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 2b5j_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 0.000 177.337 177.300 0.061 0.000 1.155 1 P CA 0.000 63.144 63.100 0.074 0.000 0.800 1 P CB 0.000 31.748 31.700 0.081 0.000 0.726 2 I N 0.108 120.713 120.570 0.058 0.000 2.825 2 I HA 0.300 4.470 4.170 -0.000 0.000 0.312 2 I C -0.479 175.669 176.117 0.052 0.000 1.558 2 I CA 0.064 61.394 61.300 0.050 0.000 0.779 2 I CB 1.148 39.171 38.000 0.039 0.000 2.082 2 I HN 0.297 nan 8.210 nan 0.000 0.587 3 S N 2.965 118.703 115.700 0.064 0.000 2.652 3 S HA 0.513 4.983 4.470 -0.000 0.000 0.252 3 S C -2.624 172.020 174.600 0.074 0.000 1.219 3 S CA -0.968 57.272 58.200 0.066 0.000 1.151 3 S CB 0.780 64.025 63.200 0.074 0.000 1.080 3 S HN 0.054 nan 8.310 nan 0.000 0.481 4 P HA 0.221 nan 4.420 nan 0.000 0.263 4 P C -0.672 176.671 177.300 0.071 0.000 1.276 4 P CA 0.188 63.327 63.100 0.066 0.000 0.986 4 P CB -0.110 31.622 31.700 0.054 0.000 1.105 5 I N 1.294 121.915 120.570 0.085 0.000 2.577 5 I HA 0.180 4.350 4.170 -0.000 0.000 0.300 5 I C 1.237 177.405 176.117 0.086 0.000 0.990 5 I CA -0.898 60.456 61.300 0.090 0.000 1.283 5 I CB 1.049 39.117 38.000 0.114 0.000 1.411 5 I HN 0.280 nan 8.210 nan 0.000 0.515 6 E N 2.037 122.284 120.200 0.079 0.000 2.425 6 E HA 0.021 4.371 4.350 -0.000 0.000 0.258 6 E C -0.470 176.184 176.600 0.089 0.000 1.151 6 E CA -0.097 56.349 56.400 0.076 0.000 0.958 6 E CB 0.719 30.459 29.700 0.067 0.000 0.968 6 E HN 0.618 nan 8.360 nan 0.000 0.451 7 T N -0.433 114.174 114.554 0.088 0.000 2.788 7 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 7 T C -0.313 174.453 174.700 0.110 0.000 1.009 7 T CA -0.983 61.178 62.100 0.100 0.000 0.949 7 T CB 0.820 69.745 68.868 0.095 0.000 0.946 7 T HN 0.165 nan 8.240 nan 0.000 0.453 8 V N 6.812 126.804 119.914 0.131 0.000 2.479 8 V HA 0.121 4.241 4.120 -0.000 0.000 0.284 8 V C -1.842 174.367 176.094 0.192 0.000 0.981 8 V CA -0.837 61.568 62.300 0.176 0.000 1.139 8 V CB -0.710 31.259 31.823 0.243 0.000 0.947 8 V HN 0.787 nan 8.190 nan 0.000 0.468 9 P HA 0.203 nan 4.420 nan 0.000 0.267 9 P C -0.626 176.835 177.300 0.268 0.000 1.205 9 P CA 0.135 63.337 63.100 0.172 0.000 0.765 9 P CB 0.682 32.467 31.700 0.140 0.000 0.828 10 V N 3.674 123.663 119.914 0.125 0.000 2.628 10 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 10 V C 0.042 176.214 176.094 0.130 0.000 1.045 10 V CA -0.688 61.634 62.300 0.036 0.000 0.905 10 V CB 1.719 33.024 31.823 -0.863 0.000 0.997 10 V HN 0.526 nan 8.190 nan 0.000 0.436 11 K N 3.997 124.550 120.400 0.254 0.000 2.468 11 K HA 0.761 5.081 4.320 -0.000 0.000 0.252 11 K C -0.961 175.754 176.600 0.191 0.000 0.932 11 K CA -0.905 55.507 56.287 0.209 0.000 0.794 11 K CB 2.156 34.761 32.500 0.175 0.000 1.241 11 K HN 0.500 nan 8.250 nan 0.000 0.428 12 L N 1.045 122.316 121.223 0.080 0.000 2.464 12 L HA 0.318 4.658 4.340 -0.000 0.000 0.224 12 L C 1.243 178.090 176.870 -0.038 0.000 1.219 12 L CA -0.595 54.258 54.840 0.021 0.000 0.831 12 L CB -0.393 41.583 42.059 -0.139 0.000 1.284 12 L HN 0.927 nan 8.230 nan 0.000 0.522 13 K N -0.058 120.269 120.400 -0.120 0.000 2.181 13 K HA 0.240 4.560 4.320 -0.000 0.000 0.239 13 K C -2.316 174.099 176.600 -0.308 0.000 1.073 13 K CA -0.952 55.059 56.287 -0.461 0.000 0.839 13 K CB -1.688 30.579 32.500 -0.388 0.000 1.116 13 K HN 0.493 nan 8.250 nan 0.000 0.518 14 P HA 0.254 nan 4.420 nan 0.000 0.271 14 P C 0.387 177.634 177.300 -0.088 0.000 1.226 14 P CA 1.143 64.137 63.100 -0.176 0.000 0.765 14 P CB 0.766 32.370 31.700 -0.160 0.000 0.835 15 G N 2.486 111.256 108.800 -0.049 0.000 2.395 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.300 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.300 15 G C -0.133 174.762 174.900 -0.008 0.000 0.998 15 G CA 0.066 45.158 45.100 -0.015 0.000 1.046 15 G HN 0.476 nan 8.290 nan 0.000 0.513 16 M N -0.117 119.471 119.600 -0.020 0.000 2.528 16 M HA 0.676 5.156 4.480 -0.000 0.000 0.321 16 M C -0.583 175.714 176.300 -0.005 0.000 1.153 16 M CA -1.037 54.255 55.300 -0.012 0.000 0.951 16 M CB 1.946 34.527 32.600 -0.033 0.000 1.705 16 M HN 0.189 nan 8.290 nan 0.000 0.451 17 D N 1.846 122.259 120.400 0.023 0.000 2.457 17 D HA 0.644 5.284 4.640 -0.000 0.000 0.240 17 D C 0.025 176.346 176.300 0.036 0.000 1.041 17 D CA -0.106 53.940 54.000 0.078 0.000 0.861 17 D CB 1.646 42.547 40.800 0.168 0.000 1.394 17 D HN 0.821 nan 8.370 nan 0.000 0.473 18 G N 2.005 110.786 108.800 -0.032 0.000 3.026 18 G HA2 0.114 4.074 3.960 -0.000 0.000 0.232 18 G HA3 0.114 4.074 3.960 -0.000 0.000 0.232 18 G C -2.136 172.808 174.900 0.073 0.000 1.241 18 G CA -0.680 44.237 45.100 -0.304 0.000 0.858 18 G HN 0.515 nan 8.290 nan 0.000 0.592 19 P HA 0.331 nan 4.420 nan 0.000 0.284 19 P C -1.002 176.421 177.300 0.205 0.000 1.253 19 P CA -0.415 62.755 63.100 0.116 0.000 0.800 19 P CB 1.426 33.170 31.700 0.073 0.000 0.961 20 K N 1.797 122.276 120.400 0.132 0.000 2.842 20 K HA 0.356 4.676 4.320 -0.000 0.000 0.176 20 K C -0.782 175.828 176.600 0.017 0.000 1.080 20 K CA -0.486 55.849 56.287 0.079 0.000 0.954 20 K CB 1.102 33.633 32.500 0.052 0.000 1.203 20 K HN 0.213 nan 8.250 nan 0.000 0.611 21 V N 1.679 121.593 119.914 0.001 0.000 2.547 21 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 21 V C 0.264 176.275 176.094 -0.138 0.000 1.040 21 V CA -1.189 61.079 62.300 -0.053 0.000 0.913 21 V CB 1.309 33.125 31.823 -0.012 0.000 0.992 21 V HN 0.529 nan 8.190 nan 0.000 0.449 22 K N 2.768 123.022 120.400 -0.244 0.000 2.382 22 K HA 0.220 4.540 4.320 -0.000 0.000 0.275 22 K C -0.241 176.070 176.600 -0.481 0.000 1.009 22 K CA -0.451 55.628 56.287 -0.347 0.000 0.970 22 K CB 0.843 33.084 32.500 -0.431 0.000 0.934 22 K HN 0.536 nan 8.250 nan 0.000 0.479 23 Q N 3.682 123.268 119.800 -0.357 0.000 2.377 23 Q HA 0.094 4.434 4.340 -0.000 0.000 0.249 23 Q C -1.218 174.597 176.000 -0.309 0.000 1.005 23 Q CA -0.345 55.273 55.803 -0.309 0.000 0.912 23 Q CB 0.229 28.862 28.738 -0.176 0.000 1.223 23 Q HN 0.582 nan 8.270 nan 0.000 0.459 24 W N 5.585 126.822 121.300 -0.104 0.000 2.226 24 W HA 0.092 4.752 4.660 -0.000 0.000 0.352 24 W C -1.541 174.911 176.519 -0.111 0.000 1.277 24 W CA -0.872 56.440 57.345 -0.055 0.000 1.305 24 W CB -0.341 29.147 29.460 0.048 0.000 1.193 24 W HN 0.464 nan 8.180 nan 0.000 0.596 25 P HA 0.226 nan 4.420 nan 0.000 0.280 25 P C -0.747 176.546 177.300 -0.012 0.000 1.244 25 P CA 0.114 63.234 63.100 0.032 0.000 0.784 25 P CB 1.033 32.748 31.700 0.025 0.000 0.913 26 L N 1.753 122.936 121.223 -0.068 0.000 2.299 26 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 26 L C 1.006 177.803 176.870 -0.121 0.000 1.012 26 L CA -0.844 53.927 54.840 -0.115 0.000 0.816 26 L CB 0.999 42.970 42.059 -0.147 0.000 1.355 26 L HN 0.253 nan 8.230 nan 0.000 0.457 27 T N -1.224 113.242 114.554 -0.146 0.000 2.913 27 T HA 0.046 4.396 4.350 -0.000 0.000 0.287 27 T C 0.907 175.535 174.700 -0.120 0.000 1.008 27 T CA -0.430 61.597 62.100 -0.121 0.000 1.067 27 T CB 1.694 70.493 68.868 -0.114 0.000 0.996 27 T HN 0.678 nan 8.240 nan 0.000 0.513 28 E N 1.131 121.280 120.200 -0.085 0.000 2.085 28 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 28 E C 1.927 178.466 176.600 -0.102 0.000 0.994 28 E CA 1.526 57.879 56.400 -0.079 0.000 0.801 28 E CB 0.046 29.718 29.700 -0.048 0.000 0.743 28 E HN 0.807 nan 8.360 nan 0.000 0.453 29 E N 0.609 120.755 120.200 -0.089 0.000 2.048 29 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 29 E C 1.968 178.395 176.600 -0.288 0.000 1.021 29 E CA 1.892 58.235 56.400 -0.094 0.000 0.825 29 E CB 0.015 29.720 29.700 0.007 0.000 0.756 29 E HN 0.175 nan 8.360 nan 0.000 0.454 30 K N -0.074 120.090 120.400 -0.393 0.000 2.147 30 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 30 K C 2.238 178.601 176.600 -0.395 0.000 1.049 30 K CA 1.230 57.160 56.287 -0.595 0.000 0.936 30 K CB -0.143 32.063 32.500 -0.491 0.000 0.722 30 K HN 0.223 nan 8.250 nan 0.000 0.446 31 I N 1.713 122.135 120.570 -0.247 0.000 2.076 31 I HA -0.338 3.832 4.170 -0.000 0.000 0.237 31 I C 2.156 178.171 176.117 -0.171 0.000 1.059 31 I CA 1.548 62.744 61.300 -0.174 0.000 1.317 31 I CB -0.219 37.712 38.000 -0.115 0.000 1.037 31 I HN 0.078 nan 8.210 nan 0.000 0.398 32 K N 0.733 121.042 120.400 -0.152 0.000 2.107 32 K HA -0.288 4.032 4.320 -0.000 0.000 0.211 32 K C 2.135 178.645 176.600 -0.149 0.000 1.049 32 K CA 1.763 57.981 56.287 -0.115 0.000 0.927 32 K CB -0.509 31.942 32.500 -0.081 0.000 0.714 32 K HN 0.419 nan 8.250 nan 0.000 0.452 33 A N 1.783 124.430 122.820 -0.289 0.000 1.829 33 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 33 A C 2.228 179.678 177.584 -0.222 0.000 1.207 33 A CA 1.585 53.402 52.037 -0.365 0.000 0.622 33 A CB -1.010 17.411 19.000 -0.965 0.000 0.846 33 A HN 0.190 nan 8.150 nan 0.000 0.447 34 L N -0.315 120.757 121.223 -0.251 0.000 2.034 34 L HA -0.285 4.055 4.340 -0.000 0.000 0.217 34 L C 2.539 179.351 176.870 -0.098 0.000 1.077 34 L CA 1.767 56.512 54.840 -0.157 0.000 0.769 34 L CB -1.051 40.916 42.059 -0.153 0.000 0.890 34 L HN 0.310 nan 8.230 nan 0.000 0.435 35 V N -0.220 119.648 119.914 -0.077 0.000 2.233 35 V HA -0.378 3.742 4.120 -0.000 0.000 0.252 35 V C 2.468 178.544 176.094 -0.031 0.000 1.063 35 V CA 2.373 64.658 62.300 -0.026 0.000 1.032 35 V CB -0.703 31.106 31.823 -0.023 0.000 0.645 35 V HN 0.498 nan 8.190 nan 0.000 0.446 36 E N -0.251 119.926 120.200 -0.038 0.000 2.031 36 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 36 E C 2.213 178.795 176.600 -0.030 0.000 0.994 36 E CA 1.732 58.119 56.400 -0.021 0.000 0.800 36 E CB -0.278 29.420 29.700 -0.003 0.000 0.752 36 E HN 0.587 nan 8.360 nan 0.000 0.447 37 I N 1.045 121.591 120.570 -0.038 0.000 2.113 37 I HA -0.389 3.781 4.170 -0.000 0.000 0.242 37 I C 2.648 178.710 176.117 -0.092 0.000 1.064 37 I CA 1.100 62.378 61.300 -0.038 0.000 1.320 37 I CB -0.612 37.367 38.000 -0.035 0.000 1.028 37 I HN 0.262 nan 8.210 nan 0.000 0.406 38 C N 0.391 119.595 119.300 -0.161 0.000 2.429 38 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 38 C C 3.003 177.844 174.990 -0.249 0.000 1.262 38 C CA 1.505 60.324 59.018 -0.331 0.000 1.733 38 C CB -1.277 26.133 27.740 -0.550 0.000 2.010 38 C HN 0.536 nan 8.230 nan 0.000 0.483 39 T N 0.442 114.935 114.554 -0.103 0.000 2.822 39 T HA -0.205 4.144 4.350 -0.000 0.000 0.270 39 T C 1.623 176.307 174.700 -0.028 0.000 1.064 39 T CA 1.849 63.937 62.100 -0.019 0.000 1.131 39 T CB -0.220 68.654 68.868 0.010 0.000 0.858 39 T HN 0.568 nan 8.240 nan 0.000 0.483 40 E N 1.067 121.239 120.200 -0.046 0.000 2.033 40 E HA 0.080 4.430 4.350 -0.000 0.000 0.189 40 E C 2.196 178.769 176.600 -0.046 0.000 0.979 40 E CA 0.848 57.231 56.400 -0.028 0.000 0.802 40 E CB -0.306 29.388 29.700 -0.010 0.000 0.763 40 E HN 0.459 nan 8.360 nan 0.000 0.449 41 M N 0.251 119.797 119.600 -0.089 0.000 2.106 41 M HA -0.215 4.264 4.480 -0.000 0.000 0.259 41 M C 2.350 178.588 176.300 -0.105 0.000 1.068 41 M CA 2.071 57.295 55.300 -0.126 0.000 1.100 41 M CB -0.534 31.948 32.600 -0.196 0.000 1.351 41 M HN 0.165 nan 8.290 nan 0.000 0.404 42 E N 1.050 121.194 120.200 -0.094 0.000 2.110 42 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 42 E C 2.007 178.605 176.600 -0.003 0.000 0.988 42 E CA 1.355 57.747 56.400 -0.014 0.000 0.804 42 E CB -0.000 29.745 29.700 0.076 0.000 0.745 42 E HN 0.422 nan 8.360 nan 0.000 0.458 43 K N 0.198 120.592 120.400 -0.009 0.000 2.211 43 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 43 K C 1.209 177.808 176.600 -0.002 0.000 1.050 43 K CA 1.404 57.691 56.287 0.000 0.000 0.945 43 K CB 0.169 32.670 32.500 0.002 0.000 0.732 43 K HN 0.160 nan 8.250 nan 0.000 0.451 44 E N -1.275 118.916 120.200 -0.015 0.000 2.474 44 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 44 E C 0.725 177.316 176.600 -0.016 0.000 1.039 44 E CA 0.326 56.721 56.400 -0.010 0.000 0.881 44 E CB 0.750 30.442 29.700 -0.012 0.000 0.970 44 E HN 0.519 nan 8.360 nan 0.000 