000 0.449 30 K N 0.060 120.207 120.400 -0.422 0.000 2.217 30 K HA -0.051 4.269 4.320 -0.001 0.000 0.202 30 K C 2.152 178.527 176.600 -0.375 0.000 1.051 30 K CA 0.809 56.727 56.287 -0.616 0.000 0.952 30 K CB 0.025 32.257 32.500 -0.447 0.000 0.736 30 K HN 0.212 nan 8.250 nan 0.000 0.453 31 I N 1.447 121.883 120.570 -0.224 0.000 2.202 31 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 31 I C 2.052 178.090 176.117 -0.132 0.000 1.091 31 I CA 1.363 62.577 61.300 -0.143 0.000 1.368 31 I CB -0.166 37.780 38.000 -0.090 0.000 1.058 31 I HN 0.111 nan 8.210 nan 0.000 0.410 32 K N 0.889 121.209 120.400 -0.133 0.000 2.103 32 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 32 K C 2.214 178.746 176.600 -0.113 0.000 1.048 32 K CA 1.539 57.770 56.287 -0.093 0.000 0.930 32 K CB -0.259 32.202 32.500 -0.065 0.000 0.716 32 K HN 0.333 nan 8.250 nan 0.000 0.444 33 A N 1.270 123.952 122.820 -0.229 0.000 1.855 33 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 33 A C 2.026 179.524 177.584 -0.143 0.000 1.191 33 A CA 1.120 53.016 52.037 -0.235 0.000 0.613 33 A CB -0.464 18.153 19.000 -0.638 0.000 0.829 33 A HN 0.085 nan 8.150 nan 0.000 0.442 34 L N -0.143 120.977 121.223 -0.171 0.000 2.079 34 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 34 L C 2.626 179.480 176.870 -0.028 0.000 1.081 34 L CA 1.357 56.141 54.840 -0.094 0.000 0.752 34 L CB -1.074 40.933 42.059 -0.087 0.000 0.896 34 L HN 0.218 nan 8.230 nan 0.000 0.433 35 V N -0.580 119.321 119.914 -0.023 0.000 2.261 35 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 35 V C 2.434 178.533 176.094 0.010 0.000 1.047 35 V CA 1.648 63.961 62.300 0.021 0.000 1.015 35 V CB -0.457 31.372 31.823 0.011 0.000 0.642 35 V HN 0.457 nan 8.190 nan 0.000 0.446 36 E N -0.169 120.027 120.200 -0.007 0.000 2.058 36 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 36 E C 2.253 178.851 176.600 -0.004 0.000 0.997 36 E CA 1.537 57.938 56.400 0.002 0.000 0.801 36 E CB -0.179 29.529 29.700 0.014 0.000 0.746 36 E HN 0.406 nan 8.360 nan 0.000 0.450 37 I N 0.931 121.496 120.570 -0.009 0.000 2.163 37 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 37 I C 2.446 178.526 176.117 -0.062 0.000 1.085 37 I CA 1.160 62.452 61.300 -0.013 0.000 1.347 37 I CB -1.278 36.716 38.000 -0.010 0.000 1.044 37 I HN 0.288 nan 8.210 nan 0.000 0.408 38 C N 0.342 119.585 119.300 -0.096 0.000 2.446 38 C HA -0.082 4.378 4.460 -0.001 0.000 0.279 38 C C 2.898 177.739 174.990 -0.249 0.000 1.366 38 C CA 1.015 59.885 59.018 -0.246 0.000 1.763 38 C CB -1.104 26.481 27.740 -0.258 0.000 1.929 38 C HN 0.527 nan 8.230 nan 0.000 0.509 39 T N 0.419 114.924 114.554 -0.081 0.000 2.867 39 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 39 T C 1.717 176.383 174.700 -0.057 0.000 1.057 39 T CA 1.455 63.536 62.100 -0.031 0.000 1.136 39 T CB -0.152 68.723 68.868 0.010 0.000 0.874 39 T HN 0.486 nan 8.240 nan 0.000 0.466 40 E N 0.781 120.943 120.200 -0.062 0.000 2.076 40 E HA 0.053 4.403 4.350 -0.001 0.000 0.190 40 E C 2.122 178.666 176.600 -0.094 0.000 0.979 40 E CA 0.647 57.016 56.400 -0.052 0.000 0.807 40 E CB -0.253 29.434 29.700 -0.022 0.000 0.761 40 E HN 0.193 nan 8.360 nan 0.000 0.454 41 M N 0.692 120.203 119.600 -0.149 0.000 2.144 41 M HA -0.193 4.287 4.480 -0.001 0.000 0.260 41 M C 2.069 178.217 176.300 -0.254 0.000 1.067 41 M CA 1.952 57.110 55.300 -0.237 0.000 1.095 41 M CB -1.121 31.283 32.600 -0.327 0.000 1.365 41 M HN 0.313 nan 8.290 nan 0.000 0.406 42 E N -0.262 119.797 120.200 -0.235 0.000 2.190 42 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 42 E C 2.024 178.571 176.600 -0.089 0.000 0.978 42 E CA 0.659 56.962 56.400 -0.163 0.000 0.839 42 E CB -0.355 29.284 29.700 -0.102 0.000 0.787 42 E HN 0.428 nan 8.360 nan 0.000 0.473 43 K N 0.986 121.342 120.400 -0.073 0.000 2.152 43 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 43 K C 1.200 177.772 176.600 -0.046 0.000 1.048 43 K CA 1.659 57.920 56.287 -0.043 0.000 0.933 43 K CB 0.060 32.541 32.500 -0.032 0.000 0.721 43 K HN 0.245 nan 8.250 nan 0.000 0.447 44 E N -0.957 119.202 120.200 -0.068 0.000 2.463 44 E HA 0.075 4.424 4.350 -0.001 0.000 0.193 44 E C 0.426 176.982 176.600 -0.074 0.000 1.041 44 E CA 0.275 56.639 56.400 -0.061 0.000 0.879 44 E CB 0.576 30.236 29.700 -0.067 0.000 0.997 44 E HN 0.522 nan 8.360 nan 0.000 0.478 45 G N 2.310 111.060 108.800 -0.084 0.000 2.198 45 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.260 45 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.260 45 G C 0.711 175.547 174.900 -0.107 0.000 1.025 45 G CA 0.829 45.883 45.100 -0.077 0.000 0.769 45 G HN 0.279 nan 8.290 nan 0.000 0.507 46 K N -0.742 119.545 120.400 -0.188 0.000 2.334 46 K HA 0.391 4.711 4.320 -0.001 0.000 0.195 46 K C 1.355 177.789 176.600 -0.276 0.000 1.045 46 K CA 1.091 57.223 56.287 -0.259 0.000 1.004 46 K CB 0.454 32.655 32.500 -0.498 0.000 0.837 46 K HN 0.787 nan 8.250 nan 0.000 0.510 47 I N -3.292 117.096 120.570 -0.303 0.000 3.042 47 I HA 0.485 4.655 4.170 -0.001 0.000 0.310 47 I C -1.080 174.957 176.117 -0.133 0.000 1.117 47 I CA -0.911 60.205 61.300 -0.306 0.000 1.003 47 I CB 2.572 40.253 38.000 -0.531 0.000 1.228 47 I HN -0.325 nan 8.210 nan 0.000 0.443 48 S N 1.875 117.567 115.700 -0.013 0.000 2.541 48 S HA 0.446 4.916 4.470 -0.001 0.000 0.280 48 S C -0.817 173.864 174.600 0.134 0.000 1.112 48 S CA -0.866 57.372 58.200 0.062 0.000 0.925 48 S CB 1.931 65.131 63.200 -0.000 0.000 1.067 48 S HN 0.527 nan 8.310 nan 0.000 0.479 49 K N 2.402 122.854 120.400 0.087 0.000 2.382 49 K HA 0.383 4.702 4.320 -0.001 0.000 0.275 49 K C -0.004 176.510 176.600 -0.142 0.000 1.009 49 K CA 0.106 56.299 56.287 -0.157 0.000 0.970 49 K CB 0.217 32.601 32.500 -0.193 0.000 0.934 49 K HN 0.597 nan 8.250 nan 0.000 0.479 50 I N -1.810 118.637 120.570 -0.204 0.000 3.002 50 I HA 0.605 4.775 4.170 -0.001 0.000 0.310 50 I C 0.266 176.287 176.117 -0.160 0.000 1.087 50 I CA -1.087 60.122 61.300 -0.152 0.000 1.017 50 I CB 1.960 39.876 38.000 -0.139 0.000 1.226 50 I HN 0.573 nan 8.210 nan 0.000 0.443 51 G N 1.327 110.053 108.800 -0.124 0.000 2.630 51 G HA2 0.525 4.485 3.960 -0.001 0.000 0.223 51 G HA3 0.525 4.485 3.960 -0.001 0.000 0.223 51 G C -1.893 172.937 174.900 -0.116 0.000 1.434 51 G CA -0.689 44.341 45.100 -0.117 0.000 1.057 51 G HN 0.623 nan 8.290 nan 0.000 0.570 52 P HA 0.076 nan 4.420 nan 0.000 0.252 52 P C 1.180 178.417 177.300 -0.105 0.000 1.218 52 P CA 0.537 63.577 63.100 -0.100 0.000 0.807 52 P CB 0.451 32.099 31.700 -0.086 0.000 1.072 53 E N 1.106 121.247 120.200 -0.099 0.000 2.409 53 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 53 E C 0.202 176.722 176.600 -0.133 0.000 1.024 53 E CA 0.434 56.772 56.400 -0.104 0.000 0.861 53 E CB -0.914 28.735 29.700 -0.084 0.000 0.788 53 E HN 0.214 nan 8.360 nan 0.000 0.521 54 N N 2.477 121.097 118.700 -0.132 0.000 2.437 54 N HA 0.075 4.814 4.740 -0.001 0.000 0.243 54 N C -1.512 173.875 175.510 -0.205 0.000 1.041 54 N CA -1.778 51.183 53.050 -0.148 0.000 0.940 54 N CB 1.461 39.897 38.487 -0.085 0.000 1.133 54 N HN -0.203 nan 8.380 nan 0.000 0.506 55 P HA -0.050 nan 4.420 nan 0.000 0.231 55 P C -0.449 176.657 177.300 -0.323 0.000 1.168 55 P CA 0.657 63.511 63.100 -0.410 0.000 0.779 55 P CB 0.091 31.465 31.700 -0.543 0.000 0.844 56 Y N 0.648 120.935 120.300 -0.021 0.000 2.298 56 Y HA 0.450 5.000 4.550 -0.001 0.000 0.329 56 Y C 0.903 176.816 175.900 0.021 0.000 1.293 56 Y CA -0.435 57.677 58.100 0.021 0.000 1.388 56 Y CB 0.266 38.757 38.460 0.051 0.000 1.309 56 Y HN -0.131 nan 8.280 nan 0.000 0.544 57 N N -0.854 117.988 118.700 0.237 0.000 2.635 57 N HA 0.302 5.042 4.740 -0.001 0.000 0.260 57 N C -1.877 173.727 175.510 0.157 0.000 1.078 57 N CA -0.546 52.596 53.050 0.153 0.000 1.012 57 N CB 1.333 39.869 38.487 0.082 0.000 1.677 57 N HN 0.664 nan 8.380 nan 0.000 0.514 58 T N 0.453 115.097 114.554 0.149 0.000 2.885 58 T HA 0.685 5.035 4.350 -0.001 0.000 0.285 58 T C -2.885 171.817 174.700 0.003 0.000 1.019 58 T CA -1.923 60.234 62.100 0.095 0.000 1.010 58 T CB 1.944 70.852 68.868 0.067 0.000 1.022 58 T HN 0.164 nan 8.240 nan 0.000 0.466 59 P HA 0.400 nan 4.420 nan 0.000 0.276 59 P C -0.788 176.330 177.300 -0.303 0.000 1.230 59 P CA -0.519 62.401 63.100 -0.301 0.000 0.776 59 P CB 0.798 32.283 31.700 -0.358 0.000 0.888 60 V N 5.300 124.997 119.914 -0.362 0.000 2.864 60 V HA 0.891 5.011 4.120 -0.001 0.000 0.314 60 V C -1.077 174.923 176.094 -0.158 0.000 1.073 60 V CA -0.680 61.481 62.300 -0.232 0.000 0.956 60 V CB 0.992 32.693 31.823 -0.203 0.000 1.023 60 V HN 0.618 nan 8.190 nan 0.000 0.435 61 F N 3.022 122.771 119.950 -0.334 0.000 2.858 61 F HA 0.936 5.462 4.527 -0.001 0.000 0.319 61 F C -0.754 174.972 175.800 -0.124 0.000 1.166 61 F CA -0.673 57.181 58.000 -0.243 0.000 0.899 61 F CB 0.972 39.862 39.000 -0.182 0.000 1.332 61 F HN 0.756 nan 8.300 nan 0.000 0.461 62 A N 1.815 124.616 122.820 -0.031 0.000 2.356 62 A HA 0.923 5.242 4.320 -0.001 0.000 0.323 62 A C -0.791 176.952 177.584 0.266 0.000 1.119 62 A CA -0.584 51.430 52.037 -0.039 0.000 0.790 62 A CB 1.421 20.263 19.000 -0.264 0.000 1.273 62 A HN 1.265 nan 8.150 nan 0.000 0.452 63 I N -2.089 118.719 120.570 0.398 0.000 3.467 63 I HA 0.659 4.829 4.170 -0.001 0.000 0.314 63 I C -1.491 174.765 176.117 0.232 0.000 1.177 63 I CA -1.083 60.487 61.300 0.451 0.000 0.943 63 I CB 1.952 40.109 38.000 0.261 0.000 1.338 63 I HN 0.495 nan 8.210 nan 0.000 0.482 64 K N 2.143 122.509 120.400 -0.057 0.000 2.323 64 K HA 0.447 4.767 4.320 -0.001 0.000 0.259 64 K C -0.660 175.883 176.600 -0.095 0.000 0.947 64 K CA -0.788 55.389 56.287 -0.184 0.000 0.819 64 K CB 2.210 34.487 32.500 -0.372 0.000 1.109 64 K HN 0.526 nan 8.250 nan 0.000 0.429 65 K N 1.789 122.148 120.400 -0.069 0.000 2.455 65 K HA -0.034 4.285 4.320 -0.001 0.000 0.269 65 K C 0.104 176.634 176.600 -0.118 0.000 0.972 65 K CA 0.334 56.581 56.287 -0.066 0.000 0.938 65 K CB 0.312 32.823 32.500 0.018 0.000 0.931 65 K HN 0.327 nan 8.250 nan 0.000 0.507 66 K N 2.258 122.535 120.400 -0.205 0.000 2.405 66 K HA -0.183 4.137 4.320 -0.001 0.000 0.273 66 K C -0.074 176.464 176.600 -0.103 0.000 1.116 66 K CA 0.947 57.109 56.287 -0.208 0.000 1.155 66 K CB -0.155 32.127 32.500 -0.364 0.000 0.858 66 K HN 0.697 nan 8.250 nan 0.000 0.477 67 D N 0.798 121.158 120.400 -0.066 0.000 3.091 67 D HA -0.159 4.481 4.640 -0.001 0.000 0.216 67 D C -0.721 175.558 176.300 -0.035 0.000 1.129 67 D CA 1.177 55.167 54.000 -0.016 0.000 0.913 67 D CB -0.772 40.059 40.800 0.052 0.000 1.101 67 D HN 0.387 nan 8.370 nan 0.000 0.426 68 S N -1.816 113.838 115.700 -0.077 0.000 2.638 68 S HA 0.639 5.109 4.470 -0.001 0.000 0.298 68 S C 0.778 175.294 174.600 -0.141 0.000 1.111 68 S CA 0.289 58.434 58.200 -0.091 0.000 1.027 68 S CB 1.891 65.037 63.200 -0.090 0.000 1.064 68 S HN 0.203 nan 8.310 nan 0.000 0.525 69 T N 1.365 115.842 114.554 -0.128 0.000 3.054 69 T HA 0.303 4.653 4.350 -0.001 0.000 0.255 69 T C 0.133 174.708 174.700 -0.208 0.000 1.035 69 T CA 0.020 62.022 62.100 -0.165 0.000 0.941 69 T CB -0.305 68.513 68.868 -0.083 0.000 1.026 69 T HN 0.512 nan 8.240 nan 0.000 0.533 70 K N 0.979 121.277 120.400 -0.170 0.000 2.240 70 K HA 0.305 4.625 4.320 -0.001 0.000 0.271 70 K C -1.010 175.523 176.600 -0.112 0.000 1.018 70 K CA -0.872 55.355 56.287 -0.100 0.000 0.874 70 K CB 0.681 33.166 32.500 -0.026 0.000 1.098 70 K HN 0.260 nan 8.250 nan 0.000 0.458 71 W N 3.359 124.658 121.300 -0.003 0.000 2.193 71 W HA 0.074 4.733 4.660 -0.001 0.000 0.338 71 W C 0.689 177.193 176.519 -0.025 0.000 1.310 71 W CA -0.159 57.178 57.345 -0.012 0.000 1.243 71 W CB 0.519 29.973 29.460 -0.010 0.000 1.165 71 W HN 0.365 nan 8.180 nan 0.000 0.566 72 R N 4.007 124.675 120.500 0.280 0.000 2.502 72 R HA 0.188 4.527 4.340 -0.001 0.000 0.300 72 R C -0.434 175.890 176.300 0.040 0.000 0.984 72 R CA -0.911 55.258 56.100 0.114 0.000 0.882 72 R CB 0.948 31.278 30.300 0.049 0.000 1.180 72 R HN 0.470 nan 8.270 nan 0.000 0.444 73 K N 4.607 125.002 120.400 -0.009 0.000 2.451 73 K HA 0.045 4.365 4.320 -0.001 0.000 0.280 73 K C -1.246 175.247 176.600 -0.178 0.000 1.020 73 K CA -0.072 56.147 56.287 -0.113 0.000 1.008 73 K CB 0.557 32.997 32.500 -0.100 0.000 0.917 73 K HN 0.408 nan 8.250 nan 0.000 0.478 74 L N 5.371 126.378 121.223 -0.360 0.000 2.406 74 L HA 0.331 4.671 4.340 -0.001 0.000 0.272 74 L C -1.552 175.066 176.870 -0.419 0.000 0.980 74 L CA -0.588 54.003 54.840 -0.414 0.000 0.831 74 L CB 1.988 43.657 42.059 -0.651 0.000 1.253 74 L HN 0.399 nan 8.230 nan 0.000 0.406 75 V N 3.977 123.726 119.914 -0.275 0.000 2.370 75 V HA 0.284 4.403 4.120 -0.001 0.000 0.279 75 V C -0.320 175.630 176.094 -0.242 0.000 1.029 75 V CA -0.556 61.509 62.300 -0.391 0.000 0.870 75 V CB 1.396 32.758 31.823 -0.768 0.000 0.984 75 V HN 0.732 nan 8.190 nan 0.000 0.451 76 D N 4.300 124.688 120.400 -0.020 0.000 2.455 76 D HA 0.117 4.756 4.640 -0.001 0.000 0.234 76 D C 0.324 176.672 176.300 0.079 0.000 1.224 76 D CA 0.112 54.227 54.000 0.191 0.000 0.999 76 D CB -0.082 40.979 40.800 0.436 0.000 1.072 76 D HN 0.483 nan 8.370 nan 0.000 0.514 77 F N 2.078 122.147 119.950 0.199 0.000 2.663 77 F HA 0.211 4.738 4.527 -0.000 0.000 0.299 77 F C 2.056 177.958 175.800 0.170 0.000 1.143 77 F CA -0.561 57.553 58.000 0.189 0.000 1.387 77 F CB 0.311 39.443 39.000 0.220 0.000 1.019 77 F HN 0.179 nan 8.300 nan 0.000 0.523 78 R N 0.263 120.929 120.500 0.276 0.000 2.083 78 R HA -0.162 4.178 4.340 -0.001 0.000 0.237 78 R C 2.010 178.401 176.300 0.151 0.000 1.137 78 R CA 1.375 57.572 56.100 0.161 0.000 0.951 78 R CB -0.173 30.144 30.300 0.029 0.000 0.851 78 R HN 0.265 nan 8.270 nan 0.000 0.434 79 E N 0.695 120.993 120.200 0.164 0.000 2.047 79 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 79 E C 2.021 178.719 176.600 0.163 0.000 0.987 79 E CA 0.789 57.272 56.400 0.138 0.000 0.799 79 E CB -0.280 29.502 29.700 0.137 0.000 0.752 79 E HN 0.106 nan 8.360 nan 0.000 0.449 80 L N 2.095 123.466 121.223 0.247 