0.486 45 G N 2.111 110.900 108.800 -0.019 0.000 2.245 45 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.264 45 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.264 45 G C 1.027 175.909 174.900 -0.029 0.000 0.985 45 G CA 0.821 45.915 45.100 -0.011 0.000 0.625 45 G HN 0.279 nan 8.290 nan 0.000 0.536 46 K N 0.043 120.393 120.400 -0.083 0.000 2.160 46 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 46 K C 1.580 178.139 176.600 -0.069 0.000 1.047 46 K CA 1.630 57.835 56.287 -0.136 0.000 0.930 46 K CB -0.136 32.143 32.500 -0.369 0.000 0.720 46 K HN 0.878 nan 8.250 nan 0.000 0.450 47 I N -4.316 116.198 120.570 -0.094 0.000 3.264 47 I HA 0.431 4.601 4.170 -0.000 0.000 0.315 47 I C -1.043 175.087 176.117 0.022 0.000 1.154 47 I CA -1.012 60.235 61.300 -0.088 0.000 0.962 47 I CB 2.602 40.470 38.000 -0.220 0.000 1.265 47 I HN -0.307 nan 8.210 nan 0.000 0.463 48 S N 0.678 116.422 115.700 0.073 0.000 2.579 48 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 48 S C -1.123 173.472 174.600 -0.008 0.000 1.141 48 S CA -0.976 57.265 58.200 0.069 0.000 0.843 48 S CB 2.122 65.319 63.200 -0.005 0.000 1.122 48 S HN 0.527 nan 8.310 nan 0.000 0.468 49 K N 1.442 121.753 120.400 -0.149 0.000 2.174 49 K HA 0.565 4.885 4.320 -0.000 0.000 0.275 49 K C -0.423 176.025 176.600 -0.252 0.000 1.015 49 K CA -0.272 55.790 56.287 -0.375 0.000 0.933 49 K CB 0.558 32.829 32.500 -0.382 0.000 1.025 49 K HN 0.492 nan 8.250 nan 0.000 0.463 50 I N -1.049 119.350 120.570 -0.285 0.000 3.100 50 I HA 0.519 4.689 4.170 -0.000 0.000 0.312 50 I C 0.686 176.689 176.117 -0.190 0.000 1.063 50 I CA -1.193 59.983 61.300 -0.208 0.000 1.031 50 I CB 1.448 39.326 38.000 -0.204 0.000 1.243 50 I HN 0.548 nan 8.210 nan 0.000 0.483 51 G N 0.567 109.276 108.800 -0.152 0.000 2.568 51 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 51 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 51 G C -2.058 172.759 174.900 -0.139 0.000 1.347 51 G CA -1.075 43.944 45.100 -0.135 0.000 1.039 51 G HN 0.545 nan 8.290 nan 0.000 0.523 52 P HA 0.058 nan 4.420 nan 0.000 0.249 52 P C 0.895 178.116 177.300 -0.133 0.000 1.229 52 P CA 0.404 63.428 63.100 -0.127 0.000 0.788 52 P CB 0.439 32.072 31.700 -0.111 0.000 1.072 53 E N -0.346 119.778 120.200 -0.127 0.000 2.512 53 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 53 E C -0.022 176.478 176.600 -0.168 0.000 1.083 53 E CA 0.121 56.441 56.400 -0.133 0.000 0.873 53 E CB -0.661 28.974 29.700 -0.108 0.000 0.897 53 E HN 0.086 nan 8.360 nan 0.000 0.514 54 N N 2.345 120.940 118.700 -0.175 0.000 2.609 54 N HA 0.120 4.860 4.740 -0.000 0.000 0.234 54 N C -1.689 173.670 175.510 -0.252 0.000 1.001 54 N CA -1.799 51.134 53.050 -0.194 0.000 0.926 54 N CB 1.558 39.966 38.487 -0.131 0.000 1.130 54 N HN -0.070 nan 8.380 nan 0.000 0.510 55 P HA -0.057 nan 4.420 nan 0.000 0.222 55 P C -0.054 177.038 177.300 -0.346 0.000 1.153 55 P CA 0.659 63.506 63.100 -0.421 0.000 0.798 55 P CB 0.155 31.521 31.700 -0.557 0.000 0.796 56 Y N 1.202 121.458 120.300 -0.074 0.000 2.457 56 Y HA 0.316 4.866 4.550 -0.000 0.000 0.341 56 Y C 1.101 176.964 175.900 -0.062 0.000 1.240 56 Y CA 0.071 58.143 58.100 -0.047 0.000 1.437 56 Y CB -0.221 38.222 38.460 -0.029 0.000 1.328 56 Y HN 0.008 nan 8.280 nan 0.000 0.588 57 N N -0.754 118.036 118.700 0.150 0.000 2.647 57 N HA 0.375 5.115 4.740 -0.000 0.000 0.259 57 N C -2.047 173.488 175.510 0.041 0.000 1.098 57 N CA -0.453 52.629 53.050 0.052 0.000 0.984 57 N CB 1.267 39.743 38.487 -0.019 0.000 1.683 57 N HN 0.544 nan 8.380 nan 0.000 0.501 58 T N 3.278 117.850 114.554 0.031 0.000 2.841 58 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 58 T C -2.784 171.897 174.700 -0.031 0.000 0.991 58 T CA -1.010 61.080 62.100 -0.017 0.000 0.966 58 T CB 1.780 70.585 68.868 -0.105 0.000 0.962 58 T HN 0.322 nan 8.240 nan 0.000 0.438 59 P HA 0.160 nan 4.420 nan 0.000 0.264 59 P C -0.644 176.570 177.300 -0.145 0.000 1.179 59 P CA -0.318 62.739 63.100 -0.071 0.000 0.763 59 P CB 0.310 32.087 31.700 0.129 0.000 0.806 60 V N 0.290 119.992 119.914 -0.354 0.000 2.789 60 V HA 0.737 4.857 4.120 -0.000 0.000 0.311 60 V C -0.902 174.819 176.094 -0.622 0.000 1.073 60 V CA -0.798 61.313 62.300 -0.314 0.000 0.921 60 V CB 1.633 33.338 31.823 -0.197 0.000 1.009 60 V HN 0.254 nan 8.190 nan 0.000 0.426 61 F N 1.356 121.295 119.950 -0.018 0.000 2.654 61 F HA 0.977 5.503 4.527 -0.000 0.000 0.334 61 F C 0.430 176.162 175.800 -0.114 0.000 1.078 61 F CA -0.482 57.462 58.000 -0.093 0.000 0.986 61 F CB 2.075 40.981 39.000 -0.156 0.000 1.362 61 F HN 0.903 nan 8.300 nan 0.000 0.498 62 A N 1.435 124.277 122.820 0.035 0.000 2.371 62 A HA 0.916 5.236 4.320 -0.000 0.000 0.311 62 A C -0.944 176.724 177.584 0.140 0.000 1.068 62 A CA -0.537 51.482 52.037 -0.031 0.000 0.744 62 A CB 1.056 19.823 19.000 -0.388 0.000 1.239 62 A HN 0.789 nan 8.150 nan 0.000 0.435 63 I N -2.035 118.731 120.570 0.326 0.000 3.352 63 I HA 0.683 4.853 4.170 -0.000 0.000 0.316 63 I C -1.111 175.219 176.117 0.355 0.000 1.214 63 I CA -1.244 60.266 61.300 0.350 0.000 0.934 63 I CB 2.230 40.338 38.000 0.179 0.000 1.310 63 I HN 0.434 nan 8.210 nan 0.000 0.475 64 K N 1.475 121.934 120.400 0.099 0.000 2.450 64 K HA 0.437 4.757 4.320 -0.000 0.000 0.257 64 K C -0.144 176.431 176.600 -0.043 0.000 0.953 64 K CA -0.674 55.577 56.287 -0.061 0.000 0.844 64 K CB 2.498 34.817 32.500 -0.302 0.000 1.103 64 K HN 0.524 nan 8.250 nan 0.000 0.429 65 K N 1.659 122.039 120.400 -0.035 0.000 1.968 65 K HA -0.040 4.280 4.320 -0.000 0.000 0.215 65 K C 0.207 176.751 176.600 -0.092 0.000 1.040 65 K CA 1.298 57.546 56.287 -0.065 0.000 0.959 65 K CB 0.114 32.572 32.500 -0.069 0.000 0.740 65 K HN 0.262 nan 8.250 nan 0.000 0.443 66 K N 1.689 122.034 120.400 -0.091 0.000 3.192 66 K HA -0.020 4.300 4.320 -0.000 0.000 0.269 66 K C -0.461 176.088 176.600 -0.086 0.000 1.270 66 K CA 0.584 56.817 56.287 -0.090 0.000 1.249 66 K CB 0.019 32.467 32.500 -0.086 0.000 1.528 66 K HN 0.396 nan 8.250 nan 0.000 0.360 67 D N -1.179 119.165 120.400 -0.093 0.000 2.601 67 D HA -0.274 4.366 4.640 -0.000 0.000 0.180 67 D C -0.347 175.867 176.300 -0.143 0.000 1.213 67 D CA 1.786 55.721 54.000 -0.108 0.000 1.112 67 D CB -0.893 39.863 40.800 -0.073 0.000 1.132 67 D HN 0.231 nan 8.370 nan 0.000 0.418 68 S N -0.580 115.047 115.700 -0.121 0.000 2.549 68 S HA -0.068 4.402 4.470 -0.000 0.000 0.299 68 S C 1.546 176.044 174.600 -0.170 0.000 1.280 68 S CA 1.105 59.233 58.200 -0.119 0.000 1.029 68 S CB 0.277 63.422 63.200 -0.092 0.000 0.729 68 S HN 0.671 nan 8.310 nan 0.000 0.466 69 T N -1.316 113.159 114.554 -0.131 0.000 3.163 69 T HA 0.092 4.442 4.350 -0.000 0.000 0.260 69 T C 0.357 174.951 174.700 -0.177 0.000 1.156 69 T CA 0.657 62.670 62.100 -0.145 0.000 1.072 69 T CB -0.104 68.716 68.868 -0.081 0.000 0.937 69 T HN 0.289 nan 8.240 nan 0.000 0.528 70 K N -0.034 120.261 120.400 -0.176 0.000 2.480 70 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 70 K C -1.273 175.257 176.600 -0.116 0.000 0.990 70 K CA -0.782 55.435 56.287 -0.118 0.000 0.857 70 K CB 1.594 34.107 32.500 0.022 0.000 1.384 70 K HN 0.260 nan 8.250 nan 0.000 0.446 71 W N 0.864 122.155 121.300 -0.015 0.000 2.298 71 W HA 0.512 5.172 4.660 -0.000 0.000 0.358 71 W C 0.565 177.081 176.519 -0.006 0.000 1.241 71 W CA -0.646 56.690 57.345 -0.015 0.000 1.385 71 W CB 0.463 29.912 29.460 -0.018 0.000 1.225 71 W HN 0.039 nan 8.180 nan 0.000 0.654 72 R N 1.104 121.782 120.500 0.296 0.000 2.750 72 R HA 0.354 4.694 4.340 -0.000 0.000 0.281 72 R C -0.918 175.471 176.300 0.149 0.000 0.972 72 R CA -1.455 54.747 56.100 0.170 0.000 0.912 72 R CB 1.869 32.242 30.300 0.122 0.000 1.187 72 R HN 0.479 nan 8.270 nan 0.000 0.464 73 K N 2.114 122.577 120.400 0.105 0.000 2.227 73 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 73 K C -0.873 175.796 176.600 0.115 0.000 1.041 73 K CA -0.561 55.763 56.287 0.062 0.000 0.905 73 K CB 0.731 33.225 32.500 -0.009 0.000 1.068 73 K HN 0.318 nan 8.250 nan 0.000 0.470 74 L N 6.213 127.526 121.223 0.150 0.000 2.337 74 L HA 0.291 4.630 4.340 -0.000 0.000 0.269 74 L C -1.347 175.681 176.870 0.264 0.000 1.018 74 L CA -0.568 54.408 54.840 0.227 0.000 0.876 74 L CB 1.341 43.561 42.059 0.269 0.000 1.236 74 L HN 0.369 nan 8.230 nan 0.000 0.436 75 V N 3.564 123.588 119.914 0.183 0.000 2.555 75 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 75 V C 0.291 176.474 176.094 0.149 0.000 1.044 75 V CA -0.264 62.065 62.300 0.047 0.000 1.026 75 V CB 1.255 32.994 31.823 -0.139 0.000 0.981 75 V HN 0.704 nan 8.190 nan 0.000 0.480 76 D N 3.851 124.352 120.400 0.169 0.000 2.741 76 D HA 0.179 4.819 4.640 -0.000 0.000 0.233 76 D C 0.533 176.928 176.300 0.157 0.000 1.160 76 D CA -0.348 53.809 54.000 0.261 0.000 1.003 76 D CB -0.363 40.722 40.800 0.475 0.000 1.064 76 D HN 0.406 nan 8.370 nan 0.000 0.503 77 F N 0.775 120.872 119.950 0.245 0.000 2.708 77 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 77 F C 2.095 178.013 175.800 0.198 0.000 1.289 77 F CA 0.184 58.318 58.000 0.224 0.000 1.444 77 F CB -0.202 38.966 39.000 0.280 0.000 1.086 77 F HN 0.200 nan 8.300 nan 0.000 0.528 78 R N -0.167 120.500 120.500 0.278 0.000 2.120 78 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 78 R C 2.085 178.481 176.300 0.160 0.000 1.123 78 R CA 1.403 57.611 56.100 0.179 0.000 0.975 78 R CB -0.049 30.284 30.300 0.055 0.000 0.866 78 R HN 0.219 nan 8.270 nan 0.000 0.446 79 E N 0.566 120.865 120.200 0.164 0.000 2.042 79 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 79 E C 1.674 178.370 176.600 0.160 0.000 0.974 79 E CA 0.535 57.015 56.400 0.133 0.000 0.806 79 E CB -0.217 29.548 29.700 0.108 0.000 0.769 79 E HN 0.089 nan 8.360 nan 0.000 0.451 80 L N 1.138 122.487 121.223 0.210 0.000 2.189 80 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 80 L C 1.452 178.490 176.870 0.279 0.000 1.097 80 L CA 1.659 56.618 54.840 0.199 0.000 0.764 80 L CB -0.681 41.540 42.059 0.270 0.000 0.900 80 L HN 0.111 nan 8.230 nan 0.000 0.436 81 N N 0.443 119.337 118.700 0.323 0.000 2.028 81 N HA -0.187 4.553 4.740 -0.000 0.000 0.194 81 N C 1.679 177.320 175.510 0.218 0.000 1.050 81 N CA 1.905 55.133 53.050 0.296 0.000 0.848 81 N CB -0.333 38.290 38.487 0.227 0.000 1.038 81 N HN 0.429 nan 8.380 nan 0.000 0.423 82 K N 0.732 121.230 120.400 0.164 0.000 2.127 82 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 82 K C 1.569 178.283 176.600 0.190 0.000 1.047 82 K CA 1.183 57.555 56.287 0.141 0.000 0.927 82 K CB -0.193 32.370 32.500 0.104 0.000 0.716 82 K HN 0.204 nan 8.250 nan 0.000 0.450 83 R N 0.533 121.137 120.500 0.174 0.000 2.325 83 R HA 0.010 4.350 4.340 -0.000 0.000 0.214 83 R C 1.100 177.520 176.300 0.199 0.000 0.961 83 R CA 1.042 57.232 56.100 0.149 0.000 1.086 83 R CB 0.141 30.469 30.300 0.047 0.000 1.037 83 R HN 0.442 nan 8.270 nan 0.000 0.493 84 T N -4.972 109.766 114.554 0.307 0.000 3.579 84 T HA -0.141 4.209 4.350 -0.000 0.000 0.182 84 T C 1.427 176.405 174.700 0.463 0.000 0.819 84 T CA -0.470 61.853 62.100 0.372 0.000 0.959 84 T CB -0.464 68.610 68.868 0.344 0.000 1.037 84 T HN -0.045 nan 8.240 nan 0.000 0.303 85 Q N 1.829 121.813 119.800 0.305 0.000 2.522 85 Q HA -0.199 4.141 4.340 -0.000 0.000 0.216 85 Q C 0.940 177.049 176.000 0.182 0.000 0.986 85 Q CA 1.658 57.595 55.803 0.223 0.000 0.901 85 Q CB -0.839 27.870 28.738 -0.049 0.000 0.954 85 Q HN 0.604 nan 8.270 nan 0.000 0.502 86 D N -0.885 119.617 120.400 0.170 0.000 2.352 86 D HA -0.035 4.605 4.640 -0.000 0.000 0.232 86 D C -0.421 175.608 176.300 -0.451 0.000 1.055 86 D CA 0.206 54.150 54.000 -0.094 0.000 0.891 86 D CB -0.072 40.686 40.800 -0.070 0.000 0.897 86 D HN 0.234 nan 8.370 nan 0.000 0.529 87 F N -1.748 118.312 119.950 0.182 0.000 2.802 87 F HA 0.236 4.763 4.527 -0.000 0.000 0.346 87 F C -0.395 175.395 175.800 -0.017 0.000 1.229 87 F CA -0.558 57.504 58.000 0.102 0.000 1.142 87 F CB 0.338 39.425 39.000 0.146 0.000 1.146 87 F HN -0.094 nan 8.300 