0.000 2.013 80 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 80 L C 1.569 178.599 176.870 0.267 0.000 1.073 80 L CA 1.890 56.877 54.840 0.246 0.000 0.753 80 L CB -0.784 41.477 42.059 0.337 0.000 0.890 80 L HN 0.120 nan 8.230 nan 0.000 0.432 81 N N -0.932 117.938 118.700 0.283 0.000 2.120 81 N HA -0.242 4.498 4.740 -0.001 0.000 0.188 81 N C 1.817 177.402 175.510 0.126 0.000 1.024 81 N CA 1.234 54.412 53.050 0.213 0.000 0.852 81 N CB -0.196 38.387 38.487 0.160 0.000 1.003 81 N HN 0.351 nan 8.380 nan 0.000 0.424 82 K N 1.355 121.815 120.400 0.101 0.000 2.097 82 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 82 K C 1.662 178.287 176.600 0.041 0.000 1.049 82 K CA 1.142 57.461 56.287 0.053 0.000 0.933 82 K CB 0.138 32.663 32.500 0.042 0.000 0.717 82 K HN 0.130 nan 8.250 nan 0.000 0.442 83 R N -0.255 120.279 120.500 0.056 0.000 2.297 83 R HA 0.055 4.395 4.340 -0.001 0.000 0.197 83 R C 0.110 176.426 176.300 0.027 0.000 0.943 83 R CA 0.308 56.420 56.100 0.020 0.000 1.038 83 R CB 0.424 30.718 30.300 -0.010 0.000 0.957 83 R HN 0.008 nan 8.270 nan 0.000 0.484 84 T N 2.432 117.043 114.554 0.095 0.000 2.856 84 T HA 0.056 4.405 4.350 -0.001 0.000 0.292 84 T C -0.161 174.487 174.700 -0.087 0.000 0.980 84 T CA -0.583 61.584 62.100 0.111 0.000 1.091 84 T CB 1.288 70.361 68.868 0.342 0.000 0.936 84 T HN 0.245 nan 8.240 nan 0.000 0.503 85 Q N 2.019 121.686 119.800 -0.223 0.000 2.310 85 Q HA -0.017 4.322 4.340 -0.001 0.000 0.315 85 Q C -1.045 174.638 176.000 -0.528 0.000 1.081 85 Q CA -0.054 55.541 55.803 -0.346 0.000 0.981 85 Q CB 0.155 28.659 28.738 -0.390 0.000 1.184 85 Q HN 0.370 nan 8.270 nan 0.000 0.389 86 D N 3.387 123.632 120.400 -0.257 0.000 2.359 86 D HA 0.140 4.779 4.640 -0.001 0.000 0.250 86 D C -0.778 175.454 176.300 -0.114 0.000 1.264 86 D CA -0.068 53.848 54.000 -0.139 0.000 0.911 86 D CB -0.073 40.709 40.800 -0.030 0.000 1.056 86 D HN 0.343 nan 8.370 nan 0.000 0.499 87 F N 1.436 121.340 119.950 -0.077 0.000 2.590 87 F HA 0.021 4.547 4.527 -0.001 0.000 0.389 87 F C 1.447 177.182 175.800 -0.108 0.000 1.049 87 F CA -0.685 57.212 58.000 -0.171 0.000 1.199 87 F CB 0.219 38.993 39.000 -0.377 0.000 1.058 87 F HN 0.530 nan 8.300 nan 0.000 0.556 88 W N 1.552 122.899 121.300 0.080 0.000 3.077 88 W HA 0.177 4.837 4.660 -0.001 0.000 0.245 88 W C 0.054 176.603 176.519 0.051 0.000 1.316 88 W CA -0.322 57.049 57.345 0.043 0.000 1.537 88 W CB -0.609 28.859 29.460 0.014 0.000 1.131 88 W HN 0.253 nan 8.180 nan 0.000 0.695 89 E N 2.139 122.028 120.200 -0.518 0.000 1.833 89 E HA 0.079 4.429 4.350 -0.001 0.000 0.258 89 E C 0.763 177.260 176.600 -0.172 0.000 1.257 89 E CA 0.283 56.428 56.400 -0.424 0.000 1.003 89 E CB -0.138 29.276 29.700 -0.477 0.000 1.068 89 E HN 0.236 nan 8.360 nan 0.000 0.422 90 V N 2.636 122.511 119.914 -0.065 0.000 6.016 90 V HA -0.313 3.807 4.120 -0.001 0.000 0.265 90 V C 1.454 177.554 176.094 0.009 0.000 0.621 90 V CA 1.548 63.842 62.300 -0.010 0.000 0.592 90 V CB -1.798 30.007 31.823 -0.030 0.000 0.298 90 V HN 0.692 nan 8.190 nan 0.000 0.615 91 Q N 1.246 121.072 119.800 0.042 0.000 2.178 91 Q HA 0.039 4.379 4.340 -0.001 0.000 0.195 91 Q C 2.151 178.202 176.000 0.085 0.000 0.960 91 Q CA 1.205 57.045 55.803 0.062 0.000 0.843 91 Q CB 0.147 28.933 28.738 0.079 0.000 0.927 91 Q HN 0.943 nan 8.270 nan 0.000 0.487 92 L N -1.254 120.020 121.223 0.085 0.000 2.291 92 L HA 0.348 4.688 4.340 -0.001 0.000 0.214 92 L C 1.177 178.099 176.870 0.087 0.000 1.120 92 L CA 0.454 55.345 54.840 0.085 0.000 0.799 92 L CB -0.969 41.134 42.059 0.073 0.000 0.925 92 L HN 0.042 nan 8.230 nan 0.000 0.446 93 G N 0.517 109.363 108.800 0.077 0.000 2.664 93 G HA2 0.304 4.264 3.960 -0.001 0.000 0.242 93 G HA3 0.304 4.264 3.960 -0.001 0.000 0.242 93 G C 0.465 175.416 174.900 0.086 0.000 1.225 93 G CA -0.200 44.941 45.100 0.068 0.000 0.849 93 G HN 0.410 nan 8.290 nan 0.000 0.581 94 I N -0.894 119.724 120.570 0.079 0.000 6.833 94 I HA -0.162 4.007 4.170 -0.001 0.000 0.126 94 I C -1.996 174.206 176.117 0.142 0.000 1.810 94 I CA -0.514 60.847 61.300 0.101 0.000 2.119 94 I CB -1.560 36.506 38.000 0.109 0.000 3.512 94 I HN 0.299 nan 8.210 nan 0.000 0.194 95 P HA -0.067 nan 4.420 nan 0.000 0.258 95 P C 0.357 177.738 177.300 0.136 0.000 1.172 95 P CA 0.351 63.531 63.100 0.134 0.000 0.762 95 P CB 0.241 32.000 31.700 0.097 0.000 0.764 96 H N 5.593 124.703 119.070 0.066 0.000 3.209 96 H HA -0.062 4.494 4.556 -0.001 0.000 0.297 96 H C -1.557 173.721 175.328 -0.082 0.000 0.936 96 H CA -0.632 55.378 56.048 -0.063 0.000 1.392 96 H CB -0.401 29.284 29.762 -0.128 0.000 1.349 96 H HN 0.309 nan 8.280 nan 0.000 0.568 97 P HA 0.006 nan 4.420 nan 0.000 0.257 97 P C 0.033 177.119 177.300 -0.356 0.000 1.359 97 P CA 0.543 63.413 63.100 -0.384 0.000 1.239 97 P CB -0.005 31.489 31.700 -0.343 0.000 1.549 98 A N 3.367 126.092 122.820 -0.159 0.000 2.186 98 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 98 A C 2.125 179.648 177.584 -0.102 0.000 1.159 98 A CA 1.819 53.803 52.037 -0.088 0.000 0.680 98 A CB -0.861 18.127 19.000 -0.021 0.000 0.787 98 A HN 0.511 nan 8.150 nan 0.000 0.467 99 G N -1.170 107.563 108.800 -0.112 0.000 2.796 99 G HA2 0.169 4.128 3.960 -0.001 0.000 0.210 99 G HA3 0.169 4.128 3.960 -0.001 0.000 0.210 99 G C 1.237 176.072 174.900 -0.107 0.000 1.146 99 G CA 0.583 45.630 45.100 -0.090 0.000 0.779 99 G HN 0.409 nan 8.290 nan 0.000 0.535 100 L N 1.832 122.966 121.223 -0.150 0.000 2.043 100 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 100 L C 2.774 179.562 176.870 -0.137 0.000 1.075 100 L CA 2.490 57.252 54.840 -0.131 0.000 0.752 100 L CB -0.270 41.673 42.059 -0.193 0.000 0.891 100 L HN 0.404 nan 8.230 nan 0.000 0.432 101 K N -1.250 119.054 120.400 -0.160 0.000 2.486 101 K HA -0.100 4.220 4.320 -0.001 0.000 0.194 101 K C 1.570 178.034 176.600 -0.226 0.000 1.033 101 K CA 1.051 57.211 56.287 -0.210 0.000 1.004 101 K CB -0.219 32.188 32.500 -0.155 0.000 0.798 101 K HN 0.293 nan 8.250 nan 0.000 0.495 102 K N 0.716 121.023 120.400 -0.154 0.000 2.404 102 K HA 0.109 4.429 4.320 -0.001 0.000 0.194 102 K C -0.070 176.462 176.600 -0.113 0.000 1.023 102 K CA 0.028 56.241 56.287 -0.123 0.000 1.094 102 K CB 0.385 32.836 32.500 -0.081 0.000 0.841 102 K HN 0.013 nan 8.250 nan 0.000 0.523 103 K N 1.240 121.567 120.400 -0.121 0.000 2.098 103 K HA 0.066 4.386 4.320 -0.001 0.000 0.257 103 K C 0.832 177.369 176.600 -0.104 0.000 0.999 103 K CA -0.028 56.210 56.287 -0.082 0.000 0.924 103 K CB 1.268 33.742 32.500 -0.043 0.000 1.028 103 K HN -0.112 nan 8.250 nan 0.000 0.466 104 K N 0.497 120.865 120.400 -0.054 0.000 2.057 104 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 104 K C -0.021 176.588 176.600 0.014 0.000 1.050 104 K CA 1.134 57.405 56.287 -0.027 0.000 0.935 104 K CB 0.243 32.737 32.500 -0.010 0.000 0.715 104 K HN 0.380 nan 8.250 nan 0.000 0.439 105 S N -0.241 115.400 115.700 -0.098 0.000 2.548 105 S HA 0.504 4.974 4.470 -0.001 0.000 0.286 105 S C -1.511 172.932 174.600 -0.261 0.000 1.098 105 S CA -0.868 57.150 58.200 -0.303 0.000 0.930 105 S CB 2.553 65.353 63.200 -0.666 0.000 1.070 105 S HN 0.012 nan 8.310 nan 0.000 0.480 106 V N 2.810 122.566 119.914 -0.263 0.000 2.532 106 V HA 0.404 4.524 4.120 -0.001 0.000 0.294 106 V C -0.304 175.786 176.094 -0.008 0.000 1.036 106 V CA -0.592 61.693 62.300 -0.026 0.000 0.876 106 V CB 1.836 33.663 31.823 0.007 0.000 1.012 106 V HN 0.916 nan 8.190 nan 0.000 0.432 107 T N 4.048 118.673 114.554 0.118 0.000 2.909 107 T HA 0.594 4.943 4.350 -0.001 0.000 0.286 107 T C -0.221 174.394 174.700 -0.142 0.000 1.002 107 T CA -0.386 61.717 62.100 0.005 0.000 1.074 107 T CB 1.872 70.769 68.868 0.049 0.000 0.984 107 T HN 0.330 nan 8.240 nan 0.000 0.495 108 V N 4.050 123.793 119.914 -0.285 0.000 2.350 108 V HA 0.408 4.527 4.120 -0.001 0.000 0.285 108 V C -0.320 175.420 176.094 -0.590 0.000 1.014 108 V CA -0.696 61.266 62.300 -0.564 0.000 0.831 108 V CB 0.966 32.370 31.823 -0.699 0.000 1.000 108 V HN 0.681 nan 8.190 nan 0.000 0.433 109 L N 3.546 124.508 121.223 -0.436 0.000 2.307 109 L HA 0.521 4.860 4.340 -0.001 0.000 0.284 109 L C -0.093 176.573 176.870 -0.340 0.000 1.023 109 L CA -0.600 54.024 54.840 -0.360 0.000 0.810 109 L CB 1.821 43.738 42.059 -0.238 0.000 1.231 109 L HN 0.550 nan 8.230 nan 0.000 0.423 110 D N 2.330 122.532 120.400 -0.329 0.000 2.402 110 D HA 0.130 4.770 4.640 -0.001 0.000 0.235 110 D C 0.696 176.849 176.300 -0.245 0.000 1.226 110 D CA -0.294 53.546 54.000 -0.267 0.000 0.918 110 D CB 1.189 41.850 40.800 -0.232 0.000 1.043 110 D HN 0.281 nan 8.370 nan 0.000 0.506 111 V N 1.795 121.549 119.914 -0.266 0.000 3.647 111 V HA 0.319 4.438 4.120 -0.001 0.000 0.279 111 V C 2.006 177.786 176.094 -0.524 0.000 1.314 111 V CA 0.433 62.536 62.300 -0.329 0.000 1.125 111 V CB 0.000 31.651 31.823 -0.286 0.000 0.907 111 V HN 0.442 nan 8.190 nan 0.000 0.434 112 G N 1.176 109.684 108.800 -0.486 0.000 2.568 112 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.220 112 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.220 112 G C 1.081 175.578 174.900 -0.671 0.000 1.104 112 G CA 1.243 45.975 45.100 -0.614 0.000 0.738 112 G HN 0.657 nan 8.290 nan 0.000 0.574 113 D N 0.432 120.507 120.400 -0.541 0.000 2.219 113 D HA 0.091 4.731 4.640 -0.001 0.000 0.205 113 D C 2.617 178.658 176.300 -0.432 0.000 0.970 113 D CA 1.167 54.869 54.000 -0.497 0.000 0.851 113 D CB -0.257 40.368 40.800 -0.291 0.000 0.943 113 D HN 0.217 nan 8.370 nan 0.000 0.488 114 A N -0.330 122.167 122.820 -0.540 0.000 1.940 114 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 114 A C 2.045 179.332 177.584 -0.496 0.000 1.176 114 A CA 1.399 53.115 52.037 -0.535 0.000 0.631 114 A CB -1.410 17.086 19.000 -0.839 0.000 0.814 114 A HN 0.554 nan 8.150 nan 0.000 0.446 115 Y N -1.394 118.592 120.300 -0.523 0.000 2.241 115 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 115 Y C 1.854 177.816 175.900 0.105 0.000 1.166 115 Y CA 0.635 58.560 58.100 -0.292 0.000 1.203 115 Y CB -0.467 37.858 38.460 -0.226 0.000 0.977 115 Y HN 0.352 nan 8.280 nan 0.000 0.529 116 F N 0.029 120.029 119.950 0.084 0.000 2.788 116 F HA -0.143 4.384 4.527 -0.001 0.000 0.300 116 F C 1.975 177.828 175.800 0.088 0.000 1.229 116 F CA 0.256 58.315 58.000 0.098 0.000 1.446 116 F CB -0.062 38.982 39.000 0.074 0.000 1.118 116 F HN 0.190 nan 8.300 nan 0.000 0.579 117 S N -1.739 114.124 115.700 0.273 0.000 2.665 117 S HA 0.099 4.569 4.470 -0.001 0.000 0.240 117 S C 0.373 175.095 174.600 0.204 0.000 1.081 117 S CA -0.171 58.155 58.200 0.210 0.000 0.887 117 S CB -0.301 63.027 63.200 0.213 0.000 0.805 117 S HN -0.105 nan 8.310 nan 0.000 0.486 118 V N 4.788 124.847 119.914 0.243 0.000 2.488 118 V HA 0.392 4.512 4.120 -0.001 0.000 0.277 118 V C -2.493 173.702 176.094 0.169 0.000 1.046 118 V CA -1.704 60.725 62.300 0.215 0.000 0.986 118 V CB 0.641 32.628 31.823 0.272 0.000 0.989 118 V HN 0.287 nan 8.190 nan 0.000 0.475 119 P HA 0.209 nan 4.420 nan 0.000 0.272 119 P C -0.456 176.910 177.300 0.110 0.000 1.223 119 P CA -0.320 62.844 63.100 0.108 0.000 0.784 119 P CB 0.684 32.435 31.700 0.085 0.000 0.923 120 L N 2.346 123.631 121.223 0.105 0.000 2.325 120 L HA 0.264 4.604 4.340 -0.001 0.000 0.279 120 L C 0.533 177.463 176.870 0.101 0.000 1.054 120 L CA -0.725 54.173 54.840 0.098 0.000 0.804 120 L CB 0.909 43.017 42.059 0.080 0.000 1.200 120 L HN 0.376 nan 8.230 nan 0.000 0.436 121 D N 3.281 123.750 120.400 0.115 0.000 2.520 121 D HA -0.116 4.523 4.640 -0.001 0.000 0.243 121 D C 0.944 177.325 176.300 0.136 0.000 1.160 121 D CA 0.548 54.626 54.000 0.130 0.000 0.877 121 D CB 0.964 41.861 40.800 0.161 0.000 1.150 121 D HN 0.588 nan 8.370 nan 0.000 0.494 122 E N 2.304 122.561 120.200 0.095 0.000 2.171 122 E HA -0.205 4.145 4.350 -0.001 0.000 0.197 122 E C 0.939 177.575 176.600 0.060 0.000 0.997 122 E CA 1.141 57.581 56.400 0.066 0.000 0.810 122 E CB 0.265 29.993 29.700 0.046 0.000 0.738 122 E HN 0.512 nan 8.360 nan 0.000 0.467 123 D N -0.683 119.776 120.400 0.098 0.000 2.277 123 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 123 D C 1.286 177.649 176.300 0.106 0.000 0.962 123 D CA 0.519 54.572 54.000 0.088 0.000 0.865 123 D CB -0.036 40.839 40.800 0.124 0.000 0.939 123 D HN 0.135 nan 8.370 nan 0.000 0.510 124 F N 1.664 121.638 119.950 0.041 0.000 2.473 124 F HA 0.088 4.615 4.527 -0.001 0.000 0.294 124 F C 2.078 177.861 175.800 -0.028 0.000 1.103 124 F CA 0.386 58.446 58.000 0.099 0.000 1.442 124 F CB 0.189 39.220 39.000 0.052 0.000 1.097 124 F HN -0.245 nan 8.300 nan 0.000 0.547 125 R N 0.975 121.475 120.500 0.000 0.000 2.119 125 R HA -0.260 4.080 4.340 -0.001 0.000 0.246 125 R C 2.154 178.351 176.300 -0.172 0.000 1.146 125 R CA 2.153 58.220 56.100 -0.055 0.000 0.962 125 R CB -0.752 29.549 30.300 0.002 0.000 0.863 125 R HN 0.394 nan 8.270 nan 0.000 0.442 126 K N -0.020 120.187 120.400 -0.321 0.000 2.281 126 K HA -0.183 4.137 4.320 -0.001 0.000 0.203 126 K C 1.194 177.569 176.600 -0.375 0.000 1.046 126 K CA 1.676 57.768 56.287 -0.326 0.000 0.938 126 K CB -0.322 31.969 32.500 -0.348 0.000 0.737 126 K HN 0.345 nan 8.250 nan 0.000 0.458 127 Y N 2.114 122.143 120.300 -0.450 0.000 2.546 127 Y HA -0.016 4.533 4.550 -0.001 0.000 0.287 127 Y C 1.709 177.464 175.900 -0.241 0.000 1.158 127 Y CA 0.717 58.467 58.100 -0.583 0.000 1.307 127 Y CB 0.238 38.095 38.460 -1.005 0.000 1.036 127 Y HN 0.255 nan 8.280 nan 0.000 0.532 128 T N -2.397 112.173 114.554 0.027 0.000 3.223 128 T HA 0.531 4.881 4.350 -0.001 0.000 0.259 128 T C 0.545 175.509 174.700 0.440 0.000 1.015 128 T CA -0.318 61.968 62.100 0.309 0.000 0.908 128 T CB -0.343 68.662 68.868 0.228 0.000 1.054 128 T HN 0.171 nan 8.240 nan 0.000 0.567 129 A N 1.989 124.951 122.820 0.237 0.000 2.450 129 A HA 0.619 4.939 4.320 -0.001 0.000 0.255 129 A C -0.172 177.499 177.584 0.145 0.000 1.096 129 A CA -0.696 51.408 52.037 0.110 0.000 0.778 129 A CB -0.362 18.658 19.000 0.034 0.000 1.031 129 A HN 0.732 nan 8.150 nan 0.000 