nan 0.000 0.510 88 W N 0.507 121.812 121.300 0.008 0.000 0.830 88 W HA 0.323 4.983 4.660 -0.000 0.000 0.261 88 W C 0.912 177.352 176.519 -0.132 0.000 0.827 88 W CA -0.728 56.573 57.345 -0.074 0.000 1.701 88 W CB 0.113 29.496 29.460 -0.129 0.000 1.057 88 W HN 0.070 nan 8.180 nan 0.000 0.445 89 E N -1.004 119.174 120.200 -0.037 0.000 2.633 89 E HA 0.136 4.486 4.350 -0.000 0.000 0.222 89 E C 0.393 176.922 176.600 -0.118 0.000 0.899 89 E CA 0.432 56.781 56.400 -0.085 0.000 1.292 89 E CB 0.865 30.492 29.700 -0.122 0.000 1.257 89 E HN 0.029 nan 8.360 nan 0.000 0.626 90 V N 0.464 120.289 119.914 -0.148 0.000 3.668 90 V HA -0.004 4.116 4.120 -0.000 0.000 0.199 90 V C 1.778 177.760 176.094 -0.187 0.000 1.241 90 V CA 0.497 62.711 62.300 -0.144 0.000 1.308 90 V CB 0.018 31.765 31.823 -0.127 0.000 1.411 90 V HN 0.054 nan 8.190 nan 0.000 0.535 91 Q N 0.008 119.643 119.800 -0.276 0.000 2.268 91 Q HA -0.118 4.222 4.340 -0.000 0.000 0.210 91 Q C 1.365 177.107 176.000 -0.430 0.000 0.988 91 Q CA 1.612 57.169 55.803 -0.410 0.000 0.883 91 Q CB 0.072 28.393 28.738 -0.696 0.000 0.911 91 Q HN 0.499 nan 8.270 nan 0.000 0.430 92 L N -1.507 119.494 121.223 -0.370 0.000 3.520 92 L HA 0.244 4.583 4.340 -0.000 0.000 0.323 92 L C 0.465 177.266 176.870 -0.115 0.000 1.246 92 L CA -0.589 54.111 54.840 -0.233 0.000 1.085 92 L CB 0.685 42.609 42.059 -0.225 0.000 1.477 92 L HN 0.084 nan 8.230 nan 0.000 0.624 93 G N 1.787 110.523 108.800 -0.107 0.000 2.382 93 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.239 93 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.239 93 G C -0.212 174.678 174.900 -0.017 0.000 0.948 93 G CA 0.183 45.249 45.100 -0.057 0.000 0.908 93 G HN 0.214 nan 8.290 nan 0.000 0.415 94 I N 5.165 125.746 120.570 0.019 0.000 2.328 94 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 94 I C -1.469 174.739 176.117 0.151 0.000 1.012 94 I CA -1.822 59.531 61.300 0.087 0.000 1.195 94 I CB 1.792 39.852 38.000 0.099 0.000 1.350 94 I HN 0.415 nan 8.210 nan 0.000 0.464 95 P HA 0.038 nan 4.420 nan 0.000 0.271 95 P C -1.004 176.316 177.300 0.033 0.000 1.216 95 P CA 0.033 63.180 63.100 0.080 0.000 0.776 95 P CB 0.691 32.412 31.700 0.036 0.000 0.881 96 H N 4.233 123.201 119.070 -0.171 0.000 2.641 96 H HA 0.312 4.868 4.556 -0.000 0.000 0.295 96 H C -1.835 173.297 175.328 -0.327 0.000 1.070 96 H CA -2.003 53.754 56.048 -0.485 0.000 1.257 96 H CB 0.369 29.913 29.762 -0.363 0.000 1.393 96 H HN 0.229 nan 8.280 nan 0.000 0.464 97 P HA 0.041 nan 4.420 nan 0.000 0.264 97 P C 0.230 177.128 177.300 -0.671 0.000 1.236 97 P CA -0.046 62.740 63.100 -0.523 0.000 0.811 97 P CB 0.867 32.364 31.700 -0.337 0.000 0.840 98 A N 3.418 126.005 122.820 -0.388 0.000 2.264 98 A HA 0.130 4.450 4.320 -0.000 0.000 0.207 98 A C 1.836 179.317 177.584 -0.172 0.000 1.196 98 A CA 1.126 53.018 52.037 -0.242 0.000 0.778 98 A CB -0.669 18.291 19.000 -0.068 0.000 0.779 98 A HN 0.614 nan 8.150 nan 0.000 0.483 99 G N -1.411 107.281 108.800 -0.180 0.000 3.062 99 G HA2 0.224 4.184 3.960 -0.000 0.000 0.228 99 G HA3 0.224 4.184 3.960 -0.000 0.000 0.228 99 G C 1.088 175.925 174.900 -0.104 0.000 1.094 99 G CA 0.541 45.572 45.100 -0.114 0.000 0.782 99 G HN 0.390 nan 8.290 nan 0.000 0.541 100 L N 1.999 123.146 121.223 -0.128 0.000 2.131 100 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 100 L C 2.636 179.466 176.870 -0.068 0.000 1.092 100 L CA 2.245 57.047 54.840 -0.062 0.000 0.759 100 L CB -0.414 41.629 42.059 -0.027 0.000 0.903 100 L HN 0.387 nan 8.230 nan 0.000 0.435 101 K N -0.967 119.378 120.400 -0.091 0.000 2.362 101 K HA -0.147 4.173 4.320 -0.000 0.000 0.200 101 K C 1.766 178.265 176.600 -0.167 0.000 1.046 101 K CA 1.306 57.520 56.287 -0.122 0.000 0.952 101 K CB -0.311 32.145 32.500 -0.073 0.000 0.753 101 K HN 0.307 nan 8.250 nan 0.000 0.466 102 K N 0.777 121.106 120.400 -0.118 0.000 2.305 102 K HA 0.053 4.373 4.320 -0.000 0.000 0.199 102 K C 0.581 177.122 176.600 -0.099 0.000 1.047 102 K CA 0.245 56.471 56.287 -0.101 0.000 0.976 102 K CB 0.157 32.614 32.500 -0.071 0.000 0.765 102 K HN -0.010 nan 8.250 nan 0.000 0.474 103 K N 1.279 121.626 120.400 -0.089 0.000 2.170 103 K HA -0.044 4.276 4.320 -0.000 0.000 0.241 103 K C 1.035 177.577 176.600 -0.098 0.000 1.071 103 K CA 0.753 57.002 56.287 -0.063 0.000 0.822 103 K CB 0.248 32.735 32.500 -0.023 0.000 1.097 103 K HN -0.049 nan 8.250 nan 0.000 0.522 104 K N -0.251 120.108 120.400 -0.069 0.000 2.365 104 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 104 K C -0.137 176.444 176.600 -0.032 0.000 1.079 104 K CA 0.265 56.507 56.287 -0.076 0.000 0.979 104 K CB 0.673 33.134 32.500 -0.065 0.000 0.929 104 K HN 0.232 nan 8.250 nan 0.000 0.523 105 S N 1.103 116.760 115.700 -0.072 0.000 2.776 105 S HA 0.278 4.748 4.470 -0.000 0.000 0.284 105 S C -0.938 173.574 174.600 -0.146 0.000 1.160 105 S CA -0.708 57.401 58.200 -0.151 0.000 1.051 105 S CB 2.061 65.039 63.200 -0.370 0.000 1.037 105 S HN -0.132 nan 8.310 nan 0.000 0.485 106 V N 3.701 123.546 119.914 -0.116 0.000 2.333 106 V HA 0.451 4.571 4.120 -0.000 0.000 0.274 106 V C 0.320 176.452 176.094 0.064 0.000 1.028 106 V CA -0.400 61.929 62.300 0.049 0.000 0.851 106 V CB 1.152 33.021 31.823 0.077 0.000 1.000 106 V HN 0.811 nan 8.190 nan 0.000 0.456 107 T N 4.304 118.967 114.554 0.181 0.000 2.907 107 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 107 T C -0.196 174.530 174.700 0.042 0.000 1.004 107 T CA -0.400 61.789 62.100 0.148 0.000 1.063 107 T CB 1.901 70.926 68.868 0.263 0.000 0.992 107 T HN 0.345 nan 8.240 nan 0.000 0.483 108 V N 4.049 123.957 119.914 -0.011 0.000 2.378 108 V HA 0.430 4.550 4.120 -0.000 0.000 0.288 108 V C -0.336 175.654 176.094 -0.173 0.000 1.016 108 V CA -0.768 61.388 62.300 -0.241 0.000 0.840 108 V CB 1.042 32.645 31.823 -0.367 0.000 0.994 108 V HN 0.672 nan 8.190 nan 0.000 0.431 109 L N 3.436 124.560 121.223 -0.164 0.000 2.307 109 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 109 L C -0.278 176.517 176.870 -0.125 0.000 1.023 109 L CA -0.574 54.196 54.840 -0.116 0.000 0.810 109 L CB 1.874 43.888 42.059 -0.075 0.000 1.231 109 L HN 0.580 nan 8.230 nan 0.000 0.423 110 D N 1.886 122.205 120.400 -0.134 0.000 2.336 110 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 110 D C 0.608 176.812 176.300 -0.160 0.000 1.213 110 D CA -0.317 53.597 54.000 -0.142 0.000 0.870 110 D CB 1.306 42.011 40.800 -0.157 0.000 1.076 110 D HN 0.318 nan 8.370 nan 0.000 0.483 111 V N 1.545 121.348 119.914 -0.186 0.000 3.477 111 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 111 V C 1.964 177.733 176.094 -0.541 0.000 1.433 111 V CA 0.373 62.512 62.300 -0.268 0.000 1.052 111 V CB 0.221 31.943 31.823 -0.169 0.000 0.895 111 V HN 0.526 nan 8.190 nan 0.000 0.438 112 G N 0.413 108.896 108.800 -0.528 0.000 2.605 112 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.222 112 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.222 112 G C 1.088 175.445 174.900 -0.906 0.000 1.092 112 G CA 1.324 45.965 45.100 -0.764 0.000 0.730 112 G HN 0.546 nan 8.290 nan 0.000 0.588 113 D N 0.101 120.092 120.400 -0.682 0.000 2.363 113 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 113 D C 2.515 178.508 176.300 -0.513 0.000 1.020 113 D CA 0.616 54.233 54.000 -0.639 0.000 0.892 113 D CB 0.254 40.826 40.800 -0.380 0.000 0.900 113 D HN 0.357 nan 8.370 nan 0.000 0.531 114 A N 0.186 122.620 122.820 -0.643 0.000 1.854 114 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 114 A C 1.819 179.117 177.584 -0.477 0.000 1.192 114 A CA 0.760 52.478 52.037 -0.531 0.000 0.611 114 A CB -1.068 17.499 19.000 -0.722 0.000 0.832 114 A HN 0.308 nan 8.150 nan 0.000 0.442 115 Y N -1.155 118.758 120.300 -0.644 0.000 2.038 115 Y HA -0.366 4.184 4.550 -0.000 0.000 0.266 115 Y C 2.122 178.037 175.900 0.025 0.000 1.220 115 Y CA 1.025 58.904 58.100 -0.368 0.000 1.107 115 Y CB -0.826 37.502 38.460 -0.221 0.000 0.932 115 Y HN 0.313 nan 8.280 nan 0.000 0.500 116 F N 0.823 120.806 119.950 0.055 0.000 2.457 116 F HA -0.248 4.279 4.527 -0.000 0.000 0.294 116 F C 2.291 178.132 175.800 0.069 0.000 1.078 116 F CA 1.118 59.161 58.000 0.072 0.000 1.484 116 F CB -1.320 37.712 39.000 0.052 0.000 1.115 116 F HN 0.152 nan 8.300 nan 0.000 0.603 117 S N -2.020 113.821 115.700 0.236 0.000 2.468 117 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 117 S C 0.629 175.337 174.600 0.180 0.000 1.051 117 S CA -0.126 58.184 58.200 0.183 0.000 0.943 117 S CB -0.464 62.838 63.200 0.170 0.000 0.810 117 S HN -0.085 nan 8.310 nan 0.000 0.509 118 V N 5.644 125.677 119.914 0.197 0.000 2.455 118 V HA 0.332 4.452 4.120 -0.000 0.000 0.273 118 V C -2.142 174.050 176.094 0.164 0.000 1.045 118 V CA -2.001 60.414 62.300 0.192 0.000 0.976 118 V CB 0.273 32.230 31.823 0.222 0.000 0.993 118 V HN 0.333 nan 8.190 nan 0.000 0.475 119 P HA 0.173 nan 4.420 nan 0.000 0.271 119 P C -0.659 176.719 177.300 0.130 0.000 1.218 119 P CA -0.411 62.764 63.100 0.125 0.000 0.780 119 P CB 1.416 33.178 31.700 0.104 0.000 0.901 120 L N 2.473 123.777 121.223 0.134 0.000 2.343 120 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 120 L C 0.251 177.196 176.870 0.124 0.000 1.056 120 L CA -0.440 54.483 54.840 0.139 0.000 0.804 120 L CB 0.417 42.577 42.059 0.167 0.000 1.203 120 L HN 0.273 nan 8.230 nan 0.000 0.440 121 D N 2.158 122.628 120.400 0.116 0.000 2.502 121 D HA -0.096 4.544 4.640 -0.000 0.000 0.249 121 D C 1.053 177.435 176.300 0.137 0.000 1.188 121 D CA 0.426 54.496 54.000 0.117 0.000 0.890 121 D CB 0.918 41.780 40.800 0.104 0.000 1.140 121 D HN 0.645 nan 8.370 nan 0.000 0.505 122 E N 3.013 123.272 120.200 0.098 0.000 2.147 122 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 122 E C 0.800 177.435 176.600 0.058 0.000 1.005 122 E CA 1.832 58.274 56.400 0.069 0.000 0.810 122 E CB 0.013 29.742 29.700 0.049 0.000 0.736 122 E HN 0.547 nan 8.360 nan 0.000 0.460 123 D N -1.017 119.437 120.400 0.089 0.000 2.312 123 D HA -0.113 4.527 4.640 -0.000 0.000 0.211 123 D C 1.393 177.754 176.300 0.101 0.000 0.964 123 D CA 0.587 54.635 54.000 0.079 0.000 0.877 123 D CB -0.224 40.645 40.800 0.114 0.000 0.924 123 D HN 0.280 nan 8.370 nan 0.000 0.515 124 F N 1.565 121.512 119.950 -0.005 0.000 2.374 124 F HA 0.121 4.648 4.527 -0.000 0.000 0.291 124 F C 2.122 177.882 175.800 -0.068 0.000 1.084 124 F CA 0.220 58.255 58.000 0.058 0.000 1.413 124 F CB 0.166 39.153 39.000 -0.022 0.000 1.099 124 F HN -0.294 nan 8.300 nan 0.000 0.534 125 R N 1.208 121.708 120.500 -0.001 0.000 2.189 125 R HA -0.319 4.021 4.340 -0.000 0.000 0.252 125 R C 2.200 178.371 176.300 -0.215 0.000 1.134 125 R CA 2.562 58.627 56.100 -0.058 0.000 0.954 125 R CB -1.071 29.232 30.300 0.005 0.000 0.890 125 R HN 0.406 nan 8.270 nan 0.000 0.443 126 K N -0.138 120.067 120.400 -0.324 0.000 2.374 126 K HA -0.220 4.100 4.320 -0.000 0.000 0.202 126 K C 1.270 177.608 176.600 -0.437 0.000 1.044 126 K CA 2.001 58.075 56.287 -0.356 0.000 0.933 126 K CB -0.321 31.943 32.500 -0.393 0.000 0.745 126 K HN 0.316 nan 8.250 nan 0.000 0.474 127 Y N 1.719 121.702 120.300 -0.528 0.000 2.490 127 Y HA -0.006 4.544 4.550 -0.000 0.000 0.285 127 Y C 2.579 178.265 175.900 -0.357 0.000 1.117 127 Y CA 1.062 58.739 58.100 -0.705 0.000 1.262 127 Y CB -0.280 37.449 38.460 -1.219 0.000 1.043 127 Y HN 0.312 nan 8.280 nan 0.000 0.553 128 T N -1.495 113.013 114.554 -0.076 0.000 3.163 128 T HA 0.225 4.575 4.350 -0.000 0.000 0.260 128 T C 0.979 175.924 174.700 0.408 0.000 1.156 128 T CA 0.163 62.462 62.100 0.332 0.000 1.072 128 T CB -0.773 68.375 68.868 0.466 0.000 0.937 128 T HN 0.217 nan 8.240 nan 0.000 0.528 129 A N 1.747 124.653 122.820 0.143 0.000 2.546 129 A HA 0.493 4.813 4.320 -0.000 0.000 0.243 129 A C 0.074 177.685 177.584 0.044 0.000 1.063 129 A CA -0.430 51.609 52.037 0.004 0.000 0.757 129 A CB -0.650 18.316 19.000 -0.057 0.000 0.991 129 A HN 0.703 nan 8.150 nan 0.000 0.503 130 F N -0.233 119.723 119.950 0.010 0.000 2.654 130 F HA 0.881 