0.494 130 F N -0.214 119.801 119.950 0.108 0.000 2.603 130 F HA 0.827 5.353 4.527 -0.001 0.000 0.317 130 F C -0.308 175.505 175.800 0.020 0.000 1.066 130 F CA -0.882 57.142 58.000 0.041 0.000 0.941 130 F CB 1.450 40.464 39.000 0.023 0.000 1.291 130 F HN 0.293 nan 8.300 nan 0.000 0.472 131 T N 3.188 117.782 114.554 0.066 0.000 2.824 131 T HA 0.567 4.917 4.350 -0.001 0.000 0.282 131 T C -0.403 174.339 174.700 0.071 0.000 0.993 131 T CA -0.406 61.680 62.100 -0.023 0.000 0.967 131 T CB 1.357 70.188 68.868 -0.062 0.000 0.960 131 T HN 0.562 nan 8.240 nan 0.000 0.441 132 I N 6.084 126.693 120.570 0.064 0.000 2.325 132 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 132 I C -1.756 174.352 176.117 -0.015 0.000 1.019 132 I CA -2.296 59.039 61.300 0.059 0.000 1.302 132 I CB 1.331 39.397 38.000 0.110 0.000 1.401 132 I HN 0.338 nan 8.210 nan 0.000 0.485 133 P HA 0.083 nan 4.420 nan 0.000 0.274 133 P C -0.618 176.658 177.300 -0.040 0.000 1.256 133 P CA -0.385 62.689 63.100 -0.044 0.000 0.795 133 P CB 1.189 32.859 31.700 -0.050 0.000 1.038 134 S N 0.278 115.955 115.700 -0.038 0.000 2.503 134 S HA 0.448 4.918 4.470 -0.001 0.000 0.301 134 S C -0.068 174.514 174.600 -0.031 0.000 1.087 134 S CA -0.807 57.372 58.200 -0.035 0.000 1.042 134 S CB 0.168 63.346 63.200 -0.036 0.000 1.043 134 S HN 0.169 nan 8.310 nan 0.000 0.489 135 I N 4.841 125.393 120.570 -0.029 0.000 2.587 135 I HA 0.112 4.282 4.170 -0.001 0.000 0.284 135 I C 1.226 177.330 176.117 -0.021 0.000 1.134 135 I CA 0.727 62.012 61.300 -0.025 0.000 1.410 135 I CB -0.416 37.571 38.000 -0.023 0.000 1.392 135 I HN 0.966 nan 8.210 nan 0.000 0.545 136 N N 5.175 123.863 118.700 -0.019 0.000 2.828 136 N HA -0.299 4.440 4.740 -0.001 0.000 0.248 136 N C 0.213 175.711 175.510 -0.019 0.000 1.044 136 N CA 1.313 54.353 53.050 -0.017 0.000 0.851 136 N CB -1.437 37.042 38.487 -0.014 0.000 1.136 136 N HN 0.865 nan 8.380 nan 0.000 0.572 137 N N -1.067 117.620 118.700 -0.022 0.000 2.754 137 N HA -0.220 4.520 4.740 -0.001 0.000 0.248 137 N C 0.360 175.855 175.510 -0.025 0.000 1.093 137 N CA 0.875 53.910 53.050 -0.024 0.000 0.699 137 N CB -0.700 37.774 38.487 -0.022 0.000 1.016 137 N HN 0.594 nan 8.380 nan 0.000 0.552 138 E N -0.342 119.843 120.200 -0.025 0.000 2.070 138 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 138 E C 1.237 177.820 176.600 -0.028 0.000 1.004 138 E CA 1.937 58.323 56.400 -0.024 0.000 0.805 138 E CB 0.016 29.703 29.700 -0.023 0.000 0.744 138 E HN 0.673 nan 8.360 nan 0.000 0.451 139 T N -1.668 112.865 114.554 -0.034 0.000 2.888 139 T HA 0.495 4.844 4.350 -0.001 0.000 0.288 139 T C -2.749 171.922 174.700 -0.048 0.000 1.063 139 T CA -2.001 60.075 62.100 -0.041 0.000 1.010 139 T CB 1.774 70.616 68.868 -0.044 0.000 1.214 139 T HN -0.282 nan 8.240 nan 0.000 0.533 140 P HA 0.404 nan 4.420 nan 0.000 0.273 140 P C 0.540 177.794 177.300 -0.077 0.000 1.250 140 P CA -0.207 62.854 63.100 -0.066 0.000 0.793 140 P CB -0.077 31.578 31.700 -0.074 0.000 1.011 141 G N 0.443 109.193 108.800 -0.083 0.000 2.699 141 G HA2 0.284 4.244 3.960 -0.001 0.000 0.246 141 G HA3 0.284 4.244 3.960 -0.001 0.000 0.246 141 G C -0.524 174.295 174.900 -0.135 0.000 1.219 141 G CA -0.323 44.722 45.100 -0.091 0.000 0.866 141 G HN 0.365 nan 8.290 nan 0.000 0.572 142 I N 0.914 121.394 120.570 -0.150 0.000 2.312 142 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 142 I C 0.503 176.378 176.117 -0.404 0.000 1.008 142 I CA -0.238 60.901 61.300 -0.268 0.000 1.226 142 I CB 1.057 38.953 38.000 -0.173 0.000 1.371 142 I HN 0.405 nan 8.210 nan 0.000 0.468 143 R N 6.189 126.357 120.500 -0.553 0.000 2.532 143 R HA 0.693 5.032 4.340 -0.001 0.000 0.295 143 R C -1.440 174.361 176.300 -0.830 0.000 0.968 143 R CA -0.683 55.072 56.100 -0.576 0.000 0.916 143 R CB 2.012 32.095 30.300 -0.362 0.000 1.124 143 R HN 0.409 nan 8.270 nan 0.000 0.463 144 Y N 0.040 119.945 120.300 -0.657 0.000 2.597 144 Y HA 0.195 4.745 4.550 -0.001 0.000 0.340 144 Y C -0.344 175.197 175.900 -0.598 0.000 1.097 144 Y CA -1.097 56.627 58.100 -0.628 0.000 1.037 144 Y CB 2.448 40.484 38.460 -0.706 0.000 1.305 144 Y HN 0.512 nan 8.280 nan 0.000 0.463 145 Q N 0.212 119.951 119.800 -0.102 0.000 2.433 145 Q HA 0.563 4.903 4.340 -0.001 0.000 0.279 145 Q C -2.039 173.996 176.000 0.058 0.000 1.105 145 Q CA -1.163 54.649 55.803 0.016 0.000 0.815 145 Q CB 2.324 31.063 28.738 0.001 0.000 1.403 145 Q HN 0.651 nan 8.270 nan 0.000 0.435 146 Y N 1.432 121.811 120.300 0.132 0.000 2.316 146 Y HA 0.196 4.745 4.550 -0.001 0.000 0.331 146 Y C 0.770 176.689 175.900 0.030 0.000 1.083 146 Y CA -0.095 58.065 58.100 0.100 0.000 1.206 146 Y CB 1.099 39.642 38.460 0.139 0.000 1.195 146 Y HN 0.719 nan 8.280 nan 0.000 0.497 147 N N 1.480 120.250 118.700 0.115 0.000 2.353 147 N HA 0.046 4.785 4.740 -0.001 0.000 0.185 147 N C -0.288 175.284 175.510 0.103 0.000 1.098 147 N CA 0.455 53.549 53.050 0.073 0.000 0.872 147 N CB 0.591 39.085 38.487 0.012 0.000 0.970 147 N HN 0.394 nan 8.380 nan 0.000 0.467 148 V N -2.687 117.328 119.914 0.168 0.000 3.158 148 V HA 0.504 4.624 4.120 -0.001 0.000 0.311 148 V C 0.155 176.376 176.094 0.212 0.000 1.181 148 V CA -1.265 61.142 62.300 0.179 0.000 1.054 148 V CB 1.473 33.397 31.823 0.168 0.000 1.085 148 V HN -0.164 nan 8.190 nan 0.000 0.446 149 L N 3.345 124.682 121.223 0.190 0.000 2.540 149 L HA 0.296 4.635 4.340 -0.001 0.000 0.276 149 L C -2.033 174.909 176.870 0.120 0.000 1.212 149 L CA -0.790 54.125 54.840 0.126 0.000 0.893 149 L CB 0.445 42.532 42.059 0.046 0.000 1.138 149 L HN 0.584 nan 8.230 nan 0.000 0.491 150 P HA 0.210 nan 4.420 nan 0.000 0.290 150 P C -1.615 175.660 177.300 -0.042 0.000 1.283 150 P CA -0.916 62.041 63.100 -0.240 0.000 0.869 150 P CB 1.211 32.462 31.700 -0.750 0.000 1.100 151 Q N 0.534 120.388 119.800 0.090 0.000 2.304 151 Q HA 0.456 4.795 4.340 -0.001 0.000 0.260 151 Q C 1.024 177.168 176.000 0.240 0.000 0.965 151 Q CA 0.218 56.122 55.803 0.169 0.000 0.898 151 Q CB 0.221 29.017 28.738 0.096 0.000 1.196 151 Q HN 0.881 nan 8.270 nan 0.000 0.402 152 G N 1.728 110.668 108.800 0.235 0.000 2.213 152 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 152 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 152 G C -0.720 174.383 174.900 0.338 0.000 0.992 152 G CA -0.408 44.897 45.100 0.340 0.000 0.632 152 G HN 0.647 nan 8.290 nan 0.000 0.511 153 W N 3.724 124.958 121.300 -0.109 0.000 2.316 153 W HA 0.591 5.251 4.660 -0.001 0.000 0.311 153 W C 1.578 177.944 176.519 -0.256 0.000 1.217 153 W CA -0.739 56.400 57.345 -0.343 0.000 1.199 153 W CB 0.863 29.934 29.460 -0.649 0.000 1.202 153 W HN 0.242 nan 8.180 nan 0.000 0.528 154 K N 3.017 123.048 120.400 -0.616 0.000 2.280 154 K HA -0.066 4.254 4.320 -0.001 0.000 0.202 154 K C 1.458 177.414 176.600 -1.073 0.000 1.047 154 K CA 1.634 57.541 56.287 -0.634 0.000 0.942 154 K CB -0.349 31.960 32.500 -0.319 0.000 0.739 154 K HN 0.618 nan 8.250 nan 0.000 0.457 155 G N 0.336 107.864 108.800 -2.121 0.000 2.777 155 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.211 155 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.211 155 G C 1.183 175.088 174.900 -1.660 0.000 1.149 155 G CA -0.007 43.667 45.100 -2.377 0.000 0.785 155 G HN 0.278 nan 8.290 nan 0.000 0.536 156 S N 1.422 116.373 115.700 -1.248 0.000 2.368 156 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 156 S C 0.345 174.432 174.600 -0.855 0.000 1.030 156 S CA 1.465 59.085 58.200 -0.968 0.000 0.999 156 S CB -0.449 61.958 63.200 -1.322 0.000 0.844 156 S HN 0.401 nan 8.310 nan 0.000 0.459 157 P HA 0.045 nan 4.420 nan 0.000 0.217 157 P C 1.344 178.479 177.300 -0.274 0.000 1.154 157 P CA 1.287 64.263 63.100 -0.208 0.000 0.841 157 P CB -0.091 31.495 31.700 -0.189 0.000 0.788 158 A N 0.577 123.072 122.820 -0.542 0.000 1.883 158 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 158 A C 2.396 179.697 177.584 -0.472 0.000 1.186 158 A CA 1.718 53.409 52.037 -0.578 0.000 0.624 158 A CB -1.680 16.720 19.000 -1.000 0.000 0.822 158 A HN 0.131 nan 8.150 nan 0.000 0.444 159 I N -2.516 117.746 120.570 -0.513 0.000 2.394 159 I HA -0.169 4.000 4.170 -0.001 0.000 0.251 159 I C 2.148 178.220 176.117 -0.074 0.000 1.136 159 I CA 1.148 62.272 61.300 -0.293 0.000 1.425 159 I CB -0.152 37.701 38.000 -0.245 0.000 1.079 159 I HN 0.390 nan 8.210 nan 0.000 0.425 160 F N 1.069 120.917 119.950 -0.171 0.000 2.743 160 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 160 F C 2.384 178.138 175.800 -0.076 0.000 1.131 160 F CA 0.587 58.556 58.000 -0.050 0.000 1.426 160 F CB -0.148 38.922 39.000 0.117 0.000 1.116 160 F HN 0.002 nan 8.300 nan 0.000 0.583 161 Q N 0.382 120.170 119.800 -0.020 0.000 2.118 161 Q HA -0.309 4.031 4.340 -0.001 0.000 0.211 161 Q C 2.349 178.253 176.000 -0.161 0.000 0.998 161 Q CA 3.068 58.820 55.803 -0.084 0.000 0.872 161 Q CB -0.245 28.422 28.738 -0.118 0.000 0.925 161 Q HN 0.501 nan 8.270 nan 0.000 0.414 162 S N -0.604 114.979 115.700 -0.194 0.000 2.387 162 S HA -0.187 4.283 4.470 -0.001 0.000 0.230 162 S C 1.852 176.284 174.600 -0.280 0.000 1.035 162 S CA 1.513 59.589 58.200 -0.207 0.000 1.014 162 S CB -0.431 62.655 63.200 -0.189 0.000 0.836 162 S HN 0.510 nan 8.310 nan 0.000 0.466 163 S N -0.425 114.992 115.700 -0.472 0.000 2.540 163 S HA 0.365 4.834 4.470 -0.001 0.000 0.218 163 S C 1.371 175.636 174.600 -0.559 0.000 0.977 163 S CA 0.125 57.999 58.200 -0.544 0.000 0.918 163 S CB 0.066 62.864 63.200 -0.672 0.000 0.806 163 S HN 0.351 nan 8.310 nan 0.000 0.496 164 M N 3.934 123.256 119.600 -0.462 0.000 2.216 164 M HA 0.027 4.507 4.480 -0.001 0.000 0.264 164 M C 2.187 178.411 176.300 -0.126 0.000 1.080 164 M CA 2.221 57.413 55.300 -0.180 0.000 1.153 164 M CB -1.447 31.170 32.600 0.028 0.000 1.356 164 M HN 0.420 nan 8.290 nan 0.000 0.432 165 T N -1.817 112.661 114.554 -0.127 0.000 2.788 165 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 165 T C 1.815 176.448 174.700 -0.111 0.000 1.044 165 T CA 1.548 63.594 62.100 -0.090 0.000 1.139 165 T CB -0.631 68.190 68.868 -0.078 0.000 0.867 165 T HN 0.478 nan 8.240 nan 0.000 0.454 166 K N 0.540 120.839 120.400 -0.169 0.000 2.362 166 K HA 0.173 4.492 4.320 -0.001 0.000 0.200 166 K C 1.911 178.359 176.600 -0.254 0.000 1.046 166 K CA 0.935 57.102 56.287 -0.201 0.000 0.952 166 K CB -0.204 32.154 32.500 -0.236 0.000 0.753 166 K HN 0.481 nan 8.250 nan 0.000 0.466 167 I N 0.144 120.580 120.570 -0.224 0.000 3.462 167 I HA -0.089 4.081 4.170 -0.001 0.000 0.290 167 I C 1.516 177.650 176.117 0.028 0.000 1.236 167 I CA 0.425 61.585 61.300 -0.234 0.000 1.418 167 I CB 0.232 38.117 38.000 -0.191 0.000 1.102 167 I HN 0.044 nan 8.210 nan 0.000 0.441 168 L N 0.338 121.566 121.223 0.009 0.000 2.509 168 L HA -0.001 4.339 4.340 -0.001 0.000 0.222 168 L C 2.287 179.202 176.870 0.074 0.000 1.123 168 L CA 0.242 55.123 54.840 0.069 0.000 0.856 168 L CB -0.224 41.852 42.059 0.028 0.000 0.985 168 L HN 0.151 nan 8.230 nan 0.000 0.456 169 E N 1.632 121.840 120.200 0.013 0.000 2.033 169 E HA -0.199 4.151 4.350 -0.001 0.000 0.199 169 E C -0.593 176.012 176.600 0.008 0.000 1.011 169 E CA 1.901 58.299 56.400 -0.003 0.000 0.815 169 E CB -1.006 28.666 29.700 -0.047 0.000 0.755 169 E HN 0.185 nan 8.360 nan 0.000 0.451 170 P HA -0.109 nan 4.420 nan 0.000 0.216 170 P C 1.077 178.341 177.300 -0.061 0.000 1.150 170 P CA 1.150 64.238 63.100 -0.021 0.000 0.837 170 P CB -0.159 31.554 31.700 0.021 0.000 0.786 171 F N 0.831 120.644 119.950 -0.229 0.000 2.128 171 F HA -0.076 4.450 4.527 -0.001 0.000 0.295 171 F C 1.914 177.653 175.800 -0.102 0.000 1.100 171 F CA 1.500 59.377 58.000 -0.205 0.000 1.260 171 F CB -0.343 38.541 39.000 -0.193 0.000 1.009 171 F HN -0.274 nan 8.300 nan 0.000 0.476 172 K N 0.113 120.597 120.400 0.140 0.000 2.211 172 K HA -0.191 4.129 4.320 -0.001 0.000 0.204 172 K C 1.921 178.495 176.600 -0.042 0.000 1.047 172 K CA 1.481 57.804 56.287 0.060 0.000 0.935 172 K CB -0.108 32.438 32.500 0.077 0.000 0.728 172 K HN 0.319 nan 8.250 nan 0.000 0.452 173 K N 0.540 120.902 120.400 -0.064 0.000 2.044 173 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 173 K C 2.254 178.784 176.600 -0.118 0.000 1.045 173 K CA 1.120 57.364 56.287 -0.072 0.000 0.951 173 K CB -0.025 32.444 32.500 -0.052 0.000 0.738 173 K HN -0.010 nan 8.250 nan 0.000 0.443 174 Q N 1.541 121.237 119.800 -0.172 0.000 2.181 174 Q HA -0.112 4.227 4.340 -0.001 0.000 0.205 174 Q C -0.153 175.690 176.000 -0.262 0.000 0.980 174 Q CA 1.449 57.125 55.803 -0.213 0.000 0.862 174 Q CB 0.117 28.698 28.738 -0.262 0.000 0.905 174 Q HN 0.121 nan 8.270 nan 0.000 0.429 175 N N 0.940 119.435 118.700 -0.342 0.000 2.841 175 N HA 0.169 4.908 4.740 -0.001 0.000 0.257 175 N C -2.382 173.035 175.510 -0.154 0.000 1.396 175 N CA -0.978 51.894 53.050 -0.297 0.000 0.823 175 N CB 1.658 39.837 38.487 -0.514 0.000 1.162 175 N HN 0.283 nan 8.380 nan 0.000 0.503 176 P HA -0.043 nan 4.420 nan 0.000 0.226 176 P C 0.216 177.502 177.300 -0.024 0.000 1.153 176 P CA 1.037 64.108 63.100 -0.048 0.000 0.777 176 P CB 0.671 32.344 31.700 -0.043 0.000 0.794 177 D N -0.430 119.954 120.400 -0.026 0.000 2.366 177 D HA 0.138 4.778 4.640 -0.001 0.000 0.205 177 D C 1.059 177.370 176.300 0.019 0.000 1.022 177 D CA 0.066 54.064 54.000 -0.004 0.000 0.868 177 D CB 0.316 41.113 40.800 -0.006 0.000 0.953 177 D HN 0.265 nan 8.370 nan 0.000 0.514 178 I N 1.803 122.391 120.570 0.030 0.000 2.471 178 I HA 0.007 4.177 4.170 -0.001 0.000 0.286 178 I C 0.162 176.335 176.117 0.093 0.000 1.079 178 I CA -0.228 61.122 61.300 0.083 0.000 1.398 178 I CB 1.304 39.391 38.000 0.144 0.000 1.403 178 I HN -0.370 nan 8.210 nan 0.000 0.530 179 V N 8.115 128.082 119.914 0.087 0.000 2.439 179 V HA 0.352 4.472 4.120 -0.001 0.000 0.282 179 V C -0.084 176.075 176.094 0.109 0.000 1.039 179 V CA -0.380 61.966 62.300 0.076 0.000 0.913 179 V CB 1.530 33.376 31.823 0.037 0.000 0.983 179 V HN 0.407 nan 8.190 nan 0.000 0.460 180 I N 5.688 126.327 120.570 0.115 0.000 2.468 180 I HA 0.398 