5.408 4.527 -0.000 0.000 0.334 130 F C -0.122 175.664 175.800 -0.025 0.000 1.078 130 F CA -1.076 56.905 58.000 -0.031 0.000 0.986 130 F CB 1.422 40.397 39.000 -0.041 0.000 1.362 130 F HN 0.268 nan 8.300 nan 0.000 0.498 131 T N 2.269 116.874 114.554 0.086 0.000 2.949 131 T HA 0.475 4.825 4.350 -0.000 0.000 0.300 131 T C -0.554 174.189 174.700 0.070 0.000 0.988 131 T CA -0.403 61.691 62.100 -0.010 0.000 0.993 131 T CB 0.948 69.767 68.868 -0.081 0.000 0.984 131 T HN 0.553 nan 8.240 nan 0.000 0.442 132 I N 6.382 127.016 120.570 0.107 0.000 2.452 132 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 132 I C -1.667 174.443 176.117 -0.011 0.000 1.079 132 I CA -1.990 59.352 61.300 0.070 0.000 1.387 132 I CB 0.648 38.718 38.000 0.117 0.000 1.404 132 I HN 0.301 nan 8.210 nan 0.000 0.522 133 P HA 0.133 nan 4.420 nan 0.000 0.273 133 P C -0.606 176.659 177.300 -0.058 0.000 1.250 133 P CA -0.299 62.764 63.100 -0.062 0.000 0.793 133 P CB 0.891 32.546 31.700 -0.075 0.000 1.011 134 S N -0.259 115.406 115.700 -0.058 0.000 2.648 134 S HA 0.578 5.048 4.470 -0.000 0.000 0.305 134 S C 0.075 174.645 174.600 -0.050 0.000 1.094 134 S CA -0.547 57.622 58.200 -0.052 0.000 0.983 134 S CB 0.659 63.828 63.200 -0.050 0.000 1.101 134 S HN 0.246 nan 8.310 nan 0.000 0.514 135 I N 2.540 123.083 120.570 -0.045 0.000 2.385 135 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 135 I C 1.204 177.300 176.117 -0.035 0.000 0.988 135 I CA -0.074 61.201 61.300 -0.041 0.000 1.265 135 I CB 0.440 38.416 38.000 -0.039 0.000 1.388 135 I HN 0.818 nan 8.210 nan 0.000 0.480 136 N N 4.693 123.373 118.700 -0.032 0.000 2.678 136 N HA -0.313 4.427 4.740 -0.000 0.000 0.249 136 N C 0.344 175.836 175.510 -0.030 0.000 1.119 136 N CA 0.777 53.811 53.050 -0.027 0.000 0.718 136 N CB -0.459 38.015 38.487 -0.023 0.000 1.060 136 N HN 0.909 nan 8.380 nan 0.000 0.552 137 N N -0.594 118.085 118.700 -0.035 0.000 2.753 137 N HA -0.188 4.551 4.740 -0.000 0.000 0.251 137 N C 0.543 176.030 175.510 -0.038 0.000 1.097 137 N CA 1.707 54.734 53.050 -0.038 0.000 0.786 137 N CB -0.896 37.569 38.487 -0.036 0.000 1.137 137 N HN 0.687 nan 8.380 nan 0.000 0.566 138 E N -0.246 119.933 120.200 -0.036 0.000 1.987 138 E HA -0.155 4.195 4.350 -0.000 0.000 0.214 138 E C 1.226 177.803 176.600 -0.039 0.000 1.012 138 E CA 2.103 58.483 56.400 -0.034 0.000 0.881 138 E CB -0.364 29.317 29.700 -0.032 0.000 0.806 138 E HN 0.663 nan 8.360 nan 0.000 0.516 139 T N -0.007 114.521 114.554 -0.042 0.000 2.788 139 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 139 T C -2.359 172.307 174.700 -0.056 0.000 0.984 139 T CA -1.619 60.452 62.100 -0.049 0.000 0.972 139 T CB 1.149 69.988 68.868 -0.048 0.000 1.039 139 T HN -0.051 nan 8.240 nan 0.000 0.530 140 P HA 0.366 nan 4.420 nan 0.000 0.290 140 P C 0.513 177.763 177.300 -0.083 0.000 1.275 140 P CA -0.324 62.731 63.100 -0.075 0.000 0.841 140 P CB 0.860 32.511 31.700 -0.081 0.000 1.042 141 G N 2.775 111.523 108.800 -0.087 0.000 2.614 141 G HA2 0.042 4.002 3.960 -0.000 0.000 0.229 141 G HA3 0.042 4.002 3.960 -0.000 0.000 0.229 141 G C 0.184 175.017 174.900 -0.112 0.000 1.232 141 G CA -0.404 44.643 45.100 -0.088 0.000 0.857 141 G HN 0.484 nan 8.290 nan 0.000 0.560 142 I N 1.596 122.109 120.570 -0.096 0.000 2.365 142 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 142 I C 0.366 176.332 176.117 -0.252 0.000 1.004 142 I CA -0.511 60.696 61.300 -0.156 0.000 1.311 142 I CB 1.069 39.043 38.000 -0.043 0.000 1.401 142 I HN 0.232 nan 8.210 nan 0.000 0.491 143 R N 6.281 126.514 120.500 -0.446 0.000 2.295 143 R HA 0.523 4.862 4.340 -0.000 0.000 0.324 143 R C -1.477 174.340 176.300 -0.805 0.000 0.968 143 R CA -0.709 55.085 56.100 -0.511 0.000 0.837 143 R CB 1.517 31.601 30.300 -0.359 0.000 1.133 143 R HN 0.443 nan 8.270 nan 0.000 0.450 144 Y N 0.447 120.315 120.300 -0.721 0.000 2.545 144 Y HA 0.326 4.876 4.550 -0.000 0.000 0.348 144 Y C 0.190 175.531 175.900 -0.931 0.000 1.002 144 Y CA -0.773 56.814 58.100 -0.855 0.000 1.039 144 Y CB 2.370 40.187 38.460 -1.072 0.000 1.271 144 Y HN 0.408 nan 8.280 nan 0.000 0.467 145 Q N 1.605 121.214 119.800 -0.318 0.000 2.345 145 Q HA 0.425 4.765 4.340 -0.000 0.000 0.275 145 Q C -2.015 173.955 176.000 -0.049 0.000 1.063 145 Q CA -0.853 54.864 55.803 -0.144 0.000 0.819 145 Q CB 1.799 30.469 28.738 -0.112 0.000 1.356 145 Q HN 0.730 nan 8.270 nan 0.000 0.418 146 Y N 2.131 122.535 120.300 0.174 0.000 2.397 146 Y HA 0.144 4.694 4.550 -0.000 0.000 0.335 146 Y C 0.952 176.902 175.900 0.082 0.000 1.213 146 Y CA 0.452 58.647 58.100 0.159 0.000 1.391 146 Y CB 0.830 39.411 38.460 0.201 0.000 1.293 146 Y HN 0.697 nan 8.280 nan 0.000 0.557 147 N N 0.724 119.562 118.700 0.230 0.000 2.171 147 N HA 0.107 4.846 4.740 -0.000 0.000 0.212 147 N C -0.939 174.667 175.510 0.160 0.000 1.184 147 N CA 0.355 53.492 53.050 0.145 0.000 0.888 147 N CB 1.028 39.564 38.487 0.082 0.000 1.038 147 N HN 0.355 nan 8.380 nan 0.000 0.517 148 V N -2.077 117.968 119.914 0.218 0.000 3.078 148 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 148 V C -0.042 176.175 176.094 0.205 0.000 1.138 148 V CA -1.216 61.199 62.300 0.192 0.000 1.007 148 V CB 1.855 33.774 31.823 0.161 0.000 1.045 148 V HN -0.116 nan 8.190 nan 0.000 0.432 149 L N 3.467 124.801 121.223 0.186 0.000 2.667 149 L HA 0.186 4.525 4.340 -0.000 0.000 0.278 149 L C -2.013 174.929 176.870 0.119 0.000 1.217 149 L CA -0.408 54.525 54.840 0.154 0.000 0.935 149 L CB -0.126 41.966 42.059 0.054 0.000 1.193 149 L HN 0.551 nan 8.230 nan 0.000 0.493 150 P HA 0.100 nan 4.420 nan 0.000 0.275 150 P C -0.010 177.292 177.300 0.004 0.000 1.266 150 P CA -0.479 62.415 63.100 -0.344 0.000 0.793 150 P CB 0.687 31.911 31.700 -0.793 0.000 1.074 151 Q N -0.034 119.849 119.800 0.138 0.000 2.063 151 Q HA 0.019 4.359 4.340 -0.000 0.000 0.194 151 Q C 2.197 178.350 176.000 0.254 0.000 0.974 151 Q CA 1.325 57.276 55.803 0.247 0.000 0.827 151 Q CB -0.933 27.949 28.738 0.240 0.000 0.902 151 Q HN 0.614 nan 8.270 nan 0.000 0.462 152 G N 0.163 109.214 108.800 0.418 0.000 2.586 152 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 152 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 152 G C -0.188 174.928 174.900 0.359 0.000 1.128 152 G CA -0.227 45.168 45.100 0.491 0.000 0.774 152 G HN 0.238 nan 8.290 nan 0.000 0.543 153 W N 1.838 122.994 121.300 -0.240 0.000 2.387 153 W HA 0.461 5.121 4.660 -0.000 0.000 0.310 153 W C 0.917 177.285 176.519 -0.252 0.000 1.181 153 W CA -1.680 55.399 57.345 -0.445 0.000 1.333 153 W CB 0.617 29.493 29.460 -0.973 0.000 1.286 153 W HN -0.065 nan 8.180 nan 0.000 0.455 154 K N 3.438 123.503 120.400 -0.557 0.000 2.589 154 K HA -0.077 4.243 4.320 -0.000 0.000 0.195 154 K C 1.793 177.782 176.600 -1.018 0.000 1.040 154 K CA 0.939 56.863 56.287 -0.606 0.000 0.950 154 K CB -0.018 32.286 32.500 -0.327 0.000 0.781 154 K HN 0.725 nan 8.250 nan 0.000 0.486 155 G N -0.100 107.345 108.800 -2.260 0.000 2.683 155 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.213 155 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.213 155 G C 1.418 175.405 174.900 -1.522 0.000 1.142 155 G CA -0.068 43.615 45.100 -2.362 0.000 0.793 155 G HN 0.128 nan 8.290 nan 0.000 0.534 156 S N 1.172 116.111 115.700 -1.268 0.000 2.338 156 S HA -0.020 4.450 4.470 -0.000 0.000 0.218 156 S C 0.428 174.517 174.600 -0.852 0.000 1.032 156 S CA 1.390 59.071 58.200 -0.866 0.000 0.999 156 S CB -0.461 62.239 63.200 -0.833 0.000 0.905 156 S HN 0.314 nan 8.310 nan 0.000 0.439 157 P HA -0.152 nan 4.420 nan 0.000 0.212 157 P C 1.420 178.635 177.300 -0.141 0.000 1.178 157 P CA 1.861 64.798 63.100 -0.271 0.000 0.915 157 P CB -0.376 31.260 31.700 -0.107 0.000 0.788 158 A N 0.510 123.223 122.820 -0.179 0.000 1.916 158 A HA -0.269 4.051 4.320 -0.000 0.000 0.224 158 A C 2.497 180.092 177.584 0.018 0.000 1.366 158 A CA 2.873 54.875 52.037 -0.058 0.000 0.692 158 A CB -1.899 17.100 19.000 -0.001 0.000 0.841 158 A HN 0.208 nan 8.150 nan 0.000 0.480 159 I N -2.659 117.912 120.570 0.002 0.000 2.226 159 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 159 I C 2.341 178.540 176.117 0.136 0.000 1.100 159 I CA 1.674 63.032 61.300 0.097 0.000 1.374 159 I CB -0.350 37.690 38.000 0.067 0.000 1.057 159 I HN 0.415 nan 8.210 nan 0.000 0.413 160 F N 1.540 121.454 119.950 -0.061 0.000 2.293 160 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 160 F C 2.556 178.388 175.800 0.054 0.000 1.086 160 F CA 1.290 59.312 58.000 0.036 0.000 1.375 160 F CB -0.552 38.530 39.000 0.137 0.000 1.045 160 F HN 0.093 nan 8.300 nan 0.000 0.516 161 Q N -0.226 119.623 119.800 0.081 0.000 2.268 161 Q HA -0.278 4.062 4.340 -0.000 0.000 0.213 161 Q C 2.054 177.998 176.000 -0.092 0.000 0.995 161 Q CA 2.081 57.886 55.803 0.002 0.000 0.901 161 Q CB -0.120 28.627 28.738 0.015 0.000 0.921 161 Q HN 0.453 nan 8.270 nan 0.000 0.421 162 S N -0.129 115.502 115.700 -0.115 0.000 2.355 162 S HA -0.130 4.340 4.470 -0.000 0.000 0.210 162 S C 1.899 176.355 174.600 -0.240 0.000 1.035 162 S CA 1.130 59.253 58.200 -0.129 0.000 1.011 162 S CB -0.540 62.612 63.200 -0.080 0.000 1.000 162 S HN 0.428 nan 8.310 nan 0.000 0.423 163 S N 1.447 116.915 115.700 -0.388 0.000 2.409 163 S HA -0.245 4.224 4.470 -0.000 0.000 0.237 163 S C 1.792 176.086 174.600 -0.511 0.000 1.060 163 S CA 1.808 59.703 58.200 -0.509 0.000 1.052 163 S CB -0.484 62.194 63.200 -0.870 0.000 0.871 163 S HN 0.311 nan 8.310 nan 0.000 0.465 164 M N 2.201 121.458 119.600 -0.571 0.000 2.218 164 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 164 M C 2.507 178.722 176.300 -0.141 0.000 1.081 164 M CA 2.509 57.653 55.300 -0.261 0.000 1.100 164 M CB -1.625 30.927 32.600 -0.079 0.000 1.258 164 M HN 0.445 nan 8.290 nan 0.000 0.438 165 T N -1.317 113.179 114.554 -0.097 0.000 2.792 165 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 165 T C 1.823 176.467 174.700 -0.092 0.000 1.059 165 T CA 2.048 64.111 62.100 -0.061 0.000 1.136 165 T CB -0.744 68.102 68.868 -0.038 0.000 0.846 165 T HN 0.570 nan 8.240 nan 0.000 0.489 166 K N 1.159 121.480 120.400 -0.132 0.000 1.963 166 K HA -0.034 4.286 4.320 -0.000 0.000 0.216 166 K C 2.337 178.786 176.600 -0.252 0.000 1.045 166 K CA 1.533 57.723 56.287 -0.162 0.000 0.954 166 K CB -0.510 31.905 32.500 -0.141 0.000 0.732 166 K HN 0.390 nan 8.250 nan 0.000 0.442 167 I N 1.657 122.068 120.570 -0.265 0.000 2.091 167 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 167 I C 2.108 178.099 176.117 -0.210 0.000 1.046 167 I CA 1.523 62.619 61.300 -0.340 0.000 1.306 167 I CB -0.343 37.571 38.000 -0.144 0.000 1.018 167 I HN 0.319 nan 8.210 nan 0.000 0.404 168 L N 0.538 121.703 121.223 -0.096 0.000 2.700 168 L HA -0.130 4.210 4.340 -0.000 0.000 0.240 168 L C 2.315 179.207 176.870 0.037 0.000 1.162 168 L CA 0.475 55.316 54.840 0.002 0.000 0.874 168 L CB -0.652 41.404 42.059 -0.004 0.000 1.001 168 L HN 0.418 nan 8.230 nan 0.000 0.447 169 E N 1.764 121.933 120.200 -0.051 0.000 2.033 169 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 169 E C -1.065 175.511 176.600 -0.040 0.000 0.979 169 E CA 0.415 56.786 56.400 -0.049 0.000 0.802 169 E CB -0.393 29.248 29.700 -0.099 0.000 0.763 169 E HN 0.274 nan 8.360 nan 0.000 0.449 170 P HA 0.035 nan 4.420 nan 0.000 0.228 170 P C -0.451 176.782 177.300 -0.111 0.000 1.748 170 P CA 0.390 63.429 63.100 -0.101 0.000 0.909 170 P CB -0.498 31.128 31.700 -0.123 0.000 1.882 171 F N 0.257 120.081 119.950 -0.210 0.000 2.656 171 F HA 0.232 4.759 4.527 -0.000 0.000 0.384 171 F C 1.530 177.265 175.800 -0.108 0.000 0.822 171 F CA 0.173 58.043 58.000 -0.217 0.000 0.994 171 F CB 0.409 39.258 39.000 -0.251 0.000 1.019 171 F HN -0.286 nan 8.300 nan 0.000 0.611 172 K N 0.981 121.467 120.400 0.144 0.000 2.418 172 K HA 0.001 4.321 4.320 -0.000 0.000 0.195 172 K C 1.725 178.307 176.600 -0.031 0.000 1.035 172 K CA 0.410 56.746 56.287 0.081 0.000 1.003 172 K CB 0.273 32.831 32.500 0.096 0.000 0.793 172 K HN 0.217 nan 