4.568 4.170 -0.001 0.000 0.285 180 I C -0.907 175.315 176.117 0.175 0.000 1.039 180 I CA -0.332 61.048 61.300 0.134 0.000 1.074 180 I CB 1.497 39.550 38.000 0.088 0.000 1.228 180 I HN 0.588 nan 8.210 nan 0.000 0.436 181 Y N 5.774 126.126 120.300 0.086 0.000 2.429 181 Y HA 0.654 5.203 4.550 -0.001 0.000 0.342 181 Y C -0.500 175.513 175.900 0.188 0.000 1.004 181 Y CA -0.570 57.581 58.100 0.086 0.000 1.075 181 Y CB 1.584 40.044 38.460 -0.000 0.000 1.214 181 Y HN 0.637 nan 8.280 nan 0.000 0.455 182 Q N 5.373 124.846 119.800 -0.546 0.000 2.340 182 Q HA 0.372 4.712 4.340 -0.001 0.000 0.268 182 Q C -2.390 173.335 176.000 -0.457 0.000 1.031 182 Q CA -0.878 54.762 55.803 -0.272 0.000 0.804 182 Q CB 1.788 30.434 28.738 -0.152 0.000 1.286 182 Q HN 0.782 nan 8.270 nan 0.000 0.448 183 Y N 6.280 126.512 120.300 -0.113 0.000 2.346 183 Y HA 0.347 4.897 4.550 -0.001 0.000 0.332 183 Y C 0.017 176.003 175.900 0.143 0.000 0.985 183 Y CA -0.477 57.627 58.100 0.007 0.000 1.112 183 Y CB 0.957 39.526 38.460 0.182 0.000 1.170 183 Y HN 0.945 nan 8.280 nan 0.000 0.447 184 M N 1.590 120.935 119.600 -0.424 0.000 7.319 184 M HA -0.386 4.094 4.480 -0.001 0.000 0.329 184 M C 0.487 176.833 176.300 0.077 0.000 0.480 184 M CA 2.195 57.393 55.300 -0.169 0.000 1.311 184 M CB -1.550 31.006 32.600 -0.073 0.000 0.421 184 M HN 0.738 nan 8.290 nan 0.000 0.888 185 D N 1.247 121.739 120.400 0.154 0.000 2.328 185 D HA 0.191 4.830 4.640 -0.001 0.000 0.226 185 D C -0.222 176.066 176.300 -0.019 0.000 1.066 185 D CA 0.393 54.422 54.000 0.048 0.000 0.861 185 D CB -0.157 40.669 40.800 0.044 0.000 0.912 185 D HN 0.349 nan 8.370 nan 0.000 0.521 186 D N 0.535 120.999 120.400 0.107 0.000 2.248 186 D HA 0.314 4.954 4.640 -0.001 0.000 0.246 186 D C -0.000 176.350 176.300 0.084 0.000 1.027 186 D CA -0.456 53.578 54.000 0.056 0.000 0.853 186 D CB 2.412 43.312 40.800 0.167 0.000 1.243 186 D HN -0.048 nan 8.370 nan 0.000 0.462 187 L N 2.359 123.542 121.223 -0.066 0.000 2.287 187 L HA 0.264 4.604 4.340 -0.001 0.000 0.287 187 L C -0.913 175.938 176.870 -0.033 0.000 1.022 187 L CA -0.787 54.051 54.840 -0.004 0.000 0.814 187 L CB 0.727 42.736 42.059 -0.084 0.000 1.217 187 L HN 0.279 nan 8.230 nan 0.000 0.420 188 Y N 3.626 123.963 120.300 0.061 0.000 2.518 188 Y HA 0.270 4.820 4.550 -0.001 0.000 0.344 188 Y C 0.052 175.997 175.900 0.075 0.000 0.982 188 Y CA -0.507 57.654 58.100 0.102 0.000 1.234 188 Y CB 1.104 39.694 38.460 0.217 0.000 1.114 188 Y HN 0.152 nan 8.280 nan 0.000 0.515 189 V N 3.651 123.630 119.914 0.108 0.000 2.318 189 V HA 0.627 4.746 4.120 -0.001 0.000 0.271 189 V C 0.510 176.697 176.094 0.154 0.000 1.030 189 V CA -0.690 61.663 62.300 0.088 0.000 0.844 189 V CB 0.920 32.730 31.823 -0.022 0.000 1.015 189 V HN 0.845 nan 8.190 nan 0.000 0.460 190 G N 3.226 112.127 108.800 0.168 0.000 2.452 190 G HA2 0.730 4.689 3.960 -0.001 0.000 0.324 190 G HA3 0.730 4.689 3.960 -0.001 0.000 0.324 190 G C -0.367 174.647 174.900 0.190 0.000 1.214 190 G CA -0.170 45.049 45.100 0.199 0.000 0.947 190 G HN 0.835 nan 8.290 nan 0.000 0.478 191 S N -0.111 115.748 115.700 0.264 0.000 2.732 191 S HA 0.597 5.066 4.470 -0.001 0.000 0.293 191 S C -0.812 173.866 174.600 0.131 0.000 1.159 191 S CA -0.788 57.535 58.200 0.205 0.000 0.847 191 S CB 2.487 65.855 63.200 0.280 0.000 1.169 191 S HN 0.283 nan 8.310 nan 0.000 0.501 192 D N 0.450 120.905 120.400 0.093 0.000 2.501 192 D HA 0.369 5.009 4.640 -0.001 0.000 0.224 192 D C -0.055 176.281 176.300 0.061 0.000 1.202 192 D CA -0.043 53.988 54.000 0.050 0.000 0.829 192 D CB 0.125 40.940 40.800 0.024 0.000 1.023 192 D HN 0.413 nan 8.370 nan 0.000 0.499 193 L N 0.887 122.175 121.223 0.108 0.000 2.453 193 L HA 0.146 4.486 4.340 -0.001 0.000 0.261 193 L C 1.171 178.102 176.870 0.101 0.000 1.179 193 L CA -0.467 54.436 54.840 0.105 0.000 0.813 193 L CB 0.797 42.938 42.059 0.137 0.000 1.110 193 L HN -0.052 nan 8.230 nan 0.000 0.466 194 E N 1.857 122.104 120.200 0.079 0.000 2.442 194 E HA -0.115 4.234 4.350 -0.001 0.000 0.262 194 E C 1.008 177.672 176.600 0.107 0.000 1.004 194 E CA 0.092 56.533 56.400 0.069 0.000 0.928 194 E CB 0.878 30.611 29.700 0.055 0.000 0.937 194 E HN 0.624 nan 8.360 nan 0.000 0.446 195 I N 4.009 124.634 120.570 0.091 0.000 2.462 195 I HA -0.282 3.888 4.170 -0.001 0.000 0.259 195 I C 1.560 177.785 176.117 0.180 0.000 1.156 195 I CA 2.019 63.398 61.300 0.131 0.000 1.417 195 I CB -0.112 37.958 38.000 0.118 0.000 1.088 195 I HN 0.651 nan 8.210 nan 0.000 0.442 196 G N -0.806 108.077 108.800 0.138 0.000 2.441 196 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.212 196 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.212 196 G C 1.447 176.426 174.900 0.130 0.000 1.164 196 G CA 0.152 45.330 45.100 0.129 0.000 0.811 196 G HN 0.425 nan 8.290 nan 0.000 0.535 197 Q N -0.580 119.293 119.800 0.122 0.000 2.119 197 Q HA -0.113 4.227 4.340 -0.001 0.000 0.201 197 Q C 2.158 178.239 176.000 0.136 0.000 0.972 197 Q CA 1.386 57.253 55.803 0.106 0.000 0.847 197 Q CB -0.181 28.609 28.738 0.086 0.000 0.903 197 Q HN 0.735 nan 8.270 nan 0.000 0.433 198 H N 0.904 120.019 119.070 0.075 0.000 2.293 198 H HA -0.017 4.539 4.556 -0.001 0.000 0.300 198 H C 1.917 177.300 175.328 0.092 0.000 1.082 198 H CA 1.618 57.716 56.048 0.082 0.000 1.308 198 H CB 0.234 30.047 29.762 0.085 0.000 1.375 198 H HN 0.008 nan 8.280 nan 0.000 0.495 199 R N -0.610 120.039 120.500 0.248 0.000 2.200 199 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 199 R C 2.052 178.408 176.300 0.094 0.000 1.127 199 R CA 1.574 57.783 56.100 0.180 0.000 0.989 199 R CB -0.192 30.253 30.300 0.241 0.000 0.869 199 R HN 0.396 nan 8.270 nan 0.000 0.459 200 T N 0.783 115.388 114.554 0.084 0.000 2.812 200 T HA -0.027 4.323 4.350 -0.001 0.000 0.264 200 T C 1.633 176.366 174.700 0.056 0.000 1.042 200 T CA 0.767 62.907 62.100 0.067 0.000 1.140 200 T CB 0.068 68.974 68.868 0.064 0.000 0.870 200 T HN 0.036 nan 8.240 nan 0.000 0.445 201 K N 0.981 121.402 120.400 0.036 0.000 2.362 201 K HA 0.119 4.439 4.320 -0.001 0.000 0.200 201 K C 1.973 178.627 176.600 0.091 0.000 1.046 201 K CA 0.465 56.801 56.287 0.081 0.000 0.952 201 K CB -0.258 32.274 32.500 0.053 0.000 0.753 201 K HN 0.333 nan 8.250 nan 0.000 0.466 202 I N 0.370 120.917 120.570 -0.038 0.000 2.339 202 I HA -0.141 4.029 4.170 -0.001 0.000 0.245 202 I C 2.123 178.226 176.117 -0.022 0.000 1.096 202 I CA 0.963 62.216 61.300 -0.078 0.000 1.408 202 I CB -0.764 37.170 38.000 -0.110 0.000 1.092 202 I HN 0.104 nan 8.210 nan 0.000 0.423 203 E N 1.265 121.479 120.200 0.023 0.000 2.268 203 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 203 E C 2.004 178.637 176.600 0.055 0.000 0.995 203 E CA 1.119 57.542 56.400 0.038 0.000 0.836 203 E CB 0.059 29.792 29.700 0.056 0.000 0.763 203 E HN 0.413 nan 8.360 nan 0.000 0.491 204 E N -0.570 119.685 120.200 0.092 0.000 2.046 204 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 204 E C 1.901 178.604 176.600 0.172 0.000 0.982 204 E CA 0.861 57.353 56.400 0.153 0.000 0.800 204 E CB -0.138 29.688 29.700 0.210 0.000 0.756 204 E HN 0.200 nan 8.360 nan 0.000 0.449 205 L N 1.637 122.907 121.223 0.079 0.000 2.012 205 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 205 L C 2.124 178.949 176.870 -0.076 0.000 1.073 205 L CA 1.726 56.425 54.840 -0.234 0.000 0.748 205 L CB -0.341 41.309 42.059 -0.681 0.000 0.891 205 L HN -0.039 nan 8.230 nan 0.000 0.431 206 R N -1.032 119.434 120.500 -0.056 0.000 2.094 206 R HA -0.208 4.132 4.340 -0.001 0.000 0.239 206 R C 2.284 178.588 176.300 0.007 0.000 1.137 206 R CA 1.771 57.849 56.100 -0.036 0.000 0.943 206 R CB -0.488 29.794 30.300 -0.029 0.000 0.850 206 R HN 0.475 nan 8.270 nan 0.000 0.433 207 Q N -0.444 119.382 119.800 0.043 0.000 2.124 207 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 207 Q C 1.954 178.004 176.000 0.084 0.000 0.977 207 Q CA 1.668 57.502 55.803 0.052 0.000 0.850 207 Q CB -0.373 28.403 28.738 0.063 0.000 0.901 207 Q HN 0.504 nan 8.270 nan 0.000 0.429 208 H N 0.571 119.677 119.070 0.060 0.000 2.270 208 H HA -0.055 4.501 4.556 -0.001 0.000 0.299 208 H C 2.070 177.504 175.328 0.177 0.000 1.077 208 H CA 1.805 57.935 56.048 0.137 0.000 1.294 208 H CB -0.396 29.479 29.762 0.189 0.000 1.371 208 H HN 0.110 nan 8.280 nan 0.000 0.491 209 L N -0.473 120.750 121.223 -0.001 0.000 2.013 209 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 209 L C 2.604 179.460 176.870 -0.023 0.000 1.073 209 L CA 1.264 56.086 54.840 -0.030 0.000 0.753 209 L CB -0.622 41.426 42.059 -0.019 0.000 0.890 209 L HN 0.309 nan 8.230 nan 0.000 0.432 210 L N -0.021 121.182 121.223 -0.034 0.000 2.081 210 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 210 L C 2.648 179.458 176.870 -0.099 0.000 1.080 210 L CA 1.759 56.570 54.840 -0.048 0.000 0.754 210 L CB -0.511 41.526 42.059 -0.037 0.000 0.893 210 L HN 0.102 nan 8.230 nan 0.000 0.433 211 R N -2.240 118.157 120.500 -0.173 0.000 2.280 211 R HA -0.138 4.202 4.340 -0.001 0.000 0.207 211 R C 0.600 176.537 176.300 -0.604 0.000 1.043 211 R CA 1.082 56.964 56.100 -0.364 0.000 1.006 211 R CB -0.225 29.827 30.300 -0.412 0.000 0.885 211 R HN 0.435 nan 8.270 nan 0.000 0.467 212 W N -0.438 120.770 121.300 -0.154 0.000 2.764 212 W HA 0.273 4.932 4.660 -0.001 0.000 0.427 212 W C 1.071 177.552 176.519 -0.063 0.000 0.896 212 W CA 0.213 57.482 57.345 -0.128 0.000 2.307 212 W CB 1.013 30.349 29.460 -0.207 0.000 1.192 212 W HN 0.229 nan 8.180 nan 0.000 0.731 213 G N 0.937 109.778 108.800 0.068 0.000 3.400 213 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.209 213 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.209 213 G C 0.315 175.243 174.900 0.047 0.000 1.411 213 G CA -0.067 45.078 45.100 0.075 0.000 0.917 213 G HN 0.260 nan 8.290 nan 0.000 0.570 214 L N 0.919 122.174 121.223 0.053 0.000 2.410 214 L HA 0.736 5.076 4.340 -0.001 0.000 0.273 214 L C 0.381 177.225 176.870 -0.042 0.000 1.152 214 L CA 0.122 54.955 54.840 -0.011 0.000 0.855 214 L CB 1.071 43.108 42.059 -0.036 0.000 1.129 214 L HN 0.272 nan 8.230 nan 0.000 0.463 215 T N 2.360 116.877 114.554 -0.062 0.000 2.909 215 T HA 0.607 4.957 4.350 -0.001 0.000 0.286 215 T C 0.060 174.703 174.700 -0.095 0.000 1.002 215 T CA 0.086 62.148 62.100 -0.063 0.000 1.074 215 T CB 0.928 69.767 68.868 -0.048 0.000 0.984 215 T HN 0.996 nan 8.240 nan 0.000 0.495 216 T N 2.545 117.049 114.554 -0.085 0.000 2.907 216 T HA 0.684 5.034 4.350 -0.001 0.000 0.290 216 T C -2.936 171.714 174.700 -0.083 0.000 1.066 216 T CA -1.982 60.054 62.100 -0.106 0.000 1.012 216 T CB 0.994 69.795 68.868 -0.111 0.000 1.184 216 T HN 0.315 nan 8.240 nan 0.000 0.522 217 P HA 0.285 nan 4.420 nan 0.000 0.268 217 P C -0.718 176.562 177.300 -0.033 0.000 1.204 217 P CA -0.125 62.936 63.100 -0.064 0.000 0.768 217 P CB 0.238 31.888 31.700 -0.084 0.000 0.842 218 D N 1.664 122.060 120.400 -0.007 0.000 2.329 218 D HA 0.112 4.752 4.640 -0.001 0.000 0.246 218 D C 0.355 176.693 176.300 0.064 0.000 1.111 218 D CA -0.025 53.987 54.000 0.020 0.000 0.941 218 D CB 0.621 41.431 40.800 0.017 0.000 1.169 218 D HN 0.218 nan 8.370 nan 0.000 0.441 219 K N 1.600 122.059 120.400 0.099 0.000 2.457 219 K HA 0.102 4.421 4.320 -0.001 0.000 0.226 219 K C 0.627 177.308 176.600 0.134 0.000 1.114 219 K CA -0.350 56.061 56.287 0.206 0.000 1.089 219 K CB 0.082 32.731 32.500 0.249 0.000 1.739 219 K HN 0.211 nan 8.250 nan 0.000 0.473 220 K N 0.772 121.216 120.400 0.073 0.000 1.978 220 K HA -0.167 4.153 4.320 -0.001 0.000 0.214 220 K C 0.612 177.219 176.600 0.011 0.000 1.049 220 K CA 1.880 58.172 56.287 0.009 0.000 0.939 220 K CB -0.198 32.269 32.500 -0.055 0.000 0.721 220 K HN 0.687 nan 8.250 nan 0.000 0.441 221 H N -3.062 115.965 119.070 -0.071 0.000 2.883 221 H HA 0.236 4.791 4.556 -0.001 0.000 0.277 221 H C -1.420 173.582 175.328 -0.544 0.000 1.451 221 H CA -1.073 54.832 56.048 -0.238 0.000 1.157 221 H CB 0.664 30.332 29.762 -0.157 0.000 1.851 221 H HN -0.061 nan 8.280 nan 0.000 0.566 222 Q N -0.759 118.901 119.800 -0.234 0.000 2.038 222 Q HA 0.351 4.691 4.340 -0.001 0.000 0.240 222 Q C -0.115 175.796 176.000 -0.147 0.000 0.831 222 Q CA -0.439 55.056 55.803 -0.514 0.000 1.068 222 Q CB 0.328 28.505 28.738 -0.936 0.000 1.241 222 Q HN 0.641 nan 8.270 nan 0.000 0.435 223 K N 0.348 120.737 120.400 -0.018 0.000 2.365 223 K HA -0.034 4.285 4.320 -0.001 0.000 0.199 223 K C 0.251 176.767 176.600 -0.139 0.000 1.045 223 K CA 0.419 56.580 56.287 -0.210 0.000 0.962 223 K CB 0.240 32.459 32.500 -0.468 0.000 0.759 223 K HN 0.176 nan 8.250 nan 0.000 0.469 224 E N 1.979 122.176 120.200 -0.005 0.000 2.614 224 E HA -0.059 4.291 4.350 -0.001 0.000 0.245 224 E C -1.976 174.546 176.600 -0.129 0.000 1.039 224 E CA -1.140 55.255 56.400 -0.008 0.000 0.948 224 E CB 0.771 30.525 29.700 0.089 0.000 0.937 224 E HN -0.052 nan 8.360 nan 0.000 0.498 225 P HA -0.060 nan 4.420 nan 0.000 0.215 225 P C -1.578 175.475 177.300 -0.412 0.000 1.157 225 P CA 0.790 63.718 63.100 -0.285 0.000 0.863 225 P CB -0.499 31.096 31.700 -0.175 0.000 0.787 226 P HA -0.004 nan 4.420 nan 0.000 0.274 226 P C -0.757 176.646 177.300 0.172 0.000 1.370 226 P CA 0.202 63.306 63.100 0.006 0.000 0.760 226 P CB -1.344 30.384 31.700 0.048 0.000 1.308 227 F N -2.012 117.975 119.950 0.062 0.000 2.457 227 F HA -0.178 4.347 4.527 -0.002 0.000 0.290 227 F C 0.286 176.149 175.800 0.104 0.000 1.058 227 F CA 0.175 58.228 58.000 0.087 0.000 1.051 227 F CB -2.127 36.917 39.000 0.073 0.000 1.331 227 F HN 0.036 nan 8.300 nan 0.000 0.814 228 L N 0.811 122.172 121.223 0.230 0.000 2.960 228 L HA 0.219 4.559 4.340 -0.001 0.000 0.274 228 L C 0.269 177.305 176.870 0.277 0.000 1.327 228 L CA 0.083 55.044 54.840 0.200 0.000 0.860 228 L CB 0.415 42.553 42.059 0.131 0.000 1.239 228 L HN 0.658 nan 8.230 nan 0.000 0.551 229 W N 0.117 121.464 121.300 0.078 0.000 2.036 229 W HA 0.244 4.903 4.660 -0.002 0.000 0.298 229 W C 1.227 177.800 176.519 0.090 0.000 0.885 229 W CA -0.227 57.157 57.345 0.065 0.000 1.488 229 W CB 0.766 30.268 29.460 0.070 0.000 1.079 229 W HN 0.082 nan 8.180 nan 0.000 0.506 230 M N 0.368 120.069 119.600 0.169 0.000 2.618 230 M HA 0.233 4.713 4.480 -0.001 0.000 0.240 230 M C 1.110 177.415 176.300 0.008 0.000 1.123 230 M CA 0.539 55.912 55.300 0.120 0.000 1.060 230 M CB -1.176 31.522 32.600 0.163 0.000 1.535 230 M HN -0.006 nan 8.290 nan 0.000 0.507 231 G N -1.853 106.891 108.800 -0.094 0.000 2.477 231 G HA2 0.336 4.295 3.960 -0.001 0.000 0.304 231 G HA3 0.336 4.295 3.960 -0.001 0.000 0.304 231 G C -0.281 174.518 174.900 -0.169 0.000 1.175 231 G CA -0.442 44.554 45.100 -0.174 0.000 0.907 231 G HN 0.553 nan 8.290 nan 0.000 0.509 232 Y N -1.578 118.626 120.300 -0.159 0.000 3.978 232 Y HA -0.252 4.298 4.550 0.000 0.000 0.219 232 Y C 0.744 176.495 175.900 -0.247 0.000 1.153 232 Y CA 1.076 59.054 58.100 -0.204 0.000 1.718 232 Y CB -0.595 37.717 38.460 -0.247 0.000 1.541 232 Y HN 0.627 nan 8.280 nan 0.000 0.640 233 E N 1.182 121.341 120.200 -0.070 0.000 2.934 233 E HA 0.350 4.699 4.350 -0.001 0.000 0.343 233 E C -0.773 175.666 176.600 -0.269 0.000 1.148 233 E CA -0.280 56.010 56.400 -0.183 0.000 0.803 233 E CB 0.222 29.785 29.700 -0.229 0.000 1.541 233 E HN 0.288 nan 8.360 nan 0.000 0.380 234 L N 2.218 123.302 121.223 -0.231 0.000 2.439 234 L HA 0.455 4.794 4.340 -0.001 0.000 0.261 234 L C 0.234 176.726 176.870 -0.630 0.000 1.153 234 L CA -0.661 54.055 54.840 -0.207 0.000 0.808 234 L CB 0.670 42.775 42.059 0.077 0.000 1.126 234 L HN 0.467 nan 8.230 nan 0.000 0.460 235 H N 0.651 119.669 119.070 -0.086 0.000 2.538 235 H HA 0.190 4.746 4.556 -0.001 0.000 0.239 235 H C -2.077 172.927 175.328 -0.540 0.000 1.401 235 H CA -1.582 54.334 56.048 -0.221 0.000 1.499 235 H CB 0.984 30.689 29.762 -0.095 0.000 1.624 235 H HN 0.339 nan 8.280 nan 0.000 0.524 236 P HA -0.131 nan 4.420 nan 0.000 0.224 236 P C 0.989 177.841 177.300 -0.747 0.000 1.142 236 P CA 1.060 63.268 63.100 -1.487 0.000 0.778 236 P CB 0.510 31.583 31.700 -1.045 0.000 0.764 237 D N -0.064 120.110 120.400 -0.376 0.000 2.149 237 D HA -0.130 4.510 4.640 -0.001 0.000 0.201 237 D C 1.733 177.992 176.300 -0.068 0.000 0.972 237 D CA 1.133 55.034 54.000 -0.166 0.000 0.835 237 D CB -0.381 40.362 40.800 -0.096 0.000 0.966 237 D HN 0.392 nan 8.370 nan 0.000 0.476 238 K N -0.486 119.896 120.400 -0.030 0.000 2.487 238 K HA -0.041 4.279 4.320 -0.001 0.000 0.192 238 K C -0.048 176.720 176.600 0.281 0.000 1.027 238 K CA -0.145 56.209 56.287 0.113 0.000 1.054 238 K CB -0.129 32.456 32.500 0.142 0.000 0.824 238 K HN -0.058 nan 8.250 nan 0.000 0.510 239 W N 3.895 125.223 121.300 0.048 0.000 2.565 239 W HA 0.100 4.760 4.660 -0.001 0.000 0.325 239 W C 0.120 176.662 176.519 0.037 0.000 1.408 239 W CA -0.438 56.937 57.345 0.050 0.000 1.350 239 W CB -0.355 29.126 29.460 0.034 0.000 1.426 239 W HN 0.063 nan 8.180 nan 0.000 0.538 240 T N -0.034 114.663 114.554 0.239 0.000 2.912 240 T HA 0.633 4.983 4.350 -0.001 0.000 0.288 240 T C -0.479 174.284 174.700 0.105 0.000 1.030 240 T CA -0.911 61.276 62.100 0.146 0.000 1.020 240 T CB 2.322 71.257 68.868 0.112 0.000 1.056 240 T HN 0.155 nan 8.240 nan 0.000 0.480 241 V N 1.178 121.146 119.914 0.091 0.000 3.170 241 V HA 0.412 4.532 4.120 -0.001 0.000 0.309 241 V C -0.540 175.594 176.094 0.066 0.000 1.071 241 V CA -0.570 61.773 62.300 0.071 0.000 1.063 241 V CB 1.494 33.377 31.823 0.100 0.000 1.123 241 V HN 0.931 nan 8.190 nan 0.000 0.464 242 Q N 4.401 124.239 119.800 0.064 0.000 2.368 242 Q HA 0.436 4.776 4.340 -0.001 0.000 0.263 242 Q C -2.489 173.621 176.000 0.182 0.000 1.009 242 Q CA -1.732 54.133 55.803 0.104 0.000 0.818 242 Q CB 1.607 30.394 28.738 0.082 0.000 1.239 242 Q HN 0.622 nan 8.270 nan 0.000 0.464 243 P HA 0.241 nan 4.420 nan 0.000 0.278 243 P C -0.372 177.036 177.300 0.180 0.000 1.238 243 P CA -0.537 62.658 63.100 0.157 0.000 0.794 243 P CB 0.986 32.738 31.700 0.086 0.000 0.955 244 I N 3.195 123.881 120.570 0.193 0.000 2.396 244 I HA 0.076 4.246 4.170 -0.001 0.000 0.289 244 I C 0.956 177.112 176.117 0.064 0.000 1.056 244 I CA 0.018 61.416 61.300 0.164 0.000 1.365 244 I CB 0.514 38.610 38.000 0.161 0.000 1.407 244 I HN 0.196 nan 8.210 nan 0.000 0.509 245 V N 4.859 124.796 119.914 0.039 0.000 3.204 245 V HA 0.772 4.892 4.120 -0.001 0.000 0.316 245 V C -0.528 175.570 176.094 0.006 0.000 1.160 245 V CA -0.972 61.318 62.300 -0.017 0.000 1.044 245 V CB 1.875 33.638 31.823 -0.100 0.000 1.136 245 V HN 0.389 nan 8.190 nan 0.000 0.455 246 L N 1.081 122.308 121.223 0.005 0.000 2.354 246 L HA 0.734 5.074 4.340 -0.001 0.000 0.264 246 L C -2.311 174.598 176.870 0.065 0.000 1.008 246 L CA -1.437 53.439 54.840 0.060 0.000 0.819 246 L CB 1.639 43.747 42.059 0.082 0.000 1.339 246 L HN 0.657 nan 8.230 nan 0.000 0.420 247 P HA 0.270 nan 4.420 nan 0.000 0.273 247 P C -1.463 175.917 177.300 0.133 0.000 1.250 247 P CA -0.403 62.733 63.100 0.061 0.000 0.793 247 P CB 0.647 32.341 31.700 -0.011 0.000 1.011 248 E N 0.445 120.663 120.200 0.031 0.000 2.367 248 E HA 0.438 4.787 4.350 -0.001 0.000 0.292 248 E C -0.859 175.732 176.600 -0.015 0.000 0.900 248 E CA -1.000 55.473 56.400 0.122 0.000 0.807 248 E CB 1.566 31.345 29.700 0.131 0.000 1.337 248 E HN 0.373 nan 8.360 nan 0.000 0.394 249 K N 2.970 123.314 120.400 -0.093 0.000 2.536 249 K HA 0.321 4.641 4.320 -0.001 0.000 0.269 249 K C -0.574 176.007 176.600 -0.033 0.000 0.965 249 K CA -0.710 55.488 56.287 -0.149 0.000 0.860 249 K CB 1.548 33.860 32.500 -0.314 0.000 1.423 249 K HN 0.203 nan 8.250 nan 0.000 0.438 250 D N 1.352 121.757 120.400 0.007 0.000 2.120 250 D HA -0.128 4.512 4.640 -0.001 0.000 0.191 250 D C 0.482 176.878 176.300 0.160 0.000 0.994 250 D CA 1.946 56.005 54.000 0.098 0.000 0.838 250 D CB -0.233 40.597 40.800 0.050 0.000 0.976 250 D HN 0.694 nan 8.370 nan 0.000 0.447 251 S N -0.651 115.070 115.700 0.034 0.000 2.565 251 S HA 0.348 4.817 4.470 -0.001 0.000 0.274 251 S C -0.801 173.781 174.600 -0.030 0.000 1.309 251 S CA -0.712 57.533 58.200 0.075 0.000 1.043 251 S CB 0.818 64.029 63.200 0.019 0.000 0.939 251 S HN 0.183 nan 8.310 nan 0.000 0.504 252 W N 1.491 122.791 121.300 0.001 0.000 2.499 252 W HA 0.438 5.099 4.660 0.001 0.000 0.320 252 W C 0.544 177.063 176.519 0.001 0.000 1.010 252 W CA -0.574 56.772 57.345 0.001 0.000 1.267 252 W CB 1.400 30.860 29.460 -0.000 0.000 1.316 252 W HN 0.937 nan 8.180 nan 0.000 0.431 253 T N -1.593 113.038 114.554 0.128 0.000 2.847 253 T HA 0.257 4.606 4.350 -0.001 0.000 0.279 253 T C 0.970 175.739 174.700 0.114 0.000 0.984 253 T CA -0.615 61.539 62.100 0.090 0.000 0.988 253 T CB 1.201 70.086 68.868 0.029 0.000 1.040 253 T HN 0.160 nan 8.240 nan 0.000 0.528 254 V N 1.598 121.558 119.914 0.077 0.000 2.287 254 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 254 V C 2.863 178.999 176.094 0.070 0.000 1.053 254 V CA 2.316 64.658 62.300 0.070 0.000 1.027 254 V CB -1.318 30.532 31.823 0.045 0.000 0.646 254 V HN 1.011 nan 8.190 nan 0.000 0.447 255 N N 0.007 118.737 118.700 0.050 0.000 2.069 255 N HA -0.248 4.492 4.740 -0.001 0.000 0.191 255 N C 1.563 177.106 175.510 0.055 0.000 1.031 255 N CA 1.733 54.806 53.050 0.039 0.000 0.852 255 N CB -0.089 38.408 38.487 0.017 0.000 1.018 255 N HN 0.473 nan 8.380 nan 0.000 0.423 256 D N 0.838 121.276 120.400 0.063 0.000 2.133 256 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 256 D C 1.854 178.275 176.300 0.202 0.000 0.997 256 D CA 0.952 55.000 54.000 0.081 0.000 0.840 256 D CB -0.253 40.556 40.800 0.015 0.000 0.947 256 D HN 0.487 nan 8.370 nan 0.000 0.452 257 I N 0.495 121.203 120.570 0.229 0.000 3.111 257 I HA -0.143 4.026 4.170 -0.001 0.000 0.272 257 I C 2.136 178.323 176.117 0.117 0.000 1.268 257 I CA 0.551 61.974 61.300 0.205 0.000 1.467 257 I CB -0.140 37.952 38.000 0.153 0.000 1.087 257 I HN -0.042 nan 8.210 nan 0.000 0.467 258 Q N 0.835 120.690 119.800 0.091 0.000 2.204 258 Q HA -0.025 4.315 4.340 -0.001 0.000 0.198 258 Q C 1.472 177.508 176.000 0.060 0.000 0.946 258 Q CA 0.701 56.541 55.803 0.061 0.000 0.859 258 Q CB 0.142 28.907 28.738 0.044 0.000 0.946 258 Q HN 0.392 nan 8.270 nan 0.000 0.474 259 K N 0.314 120.754 120.400 0.066 0.000 2.504 259 K HA 0.029 4.349 4.320 -0.001 0.000 0.199 259 K C 0.987 177.637 176.600 0.083 0.000 1.028 259 K CA 0.048 56.368 56.287 0.055 0.000 1.164 259 K CB 0.417 32.938 32.500 0.034 0.000 0.877 259 K HN 0.034 nan 8.250 nan 0.000 0.508 260 L N -1.654 119.636 121.223 0.111 0.000 2.641 260 L HA 0.072 4.411 4.340 -0.001 0.000 0.207 260 L C 1.467 178.393 176.870 0.093 0.000 1.049 260 L CA 0.723 55.645 54.840 0.137 0.000 0.866 260 L CB 0.217 42.412 42.059 0.228 0.000 1.264 260 L HN -0.195 nan 8.230 nan 0.000 0.483 261 V N 0.643 120.601 119.914 0.074 0.000 2.515 261 V HA -0.066 4.054 4.120 -0.001 0.000 0.250 261 V C 2.488 178.615 176.094 0.055 0.000 1.058 261 V CA 1.705 64.034 62.300 0.048 0.000 1.064 261 V CB -1.341 30.502 31.823 0.033 0.000 0.675 261 V HN 0.587 nan 8.190 nan 0.000 0.461 262 G N -0.051 108.786 108.800 0.061 0.000 2.434 262 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.214 262 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.214 262 G C 1.604 176.562 174.900 0.097 0.000 1.202 262 G CA 1.033 46.170 45.100 0.063 0.000 0.788 262 G HN 0.489 nan 8.290 nan 0.000 0.539 263 K N 0.041 120.498 120.400 0.095 0.000 2.103 263 K HA 0.015 4.334 4.320 -0.001 0.000 0.207 263 K C 2.464 179.198 176.600 0.223 0.000 1.048 263 K CA 0.974 57.346 56.287 0.142 0.000 0.930 263 K CB -0.265 32.294 32.500 0.098 0.000 0.716 263 K HN 0.352 nan 8.250 nan 0.000 0.444 264 L N 0.803 122.104 121.223 0.130 0.000 2.156 264 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 264 L C 2.264 179.168 176.870 0.056 0.000 1.095 264 L CA 0.935 55.824 54.840 0.082 0.000 0.770 264 L CB -0.481 41.601 42.059 0.039 0.000 0.914 264 L HN 0.320 nan 8.230 nan 0.000 0.439 265 N N -0.196 118.549 118.700 0.074 0.000 2.244 265 N HA -0.260 4.480 4.740 -0.001 0.000 0.183 265 N C 1.658 177.193 175.510 0.042 0.000 1.016 265 N CA 1.216 54.291 53.050 0.040 0.000 0.866 265 N CB -0.173 38.344 38.487 0.050 0.000 0.980 265 N HN 0.428 nan 8.380 nan 0.000 0.430 266 W N 0.830 122.092 121.300 -0.065 0.000 2.443 266 W HA 0.256 4.916 4.660 0.000 0.000 0.296 266 W C 2.100 178.553 176.519 -0.109 0.000 1.202 266 W CA 1.477 58.770 57.345 -0.087 0.000 1.312 266 W CB -0.660 28.766 29.460 -0.056 0.000 1.120 266 W HN 0.078 nan 8.180 nan 0.000 0.536 267 A N 0.633 123.254 122.820 -0.331 0.000 1.978 267 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 267 A C 2.080 179.443 177.584 -0.368 0.000 1.170 267 A CA 2.392 54.085 52.037 -0.574 0.000 0.636 267 A CB -1.528 17.403 19.000 -0.115 0.000 0.810 267 A HN 0.449 nan 8.150 nan 0.000 0.448 268 S N -0.540 115.013 115.700 -0.244 0.000 2.537 268 S HA -0.173 4.297 4.470 -0.001 0.000 0.240 268 S C 1.634 176.044 174.600 -0.316 0.000 0.981 268 S CA 1.175 59.266 58.200 -0.183 0.000 0.948 268 S CB -0.445 62.680 63.200 -0.125 0.000 0.759 268 S HN 0.715 nan 8.310 nan 0.000 0.531 269 Q N 0.247 119.711 119.800 -0.560 0.000 2.187 269 Q HA 0.167 4.506 4.340 -0.001 0.000 0.199 269 Q C 1.940 177.507 176.000 -0.720 0.000 0.957 269 Q CA 1.163 56.502 55.803 -0.773 0.000 0.857 269 Q CB -0.197 27.733 28.738 -1.346 0.000 0.929 269 Q HN 0.646 nan 8.270 nan 0.000 0.453 270 I N -0.861 119.301 120.570 -0.681 0.000 2.385 270 I HA -0.132 4.038 4.170 -0.001 0.000 0.244 270 I C 0.093 175.826 176.117 -0.640 0.000 1.089 270 I CA 0.597 61.509 61.300 -0.647 0.000 1.410 270 I CB 0.265 37.710 38.000 -0.924 0.000 1.117 270 I HN 0.037 nan 8.210 nan 0.000 0.429 271 Y N 0.885 121.069 120.300 -0.195 0.000 2.593 271 Y HA 0.332 4.881 4.550 -0.001 0.000 0.331 271 Y C -1.955 173.860 175.900 -0.141 0.000 0.986 271 Y CA -2.782 55.242 58.100 -0.125 0.000 1.262 271 Y CB -0.141 38.258 38.460 -0.101 0.000 1.098 271 Y HN -0.059 nan 8.280 nan 0.000 0.506 272 P HA -0.095 nan 4.420 nan 0.000 0.234 272 P C 0.949 178.226 177.300 -0.038 0.000 1.162 272 P CA 1.045 64.106 63.100 -0.065 0.000 0.759 272 P CB 0.296 31.943 31.700 -0.089 0.000 0.813 273 G N -0.114 108.686 108.800 0.001 0.000 4.699 273 G HA2 0.440 4.399 3.960 -0.001 0.000 0.308 273 G HA3 0.440 4.399 3.960 -0.001 0.000 0.308 273 G C -0.334 174.551 174.900 -0.025 0.000 1.399 273 G CA -0.134 44.956 45.100 -0.015 0.000 1.221 273 G HN 0.169 nan 8.290 nan 0.000 0.596 274 I N 0.720 121.270 120.570 -0.032 0.000 2.468 274 I HA 0.290 4.460 4.170 -0.001 0.000 0.284 274 I C -0.112 175.979 176.117 -0.043 0.000 1.038 274 I CA -0.781 60.493 61.300 -0.043 0.000 1.083 274 I CB 2.249 40.225 38.000 -0.041 0.000 1.223 274 I HN 0.029 nan 8.210 nan 0.000 0.443 275 K N 4.843 125.218 120.400 -0.043 0.000 2.218 275 K HA 0.379 4.699 4.320 -0.001 0.000 0.276 275 K C 0.640 177.217 176.600 -0.038 0.000 1.022 275 K CA -0.284 55.980 56.287 -0.040 0.000 0.946 275 K CB 1.502 33.978 32.500 -0.039 0.000 1.000 275 K HN 0.556 nan 8.250 nan 0.000 0.468 276 V N 1.308 121.203 119.914 -0.032 0.000 3.572 276 V HA 0.096 4.215 4.120 -0.001 0.000 0.260 276 V C 1.735 177.813 176.094 -0.026 0.000 1.324 276 V CA -0.088 62.196 62.300 -0.027 0.000 1.068 276 V CB -0.240 31.573 31.823 -0.018 0.000 0.837 276 V HN 0.758 nan 8.190 nan 0.000 0.450 277 R N 0.872 121.356 120.500 -0.027 0.000 2.113 277 R HA -0.291 4.049 4.340 -0.001 0.000 0.244 277 R C 2.351 178.634 176.300 -0.029 0.000 1.142 277 R CA 2.473 58.558 56.100 -0.025 0.000 0.953 277 R CB -0.607 29.678 30.300 -0.025 0.000 0.860 277 R HN 0.558 nan 8.270 nan 0.000 0.438 278 Q N 1.038 120.817 119.800 -0.036 0.000 2.077 278 Q HA -0.130 4.210 4.340 -0.001 0.000 0.206 278 Q C 1.912 177.884 176.000 -0.046 0.000 0.989 278 Q CA 1.688 57.465 55.803 -0.043 0.000 0.853 278 Q CB -0.173 28.533 28.738 -0.053 0.000 0.907 278 Q HN 0.391 nan 8.270 nan 0.000 0.418 279 L N -0.592 120.603 121.223 -0.048 0.000 2.418 279 L HA 0.020 4.359 4.340 -0.001 0.000 0.218 279 L C 2.084 178.940 176.870 -0.024 0.000 1.125 279 L CA 0.465 55.277 54.840 -0.046 0.000 