8.250 nan 0.000 0.494 173 K N 1.617 121.983 120.400 -0.057 0.000 1.965 173 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 173 K C 1.940 178.466 176.600 -0.124 0.000 1.042 173 K CA 1.213 57.455 56.287 -0.075 0.000 0.950 173 K CB 0.067 32.524 32.500 -0.072 0.000 0.733 173 K HN 0.022 nan 8.250 nan 0.000 0.441 174 Q N 0.634 120.320 119.800 -0.191 0.000 1.858 174 Q HA -0.136 4.203 4.340 -0.000 0.000 0.240 174 Q C 0.247 176.095 176.000 -0.254 0.000 1.014 174 Q CA 1.364 57.024 55.803 -0.239 0.000 0.884 174 Q CB -0.302 28.230 28.738 -0.342 0.000 0.957 174 Q HN 0.390 nan 8.270 nan 0.000 0.419 175 N N 1.744 120.202 118.700 -0.403 0.000 2.402 175 N HA 0.037 4.777 4.740 -0.000 0.000 0.259 175 N C -1.916 173.506 175.510 -0.146 0.000 1.167 175 N CA -0.504 52.370 53.050 -0.293 0.000 0.949 175 N CB 1.150 39.383 38.487 -0.423 0.000 1.212 175 N HN 0.306 nan 8.380 nan 0.000 0.493 176 P HA 0.108 nan 4.420 nan 0.000 0.238 176 P C 0.104 177.396 177.300 -0.013 0.000 1.183 176 P CA 0.517 63.594 63.100 -0.039 0.000 0.813 176 P CB 0.711 32.386 31.700 -0.042 0.000 0.944 177 D N -0.024 120.367 120.400 -0.015 0.000 2.323 177 D HA 0.099 4.738 4.640 -0.000 0.000 0.209 177 D C 0.928 177.244 176.300 0.027 0.000 0.973 177 D CA 0.383 54.384 54.000 0.002 0.000 0.874 177 D CB -0.271 40.527 40.800 -0.003 0.000 0.930 177 D HN 0.217 nan 8.370 nan 0.000 0.521 178 I N 1.253 121.849 120.570 0.045 0.000 2.575 178 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 178 I C 0.248 176.422 176.117 0.096 0.000 1.085 178 I CA -0.649 60.706 61.300 0.090 0.000 1.403 178 I CB 1.036 39.123 38.000 0.145 0.000 1.409 178 I HN -0.204 nan 8.210 nan 0.000 0.557 179 V N 5.752 125.726 119.914 0.100 0.000 2.513 179 V HA 0.637 4.757 4.120 -0.000 0.000 0.299 179 V C -0.431 175.747 176.094 0.140 0.000 1.035 179 V CA -0.552 61.804 62.300 0.093 0.000 0.889 179 V CB 1.658 33.515 31.823 0.056 0.000 0.988 179 V HN 0.550 nan 8.190 nan 0.000 0.440 180 I N 5.608 126.269 120.570 0.152 0.000 2.493 180 I HA 0.374 4.544 4.170 -0.000 0.000 0.279 180 I C -1.237 175.039 176.117 0.266 0.000 1.045 180 I CA -0.512 60.905 61.300 0.194 0.000 1.106 180 I CB 1.309 39.395 38.000 0.144 0.000 1.216 180 I HN 0.729 nan 8.210 nan 0.000 0.459 181 Y N 5.791 126.185 120.300 0.157 0.000 2.323 181 Y HA 0.392 4.942 4.550 -0.000 0.000 0.331 181 Y C -0.181 175.862 175.900 0.237 0.000 1.092 181 Y CA -0.882 57.307 58.100 0.147 0.000 1.150 181 Y CB 1.468 39.981 38.460 0.087 0.000 1.200 181 Y HN 0.598 nan 8.280 nan 0.000 0.472 182 Q N 6.520 126.250 119.800 -0.117 0.000 2.341 182 Q HA 0.277 4.617 4.340 -0.000 0.000 0.268 182 Q C -2.275 173.446 176.000 -0.464 0.000 1.013 182 Q CA -0.746 54.975 55.803 -0.136 0.000 0.798 182 Q CB 0.915 29.684 28.738 0.051 0.000 1.253 182 Q HN 0.832 nan 8.270 nan 0.000 0.457 183 Y N 7.629 127.684 120.300 -0.409 0.000 2.646 183 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 183 Y C 0.021 175.935 175.900 0.023 0.000 1.004 183 Y CA -0.399 57.501 58.100 -0.334 0.000 1.301 183 Y CB 0.383 38.565 38.460 -0.462 0.000 1.093 183 Y HN 0.985 nan 8.280 nan 0.000 0.530 184 M N 0.891 120.527 119.600 0.060 0.000 7.319 184 M HA -0.369 4.111 4.480 -0.000 0.000 0.546 184 M C 0.160 176.645 176.300 0.309 0.000 0.480 184 M CA 1.927 57.343 55.300 0.194 0.000 1.311 184 M CB -1.004 31.815 32.600 0.365 0.000 0.421 184 M HN 0.545 nan 8.290 nan 0.000 0.519 185 D N 1.035 121.617 120.400 0.303 0.000 2.349 185 D HA 0.094 4.734 4.640 -0.000 0.000 0.215 185 D C -0.289 176.057 176.300 0.077 0.000 1.016 185 D CA 0.686 54.761 54.000 0.125 0.000 0.870 185 D CB 0.036 40.873 40.800 0.061 0.000 0.917 185 D HN 0.362 nan 8.370 nan 0.000 0.524 186 D N 1.192 121.724 120.400 0.221 0.000 2.193 186 D HA 0.257 4.897 4.640 -0.000 0.000 0.244 186 D C -0.158 176.288 176.300 0.243 0.000 1.064 186 D CA -0.521 53.593 54.000 0.190 0.000 0.845 186 D CB 2.360 43.360 40.800 0.333 0.000 1.148 186 D HN -0.115 nan 8.370 nan 0.000 0.464 187 L N 2.205 123.481 121.223 0.089 0.000 2.322 187 L HA 0.298 4.638 4.340 -0.000 0.000 0.279 187 L C -1.019 175.934 176.870 0.138 0.000 1.036 187 L CA -0.623 54.309 54.840 0.154 0.000 0.807 187 L CB 0.755 42.845 42.059 0.051 0.000 1.226 187 L HN 0.294 nan 8.230 nan 0.000 0.433 188 Y N 3.462 123.828 120.300 0.109 0.000 2.748 188 Y HA 0.335 4.885 4.550 -0.000 0.000 0.359 188 Y C -0.191 175.800 175.900 0.151 0.000 1.030 188 Y CA -1.027 57.165 58.100 0.154 0.000 1.169 188 Y CB 0.851 39.441 38.460 0.217 0.000 1.127 188 Y HN 0.204 nan 8.280 nan 0.000 0.644 189 V N 1.357 121.392 119.914 0.201 0.000 2.421 189 V HA 0.472 4.592 4.120 -0.000 0.000 0.271 189 V C 0.856 177.080 176.094 0.217 0.000 1.031 189 V CA -0.285 62.119 62.300 0.172 0.000 1.032 189 V CB 0.072 31.949 31.823 0.090 0.000 1.009 189 V HN 0.725 nan 8.190 nan 0.000 0.477 190 G N 3.504 112.425 108.800 0.201 0.000 2.416 190 G HA2 0.718 4.677 3.960 -0.000 0.000 0.329 190 G HA3 0.718 4.677 3.960 -0.000 0.000 0.329 190 G C -0.338 174.667 174.900 0.176 0.000 1.173 190 G CA 0.075 45.288 45.100 0.187 0.000 0.929 190 G HN 1.082 nan 8.290 nan 0.000 0.475 191 S N -0.075 115.751 115.700 0.211 0.000 2.705 191 S HA 0.578 5.048 4.470 -0.000 0.000 0.280 191 S C -0.790 173.880 174.600 0.117 0.000 1.174 191 S CA -0.736 57.577 58.200 0.188 0.000 0.823 191 S CB 2.366 65.749 63.200 0.305 0.000 1.162 191 S HN 0.307 nan 8.310 nan 0.000 0.487 192 D N 0.275 120.727 120.400 0.087 0.000 2.500 192 D HA 0.320 4.960 4.640 -0.000 0.000 0.217 192 D C 0.412 176.738 176.300 0.043 0.000 1.159 192 D CA -0.029 53.993 54.000 0.038 0.000 0.828 192 D CB 0.241 41.048 40.800 0.013 0.000 1.039 192 D HN 0.454 nan 8.370 nan 0.000 0.512 193 L N 1.305 122.581 121.223 0.089 0.000 2.483 193 L HA 0.033 4.373 4.340 -0.000 0.000 0.277 193 L C 1.175 178.084 176.870 0.065 0.000 1.248 193 L CA 0.226 55.115 54.840 0.082 0.000 0.825 193 L CB 0.208 42.340 42.059 0.121 0.000 1.096 193 L HN -0.003 nan 8.230 nan 0.000 0.512 194 E N 1.529 121.757 120.200 0.046 0.000 2.324 194 E HA 0.016 4.366 4.350 -0.000 0.000 0.271 194 E C 1.089 177.714 176.600 0.042 0.000 1.028 194 E CA -0.219 56.194 56.400 0.022 0.000 0.890 194 E CB 0.781 30.488 29.700 0.011 0.000 1.004 194 E HN 0.533 nan 8.360 nan 0.000 0.431 195 I N 4.199 124.770 120.570 0.001 0.000 2.850 195 I HA -0.462 3.708 4.170 -0.000 0.000 0.221 195 I C 1.989 178.152 176.117 0.078 0.000 0.864 195 I CA 2.297 63.599 61.300 0.005 0.000 1.196 195 I CB -0.804 37.179 38.000 -0.027 0.000 0.926 195 I HN 0.747 nan 8.210 nan 0.000 0.373 196 G N -1.341 107.496 108.800 0.062 0.000 2.408 196 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.215 196 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.215 196 G C 1.474 176.426 174.900 0.087 0.000 1.156 196 G CA 0.577 45.719 45.100 0.071 0.000 0.793 196 G HN 0.458 nan 8.290 nan 0.000 0.535 197 Q N -0.439 119.409 119.800 0.080 0.000 2.079 197 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 197 Q C 2.135 178.196 176.000 0.101 0.000 0.974 197 Q CA 1.628 57.473 55.803 0.070 0.000 0.840 197 Q CB -0.188 28.580 28.738 0.051 0.000 0.898 197 Q HN 0.786 nan 8.270 nan 0.000 0.430 198 H N -0.324 118.769 119.070 0.037 0.000 2.251 198 H HA -0.197 4.359 4.556 -0.000 0.000 0.294 198 H C 2.117 177.485 175.328 0.066 0.000 1.078 198 H CA 3.282 59.362 56.048 0.054 0.000 1.246 198 H CB -0.221 29.575 29.762 0.057 0.000 1.358 198 H HN 0.198 nan 8.280 nan 0.000 0.488 199 R N -0.116 120.576 120.500 0.320 0.000 2.244 199 R HA -0.170 4.170 4.340 -0.000 0.000 0.252 199 R C 2.378 178.723 176.300 0.075 0.000 1.177 199 R CA 2.210 58.442 56.100 0.220 0.000 1.004 199 R CB -1.945 28.471 30.300 0.193 0.000 0.873 199 R HN 0.662 nan 8.270 nan 0.000 0.469 200 T N -0.117 114.469 114.554 0.053 0.000 2.814 200 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 200 T C 1.970 176.683 174.700 0.022 0.000 1.037 200 T CA 1.106 63.227 62.100 0.035 0.000 1.143 200 T CB -0.201 68.687 68.868 0.034 0.000 0.866 200 T HN 0.412 nan 8.240 nan 0.000 0.431 201 K N 1.329 121.727 120.400 -0.004 0.000 2.173 201 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 201 K C 1.928 178.556 176.600 0.047 0.000 1.046 201 K CA 1.021 57.317 56.287 0.015 0.000 0.929 201 K CB -0.805 31.679 32.500 -0.028 0.000 0.720 201 K HN 0.217 nan 8.250 nan 0.000 0.453 202 I N 0.591 121.116 120.570 -0.074 0.000 2.072 202 I HA -0.231 3.939 4.170 -0.000 0.000 0.235 202 I C 2.215 178.346 176.117 0.023 0.000 1.058 202 I CA 1.567 62.834 61.300 -0.055 0.000 1.320 202 I CB -1.360 36.593 38.000 -0.078 0.000 1.047 202 I HN 0.294 nan 8.210 nan 0.000 0.397 203 E N 1.012 121.234 120.200 0.038 0.000 2.187 203 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 203 E C 2.011 178.660 176.600 0.082 0.000 1.004 203 E CA 1.844 58.277 56.400 0.055 0.000 0.813 203 E CB -0.124 29.609 29.700 0.055 0.000 0.736 203 E HN 0.454 nan 8.360 nan 0.000 0.468 204 E N -0.655 119.611 120.200 0.110 0.000 2.000 204 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 204 E C 2.010 178.758 176.600 0.247 0.000 1.011 204 E CA 1.377 57.885 56.400 0.180 0.000 0.836 204 E CB -0.376 29.441 29.700 0.195 0.000 0.778 204 E HN 0.299 nan 8.360 nan 0.000 0.462 205 L N 1.700 123.084 121.223 0.268 0.000 1.976 205 L HA -0.303 4.036 4.340 -0.000 0.000 0.223 205 L C 2.437 179.258 176.870 -0.082 0.000 1.081 205 L CA 2.686 57.428 54.840 -0.164 0.000 0.784 205 L CB -0.993 40.820 42.059 -0.409 0.000 0.896 205 L HN 0.155 nan 8.230 nan 0.000 0.438 206 R N -0.838 119.639 120.500 -0.038 0.000 2.134 206 R HA -0.278 4.062 4.340 -0.000 0.000 0.248 206 R C 2.457 178.772 176.300 0.025 0.000 1.143 206 R CA 2.398 58.487 56.100 -0.018 0.000 0.957 206 R CB -0.445 29.856 30.300 0.001 0.000 0.867 206 R HN 0.662 nan 8.270 nan 0.000 0.441 207 Q N -1.409 118.436 119.800 0.075 0.000 2.230 207 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 207 Q C 1.771 177.862 176.000 0.152 0.000 0.963 207 Q CA 1.560 57.421 55.803 0.097 0.000 0.866 207 Q CB -0.040 28.761 28.738 0.106 0.000 0.931 207 Q HN 0.514 nan 8.270 nan 0.000 0.452 208 H N 0.338 119.458 119.070 0.084 0.000 2.256 208 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 208 H C 1.657 177.075 175.328 0.149 0.000 1.071 208 H CA 2.007 58.141 56.048 0.144 0.000 1.280 208 H CB -0.470 29.362 29.762 0.118 0.000 1.370 208 H HN 0.176 nan 8.280 nan 0.000 0.490 209 L N -0.521 120.618 121.223 -0.140 0.000 1.991 209 L HA -0.252 4.088 4.340 -0.000 0.000 0.221 209 L C 2.713 179.558 176.870 -0.041 0.000 1.079 209 L CA 1.697 56.447 54.840 -0.152 0.000 0.778 209 L CB -0.829 41.178 42.059 -0.088 0.000 0.893 209 L HN 0.316 nan 8.230 nan 0.000 0.437 210 L N -0.173 121.046 121.223 -0.008 0.000 2.042 210 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 210 L C 2.786 179.664 176.870 0.014 0.000 1.076 210 L CA 1.738 56.582 54.840 0.007 0.000 0.749 210 L CB -0.598 41.469 42.059 0.013 0.000 0.893 210 L HN 0.145 nan 8.230 nan 0.000 0.432 211 R N -1.837 118.687 120.500 0.040 0.000 2.062 211 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 211 R C 2.129 178.407 176.300 -0.036 0.000 1.136 211 R CA 1.949 58.069 56.100 0.033 0.000 0.948 211 R CB -0.623 29.751 30.300 0.123 0.000 0.845 211 R HN 0.437 nan 8.270 nan 0.000 0.430 212 W N -0.088 121.142 121.300 -0.116 0.000 2.264 212 W HA 0.021 4.681 4.660 -0.000 0.000 0.315 212 W C 1.898 178.367 176.519 -0.084 0.000 1.125 212 W CA 1.935 59.199 57.345 -0.134 0.000 1.193 212 W CB -0.789 28.456 29.460 -0.357 0.000 1.205 212 W HN 0.219 nan 8.180 nan 0.000 0.455 213 G N 0.074 109.038 108.800 0.274 0.000 3.379 213 G HA2 0.138 4.097 3.960 -0.000 0.000 0.253 213 G HA3 0.138 4.097 3.960 -0.000 0.000 0.253 213 G C 0.657 175.622 174.900 0.107 0.000 1.262 213 G CA 0.271 45.497 45.100 0.210 0.000 0.959 213 G HN 0.421 nan 8.290 nan 0.000 0.524 214 L N 0.071 121.318 121.223 0.041 0.000 4.914 214 L HA -0.203 4.137 4.340 -0.000 0.000 0.443 214 L C 1.386 178.272 176.870 0.027 0.000 1.095 214 L CA 1.704 56.558 