0.835 279 L CB -0.042 41.985 42.059 -0.053 0.000 0.953 279 L HN 0.140 nan 8.230 nan 0.000 0.454 280 S N -0.139 115.549 115.700 -0.019 0.000 2.377 280 S HA -0.079 4.391 4.470 -0.001 0.000 0.223 280 S C 1.810 176.404 174.600 -0.009 0.000 1.030 280 S CA 0.871 59.066 58.200 -0.009 0.000 0.970 280 S CB 0.024 63.219 63.200 -0.008 0.000 0.830 280 S HN 0.329 nan 8.310 nan 0.000 0.473 281 K N 0.756 121.147 120.400 -0.015 0.000 2.439 281 K HA 0.081 4.401 4.320 -0.001 0.000 0.197 281 K C 1.472 178.064 176.600 -0.014 0.000 1.041 281 K CA 0.394 56.672 56.287 -0.014 0.000 0.970 281 K CB -0.108 32.382 32.500 -0.017 0.000 0.773 281 K HN 0.169 nan 8.250 nan 0.000 0.479 282 L N 0.404 121.616 121.223 -0.018 0.000 2.509 282 L HA 0.074 4.413 4.340 -0.001 0.000 0.222 282 L C 1.241 178.108 176.870 -0.005 0.000 1.123 282 L CA 1.030 55.859 54.840 -0.018 0.000 0.856 282 L CB 0.226 42.265 42.059 -0.033 0.000 0.985 282 L HN 0.067 nan 8.230 nan 0.000 0.456 283 L N -0.927 120.296 121.223 -0.001 0.000 2.616 283 L HA 0.194 4.533 4.340 -0.001 0.000 0.229 283 L C 0.835 177.710 176.870 0.008 0.000 1.110 283 L CA -0.268 54.577 54.840 0.009 0.000 0.884 283 L CB -0.079 41.989 42.059 0.014 0.000 1.115 283 L HN 0.056 nan 8.230 nan 0.000 0.481 284 R N 1.172 121.673 120.500 0.003 0.000 2.566 284 R HA 0.240 4.580 4.340 -0.001 0.000 0.273 284 R C 0.362 176.665 176.300 0.005 0.000 0.981 284 R CA 0.948 57.049 56.100 0.002 0.000 1.091 284 R CB -0.139 30.160 30.300 -0.001 0.000 0.924 284 R HN 0.247 nan 8.270 nan 0.000 0.411 285 G N 1.361 110.164 108.800 0.005 0.000 2.906 285 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.686 285 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.686 285 G C -0.266 174.639 174.900 0.008 0.000 1.170 285 G CA -0.877 44.227 45.100 0.006 0.000 0.775 285 G HN 0.479 nan 8.290 nan 0.000 0.630 286 T N 3.263 117.821 114.554 0.007 0.000 4.320 286 T HA 0.244 4.594 4.350 -0.001 0.000 0.221 286 T C 1.077 175.782 174.700 0.009 0.000 0.896 286 T CA 0.410 62.515 62.100 0.008 0.000 0.928 286 T CB -0.286 68.586 68.868 0.007 0.000 1.369 286 T HN 0.575 nan 8.240 nan 0.000 0.836 287 K N 1.263 121.669 120.400 0.011 0.000 2.120 287 K HA 0.612 4.932 4.320 -0.001 0.000 0.245 287 K C 0.618 177.226 176.600 0.014 0.000 1.024 287 K CA -0.696 55.599 56.287 0.013 0.000 0.906 287 K CB 0.611 33.120 32.500 0.016 0.000 1.051 287 K HN 0.368 nan 8.250 nan 0.000 0.491 288 A N 1.494 124.322 122.820 0.013 0.000 2.351 288 A HA 0.152 4.472 4.320 -0.001 0.000 0.257 288 A C 1.221 178.815 177.584 0.016 0.000 1.087 288 A CA -0.328 51.716 52.037 0.013 0.000 0.798 288 A CB 0.051 19.057 19.000 0.011 0.000 1.033 288 A HN 0.764 nan 8.150 nan 0.000 0.488 289 L N 1.127 122.358 121.223 0.014 0.000 2.027 289 L HA -0.137 4.203 4.340 -0.001 0.000 0.206 289 L C 2.657 179.536 176.870 0.016 0.000 1.074 289 L CA 2.011 56.860 54.840 0.016 0.000 0.745 289 L CB -0.737 41.328 42.059 0.011 0.000 0.898 289 L HN 0.962 nan 8.230 nan 0.000 0.433 290 T N -3.031 111.529 114.554 0.011 0.000 3.160 290 T HA -0.074 4.275 4.350 -0.001 0.000 0.257 290 T C 0.699 175.407 174.700 0.013 0.000 1.147 290 T CA -0.103 62.002 62.100 0.008 0.000 1.064 290 T CB -0.342 68.528 68.868 0.003 0.000 0.949 290 T HN 0.116 nan 8.240 nan 0.000 0.526 291 E N 2.261 122.472 120.200 0.018 0.000 2.220 291 E HA 0.210 4.560 4.350 -0.001 0.000 0.272 291 E C -0.398 176.222 176.600 0.034 0.000 1.099 291 E CA -0.401 56.012 56.400 0.022 0.000 0.907 291 E CB 0.351 30.064 29.700 0.021 0.000 1.022 291 E HN 0.159 nan 8.360 nan 0.000 0.428 292 V N 7.632 127.567 119.914 0.035 0.000 2.382 292 V HA -0.002 4.118 4.120 -0.001 0.000 0.250 292 V C 0.800 176.930 176.094 0.059 0.000 1.069 292 V CA 0.130 62.461 62.300 0.052 0.000 1.130 292 V CB -0.852 30.998 31.823 0.045 0.000 1.165 292 V HN 0.726 nan 8.190 nan 0.000 0.483 293 I N 8.242 128.855 120.570 0.070 0.000 2.337 293 I HA 0.318 4.487 4.170 -0.001 0.000 0.291 293 I C -1.498 174.660 176.117 0.068 0.000 1.046 293 I CA -2.296 59.039 61.300 0.058 0.000 1.324 293 I CB 1.421 39.452 38.000 0.051 0.000 1.409 293 I HN 0.434 nan 8.210 nan 0.000 0.494 294 P HA -0.166 nan 4.420 nan 0.000 0.259 294 P C -0.475 176.832 177.300 0.012 0.000 1.155 294 P CA -0.201 62.921 63.100 0.036 0.000 0.759 294 P CB 0.317 32.027 31.700 0.016 0.000 0.753 295 L N 3.797 125.016 121.223 -0.007 0.000 2.660 295 L HA 0.106 4.445 4.340 -0.001 0.000 0.272 295 L C 1.031 177.852 176.870 -0.081 0.000 1.194 295 L CA 1.707 56.477 54.840 -0.116 0.000 0.945 295 L CB -0.978 40.941 42.059 -0.234 0.000 1.212 295 L HN 0.681 nan 8.230 nan 0.000 0.490 296 T N 2.158 116.662 114.554 -0.083 0.000 2.649 296 T HA 0.306 4.656 4.350 -0.001 0.000 0.305 296 T C -1.232 173.429 174.700 -0.065 0.000 1.409 296 T CA -0.382 61.680 62.100 -0.063 0.000 1.021 296 T CB 0.685 69.531 68.868 -0.036 0.000 1.726 296 T HN 0.523 nan 8.240 nan 0.000 0.475 297 E N 1.086 121.257 120.200 -0.049 0.000 2.320 297 E HA -0.155 4.195 4.350 -0.001 0.000 0.234 297 E C -0.336 176.230 176.600 -0.056 0.000 1.183 297 E CA 1.318 57.691 56.400 -0.046 0.000 0.713 297 E CB -1.790 27.885 29.700 -0.042 0.000 1.226 297 E HN 0.806 nan 8.360 nan 0.000 0.382 298 E N -2.992 117.173 120.200 -0.058 0.000 2.360 298 E HA -0.305 4.044 4.350 -0.001 0.000 0.238 298 E C 1.028 177.579 176.600 -0.082 0.000 1.186 298 E CA 0.973 57.336 56.400 -0.062 0.000 0.719 298 E CB -1.649 28.021 29.700 -0.049 0.000 1.236 298 E HN 0.614 nan 8.360 nan 0.000 0.386 299 A N 0.172 122.927 122.820 -0.107 0.000 1.933 299 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 299 A C 1.871 179.361 177.584 -0.158 0.000 1.175 299 A CA 1.585 53.534 52.037 -0.146 0.000 0.628 299 A CB -0.134 18.741 19.000 -0.208 0.000 0.814 299 A HN 0.248 nan 8.150 nan 0.000 0.444 300 E N -0.517 119.595 120.200 -0.146 0.000 2.401 300 E HA -0.111 4.239 4.350 -0.001 0.000 0.199 300 E C 1.618 178.161 176.600 -0.095 0.000 1.023 300 E CA 0.457 56.780 56.400 -0.128 0.000 0.859 300 E CB -0.336 29.304 29.700 -0.100 0.000 0.780 300 E HN 0.553 nan 8.360 nan 0.000 0.523 301 L N 1.452 122.625 121.223 -0.085 0.000 1.943 301 L HA -0.246 4.093 4.340 -0.001 0.000 0.215 301 L C 1.980 178.810 176.870 -0.067 0.000 1.074 301 L CA 2.393 57.193 54.840 -0.067 0.000 0.759 301 L CB -0.722 41.302 42.059 -0.059 0.000 0.888 301 L HN 0.259 nan 8.230 nan 0.000 0.433 302 E N -0.806 119.350 120.200 -0.074 0.000 2.122 302 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 302 E C 2.377 178.929 176.600 -0.080 0.000 0.977 302 E CA 0.964 57.322 56.400 -0.070 0.000 0.820 302 E CB -0.877 28.785 29.700 -0.065 0.000 0.770 302 E HN 0.538 nan 8.360 nan 0.000 0.462 303 L N 0.763 121.924 121.223 -0.104 0.000 2.137 303 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 303 L C 2.272 179.089 176.870 -0.088 0.000 1.085 303 L CA 1.723 56.492 54.840 -0.119 0.000 0.760 303 L CB -0.144 41.792 42.059 -0.205 0.000 0.893 303 L HN 0.328 nan 8.230 nan 0.000 0.434 304 A N -1.670 121.102 122.820 -0.080 0.000 2.140 304 A HA -0.050 4.270 4.320 -0.001 0.000 0.209 304 A C 2.123 179.674 177.584 -0.055 0.000 1.181 304 A CA 0.538 52.539 52.037 -0.059 0.000 0.824 304 A CB -0.153 18.814 19.000 -0.054 0.000 0.879 304 A HN 0.524 nan 8.150 nan 0.000 0.480 305 E N 0.568 120.732 120.200 -0.060 0.000 2.086 305 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 305 E C 1.464 178.022 176.600 -0.070 0.000 0.975 305 E CA 1.001 57.367 56.400 -0.058 0.000 0.813 305 E CB -0.196 29.472 29.700 -0.054 0.000 0.768 305 E HN 0.729 nan 8.360 nan 0.000 0.457 306 N N 0.081 118.736 118.700 -0.074 0.000 2.381 306 N HA -0.147 4.592 4.740 -0.001 0.000 0.182 306 N C 1.892 177.339 175.510 -0.105 0.000 1.025 306 N CA 0.378 53.373 53.050 -0.091 0.000 0.888 306 N CB -0.002 38.440 38.487 -0.075 0.000 0.965 306 N HN -0.011 nan 8.380 nan 0.000 0.438 307 R N 1.444 121.896 120.500 -0.079 0.000 2.148 307 R HA -0.066 4.273 4.340 -0.001 0.000 0.223 307 R C 1.828 178.078 176.300 -0.083 0.000 1.088 307 R CA 1.096 57.154 56.100 -0.069 0.000 0.985 307 R CB 0.054 30.328 30.300 -0.043 0.000 0.880 307 R HN 0.089 nan 8.270 nan 0.000 0.451 308 E N 0.054 120.204 120.200 -0.083 0.000 2.060 308 E HA -0.007 4.343 4.350 -0.001 0.000 0.189 308 E C 1.623 178.155 176.600 -0.113 0.000 0.974 308 E CA 0.994 57.348 56.400 -0.077 0.000 0.808 308 E CB -0.033 29.633 29.700 -0.057 0.000 0.768 308 E HN 0.235 nan 8.360 nan 0.000 0.453 309 I N 1.051 121.534 120.570 -0.145 0.000 2.399 309 I HA -0.240 3.930 4.170 -0.001 0.000 0.254 309 I C 1.458 177.338 176.117 -0.394 0.000 1.146 309 I CA 1.152 62.325 61.300 -0.211 0.000 1.412 309 I CB -1.104 36.769 38.000 -0.212 0.000 1.076 309 I HN 0.186 nan 8.210 nan 0.000 0.432 310 L N 0.685 121.679 121.223 -0.382 0.000 2.779 310 L HA 0.043 4.382 4.340 -0.001 0.000 0.239 310 L C 1.224 177.978 176.870 -0.194 0.000 1.245 310 L CA 0.303 54.879 54.840 -0.440 0.000 1.064 310 L CB -0.467 41.415 42.059 -0.294 0.000 1.350 310 L HN 0.212 nan 8.230 nan 0.000 0.455 311 K N -0.786 119.530 120.400 -0.139 0.000 2.517 311 K HA 0.204 4.524 4.320 -0.001 0.000 0.210 311 K C -0.177 176.422 176.600 -0.002 0.000 1.166 311 K CA -0.113 56.147 56.287 -0.044 0.000 1.030 311 K CB 1.109 33.586 32.500 -0.038 0.000 0.974 311 K HN 0.049 nan 8.250 nan 0.000 0.585 312 E N 1.932 122.131 120.200 -0.001 0.000 2.212 312 E HA 0.242 4.591 4.350 -0.001 0.000 0.268 312 E C -2.539 174.151 176.600 0.150 0.000 0.902 312 E CA -2.308 54.130 56.400 0.064 0.000 0.779 312 E CB 1.166 30.900 29.700 0.057 0.000 1.172 312 E HN -0.072 nan 8.360 nan 0.000 0.409 313 P HA 0.011 nan 4.420 nan 0.000 0.269 313 P C -0.416 177.014 177.300 0.218 0.000 1.215 313 P CA -0.287 62.926 63.100 0.189 0.000 0.780 313 P CB 0.486 32.270 31.700 0.139 0.000 0.898 314 V N 3.216 123.253 119.914 0.205 0.000 2.673 314 V HA -0.059 4.061 4.120 -0.001 0.000 0.303 314 V C 1.319 177.504 176.094 0.151 0.000 1.046 314 V CA -0.033 62.352 62.300 0.143 0.000 1.126 314 V CB -0.692 31.133 31.823 0.003 0.000 0.934 314 V HN 0.674 nan 8.190 nan 0.000 0.487 315 H N 3.904 123.015 119.070 0.070 0.000 2.929 315 H HA 0.218 4.774 4.556 -0.001 0.000 0.317 315 H C 1.200 176.570 175.328 0.070 0.000 1.031 315 H CA 1.001 57.090 56.048 0.068 0.000 1.466 315 H CB 0.711 30.505 29.762 0.053 0.000 1.482 315 H HN 1.001 nan 8.280 nan 0.000 0.561 316 G N 4.053 112.671 108.800 -0.304 0.000 2.159 316 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.256 316 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.256 316 G C 0.047 175.017 174.900 0.116 0.000 0.977 316 G CA 0.265 45.318 45.100 -0.080 0.000 0.652 316 G HN 0.617 nan 8.290 nan 0.000 0.531 317 V N 1.670 121.648 119.914 0.106 0.000 2.408 317 V HA 0.644 4.764 4.120 -0.001 0.000 0.267 317 V C 0.110 176.333 176.094 0.214 0.000 1.047 317 V CA 0.240 62.603 62.300 0.105 0.000 0.937 317 V CB 0.039 31.920 31.823 0.096 0.000 0.999 317 V HN 0.708 nan 8.190 nan 0.000 0.472 318 Y N 3.766 124.107 120.300 0.068 0.000 2.581 318 Y HA 0.608 5.158 4.550 -0.001 0.000 0.337 318 Y C -1.184 174.795 175.900 0.132 0.000 1.108 318 Y CA -1.996 56.169 58.100 0.108 0.000 1.033 318 Y CB 1.092 39.590 38.460 0.063 0.000 1.318 318 Y HN 0.481 nan 8.280 nan 0.000 0.459 319 Y N 3.041 123.449 120.300 0.180 0.000 2.436 319 Y HA 0.315 4.865 4.550 -0.000 0.000 0.336 319 Y C -0.436 175.489 175.900 0.042 0.000 1.049 319 Y CA -0.423 57.702 58.100 0.042 0.000 1.294 319 Y CB 0.532 39.115 38.460 0.204 0.000 1.179 319 Y HN 0.747 nan 8.280 nan 0.000 0.520 320 D N 9.453 129.431 120.400 -0.702 0.000 2.473 320 D HA 0.232 4.872 4.640 -0.001 0.000 0.226 320 D C -2.040 173.733 176.300 -0.879 0.000 1.089 320 D CA -2.534 51.117 54.000 -0.581 0.000 0.883 320 D CB 1.372 41.932 40.800 -0.398 0.000 1.029 320 D HN 0.392 nan 8.370 nan 0.000 0.517 321 P HA -0.096 nan 4.420 nan 0.000 0.240 321 P C 0.514 177.662 177.300 -0.252 0.000 1.186 321 P CA 0.470 63.227 63.100 -0.572 0.000 0.755 321 P CB -0.083 31.513 31.700 -0.173 0.000 0.870 322 S N -1.061 114.492 115.700 -0.245 0.000 2.575 322 S HA 0.196 4.666 4.470 -0.001 0.000 0.237 322 S C 0.417 174.933 174.600 -0.140 0.000 0.975 322 S CA -0.551 57.566 58.200 -0.139 0.000 0.960 322 S CB -0.563 62.577 63.200 -0.099 0.000 0.822 322 S HN 0.293 nan 8.310 nan 0.000 0.472 323 K N -0.215 120.074 120.400 -0.184 0.000 2.546 323 K HA 0.444 4.764 4.320 -0.001 0.000 0.264 323 K C -2.064 174.432 176.600 -0.173 0.000 0.937 323 K CA -0.869 55.321 56.287 -0.162 0.000 0.833 323 K CB 0.686 33.085 32.500 -0.168 0.000 1.378 323 K HN -0.142 nan 8.250 nan 0.000 0.432 324 D N 1.977 122.283 120.400 -0.157 0.000 2.400 324 D HA 0.119 4.759 4.640 -0.001 0.000 0.238 324 D C 0.117 176.258 176.300 -0.264 0.000 1.157 324 D CA 0.117 54.006 54.000 -0.184 0.000 0.889 324 D CB 0.645 41.343 40.800 -0.169 0.000 1.199 324 D HN 0.353 nan 8.370 nan 0.000 0.436 325 L N 1.399 122.426 121.223 -0.326 0.000 2.357 325 L HA 0.434 4.774 4.340 -0.001 0.000 0.273 325 L C 0.311 176.863 176.870 -0.531 0.000 1.080 325 L CA -0.581 53.978 54.840 -0.469 0.000 0.803 325 L CB 0.729 42.447 42.059 -0.568 0.000 1.174 325 L HN 0.154 nan 8.230 nan 0.000 0.443 326 I N 1.541 121.686 120.570 -0.708 0.000 2.646 326 I HA 0.675 4.844 4.170 -0.001 0.000 0.299 326 I C -0.312 175.324 176.117 -0.802 0.000 1.036 326 I CA -0.480 60.351 61.300 -0.781 0.000 1.074 326 I CB 2.107 39.524 38.000 -0.973 0.000 1.258 326 I HN 0.619 nan 8.210 nan 0.000 0.430 327 A N 4.674 127.113 122.820 -0.634 0.000 2.393 327 A HA 0.759 5.078 4.320 -0.001 0.000 0.306 327 A C -1.014 176.455 177.584 -0.192 0.000 1.050 327 A CA -0.495 51.255 52.037 -0.478 0.000 0.724 327 A CB 1.278 19.773 19.000 -0.840 0.000 1.248 327 A HN 0.733 nan 8.150 nan 0.000 0.424 328 E N 1.033 121.217 120.200 -0.028 0.000 2.248 328 E HA 0.577 4.926 4.350 -0.001 0.000 0.267 328 E C -1.536 175.115 176.600 0.084 0.000 0.877 328 E CA -0.521 55.909 56.400 0.050 0.000 0.759 328 E CB 2.195 31.950 29.700 0.093 0.000 1.182 328 E HN 0.540 nan 8.360 nan 0.000 0.418 329 I N 2.346 122.985 