54.840 0.023 0.000 0.975 214 L CB -2.224 39.852 42.059 0.028 0.000 1.914 214 L HN 0.430 nan 8.230 nan 0.000 0.837 215 T N -0.731 113.850 114.554 0.044 0.000 2.765 215 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 215 T C 0.511 175.197 174.700 -0.025 0.000 0.946 215 T CA 0.384 62.493 62.100 0.015 0.000 1.185 215 T CB 0.101 69.002 68.868 0.055 0.000 0.887 215 T HN 0.397 nan 8.240 nan 0.000 0.532 216 T N 7.791 122.314 114.554 -0.052 0.000 2.767 216 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 216 T C -2.113 172.539 174.700 -0.079 0.000 0.963 216 T CA -0.845 61.223 62.100 -0.054 0.000 1.019 216 T CB 1.376 70.217 68.868 -0.045 0.000 0.923 216 T HN 0.530 nan 8.240 nan 0.000 0.468 217 P HA 0.557 nan 4.420 nan 0.000 0.348 217 P C -0.988 176.276 177.300 -0.061 0.000 1.286 217 P CA -0.730 62.325 63.100 -0.074 0.000 0.781 217 P CB 1.018 32.682 31.700 -0.060 0.000 1.688 218 D N -1.191 119.175 120.400 -0.056 0.000 2.661 218 D HA 0.222 4.862 4.640 -0.000 0.000 0.228 218 D C -0.866 175.418 176.300 -0.026 0.000 1.183 218 D CA -0.535 53.438 54.000 -0.045 0.000 0.844 218 D CB 1.878 42.638 40.800 -0.066 0.000 1.555 218 D HN 0.197 nan 8.370 nan 0.000 0.453 219 K N 1.102 121.495 120.400 -0.011 0.000 2.262 219 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 219 K C 0.951 177.541 176.600 -0.016 0.000 1.066 219 K CA -0.453 55.846 56.287 0.020 0.000 0.901 219 K CB 1.531 34.056 32.500 0.041 0.000 1.089 219 K HN 0.485 nan 8.250 nan 0.000 0.476 220 K N 3.170 123.527 120.400 -0.072 0.000 1.967 220 K HA -0.072 4.248 4.320 -0.000 0.000 0.212 220 K C 0.750 177.224 176.600 -0.210 0.000 1.044 220 K CA 1.545 57.683 56.287 -0.248 0.000 0.942 220 K CB -0.911 31.263 32.500 -0.543 0.000 0.726 220 K HN 0.797 nan 8.250 nan 0.000 0.440 221 H N -2.537 116.540 119.070 0.013 0.000 2.495 221 H HA 0.561 5.117 4.556 -0.000 0.000 0.350 221 H C 0.938 176.270 175.328 0.007 0.000 1.202 221 H CA -0.118 55.936 56.048 0.010 0.000 1.322 221 H CB 0.777 30.549 29.762 0.016 0.000 1.544 221 H HN 0.362 nan 8.280 nan 0.000 0.565 222 Q N 0.400 120.288 119.800 0.146 0.000 2.217 222 Q HA 0.448 4.788 4.340 -0.000 0.000 0.226 222 Q C 1.290 177.325 176.000 0.059 0.000 0.875 222 Q CA 0.301 56.151 55.803 0.079 0.000 0.974 222 Q CB -1.139 27.626 28.738 0.046 0.000 1.079 222 Q HN 1.025 nan 8.270 nan 0.000 0.463 223 K N -2.409 118.026 120.400 0.060 0.000 3.500 223 K HA -0.046 4.274 4.320 -0.000 0.000 0.313 223 K C 0.265 176.865 176.600 -0.001 0.000 1.338 223 K CA 2.261 58.541 56.287 -0.011 0.000 0.963 223 K CB -2.749 29.746 32.500 -0.007 0.000 1.267 223 K HN 2.074 nan 8.250 nan 0.000 0.448 224 E N 1.116 121.338 120.200 0.036 0.000 2.149 224 E HA 0.565 4.915 4.350 -0.000 0.000 0.255 224 E C -2.336 174.294 176.600 0.050 0.000 0.888 224 E CA -1.245 55.174 56.400 0.032 0.000 0.742 224 E CB 0.940 30.658 29.700 0.029 0.000 1.164 224 E HN 0.468 nan 8.360 nan 0.000 0.422 225 P HA 0.319 nan 4.420 nan 0.000 0.262 225 P C -2.212 175.108 177.300 0.033 0.000 1.620 225 P CA -1.286 61.841 63.100 0.046 0.000 1.089 225 P CB 1.135 32.852 31.700 0.028 0.000 1.601 226 P HA 0.164 nan 4.420 nan 0.000 0.255 226 P C 0.735 178.046 177.300 0.020 0.000 1.357 226 P CA 0.304 63.417 63.100 0.022 0.000 0.839 226 P CB -0.779 30.932 31.700 0.019 0.000 1.356 227 F N -2.170 117.795 119.950 0.025 0.000 2.656 227 F HA -0.199 4.328 4.527 -0.000 0.000 0.381 227 F C 0.153 175.966 175.800 0.023 0.000 0.603 227 F CA 0.413 58.425 58.000 0.021 0.000 1.335 227 F CB -2.581 36.427 39.000 0.013 0.000 1.836 227 F HN 0.077 nan 8.300 nan 0.000 0.290 228 L N -1.541 119.698 121.223 0.027 0.000 2.725 228 L HA 0.528 4.867 4.340 -0.000 0.000 0.270 228 L C -0.032 176.857 176.870 0.032 0.000 1.422 228 L CA 0.165 55.019 54.840 0.024 0.000 0.770 228 L CB -0.095 41.973 42.059 0.015 0.000 1.081 228 L HN 0.916 nan 8.230 nan 0.000 0.527 229 W N 1.009 122.340 121.300 0.052 0.000 2.739 229 W HA 0.837 5.497 4.660 -0.000 0.000 0.331 229 W C -0.402 176.166 176.519 0.081 0.000 1.049 229 W CA -0.052 57.339 57.345 0.076 0.000 1.234 229 W CB 1.303 30.856 29.460 0.155 0.000 1.404 229 W HN 0.164 nan 8.180 nan 0.000 0.477 230 M N 0.715 120.316 119.600 0.003 0.000 2.463 230 M HA 0.965 5.445 4.480 -0.000 0.000 0.255 230 M C 1.201 177.415 176.300 -0.144 0.000 1.010 230 M CA 0.632 55.930 55.300 -0.004 0.000 1.393 230 M CB 1.245 33.852 32.600 0.012 0.000 1.467 230 M HN 2.180 nan 8.290 nan 0.000 0.750 231 G N -3.363 105.400 108.800 -0.061 0.000 4.378 231 G HA2 0.358 4.318 3.960 -0.000 0.000 0.191 231 G HA3 0.358 4.318 3.960 -0.000 0.000 0.191 231 G C -0.255 174.710 174.900 0.108 0.000 0.748 231 G CA 1.046 46.105 45.100 -0.069 0.000 0.826 231 G HN 2.096 nan 8.290 nan 0.000 0.464 232 Y N 1.138 121.409 120.300 -0.049 0.000 3.118 232 Y HA -0.116 4.434 4.550 -0.000 0.000 0.165 232 Y C -0.469 175.401 175.900 -0.050 0.000 1.991 232 Y CA 0.041 58.111 58.100 -0.049 0.000 1.225 232 Y CB -1.421 36.995 38.460 -0.074 0.000 1.617 232 Y HN 0.335 nan 8.280 nan 0.000 0.401 233 E N 2.095 122.177 120.200 -0.197 0.000 2.134 233 E HA 0.640 4.990 4.350 -0.000 0.000 0.278 233 E C -0.489 175.763 176.600 -0.579 0.000 0.959 233 E CA -0.498 55.744 56.400 -0.263 0.000 0.783 233 E CB 1.169 30.776 29.700 -0.155 0.000 1.095 233 E HN 0.344 nan 8.360 nan 0.000 0.399 234 L N 3.565 124.481 121.223 -0.512 0.000 2.334 234 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 234 L C -0.302 176.124 176.870 -0.741 0.000 1.036 234 L CA -0.810 53.740 54.840 -0.484 0.000 0.807 234 L CB 0.942 42.950 42.059 -0.085 0.000 1.231 234 L HN 0.563 nan 8.230 nan 0.000 0.438 235 H N 2.891 121.822 119.070 -0.232 0.000 2.675 235 H HA 0.184 4.740 4.556 -0.000 0.000 0.258 235 H C -2.034 172.817 175.328 -0.796 0.000 1.271 235 H CA -1.763 54.065 56.048 -0.367 0.000 1.462 235 H CB 1.102 30.740 29.762 -0.208 0.000 1.467 235 H HN 0.408 nan 8.280 nan 0.000 0.501 236 P HA -0.159 nan 4.420 nan 0.000 0.215 236 P C 0.901 177.744 177.300 -0.761 0.000 1.157 236 P CA 1.147 63.192 63.100 -1.758 0.000 0.859 236 P CB 0.435 31.360 31.700 -1.291 0.000 0.786 237 D N 0.955 121.120 120.400 -0.393 0.000 2.239 237 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 237 D C 0.792 177.037 176.300 -0.093 0.000 0.993 237 D CA 1.346 55.240 54.000 -0.177 0.000 0.874 237 D CB -1.168 39.555 40.800 -0.127 0.000 0.922 237 D HN 0.268 nan 8.370 nan 0.000 0.464 238 K N -0.435 119.899 120.400 -0.110 0.000 2.778 238 K HA 0.105 4.425 4.320 -0.000 0.000 0.238 238 K C -0.499 176.221 176.600 0.200 0.000 1.233 238 K CA -0.455 55.846 56.287 0.024 0.000 1.195 238 K CB 0.116 32.625 32.500 0.014 0.000 1.743 238 K HN 0.178 nan 8.250 nan 0.000 0.418 239 W N 0.551 121.860 121.300 0.014 0.000 2.499 239 W HA 0.152 4.812 4.660 -0.000 0.000 0.362 239 W C -0.144 176.380 176.519 0.009 0.000 0.945 239 W CA -0.420 56.935 57.345 0.018 0.000 1.721 239 W CB 0.558 30.022 29.460 0.007 0.000 1.156 239 W HN -0.087 nan 8.180 nan 0.000 0.547 240 T N 0.665 115.337 114.554 0.197 0.000 2.918 240 T HA 0.758 5.108 4.350 -0.000 0.000 0.286 240 T C -0.325 174.424 174.700 0.083 0.000 1.026 240 T CA -0.280 61.887 62.100 0.112 0.000 1.031 240 T CB 2.836 71.754 68.868 0.083 0.000 1.046 240 T HN -0.380 nan 8.240 nan 0.000 0.479 241 V N 1.330 121.281 119.914 0.062 0.000 3.301 241 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 241 V C -1.557 174.573 176.094 0.059 0.000 1.549 241 V CA -1.132 61.201 62.300 0.054 0.000 1.061 241 V CB 2.455 34.306 31.823 0.048 0.000 1.154 241 V HN 0.890 nan 8.190 nan 0.000 0.466 242 Q N 1.441 121.276 119.800 0.059 0.000 3.230 242 Q HA 0.252 4.592 4.340 -0.000 0.000 0.303 242 Q C -1.940 174.103 176.000 0.072 0.000 0.884 242 Q CA -1.452 54.395 55.803 0.074 0.000 0.859 242 Q CB 1.442 30.208 28.738 0.047 0.000 1.432 242 Q HN 0.623 nan 8.270 nan 0.000 0.403 243 P HA -0.195 nan 4.420 nan 0.000 0.217 243 P C 0.355 177.704 177.300 0.081 0.000 1.151 243 P CA 1.057 64.219 63.100 0.103 0.000 0.849 243 P CB 0.125 31.920 31.700 0.159 0.000 0.787 244 I N 1.135 121.769 120.570 0.106 0.000 2.705 244 I HA 0.029 4.199 4.170 -0.000 0.000 0.291 244 I C 0.558 176.664 176.117 -0.018 0.000 1.146 244 I CA 0.243 61.562 61.300 0.031 0.000 1.383 244 I CB -0.142 37.878 38.000 0.033 0.000 1.454 244 I HN -0.213 nan 8.210 nan 0.000 0.581 245 V N 8.386 128.264 119.914 -0.059 0.000 2.462 245 V HA 0.363 4.483 4.120 -0.000 0.000 0.288 245 V C 0.103 176.157 176.094 -0.066 0.000 1.020 245 V CA -0.624 61.641 62.300 -0.058 0.000 0.857 245 V CB 1.284 33.078 31.823 -0.049 0.000 1.013 245 V HN 0.532 nan 8.190 nan 0.000 0.431 246 L N 8.403 129.610 121.223 -0.025 0.000 2.536 246 L HA 0.200 4.540 4.340 -0.000 0.000 0.294 246 L C -1.625 175.266 176.870 0.035 0.000 1.257 246 L CA -0.852 54.003 54.840 0.025 0.000 0.850 246 L CB 0.058 42.156 42.059 0.064 0.000 1.105 246 L HN 0.477 nan 8.230 nan 0.000 0.517 247 P HA 0.091 nan 4.420 nan 0.000 0.274 247 P C -1.340 175.981 177.300 0.035 0.000 1.231 247 P CA -0.452 62.648 63.100 0.001 0.000 0.790 247 P CB 0.591 32.254 31.700 -0.063 0.000 0.951 248 E N 2.415 122.595 120.200 -0.034 0.000 2.133 248 E HA 0.509 4.859 4.350 -0.000 0.000 0.274 248 E C -0.160 176.363 176.600 -0.128 0.000 0.930 248 E CA -0.922 55.473 56.400 -0.008 0.000 0.770 248 E CB 1.278 30.977 29.700 -0.002 0.000 1.104 248 E HN 0.421 nan 8.360 nan 0.000 0.403 249 K N 1.808 122.113 120.400 -0.160 0.000 2.555 249 K HA 0.240 4.560 4.320 -0.000 0.000 0.279 249 K C -1.077 175.431 176.600 -0.154 0.000 0.986 249 K CA -0.682 55.412 56.287 -0.323 0.000 0.880 249 K CB 1.501 33.536 32.500 -0.775 0.000 1.474 249 K HN 0.262 nan 8.250 nan 0.000 0.433 250 D N 0.420 120.736 120.400 -0.139 0.000 2.214 250 D HA -0.060 4.580 4.640 -0.000 0.000 0.217 250 D C 0.161 176.485 176.300 0.039 0.000 0.973 250 D CA 0.677 54.671 54.000 -0.010 0.000 0.880 250 D CB 0.015 40.802 40.800 -0.021 0.000 1.031 250 D HN 0.544 nan 8.370 nan 0.000 0.468 251 S N -0.870 114.795 115.700 -0.058 0.000 2.454 251 S HA 0.582 5.052 4.470 -0.000 0.000 0.306 251 S C -1.201 173.374 174.600 -0.041 0.000 1.100 251 S CA -1.042 57.178 58.200 0.034 0.000 1.087 251 S CB 0.902 64.112 63.200 0.017 0.000 1.019 251 S HN 0.224 nan 8.310 nan 0.000 0.480 252 W N 1.155 122.458 121.300 0.004 0.000 2.736 252 W HA 0.704 5.364 4.660 -0.000 0.000 0.355 252 W C 0.473 176.996 176.519 0.006 0.000 1.102 252 W CA -0.464 56.885 57.345 0.006 0.000 1.164 252 W CB 1.718 31.181 29.460 0.005 0.000 1.422 252 W HN 0.907 nan 8.180 nan 0.000 0.572 253 T N -3.436 111.280 114.554 0.270 0.000 2.742 253 T HA 0.405 4.755 4.350 -0.000 0.000 0.282 253 T C 0.410 175.196 174.700 0.144 0.000 1.025 253 T CA -0.710 61.483 62.100 0.155 0.000 1.020 253 T CB 0.964 69.888 68.868 0.093 0.000 1.317 253 T HN 0.129 nan 8.240 nan 0.000 0.538 254 V N 1.555 121.523 119.914 0.091 0.000 2.295 254 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 254 V C 2.902 179.044 176.094 0.080 0.000 1.049 254 V CA 2.203 64.545 62.300 0.071 0.000 1.024 254 V CB -0.997 30.855 31.823 0.048 0.000 0.648 254 V HN 0.941 nan 8.190 nan 0.000 0.447 255 N N 0.137 118.882 118.700 0.076 0.000 2.104 255 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 255 N C 1.575 177.148 175.510 0.104 0.000 1.024 255 N CA 1.915 55.008 53.050 0.072 0.000 0.853 255 N CB -0.188 38.331 38.487 0.053 0.000 1.008 255 N HN 0.520 nan 8.380 nan 0.000 0.424 256 D N 0.830 121.319 120.400 0.148 0.000 2.103 256 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 256 D C 1.998 178.502 176.300 0.341 0.000 0.978 256 D CA 0.441 54.584 54.000 0.239 0.000 0.829 256 D CB -0.121 40.837 40.800 0.264 0.000 0.981 256 D HN 0.358 nan 8.370 nan 0.000 0.464 257 I N 0.820 121.559 120.570 0.281 0.000 2.361 257 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 257 I C 2.190 178.361 176.117 0.089 0.000 1.133 257 I CA 1.183 62.558 61.300 0.125 0.000 1.413 257 I CB 0.099 38.107 38.000 0.012 0.000 1.073 257 I HN -0.026 nan 8.210 nan 0.000 0.424 258 Q N 0.758 