120.570 0.115 0.000 2.530 329 I HA 0.235 4.405 4.170 -0.001 0.000 0.297 329 I C -0.727 175.505 176.117 0.192 0.000 1.011 329 I CA -0.528 60.883 61.300 0.185 0.000 1.107 329 I CB 1.876 39.991 38.000 0.192 0.000 1.285 329 I HN 0.370 nan 8.210 nan 0.000 0.436 330 Q N 3.957 123.883 119.800 0.210 0.000 2.353 330 Q HA 0.459 4.798 4.340 -0.001 0.000 0.268 330 Q C -0.803 175.270 176.000 0.121 0.000 1.045 330 Q CA -0.870 55.023 55.803 0.150 0.000 0.811 330 Q CB 2.221 31.012 28.738 0.089 0.000 1.305 330 Q HN 0.329 nan 8.270 nan 0.000 0.447 331 K N 1.602 121.969 120.400 -0.054 0.000 2.312 331 K HA 0.091 4.411 4.320 -0.001 0.000 0.287 331 K C 0.011 176.383 176.600 -0.381 0.000 1.062 331 K CA 0.131 56.084 56.287 -0.557 0.000 0.934 331 K CB 0.737 32.904 32.500 -0.554 0.000 1.027 331 K HN 0.545 nan 8.250 nan 0.000 0.478 332 Q N 2.419 121.948 119.800 -0.451 0.000 2.317 332 Q HA 0.224 4.564 4.340 -0.001 0.000 0.220 332 Q C -0.414 175.418 176.000 -0.280 0.000 0.873 332 Q CA 0.674 56.315 55.803 -0.270 0.000 0.936 332 Q CB 1.072 29.701 28.738 -0.182 0.000 1.105 332 Q HN 0.980 nan 8.270 nan 0.000 0.520 333 G N 1.077 109.652 108.800 -0.375 0.000 2.785 333 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.686 333 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.686 333 G C -0.880 173.899 174.900 -0.201 0.000 1.155 333 G CA -0.264 44.679 45.100 -0.262 0.000 0.760 333 G HN 0.345 nan 8.290 nan 0.000 0.624 334 Q N -0.675 119.043 119.800 -0.136 0.000 2.447 334 Q HA 0.206 4.546 4.340 -0.001 0.000 0.316 334 Q C 1.643 177.621 176.000 -0.036 0.000 1.448 334 Q CA 2.725 58.489 55.803 -0.065 0.000 0.804 334 Q CB -1.304 27.398 28.738 -0.060 0.000 1.107 334 Q HN 2.856 nan 8.270 nan 0.000 0.373 335 G N 0.558 109.360 108.800 0.004 0.000 2.337 335 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.290 335 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.290 335 G C -0.070 174.907 174.900 0.129 0.000 1.003 335 G CA 0.764 45.953 45.100 0.149 0.000 0.825 335 G HN 0.650 nan 8.290 nan 0.000 0.509 336 Q N -1.219 118.510 119.800 -0.118 0.000 2.271 336 Q HA 0.667 5.006 4.340 -0.001 0.000 0.258 336 Q C -0.977 174.873 176.000 -0.251 0.000 0.936 336 Q CA -0.643 55.115 55.803 -0.076 0.000 0.909 336 Q CB 0.784 29.447 28.738 -0.125 0.000 1.253 336 Q HN 0.352 nan 8.270 nan 0.000 0.440 337 W N 2.045 123.425 121.300 0.133 0.000 3.132 337 W HA 0.383 5.042 4.660 -0.002 0.000 0.337 337 W C -0.726 175.897 176.519 0.174 0.000 1.082 337 W CA -0.689 56.755 57.345 0.164 0.000 1.242 337 W CB 1.498 31.098 29.460 0.232 0.000 1.354 337 W HN 0.596 nan 8.180 nan 0.000 0.461 338 T N -0.013 114.711 114.554 0.283 0.000 2.943 338 T HA 0.839 5.188 4.350 -0.001 0.000 0.284 338 T C -0.911 173.879 174.700 0.149 0.000 1.015 338 T CA -0.490 61.693 62.100 0.138 0.000 1.042 338 T CB 1.859 70.755 68.868 0.048 0.000 1.055 338 T HN 0.458 nan 8.240 nan 0.000 0.500 339 Y N -0.901 119.362 120.300 -0.061 0.000 2.655 339 Y HA 0.803 5.352 4.550 -0.001 0.000 0.336 339 Y C -1.614 174.149 175.900 -0.229 0.000 1.154 339 Y CA -1.496 56.534 58.100 -0.117 0.000 1.055 339 Y CB 1.305 39.763 38.460 -0.004 0.000 1.295 339 Y HN 0.669 nan 8.280 nan 0.000 0.465 340 Q N 1.463 121.332 119.800 0.115 0.000 2.340 340 Q HA 0.685 5.025 4.340 -0.001 0.000 0.276 340 Q C -1.719 174.360 176.000 0.131 0.000 1.048 340 Q CA -0.506 55.318 55.803 0.036 0.000 0.832 340 Q CB 3.314 31.949 28.738 -0.172 0.000 1.373 340 Q HN 0.743 nan 8.270 nan 0.000 0.409 341 I N 2.898 123.545 120.570 0.129 0.000 2.465 341 I HA 0.680 4.850 4.170 -0.001 0.000 0.291 341 I C -1.146 174.969 176.117 -0.004 0.000 1.014 341 I CA -1.054 60.207 61.300 -0.064 0.000 1.093 341 I CB 1.053 39.021 38.000 -0.052 0.000 1.267 341 I HN 0.686 nan 8.210 nan 0.000 0.431 342 Y N 2.683 122.861 120.300 -0.204 0.000 2.656 342 Y HA 0.448 4.998 4.550 -0.001 0.000 0.334 342 Y C -0.505 175.262 175.900 -0.222 0.000 1.179 342 Y CA -0.931 57.062 58.100 -0.179 0.000 1.050 342 Y CB 1.131 39.516 38.460 -0.124 0.000 1.308 342 Y HN 0.459 nan 8.280 nan 0.000 0.456 343 Q N -0.222 119.552 119.800 -0.043 0.000 2.280 343 Q HA 0.287 4.627 4.340 -0.001 0.000 0.244 343 Q C -0.762 175.246 176.000 0.013 0.000 0.847 343 Q CA 0.155 55.873 55.803 -0.142 0.000 0.945 343 Q CB 1.258 29.878 28.738 -0.197 0.000 1.115 343 Q HN 0.548 nan 8.270 nan 0.000 0.513 344 E N 1.644 121.934 120.200 0.150 0.000 2.256 344 E HA 0.276 4.626 4.350 -0.001 0.000 0.268 344 E C -2.676 173.961 176.600 0.061 0.000 0.877 344 E CA -2.248 54.209 56.400 0.095 0.000 0.757 344 E CB 2.033 31.733 29.700 -0.000 0.000 1.183 344 E HN -0.055 nan 8.360 nan 0.000 0.418 345 P HA -0.047 nan 4.420 nan 0.000 0.261 345 P C -0.109 177.005 177.300 -0.309 0.000 1.173 345 P CA 0.465 63.273 63.100 -0.486 0.000 0.760 345 P CB 0.073 31.590 31.700 -0.305 0.000 0.783 346 F N 0.167 119.913 119.950 -0.340 0.000 2.699 346 F HA -0.211 4.316 4.527 -0.001 0.000 0.343 346 F C 0.767 176.459 175.800 -0.180 0.000 0.633 346 F CA 0.916 58.778 58.000 -0.228 0.000 1.365 346 F CB -1.720 37.145 39.000 -0.225 0.000 1.795 346 F HN 0.360 nan 8.300 nan 0.000 0.304 347 K N 1.337 121.723 120.400 -0.022 0.000 2.901 347 K HA 0.224 4.544 4.320 -0.001 0.000 0.199 347 K C -0.180 176.459 176.600 0.065 0.000 1.140 347 K CA -0.364 55.934 56.287 0.018 0.000 1.030 347 K CB 0.159 32.666 32.500 0.012 0.000 1.437 347 K HN 0.173 nan 8.250 nan 0.000 0.552 348 N N 1.965 120.717 118.700 0.087 0.000 2.454 348 N HA -0.018 4.721 4.740 -0.001 0.000 0.260 348 N C 0.816 176.426 175.510 0.167 0.000 1.218 348 N CA 0.341 53.485 53.050 0.158 0.000 0.904 348 N CB 1.104 39.699 38.487 0.180 0.000 1.065 348 N HN 0.267 nan 8.380 nan 0.000 0.462 349 L N 1.415 122.748 121.223 0.183 0.000 2.307 349 L HA 0.114 4.454 4.340 -0.001 0.000 0.211 349 L C 0.862 177.934 176.870 0.337 0.000 1.099 349 L CA 0.677 55.676 54.840 0.266 0.000 0.816 349 L CB 0.067 42.285 42.059 0.265 0.000 0.952 349 L HN 0.533 nan 8.230 nan 0.000 0.455 350 K N 0.348 120.922 120.400 0.291 0.000 2.579 350 K HA 0.219 4.539 4.320 -0.001 0.000 0.257 350 K C -1.099 175.598 176.600 0.161 0.000 0.950 350 K CA -0.342 56.096 56.287 0.252 0.000 0.862 350 K CB 1.565 34.266 32.500 0.333 0.000 1.317 350 K HN -0.055 nan 8.250 nan 0.000 0.436 351 T N 0.263 114.851 114.554 0.057 0.000 2.888 351 T HA 0.886 5.235 4.350 -0.001 0.000 0.284 351 T C 0.236 174.743 174.700 -0.322 0.000 1.017 351 T CA -0.372 61.650 62.100 -0.129 0.000 1.022 351 T CB 1.852 70.701 68.868 -0.032 0.000 1.013 351 T HN 0.666 nan 8.240 nan 0.000 0.465 352 G N 0.372 108.674 108.800 -0.830 0.000 2.870 352 G HA2 0.655 4.615 3.960 -0.001 0.000 0.299 352 G HA3 0.655 4.615 3.960 -0.001 0.000 0.299 352 G C -1.643 172.832 174.900 -0.708 0.000 1.324 352 G CA -1.098 43.438 45.100 -0.940 0.000 0.808 352 G HN 0.853 nan 8.290 nan 0.000 0.535 353 K N -0.037 120.162 120.400 -0.334 0.000 2.834 353 K HA 0.216 4.535 4.320 -0.001 0.000 0.259 353 K C -1.732 174.995 176.600 0.212 0.000 1.158 353 K CA -0.694 55.601 56.287 0.013 0.000 1.068 353 K CB 1.027 33.552 32.500 0.043 0.000 1.324 353 K HN 0.526 nan 8.250 nan 0.000 0.552 354 Y N 2.830 123.303 120.300 0.288 0.000 2.745 354 Y HA 0.067 4.617 4.550 -0.001 0.000 0.335 354 Y C 0.451 176.486 175.900 0.226 0.000 1.212 354 Y CA 1.457 59.712 58.100 0.258 0.000 1.535 354 Y CB 0.963 39.568 38.460 0.242 0.000 1.220 354 Y HN 0.646 nan 8.280 nan 0.000 0.531 355 A N 6.166 128.780 122.820 -0.343 0.000 2.048 355 A HA 0.245 4.564 4.320 -0.001 0.000 0.197 355 A C 0.815 178.216 177.584 -0.305 0.000 1.486 355 A CA -0.419 51.502 52.037 -0.192 0.000 1.029 355 A CB 0.102 19.067 19.000 -0.059 0.000 1.101 355 A HN 0.680 nan 8.150 nan 0.000 0.470 356 R N 0.189 120.400 120.500 -0.483 0.000 2.523 356 R HA 0.101 4.441 4.340 -0.001 0.000 0.281 356 R C -0.093 176.050 176.300 -0.262 0.000 0.969 356 R CA 0.669 56.567 56.100 -0.336 0.000 1.093 356 R CB -0.116 30.017 30.300 -0.278 0.000 0.917 356 R HN 0.422 nan 8.270 nan 0.000 0.408 357 M N 0.955 120.516 119.600 -0.064 0.000 2.732 357 M HA -0.229 4.250 4.480 -0.001 0.000 0.207 357 M C 0.942 177.300 176.300 0.096 0.000 0.513 357 M CA 1.331 56.670 55.300 0.065 0.000 0.652 357 M CB -1.818 30.885 32.600 0.172 0.000 2.410 357 M HN 0.797 nan 8.290 nan 0.000 0.660 358 R N -0.137 120.379 120.500 0.027 0.000 2.307 358 R HA 0.347 4.686 4.340 -0.001 0.000 0.199 358 R C 1.116 177.448 176.300 0.053 0.000 1.000 358 R CA 0.835 56.965 56.100 0.049 0.000 1.023 358 R CB -0.208 30.096 30.300 0.007 0.000 0.908 358 R HN 0.379 nan 8.270 nan 0.000 0.473 359 G N 1.061 109.890 108.800 0.048 0.000 2.771 359 G HA2 0.205 4.165 3.960 -0.001 0.000 0.242 359 G HA3 0.205 4.165 3.960 -0.001 0.000 0.242 359 G C -0.243 174.695 174.900 0.063 0.000 1.233 359 G CA -0.079 45.043 45.100 0.036 0.000 0.858 359 G HN 0.467 nan 8.290 nan 0.000 0.591 360 A N 0.832 123.672 122.820 0.034 0.000 2.524 360 A HA 0.333 4.653 4.320 -0.001 0.000 0.271 360 A C 0.343 177.968 177.584 0.068 0.000 1.097 360 A CA 0.443 52.506 52.037 0.043 0.000 0.791 360 A CB -0.468 18.540 19.000 0.013 0.000 1.028 360 A HN 0.817 nan 8.150 nan 0.000 0.518 361 H N 1.511 120.594 119.070 0.022 0.000 2.821 361 H HA 0.487 5.043 4.556 0.000 0.000 0.373 361 H C 0.789 176.128 175.328 0.018 0.000 1.165 361 H CA 0.213 56.276 56.048 0.025 0.000 1.154 361 H CB 2.185 31.978 29.762 0.051 0.000 1.765 361 H HN 0.503 nan 8.280 nan 0.000 0.549 362 T N 1.354 116.226 114.554 0.530 0.000 3.037 362 T HA 0.053 4.403 4.350 -0.001 0.000 0.251 362 T C 0.071 174.816 174.700 0.075 0.000 1.079 362 T CA 0.042 62.260 62.100 0.196 0.000 1.067 362 T CB -0.080 68.860 68.868 0.120 0.000 0.948 362 T HN 0.421 nan 8.240 nan 0.000 0.496 363 N N 1.446 120.125 118.700 -0.035 0.000 2.518 363 N HA 0.235 4.975 4.740 -0.001 0.000 0.254 363 N C -0.367 175.004 175.510 -0.232 0.000 0.979 363 N CA -0.229 52.689 53.050 -0.220 0.000 0.930 363 N CB 1.671 39.952 38.487 -0.344 0.000 1.152 363 N HN 0.071 nan 8.380 nan 0.000 0.505 364 D N 2.422 122.800 120.400 -0.037 0.000 2.137 364 D HA -0.068 4.571 4.640 -0.001 0.000 0.202 364 D C 1.866 178.182 176.300 0.027 0.000 0.970 364 D CA 1.023 55.122 54.000 0.165 0.000 0.837 364 D CB 0.349 41.324 40.800 0.292 0.000 0.981 364 D HN 0.322 nan 8.370 nan 0.000 0.475 365 V N 1.212 121.121 119.914 -0.009 0.000 2.332 365 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 365 V C 2.442 178.457 176.094 -0.131 0.000 1.055 365 V CA 1.692 64.017 62.300 0.041 0.000 1.038 365 V CB -0.494 31.416 31.823 0.146 0.000 0.651 365 V HN 0.166 nan 8.190 nan 0.000 0.450 366 K N -0.225 119.888 120.400 -0.477 0.000 2.063 366 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 366 K C 2.277 178.636 176.600 -0.401 0.000 1.048 366 K CA 1.756 57.595 56.287 -0.747 0.000 0.928 366 K CB -0.138 31.724 32.500 -1.064 0.000 0.713 366 K HN 0.565 nan 8.250 nan 0.000 0.442 367 Q N 0.149 119.719 119.800 -0.384 0.000 2.046 367 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 367 Q C 2.188 177.773 176.000 -0.692 0.000 0.975 367 Q CA 1.249 56.834 55.803 -0.364 0.000 0.836 367 Q CB -0.160 28.501 28.738 -0.128 0.000 0.896 367 Q HN 0.267 nan 8.270 nan 0.000 0.428 368 L N 0.660 121.391 121.223 -0.820 0.000 2.093 368 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 368 L C 2.101 178.776 176.870 -0.325 0.000 1.085 368 L CA 1.881 56.220 54.840 -0.836 0.000 0.755 368 L CB -0.774 40.942 42.059 -0.571 0.000 0.904 368 L HN 0.086 nan 8.230 nan 0.000 0.435 369 T N -0.271 114.244 114.554 -0.066 0.000 2.708 369 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 369 T C 1.672 176.297 174.700 -0.124 0.000 1.037 369 T CA 1.846 64.028 62.100 0.136 0.000 1.146 369 T CB -0.172 68.820 68.868 0.208 0.000 0.865 369 T HN 0.495 nan 8.240 nan 0.000 0.435 370 E N 0.980 121.018 120.200 -0.270 0.000 2.106 370 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 370 E C 2.573 178.791 176.600 -0.638 0.000 0.984 370 E CA 0.856 57.046 56.400 -0.350 0.000 0.806 370 E CB -0.206 29.376 29.700 -0.196 0.000 0.750 370 E HN 0.466 nan 8.360 nan 0.000 0.458 371 A N 1.294 123.534 122.820 -0.967 0.000 1.865 371 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 371 A C 2.568 179.814 177.584 -0.564 0.000 1.191 371 A CA 1.415 52.768 52.037 -1.139 0.000 0.623 371 A CB -0.934 17.499 19.000 -0.945 0.000 0.826 371 A HN 0.119 nan 8.150 nan 0.000 0.444 372 V N 0.132 119.787 119.914 -0.431 0.000 2.324 372 V HA -0.380 3.740 4.120 -0.001 0.000 0.250 372 V C 2.667 178.651 176.094 -0.183 0.000 1.060 372 V CA 2.497 64.534 62.300 -0.438 0.000 1.042 372 V CB -0.986 30.559 31.823 -0.463 0.000 0.650 372 V HN 0.678 nan 8.190 nan 0.000 0.450 373 Q N -0.804 118.916 119.800 -0.133 0.000 2.167 373 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 373 Q C 2.418 178.483 176.000 0.109 0.000 0.970 373 Q CA 1.005 56.851 55.803 0.073 0.000 0.855 373 Q CB -0.185 28.363 28.738 -0.318 0.000 0.911 373 Q HN 0.435 nan 8.270 nan 0.000 0.438 374 K N 1.353 121.698 120.400 -0.091 0.000 2.031 374 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 374 K C 1.840 178.357 176.600 -0.139 0.000 1.049 374 K CA 0.975 57.219 56.287 -0.070 0.000 0.939 374 K CB -0.079 32.381 32.500 -0.066 0.000 0.717 374 K HN 0.227 nan 8.250 nan 0.000 0.438 375 I N 0.840 121.281 120.570 -0.215 0.000 2.361 375 I HA -0.221 3.949 4.170 -0.001 0.000 0.251 375 I C 2.016 178.082 176.117 -0.085 0.000 1.133 375 I CA 1.198 62.322 61.300 -0.292 0.000 1.413 375 I CB -0.452 37.346 38.000 -0.336 0.000 1.073 375 I HN 0.101 nan 8.210 nan 0.000 0.424 376 T N -0.040 114.556 114.554 0.070 0.000 2.812 376 T HA -0.120 4.229 4.350 -0.001 0.000 0.264 376 T C 1.944 176.513 174.700 -0.219 0.000 1.042 376 T CA 1.835 63.893 62.100 -0.070 0.000 1.140 376 T CB -0.273 68.457 68.868 -0.229 0.000 0.870 376 T HN 0.337 nan 8.240 nan 0.000 0.445 377 T N 1.938 116.495 114.554 0.005 0.000 2.867 377 T HA -0.055 4.295 4.350 -0.001 0.000 0.268 377 T C 1.893 176.631 174.700 0.062 0.000 1.057 377 T CA 0.999 63.200 62.100 0.167 0.000 1.136 377 T CB -0.175 68.902 68.868 0.348 0.000 0.874 377 T HN 0.500 nan 8.240 nan 0.000 0.466 378 E N 0.713 120.822 120.200 -0.150 0.000 2.107 378 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 378 E C 2.480 178.983 176.600 -0.163 0.000 0.982 378 E CA 0.856 57.042 56.400 -0.357 0.000 0.809 378 E CB 0.010 29.284 29.700 -0.711 0.000 0.756 378 E HN 0.326 nan 8.360 nan 0.000 0.459 379 S N 0.678 116.312 115.700 -0.111 0.000 2.383 379 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 379 S C 1.895 176.414 174.600 -0.135 0.000 1.026 379 S CA 0.547 58.772 58.200 0.041 0.000 0.981 379 S CB -0.003 63.189 63.200 -0.013 0.000 0.818 379 S HN 0.181 nan 8.310 nan 0.000 0.472 380 I N 1.496 121.897 120.570 -0.282 0.000 2.142 380 I HA -0.090 4.080 4.170 -0.001 0.000 0.240 380 I C 2.300 178.207 176.117 -0.350 0.000 1.078 380 I CA 1.110 62.139 61.300 -0.451 0.000 1.343 380 I CB -1.630 36.044 38.000 -0.543 0.000 1.046 380 I HN 0.139 nan 8.210 nan 0.000 0.405 381 V N 0.964 120.779 119.914 -0.163 0.000 2.594 381 V HA -0.224 3.895 4.120 -0.001 0.000 0.253 381 V C 2.365 178.455 176.094 -0.007 0.000 1.069 381 V CA 1.523 63.809 62.300 -0.024 0.000 1.082 381 V CB -0.379 31.612 31.823 0.281 0.000 0.680 381 V HN 0.307 nan 8.190 nan 0.000 0.469 382 I N -2.066 118.394 120.570 -0.182 0.000 2.556 382 I HA -0.043 4.126 4.170 -0.001 0.000 0.251 382 I C 1.978 177.703 176.117 -0.653 0.000 1.105 382 I CA 1.165 62.169 61.300 -0.493 0.000 1.436 382 I CB -0.060 37.277 38.000 -1.105 0.000 1.139 382 I HN 0.356 nan 8.210 nan 0.000 0.438 383 W N 0.448 121.400 121.300 -0.580 0.000 2.871 383 W HA 0.373 5.032 4.660 -0.001 0.000 0.340 383 W C 1.095 176.906 176.519 -1.181 0.000 1.058 383 W CA 0.448 57.254 57.345 -0.899 0.000 1.633 383 W CB -0.082 28.803 29.460 -0.960 0.000 1.067 383 W HN 0.259 nan 8.180 nan 0.000 0.554 384 G N 2.877 111.060 108.800 -1.029 0.000 2.314 384 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.292 384 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.292 384 G C -0.075 174.681 174.900 -0.240 0.000 1.059 384 G CA 1.009 45.681 45.100 -0.712 0.000 0.982 384 G HN 0.238 nan 8.290 nan 0.000 0.505 385 K N -0.187 120.031 120.400 -0.305 0.000 2.580 385 K HA 0.481 4.801 4.320 -0.001 0.000 0.258 385 K C 0.319 176.752 176.600 -0.278 0.000 0.936 385 K CA -0.119 56.059 56.287 -0.181 0.000 0.852 385 K CB 0.803 33.269 32.500 -0.055 0.000 1.329 385 K HN 0.438 nan 8.250 nan 0.000 0.430 386 T N 1.566 115.963 114.554 -0.262 0.000 2.899 386 T HA 0.510 4.860 4.350 -0.001 0.000 0.295 386 T C -2.164 172.391 174.700 -0.242 0.000 1.033 386 T CA -1.023 60.917 62.100 -0.266 0.000 1.084 386 T CB 1.079 69.842 68.868 -0.175 0.000 0.979 386 T HN 0.401 nan 8.240 nan 0.000 0.532 387 P HA 0.467 nan 4.420 nan 0.000 0.288 387 P C -1.357 175.669 177.300 -0.456 0.000 1.297 387 P CA -0.963 61.840 63.100 -0.495 0.000 0.864 387 P CB 1.132 32.392 31.700 -0.734 0.000 1.237 388 K N 0.692 120.830 120.400 -0.436 0.000 2.253 388 K HA 0.406 4.726 4.320 -0.001 0.000 0.277 388 K C -1.265 175.137 176.600 -0.329 0.000 1.053 388 K CA -0.262 55.869 56.287 -0.261 0.000 0.892 388 K CB -0.685 31.682 32.500 -0.220 0.000 1.102 388 K HN 0.149 nan 8.250 nan 0.000 0.469 389 F N 3.112 122.975 119.950 -0.145 0.000 2.396 389 F HA 0.337 4.864 4.527 -0.000 0.000 0.343 389 F C 0.596 176.282 175.800 -0.189 0.000 1.104 389 F CA -0.276 57.629 58.000 -0.160 0.000 1.161 389 F CB 1.248 40.163 39.000 -0.141 0.000 1.146 389 F HN 0.285 nan 8.300 nan 0.000 0.522 390 K N 5.020 125.421 120.400 0.002 0.000 2.347 390 K HA 0.420 4.740 4.320 -0.001 0.000 0.262 390 K C -1.016 175.551 176.600 -0.054 0.000 1.052 390 K CA -0.311 55.946 56.287 -0.051 0.000 0.946 390 K CB 0.844 33.331 32.500 -0.021 0.000 1.220 390 K HN 0.506 nan 8.250 nan 0.000 0.450 391 L N 5.076 126.195 121.223 -0.174 0.000 2.305 391 L HA 0.271 4.611 4.340 -0.001 0.000 0.281 391 L C -1.706 175.157 176.870 -0.012 0.000 1.085 391 L CA -1.936 52.788 54.840 -0.194 0.000 0.813 391 L CB 0.690 42.412 42.059 -0.561 0.000 1.157 391 L HN 0.357 nan 8.230 nan 0.000 0.436 392 P HA 0.247 nan 4.420 nan 0.000 0.225 392 P C -0.596 176.787 177.300 0.138 0.000 1.813 392 P CA 0.312 63.482 63.100 0.116 0.000 1.013 392 P CB 0.488 32.288 31.700 0.168 0.000 1.961 393 I N -0.134 120.510 120.570 0.124 0.000 2.984 393 I HA 0.272 4.441 4.170 -0.001 0.000 0.303 393 I C -1.352 174.781 176.117 0.026 0.000 1.381 393 I CA -1.127 60.245 61.300 0.120 0.000 0.988 393 I CB 2.870 40.976 38.000 0.175 0.000 1.307 393 I HN -0.176 nan 8.210 nan 0.000 0.460 394 Q N 4.168 123.949 119.800 -0.032 0.000 2.314 394 Q HA 0.163 4.503 4.340 -0.001 0.000 0.258 394 Q C 0.869 176.605 176.000 -0.439 0.000 0.954 394 Q CA 0.340 56.048 55.803 -0.158 0.000 0.890 394 Q CB 1.533 30.231 28.738 -0.066 0.000 1.210 394 Q HN 0.531 nan 8.270 nan 0.000 0.410 395 K N 2.567 122.489 120.400 -0.796 0.000 2.077 395 K HA -0.316 4.003 4.320 -0.001 0.000 0.213 395 K C 0.715 177.004 176.600 -0.519 0.000 1.051 395 K CA 2.311 57.849 56.287 -1.249 0.000 0.929 395 K CB 0.234 32.321 32.500 -0.688 0.000 0.715 395 K HN 0.659 nan 8.250 nan 0.000 0.451 396 E N -0.374 119.663 120.200 -0.272 0.000 2.152 396 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 396 E C 1.933 178.460 176.600 -0.121 0.000 0.983 396 E CA 1.568 57.871 56.400 -0.161 0.000 0.818 396 E CB -0.224 29.408 29.700 -0.113 0.000 0.758 396 E HN 0.336 nan 8.360 nan 0.000 0.467 397 T N 0.608 115.139 114.554 -0.040 0.000 2.746 397 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 397 T C 1.297 176.105 174.700 0.179 0.000 1.039 397 T CA 1.126 63.299 62.100 0.121 0.000 1.142 397 T CB -0.349 68.631 68.868 0.186 0.000 0.866 397 T HN 0.406 nan 8.240 nan 0.000 0.444 398 W N 2.219 123.478 121.300 -0.068 0.000 2.379 398 W HA -0.078 4.581 4.660 -0.001 0.000 0.307 398 W C 1.656 178.211 176.519 0.059 0.000 1.200 398 W CA 1.167 58.506 57.345 -0.009 0.000 1.297 398 W CB -0.146 29.240 29.460 -0.123 0.000 1.140 398 W HN 0.395 nan 8.180 nan 0.000 0.507 399 E N -0.386 119.818 120.200 0.006 0.000 2.274 399 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 399 E C 1.948 178.343 176.600 -0.341 0.000 0.996 399 E CA 1.609 57.971 56.400 -0.062 0.000 0.840 399 E CB -0.207 29.464 29.700 -0.048 0.000 0.772 399 E HN 0.155 nan 8.360 nan 0.000 0.491 400 T N -0.150 114.110 114.554 -0.490 0.000 2.904 400 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 400 T C 0.721 174.833 174.700 -0.980 0.000 1.059 400 T CA 1.183 62.728 62.100 -0.925 0.000 1.137 400 T CB -0.135 67.851 68.868 -1.471 0.000 0.879 400 T HN 0.431 nan 8.240 nan 0.000 0.467 401 W N -0.158 120.991 121.300 -0.252 0.000 2.324 401 W HA 0.398 5.060 4.660 0.003 0.000 0.316 401 W C 1.563 177.806 176.519 -0.460 0.000 0.927 401 W CA -1.793 55.359 57.345 -0.321 0.000 1.438 401 W CB -0.875 28.518 29.460 -0.112 0.000 1.085 401 W HN 0.212 nan 8.180 nan 0.000 0.532 402 W N 1.904 122.877 121.300 -0.546 0.000 2.342 402 W HA -0.167 4.492 4.660 -0.001 0.000 0.297 402 W C 1.397 177.727 176.519 -0.314 0.000 1.213 402 W CA 2.209 59.125 57.345 -0.716 0.000 1.251 402 W CB -1.786 26.718 29.460 -1.594 0.000 1.136 402 W HN 0.035 nan 8.180 nan 0.000 0.526 403 T N -1.109 112.753 114.554 -1.154 0.000 3.163 403 T HA -0.119 4.230 4.350 -0.001 0.000 0.260 403 T C 1.334 175.856 174.700 -0.297 0.000 1.156 403 T CA 1.484 63.073 62.100 -0.852 0.000 1.072 403 T CB -0.307 67.822 68.868 -1.231 0.000 0.937 403 T HN 0.161 nan 8.240 nan 0.000 0.528 404 E N 0.660 120.573 120.200 -0.479 0.000 2.385 404 E HA 0.086 4.435 4.350 -0.001 0.000 0.194 404 E C -0.017 176.192 176.600 -0.652 0.000 1.013 404 E CA 0.419 56.466 56.400 -0.588 0.000 0.866 404 E CB -0.033 29.146 29.700 -0.868 0.000 0.832 404 E HN 0.868 nan 8.360 nan 0.000 0.500 405 Y N -1.466 118.901 120.300 0.113 0.000 2.721 405 Y HA 0.258 4.808 4.550 -0.000 0.000 0.251 405 Y C -0.318 175.658 175.900 0.127 0.000 1.136 405 Y CA -0.955 57.197 58.100 0.087 0.000 1.142 405 Y CB 0.063 38.539 38.460 0.026 0.000 1.212 405 Y HN 0.017 nan 8.280 nan 0.000 0.565 406 W N 2.520 123.900 121.300 0.135 0.000 2.417 406 W HA 0.337 4.996 4.660 -0.001 0.000 0.317 406 W C -0.368 176.209 176.519 0.097 0.000 1.121 406 W CA -0.117 57.344 57.345 0.193 0.000 1.208 406 W CB 1.780 31.473 29.460 0.388 0.000 1.253 406 W HN 0.280 nan 8.180 nan 0.000 0.533 407 Q N 3.056 122.532 119.800 -0.540 0.000 2.126 407 Q HA 0.232 4.572 4.340 -0.001 0.000 0.233 407 Q C 0.581 176.344 176.000 -0.395 0.000 0.788 407 Q CA -0.165 55.447 55.803 -0.320 0.000 0.968 407 Q CB 1.270 29.814 28.738 -0.324 0.000 1.163 407 Q HN 0.398 nan 8.270 nan 0.000 0.471 408 A N 0.639 122.983 122.820 -0.795 0.000 2.425 408 A HA 0.265 4.585 4.320 -0.001 0.000 0.242 408 A C 1.075 178.527 177.584 -0.219 0.000 1.077 408 A CA 0.453 52.000 52.037 -0.818 0.000 0.781 408 A CB 0.251 18.154 19.000 -1.829 0.000 1.020 408 A HN 0.314 nan 8.150 nan 0.000 0.494 409 T N -1.504 112.860 114.554 -0.316 0.000 3.086 409 T HA 0.190 4.539 4.350 -0.001 0.000 0.250 409 T C 0.324 175.131 174.700 0.179 0.000 1.074 409 T CA -0.075 62.022 62.100 -0.005 0.000 0.988 409 T CB -0.388 68.490 68.868 0.017 0.000 0.988 409 T HN 0.693 nan 8.240 nan 0.000 0.530 410 W N 0.435 122.024 121.300 0.482 0.000 2.762 410 W HA 0.779 5.438 4.660 -0.001 0.000 0.355 410 W C -1.312 175.523 176.519 0.527 0.000 1.124 410 W CA -1.902 55.711 57.345 0.447 0.000 1.141 410 W CB 0.826 30.570 29.460 0.473 0.000 1.432 410 W HN -0.131 nan 8.180 nan 0.000 0.586 411 I N 2.697 123.720 120.570 0.755 0.000 2.548 411 I HA 0.225 4.394 4.170 -0.001 0.000 0.287 411 I C -2.169 174.114 176.117 0.278 0.000 1.103 411 I CA -2.104 59.456 61.300 0.434 0.000 1.049 411 I CB 2.291 40.336 38.000 0.073 0.000 1.232 411 I HN -0.023 nan 8.210 nan 0.000 0.429 412 P HA 0.266 nan 4.420 nan 0.000 0.279 412 P C -0.877 176.339 177.300 -0.140 0.000 1.276 412 P CA -0.448 62.755 63.100 0.171 0.000 0.801 412 P CB 0.984 32.941 31.700 0.428 0.000 1.127 413 E N 0.142 120.289 120.200 -0.088 0.000 2.354 413 E HA 0.271 4.621 4.350 -0.001 0.000 0.269 413 E C -0.475 176.058 176.600 -0.111 0.000 1.036 413 E CA 0.278 56.531 56.400 -0.245 0.000 0.876 413 E CB 0.358 29.968 29.700 -0.150 0.000 1.009 413 E HN 0.464 nan 8.360 nan 0.000 0.416 414 W N 0.896 122.080 121.300 -0.194 0.000 3.075 414 W HA 0.549 5.210 4.660 0.001 0.000 0.334 414 W C -0.839 175.363 176.519 -0.528 0.000 1.243 414 W CA -1.085 56.054 57.345 -0.343 0.000 1.170 414 W CB 0.218 29.357 29.460 -0.535 0.000 1.452 414 W HN 0.505 nan 8.180 nan 0.000 0.572 415 E N 0.312 120.347 120.200 -0.275 0.000 2.456 415 E HA 0.763 5.113 4.350 -0.001 0.000 0.276 415 E C -1.857 174.298 176.600 -0.741 0.000 0.981 415 E CA -1.148 54.970 56.400 -0.471 0.000 0.814 415 E CB 2.462 32.054 29.700 -0.180 0.000 1.382 415 E HN 0.310 nan 8.360 nan 0.000 0.459 416 F N 0.709 120.641 119.950 -0.031 0.000 2.482 416 F HA 0.533 5.060 4.527 -0.001 0.000 0.331 416 F C -0.088 175.697 175.800 -0.025 0.000 1.115 416 F CA -1.000 56.957 58.000 -0.071 0.000 0.955 416 F CB 2.171 41.131 39.000 -0.068 0.000 1.136 416 F HN 0.436 nan 8.300 nan 0.000 0.452 417 V N 0.385 120.382 119.914 0.139 0.000 2.914 417 V HA 0.609 4.729 4.120 -0.001 0.000 0.314 417 V C -0.995 175.154 176.094 0.092 0.000 1.084 417 V CA -1.040 61.316 62.300 0.094 0.000 0.963 417 V CB 2.149 34.009 31.823 0.061 0.000 1.025 417 V HN 0.771 nan 8.190 nan 0.000 0.432 418 N N 0.913 119.658 118.700 0.074 0.000 2.678 418 N HA 0.181 4.920 4.740 -0.001 0.000 0.231 418 N C -0.020 175.523 175.510 0.055 0.000 1.038 418 N CA -0.251 52.836 53.050 0.062 0.000 0.932 418 N CB 0.743 39.261 38.487 0.052 0.000 1.176 418 N HN 0.790 nan 8.380 nan 0.000 0.511 419 T N 3.818 118.408 114.554 0.059 0.000 2.849 419 T HA 0.067 4.417 4.350 -0.001 0.000 0.289 419 T C -1.315 173.407 174.700 0.037 0.000 1.010 419 T CA -0.224 61.908 62.100 0.053 0.000 1.161 419 T CB 0.358 69.260 68.868 0.057 0.000 0.989 419 T HN 0.525 nan 8.240 nan 0.000 0.523 420 P HA 0.399 nan 4.420 nan 0.000 0.332 420 P C -2.501 174.796 177.300 -0.005 0.000 1.298 420 P CA -1.239 61.870 63.100 0.016 0.000 0.755 420 P CB -0.044 31.669 31.700 0.022 0.000 1.465 421 P HA 0.279 nan 4.420 nan 0.000 0.214 421 P C 0.118 177.358 177.300 -0.100 0.000 1.807 421 P CA 0.179 63.251 63.100 -0.047 0.000 0.921 421 P CB -0.515 31.162 31.700 -0.038 0.000 1.835 422 L N -0.741 120.420 121.223 -0.104 0.000 2.959 422 L HA 0.161 4.501 4.340 -0.001 0.000 0.259 422 L C 1.859 178.669 176.870 -0.101 0.000 1.185 422 L CA -0.157 54.551 54.840 -0.221 0.000 0.998 422 L CB 0.436 42.377 42.059 -0.196 0.000 1.337 422 L HN -0.171 nan 8.230 nan 0.000 0.555 423 V N 0.957 120.860 119.914 -0.018 0.000 2.346 423 V HA -0.231 3.889 4.120 -0.001 0.000 0.244 423 V C 2.495 178.619 176.094 0.050 0.000 1.037 423 V CA 2.026 64.370 62.300 0.074 0.000 1.029 423 V CB -0.474 31.358 31.823 0.015 0.000 0.663 423 V HN 0.596 nan 8.190 nan 0.000 0.454 424 K N 1.039 121.410 120.400 -0.048 0.000 2.360 424 K HA -0.082 4.238 4.320 -0.001 0.000 0.201 424 K C 1.705 178.248 176.600 -0.096 0.000 1.046 424 K CA 1.452 57.705 56.287 -0.057 0.000 0.945 424 K CB -0.492 31.968 32.500 -0.067 0.000 0.750 424 K HN 0.403 nan 8.250 nan 0.000 0.464 425 L N -0.543 120.508 121.223 -0.287 0.000 2.622 425 L HA 0.027 4.367 4.340 -0.001 0.000 0.233 425 L C 0.558 177.048 176.870 -0.634 0.000 1.156 425 L CA 0.383 54.869 54.840 -0.590 0.000 0.866 425 L CB -0.358 40.908 42.059 -1.322 0.000 0.980 425 L HN 0.301 nan 8.230 nan 0.000 0.448 426 W N -2.401 118.900 121.300 0.002 0.000 2.467 426 W HA 0.278 4.937 4.660 -0.001 0.000 0.369 426 W C 0.202 176.831 176.519 0.184 0.000 0.938 426 W CA -0.590 56.826 57.345 0.118 0.000 1.845 426 W CB 0.206 29.716 29.460 0.085 0.000 1.167 426 W HN -0.136 nan 8.180 nan 0.000 0.558 427 Y N 0.000 120.380 120.300 0.133 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.153 58.100 0.089 0.000 1.940 427 Y CB 0.000 38.516 38.460 0.093 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758