120.615 119.800 0.095 0.000 1.965 258 Q HA -0.229 4.111 4.340 -0.000 0.000 0.200 258 Q C 2.175 178.223 176.000 0.081 0.000 0.981 258 Q CA 1.771 57.616 55.803 0.070 0.000 0.834 258 Q CB -0.152 28.622 28.738 0.060 0.000 0.900 258 Q HN 0.442 nan 8.270 nan 0.000 0.426 259 K N 0.388 120.845 120.400 0.095 0.000 2.228 259 K HA -0.210 4.109 4.320 -0.000 0.000 0.205 259 K C 1.997 178.661 176.600 0.108 0.000 1.045 259 K CA 0.910 57.252 56.287 0.092 0.000 0.931 259 K CB -0.175 32.383 32.500 0.097 0.000 0.727 259 K HN 0.101 nan 8.250 nan 0.000 0.458 260 L N 0.335 121.640 121.223 0.136 0.000 2.131 260 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 260 L C 1.910 178.828 176.870 0.079 0.000 1.087 260 L CA 1.133 56.054 54.840 0.135 0.000 0.767 260 L CB -0.000 42.172 42.059 0.188 0.000 0.917 260 L HN -0.145 nan 8.230 nan 0.000 0.441 261 V N -0.020 119.928 119.914 0.057 0.000 2.720 261 V HA -0.136 3.983 4.120 -0.000 0.000 0.256 261 V C 2.273 178.407 176.094 0.067 0.000 1.082 261 V CA 1.395 63.720 62.300 0.041 0.000 1.101 261 V CB -1.438 30.401 31.823 0.027 0.000 0.693 261 V HN 0.611 nan 8.190 nan 0.000 0.479 262 G N 0.225 109.072 108.800 0.078 0.000 2.699 262 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 262 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 262 G C 1.425 176.407 174.900 0.136 0.000 1.350 262 G CA 0.640 45.795 45.100 0.093 0.000 0.873 262 G HN 0.388 nan 8.290 nan 0.000 0.570 263 K N -0.088 120.383 120.400 0.118 0.000 2.148 263 K HA -0.178 4.142 4.320 -0.000 0.000 0.213 263 K C 2.492 179.225 176.600 0.221 0.000 1.050 263 K CA 1.503 57.889 56.287 0.165 0.000 0.932 263 K CB -0.437 32.128 32.500 0.108 0.000 0.717 263 K HN 0.246 nan 8.250 nan 0.000 0.462 264 L N 0.760 122.066 121.223 0.139 0.000 2.027 264 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 264 L C 2.504 179.439 176.870 0.109 0.000 1.074 264 L CA 1.104 56.004 54.840 0.100 0.000 0.745 264 L CB -0.497 41.592 42.059 0.051 0.000 0.898 264 L HN 0.388 nan 8.230 nan 0.000 0.433 265 N N -0.233 118.539 118.700 0.119 0.000 2.149 265 N HA -0.281 4.459 4.740 -0.000 0.000 0.188 265 N C 1.788 177.393 175.510 0.159 0.000 1.019 265 N CA 1.587 54.704 53.050 0.111 0.000 0.857 265 N CB -0.228 38.324 38.487 0.108 0.000 0.997 265 N HN 0.438 nan 8.380 nan 0.000 0.426 266 W N 1.666 122.980 121.300 0.023 0.000 2.519 266 W HA 0.151 4.811 4.660 -0.000 0.000 0.266 266 W C 2.211 178.748 176.519 0.029 0.000 1.253 266 W CA 1.345 58.711 57.345 0.036 0.000 1.274 266 W CB -0.277 29.203 29.460 0.033 0.000 1.114 266 W HN 0.158 nan 8.180 nan 0.000 0.596 267 A N 0.220 123.040 122.820 -0.001 0.000 1.969 267 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 267 A C 2.165 179.649 177.584 -0.167 0.000 1.169 267 A CA 2.168 54.107 52.037 -0.164 0.000 0.635 267 A CB -1.416 17.614 19.000 0.051 0.000 0.810 267 A HN 0.371 nan 8.150 nan 0.000 0.445 268 S N 0.114 115.761 115.700 -0.088 0.000 2.400 268 S HA -0.365 4.105 4.470 -0.000 0.000 0.234 268 S C 1.866 176.377 174.600 -0.148 0.000 1.049 268 S CA 1.802 59.959 58.200 -0.073 0.000 1.039 268 S CB -0.771 62.402 63.200 -0.046 0.000 0.856 268 S HN 0.708 nan 8.310 nan 0.000 0.465 269 Q N 0.470 120.119 119.800 -0.251 0.000 2.170 269 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 269 Q C 2.601 178.461 176.000 -0.234 0.000 0.976 269 Q CA 1.934 57.545 55.803 -0.321 0.000 0.858 269 Q CB -0.627 27.886 28.738 -0.375 0.000 0.907 269 Q HN 0.916 nan 8.270 nan 0.000 0.433 270 I N -2.047 118.371 120.570 -0.254 0.000 3.526 270 I HA 0.082 4.252 4.170 -0.000 0.000 0.294 270 I C 0.253 176.086 176.117 -0.474 0.000 1.229 270 I CA 0.540 61.639 61.300 -0.335 0.000 1.408 270 I CB 0.113 37.788 38.000 -0.542 0.000 1.127 270 I HN -0.026 nan 8.210 nan 0.000 0.439 271 Y N 1.748 121.971 120.300 -0.128 0.000 2.345 271 Y HA 0.489 5.039 4.550 -0.000 0.000 0.331 271 Y C -1.247 174.611 175.900 -0.069 0.000 0.959 271 Y CA -3.108 54.940 58.100 -0.086 0.000 1.204 271 Y CB 1.158 39.563 38.460 -0.091 0.000 1.135 271 Y HN 0.013 nan 8.280 nan 0.000 0.477 272 P HA -0.218 nan 4.420 nan 0.000 0.216 272 P C 0.565 177.888 177.300 0.038 0.000 1.151 272 P CA 1.778 64.909 63.100 0.053 0.000 0.953 272 P CB 0.250 31.999 31.700 0.081 0.000 0.789 273 G N -0.043 108.786 108.800 0.048 0.000 2.800 273 G HA2 0.573 4.533 3.960 -0.000 0.000 0.340 273 G HA3 0.573 4.533 3.960 -0.000 0.000 0.340 273 G C -0.431 174.474 174.900 0.007 0.000 1.089 273 G CA -0.301 44.811 45.100 0.021 0.000 1.144 273 G HN 0.186 nan 8.290 nan 0.000 0.461 274 I N 2.691 123.262 120.570 0.002 0.000 2.602 274 I HA 0.176 4.346 4.170 -0.000 0.000 0.274 274 I C -0.278 175.834 176.117 -0.009 0.000 1.191 274 I CA -0.743 60.552 61.300 -0.008 0.000 1.068 274 I CB 1.456 39.452 38.000 -0.007 0.000 1.274 274 I HN 0.464 nan 8.210 nan 0.000 0.485 275 K N 3.879 124.271 120.400 -0.013 0.000 2.123 275 K HA 0.756 5.076 4.320 -0.000 0.000 0.248 275 K C -0.523 176.067 176.600 -0.017 0.000 0.969 275 K CA -0.873 55.407 56.287 -0.012 0.000 0.882 275 K CB 3.188 35.681 32.500 -0.012 0.000 1.080 275 K HN 0.159 nan 8.250 nan 0.000 0.441 276 V N 2.538 122.444 119.914 -0.015 0.000 2.786 276 V HA 0.176 4.296 4.120 -0.000 0.000 0.326 276 V C -0.278 175.802 176.094 -0.023 0.000 1.185 276 V CA -0.434 61.851 62.300 -0.024 0.000 1.355 276 V CB 0.274 32.084 31.823 -0.023 0.000 1.275 276 V HN 0.779 nan 8.190 nan 0.000 0.611 277 R N 0.162 120.650 120.500 -0.021 0.000 2.100 277 R HA 0.190 4.530 4.340 -0.000 0.000 0.220 277 R C 1.954 178.239 176.300 -0.025 0.000 1.091 277 R CA 1.056 57.145 56.100 -0.018 0.000 0.986 277 R CB -0.226 30.066 30.300 -0.014 0.000 0.888 277 R HN 0.479 nan 8.270 nan 0.000 0.444 278 Q N 0.087 119.868 119.800 -0.031 0.000 2.297 278 Q HA 0.017 4.356 4.340 -0.000 0.000 0.204 278 Q C 1.802 177.772 176.000 -0.050 0.000 0.962 278 Q CA 0.738 56.519 55.803 -0.037 0.000 0.879 278 Q CB -0.106 28.610 28.738 -0.036 0.000 0.947 278 Q HN 0.193 nan 8.270 nan 0.000 0.462 279 L N 0.526 121.712 121.223 -0.060 0.000 2.127 279 L HA -0.022 4.318 4.340 -0.000 0.000 0.203 279 L C 2.110 178.936 176.870 -0.072 0.000 1.080 279 L CA 1.986 56.773 54.840 -0.087 0.000 0.768 279 L CB -0.742 41.253 42.059 -0.106 0.000 0.924 279 L HN 0.132 nan 8.230 nan 0.000 0.444 280 S N -1.507 114.165 115.700 -0.047 0.000 2.436 280 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 280 S C 1.947 176.534 174.600 -0.022 0.000 1.014 280 S CA 0.521 58.703 58.200 -0.030 0.000 0.950 280 S CB -0.524 62.668 63.200 -0.014 0.000 0.784 280 S HN 0.459 nan 8.310 nan 0.000 0.504 281 K N 0.598 120.984 120.400 -0.024 0.000 2.152 281 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 281 K C 1.591 178.180 176.600 -0.019 0.000 1.048 281 K CA 1.060 57.337 56.287 -0.018 0.000 0.933 281 K CB -0.490 31.999 32.500 -0.019 0.000 0.721 281 K HN 0.296 nan 8.250 nan 0.000 0.447 282 L N 1.033 122.239 121.223 -0.028 0.000 2.740 282 L HA -0.099 4.241 4.340 -0.000 0.000 0.242 282 L C 1.104 177.964 176.870 -0.016 0.000 1.175 282 L CA 1.291 56.114 54.840 -0.028 0.000 0.859 282 L CB -0.074 41.956 42.059 -0.047 0.000 0.992 282 L HN 0.137 nan 8.230 nan 0.000 0.454 283 L N -2.659 118.558 121.223 -0.010 0.000 2.840 283 L HA 0.199 4.539 4.340 -0.000 0.000 0.249 283 L C 2.050 178.922 176.870 0.003 0.000 1.119 283 L CA -0.124 54.717 54.840 0.000 0.000 0.930 283 L CB -0.076 41.986 42.059 0.004 0.000 1.295 283 L HN -0.038 nan 8.230 nan 0.000 0.534 284 R N 0.890 121.390 120.500 0.000 0.000 2.407 284 R HA -0.114 4.226 4.340 -0.000 0.000 0.241 284 R C 0.914 177.216 176.300 0.004 0.000 1.180 284 R CA 0.889 56.990 56.100 0.002 0.000 1.048 284 R CB -0.329 29.970 30.300 -0.001 0.000 0.847 284 R HN 0.315 nan 8.270 nan 0.000 0.488 285 G N -1.115 107.687 108.800 0.005 0.000 2.491 285 G HA2 0.190 4.150 3.960 -0.000 0.000 0.327 285 G HA3 0.190 4.150 3.960 -0.000 0.000 0.327 285 G C -0.003 174.903 174.900 0.009 0.000 1.189 285 G CA -0.484 44.620 45.100 0.006 0.000 0.956 285 G HN 0.167 nan 8.290 nan 0.000 0.491 286 T N -1.204 113.356 114.554 0.009 0.000 3.285 286 T HA 0.356 4.706 4.350 -0.000 0.000 0.232 286 T C 0.361 175.068 174.700 0.012 0.000 0.973 286 T CA -0.539 61.568 62.100 0.011 0.000 1.023 286 T CB -0.452 68.422 68.868 0.010 0.000 1.158 286 T HN 0.286 nan 8.240 nan 0.000 0.590 287 K N 1.524 121.933 120.400 0.014 0.000 2.219 287 K HA 0.618 4.938 4.320 -0.000 0.000 0.258 287 K C 0.959 177.570 176.600 0.018 0.000 1.008 287 K CA -0.292 56.005 56.287 0.015 0.000 0.928 287 K CB 0.345 32.856 32.500 0.017 0.000 0.983 287 K HN 0.514 nan 8.250 nan 0.000 0.484 288 A N 1.718 124.549 122.820 0.018 0.000 2.433 288 A HA 0.037 4.357 4.320 -0.000 0.000 0.250 288 A C 0.913 178.511 177.584 0.023 0.000 1.113 288 A CA 0.197 52.245 52.037 0.018 0.000 0.794 288 A CB -0.061 18.949 19.000 0.017 0.000 1.067 288 A HN 0.752 nan 8.150 nan 0.000 0.510 289 L N -0.961 120.276 121.223 0.023 0.000 2.253 289 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 289 L C 2.365 179.254 176.870 0.031 0.000 1.078 289 L CA 1.407 56.264 54.840 0.028 0.000 0.805 289 L CB -0.476 41.598 42.059 0.025 0.000 0.963 289 L HN 0.869 nan 8.230 nan 0.000 0.459 290 T N -1.421 113.149 114.554 0.025 0.000 3.023 290 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 290 T C 0.748 175.465 174.700 0.030 0.000 1.093 290 T CA 0.022 62.136 62.100 0.025 0.000 1.129 290 T CB -0.186 68.692 68.868 0.017 0.000 0.899 290 T HN 0.220 nan 8.240 nan 0.000 0.491 291 E N 2.288 122.505 120.200 0.029 0.000 2.694 291 E HA 0.032 4.382 4.350 -0.000 0.000 0.250 291 E C -0.681 175.945 176.600 0.043 0.000 0.963 291 E CA -0.308 56.110 56.400 0.031 0.000 0.949 291 E CB 0.310 30.026 29.700 0.028 0.000 0.911 291 E HN 0.091 nan 8.360 nan 0.000 0.500 292 V N 6.938 126.878 119.914 0.044 0.000 2.498 292 V HA 0.309 4.429 4.120 -0.000 0.000 0.279 292 V C 0.511 176.641 176.094 0.061 0.000 1.048 292 V CA -0.304 62.033 62.300 0.061 0.000 0.967 292 V CB 0.371 32.225 31.823 0.053 0.000 0.988 292 V HN 0.602 nan 8.190 nan 0.000 0.473 293 I N 3.430 124.048 120.570 0.080 0.000 2.686 293 I HA 0.760 4.930 4.170 -0.000 0.000 0.295 293 I C -2.735 173.426 176.117 0.073 0.000 1.114 293 I CA -2.323 59.013 61.300 0.059 0.000 1.038 293 I CB 2.944 40.967 38.000 0.039 0.000 1.238 293 I HN 0.445 nan 8.210 nan 0.000 0.420 294 P HA 0.293 nan 4.420 nan 0.000 0.277 294 P C -0.865 176.428 177.300 -0.013 0.000 1.240 294 P CA -0.411 62.716 63.100 0.045 0.000 0.798 294 P CB 1.549 33.270 31.700 0.035 0.000 0.979 295 L N 2.223 123.413 121.223 -0.055 0.000 2.433 295 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 295 L C 1.068 177.883 176.870 -0.091 0.000 1.128 295 L CA -0.020 54.732 54.840 -0.147 0.000 0.875 295 L CB -0.330 41.562 42.059 -0.277 0.000 1.171 295 L HN 0.424 nan 8.230 nan 0.000 0.463 296 T N 2.813 117.317 114.554 -0.083 0.000 2.923 296 T HA -0.101 4.249 4.350 -0.000 0.000 0.309 296 T C 1.426 176.091 174.700 -0.058 0.000 1.059 296 T CA 0.141 62.206 62.100 -0.057 0.000 1.133 296 T CB 0.476 69.311 68.868 -0.056 0.000 1.053 296 T HN 0.740 nan 8.240 nan 0.000 0.530 297 E N 3.079 123.256 120.200 -0.039 0.000 2.072 297 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 297 E C 1.906 178.483 176.600 -0.038 0.000 0.982 297 E CA 1.154 57.534 56.400 -0.034 0.000 0.803 297 E CB -0.256 29.431 29.700 -0.021 0.000 0.755 297 E HN 0.881 nan 8.360 nan 0.000 0.453 298 E N 1.405 121.584 120.200 -0.035 0.000 2.058 298 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 298 E C 2.142 178.716 176.600 -0.043 0.000 0.997 298 E CA 1.423 57.803 56.400 -0.034 0.000 0.801 298 E CB -0.146 29.537 29.700 -0.029 0.000 0.746 298 E HN 0.319 nan 8.360 nan 0.000 0.450 299 A N 1.114 123.902 122.820 -0.055 0.000 1.898 299 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 299 A C 2.021 179.556 177.584 -0.082 0.000 1.181 299 A CA 1.512 53.508 52.037 -0.068 0.000 0.620 299 A CB -0.663 18.288 19.000 -0.082 0.000 0.819 299 A HN 0.461 nan 8.150 nan 0.000 0.442 300 E N -0.645 119.500 120.200 -0.092 0.000 2.352 300 E HA -0.243 4.107 4.350 -0.000 0.000 0.203 300 E C 1.587 178.144 176.600 -0.072 0.000 1.024 300 E CA 1.117 57.457 56.400 -0.100 0.000 0.842 300 E CB -0.210 29.440 29.700 -0.084 0.000 0.753 300 E HN 0.489 nan 8.360 nan 0.000 0.508 301 L N 0.732 121.921 121.223 -0.057 0.000 2.275 301 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 301 L C 1.881 178.722 176.870 -0.048 0.000 1.119 301 L CA 1.622 56.436 54.840 -0.044 0.000 0.790 301 L CB -0.126 41.911 42.059 -0.036 0.000 0.919 301 L HN 0.024 nan 8.230 nan 0.000 0.443 302 E N -0.577 119.587 120.200 -0.059 0.000 2.042 302 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 302 E C 2.039 178.599 176.600 -0.067 0.000 0.974 302 E CA 1.226 57.591 56.400 -0.059 0.000 0.806 302 E CB -0.484 29.179 29.700 -0.062 0.000 0.769 302 E HN 0.381 nan 8.360 nan 0.000 0.451 303 L N 0.388 121.557 121.223 -0.090 0.000 2.043 303 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 303 L C 2.104 178.939 176.870 -0.058 0.000 1.075 303 L CA 2.335 57.120 54.840 -0.093 0.000 0.752 303 L CB -0.802 41.169 42.059 -0.146 0.000 0.891 303 L HN 0.182 nan 8.230 nan 0.000 0.432 304 A N -0.709 122.080 122.820 -0.052 0.000 1.835 304 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 304 A C 2.307 179.867 177.584 -0.040 0.000 1.199 304 A CA 1.785 53.801 52.037 -0.036 0.000 0.615 304 A CB -1.003 17.978 19.000 -0.031 0.000 0.838 304 A HN 0.600 nan 8.150 nan 0.000 0.444 305 E N 0.045 120.219 120.200 -0.043 0.000 2.033 305 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 305 E C 1.901 178.466 176.600 -0.058 0.000 1.011 305 E CA 1.828 58.201 56.400 -0.044 0.000 0.815 305 E CB -0.340 29.336 29.700 -0.040 0.000 0.755 305 E HN 0.769 nan 8.360 nan 0.000 0.451 306 N N -0.159 118.503 118.700 -0.062 0.000 2.120 306 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 306 N C 1.986 177.441 175.510 -0.092 0.000 1.024 306 N CA 0.482 53.485 53.050 -0.079 0.000 0.852 306 N CB -0.095 38.353 38.487 -0.064 0.000 1.003 306 N HN 0.069 nan 8.380 nan 0.000 0.424 307 R N 0.933 121.393 120.500 -0.065 0.000 2.170 307 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 307 R C 1.395 177.649 176.300 -0.076 0.000 1.145 307 R CA 1.205 57.271 56.100 -0.056 0.000 0.984 307 R CB -0.090 30.194 30.300 -0.026 0.000 0.869 307 R HN 0.326 nan 8.270 nan 0.000 0.455 308 E N -0.048 120.104 120.200 -0.080 0.000 2.216 308 E HA 0.081 4.431 4.350 -0.000 0.000 0.192 308 E C 1.627 178.153 176.600 -0.124 0.000 0.973 308 E CA 0.272 56.622 56.400 -0.084 0.000 0.851 308 E CB 0.155 29.820 29.700 -0.058 0.000 0.804 308 E HN 0.239 nan 8.360 nan 0.000 0.477 309 I N 0.389 120.869 120.570 -0.149 0.000 3.241 309 I HA -0.108 4.062 4.170 -0.000 0.000 0.280 309 I C 0.831 176.706 176.117 -0.402 0.000 1.320 309 I CA 0.318 61.495 61.300 -0.206 0.000 1.413 309 I CB 0.124 38.025 38.000 -0.166 0.000 1.060 309 I HN 0.031 nan 8.210 nan 0.000 0.500 310 L N 0.229 121.247 121.223 -0.343 0.000 2.928 310 L HA 0.191 4.531 4.340 -0.000 0.000 0.246 310 L C 1.435 178.166 176.870 -0.232 0.000 1.239 310 L CA 0.783 55.377 54.840 -0.409 0.000 1.035 310 L CB -0.352 41.543 42.059 -0.272 0.000 1.360 310 L HN 0.008 nan 8.230 nan 0.000 0.529 311 K N -1.372 118.919 120.400 -0.181 0.000 2.504 311 K HA 0.243 4.563 4.320 -0.000 0.000 0.203 311 K C -0.098 176.456 176.600 -0.076 0.000 1.350 311 K CA -0.039 56.190 56.287 -0.096 0.000 0.953 311 K CB 1.220 33.679 32.500 -0.069 0.000 1.243 311 K HN -0.025 nan 8.250 nan 0.000 0.534 312 E N 2.126 122.266 120.200 -0.100 0.000 2.134 312 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 312 E C -2.452 174.123 176.600 -0.042 0.000 0.959 312 E CA -2.234 54.126 56.400 -0.066 0.000 0.783 312 E CB 1.213 30.873 29.700 -0.065 0.000 1.095 312 E HN 0.030 nan 8.360 nan 0.000 0.399 313 P HA -0.072 nan 4.420 nan 0.000 0.272 313 P C -0.070 177.279 177.300 0.081 0.000 1.239 313 P CA -0.192 62.962 63.100 0.092 0.000 0.807 313 P CB 0.468 32.178 31.700 0.016 0.000 0.951 314 V N 0.113 120.076 119.914 0.083 0.000 3.214 314 V HA 0.048 4.168 4.120 -0.000 0.000 0.306 314 V C 1.382 177.438 176.094 -0.064 0.000 1.078 314 V CA 0.147 62.459 62.300 0.019 0.000 1.077 314 V CB 0.391 32.179 31.823 -0.058 0.000 1.121 314 V HN 0.602 nan 8.190 nan 0.000 0.468 315 H N 1.867 120.960 119.070 0.039 0.000 2.343 315 H HA 0.186 4.742 4.556 -0.000 0.000 0.322 315 H C 1.841 177.215 175.328 0.077 0.000 1.194 315 H CA 1.138 57.221 56.048 0.059 0.000 1.780 315 H CB -0.549 29.262 29.762 0.082 0.000 1.521 315 H HN 0.748 nan 8.280 nan 0.000 0.638 316 G N 1.785 110.753 108.800 0.279 0.000 3.157 316 G HA2 0.155 4.115 3.960 -0.000 0.000 0.232 316 G HA3 0.155 4.115 3.960 -0.000 0.000 0.232 316 G C -0.334 174.679 174.900 0.189 0.000 0.989 316 G CA 0.148 45.408 45.100 0.265 0.000 1.826 316 G HN 0.073 nan 8.290 nan 0.000 0.580 317 V N 1.058 120.980 119.914 0.013 0.000 2.250 317 V HA 0.374 4.494 4.120 -0.000 0.000 0.268 317 V C -0.715 175.163 176.094 -0.361 0.000 1.043 317 V CA -0.972 61.270 62.300 -0.097 0.000 0.814 317 V CB -0.564 31.201 31.823 -0.097 0.000 1.072 317 V HN 0.328 nan 8.190 nan 0.000 0.451 318 Y N 1.463 121.838 120.300 0.124 0.000 2.621 318 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 318 Y C -0.240 175.780 175.900 0.201 0.000 1.074 318 Y CA -1.320 56.875 58.100 0.159 0.000 1.149 318 Y CB 1.571 40.099 38.460 0.113 0.000 1.302 318 Y HN 0.515 nan 8.280 nan 0.000 0.501 319 Y N 2.289 122.738 120.300 0.248 0.000 2.504 319 Y HA 0.213 4.763 4.550 -0.000 0.000 0.351 319 Y C -0.323 175.644 175.900 0.111 0.000 0.988 319 Y CA -1.195 57.007 58.100 0.170 0.000 1.239 319 Y CB 0.107 38.740 38.460 0.290 0.000 1.128 319 Y HN 0.486 nan 8.280 nan 0.000 0.525 320 D N 9.231 129.398 120.400 -0.388 0.000 2.374 320 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 320 D C -2.073 173.739 176.300 -0.814 0.000 1.229 320 D CA -1.677 52.060 54.000 -0.438 0.000 0.895 320 D CB 1.424 42.108 40.800 -0.194 0.000 1.046 320 D HN 0.423 nan 8.370 nan 0.000 0.498 321 P HA 0.020 nan 4.420 nan 0.000 0.255 321 P C 0.586 177.732 177.300 -0.256 0.000 1.427 321 P CA 0.118 62.848 63.100 -0.618 0.000 0.863 321 P CB 0.149 31.631 31.700 -0.363 0.000 1.444 322 S N -1.974 113.588 115.700 -0.229 0.000 2.514 322 S HA 0.183 4.653 4.470 -0.000 0.000 0.223 322 S C 0.873 175.400 174.600 -0.121 0.000 1.046 322 S CA -0.170 57.948 58.200 -0.137 0.000 0.914 322 S CB -0.090 63.043 63.200 -0.111 0.000 0.807 322 S HN 0.028 nan 8.310 nan 0.000 0.497 323 K N 2.121 122.431 120.400 -0.149 0.000 2.090 323 K HA 0.406 4.726 4.320 -0.000 0.000 0.249 323 K C -1.199 175.339 176.600 -0.104 0.000 0.995 323 K CA -0.634 55.587 56.287 -0.110 0.000 0.914 323 K CB 0.422 32.861 32.500 -0.102 0.000 1.057 323 K HN 0.353 nan 8.250 nan 0.000 0.462 324 D N 0.636 120.985 120.400 -0.086 0.000 2.217 324 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 324 D C -0.377 175.841 176.300 -0.136 0.000 1.008 324 D CA -0.626 53.313 54.000 -0.101 0.000 0.914 324 D CB 0.667 41.414 40.800 -0.088 0.000 1.182 324 D HN 0.202 nan 8.370 nan 0.000 0.451 325 L N 0.445 121.537 121.223 -0.218 0.000 2.326 325 L HA 0.397 4.737 4.340 -0.000 0.000 0.278 325 L C -0.018 176.649 176.870 -0.337 0.000 1.092 325 L CA -0.608 54.037 54.840 -0.325 0.000 0.810 325 L CB 0.549 42.292 42.059 -0.527 0.000 1.153 325 L HN 0.239 nan 8.230 nan 0.000 0.439 326 I N 2.698 123.058 120.570 -0.351 0.000 2.404 326 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 326 I C -0.046 175.620 176.117 -0.752 0.000 0.992 326 I CA -0.388 60.635 61.300 -0.462 0.000 1.149 326 I CB 1.882 39.729 38.000 -0.255 0.000 1.315 326 I HN 0.623 nan 8.210 nan 0.000 0.446 327 A N 5.794 128.158 122.820 -0.760 0.000 2.291 327 A HA 0.545 4.865 4.320 -0.000 0.000 0.311 327 A C -0.563 176.744 177.584 -0.462 0.000 1.224 327 A CA -0.505 51.106 52.037 -0.709 0.000 0.821 327 A CB 0.529 18.932 19.000 -0.996 0.000 1.172 327 A HN 0.732 nan 8.150 nan 0.000 0.494 328 E N 2.235 122.195 120.200 -0.401 0.000 2.134 328 E HA 0.491 4.841 4.350 -0.000 0.000 0.278 328 E C -0.921 175.625 176.600 -0.089 0.000 0.959 328 E CA -0.169 56.110 56.400 -0.201 0.000 0.783 328 E CB 1.416 31.015 29.700 -0.170 0.000 1.095 328 E HN 0.660 nan 8.360 nan 0.000 0.399 329 I N 3.409 123.980 120.570 0.002 0.000 2.525 329 I HA 0.213 4.383 4.170 -0.000 0.000 0.301 329 I C -0.145 176.059 176.117 0.144 0.000 0.992 329 I CA -0.838 60.518 61.300 0.093 0.000 1.162 329 I CB 1.428 39.467 38.000 0.065 0.000 1.332 329 I HN 0.344 nan 8.210 nan 0.000 0.458 330 Q N 5.017 124.952 119.800 0.225 0.000 2.347 330 Q HA 0.399 4.739 4.340 -0.000 0.000 0.271 330 Q C -1.108 175.049 176.000 0.261 0.000 1.064 330 Q CA -1.073 54.853 55.803 0.206 0.000 0.800 330 Q CB 2.544 31.336 28.738 0.090 0.000 1.304 330 Q HN 0.484 nan 8.270 nan 0.000 0.438 331 K N 1.483 121.951 120.400 0.114 0.000 2.383 331 K HA -0.026 4.294 4.320 -0.000 0.000 0.286 331 K C 0.298 176.674 176.600 -0.374 0.000 1.051 331 K CA 0.237 56.251 56.287 -0.454 0.000 0.974 331 K CB 0.732 33.014 32.500 -0.363 0.000 0.968 331 K HN 0.513 nan 8.250 nan 0.000 0.475 332 Q N 2.610 122.094 119.800 -0.527 0.000 2.390 332 Q HA 0.237 4.577 4.340 -0.000 0.000 0.216 332 Q C -0.138 175.672 176.000 -0.317 0.000 0.916 332 Q CA 1.157 56.782 55.803 -0.298 0.000 0.911 332 Q CB 0.802 29.442 28.738 -0.164 0.000 1.035 332 Q HN 0.955 nan 8.270 nan 0.000 0.541 333 G N -0.179 108.372 108.800 -0.415 0.000 2.428 333 G HA2 0.004 3.964 3.960 -0.000 0.000 0.681 333 G HA3 0.004 3.964 3.960 -0.000 0.000 0.681 333 G C -1.374 173.389 174.900 -0.228 0.000 1.340 333 G CA -0.443 44.482 45.100 -0.292 0.000 0.915 333 G HN 0.087 nan 8.290 nan 0.000 0.645 334 Q N -1.395 118.309 119.800 -0.159 0.000 2.411 334 Q HA -0.209 4.131 4.340 -0.000 0.000 0.305 334 Q C 1.641 177.593 176.000 -0.080 0.000 1.273 334 Q CA 2.606 58.350 55.803 -0.099 0.000 0.895 334 Q CB -1.997 26.695 28.738 -0.077 0.000 1.198 334 Q HN 2.975 nan 8.270 nan 0.000 0.470 335 G N -0.903 107.838 108.800 -0.099 0.000 2.148 335 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 335 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 335 G C -0.015 174.907 174.900 0.036 0.000 0.981 335 G CA 0.654 45.763 45.100 0.015 0.000 0.670 335 G HN 0.439 nan 8.290 nan 0.000 0.528 336 Q N -1.310 118.398 119.800 -0.155 0.000 2.274 336 Q HA 0.631 4.971 4.340 -0.000 0.000 0.260 336 Q C -1.007 174.863 176.000 -0.217 0.000 0.974 336 Q CA -0.785 54.998 55.803 -0.033 0.000 0.876 336 Q CB 1.213 29.945 28.738 -0.010 0.000 1.297 336 Q HN 0.347 nan 8.270 nan 0.000 0.446 337 W N 0.980 122.379 121.300 0.166 0.000 2.900 337 W HA 0.330 4.989 4.660 -0.000 0.000 0.336 337 W C -0.558 176.071 176.519 0.184 0.000 1.064 337 W CA -0.566 56.874 57.345 0.159 0.000 1.237 337 W CB 1.718 31.279 29.460 0.168 0.000 1.391 337 W HN 0.430 nan 8.180 nan 0.000 0.468 338 T N 0.444 115.189 114.554 0.318 0.000 2.907 338 T HA 0.743 5.093 4.350 -0.000 0.000 0.284 338 T C -1.101 173.707 174.700 0.179 0.000 1.004 338 T CA -0.648 61.556 62.100 0.173 0.000 1.063 338 T CB 1.327 70.224 68.868 0.047 0.000 0.992 338 T HN 0.383 nan 8.240 nan 0.000 0.483 339 Y N -0.747 119.493 120.300 -0.100 0.000 2.479 339 Y HA 0.743 5.293 4.550 -0.000 0.000 0.338 339 Y C -1.330 174.406 175.900 -0.273 0.000 1.055 339 Y CA -1.434 56.561 58.100 -0.174 0.000 1.023 339 Y CB 1.368 39.784 38.460 -0.074 0.000 1.287 339 Y HN 0.459 nan 8.280 nan 0.000 0.447 340 Q N 3.655 123.314 119.800 -0.236 0.000 2.345 340 Q HA 0.687 5.027 4.340 -0.000 0.000 0.268 340 Q C -1.237 174.613 176.000 -0.249 0.000 1.054 340 Q CA -0.671 54.959 55.803 -0.287 0.000 0.835 340 Q CB 2.972 31.468 28.738 -0.403 0.000 1.339 340 Q HN 0.819 nan 8.270 nan 0.000 0.447 341 I N 3.597 124.065 120.570 -0.169 0.000 2.420 341 I HA 0.367 4.537 4.170 -0.000 0.000 0.282 341 I C -1.129 174.881 176.117 -0.178 0.000 1.019 341 I CA -0.853 60.292 61.300 -0.258 0.000 1.130 341 I CB 0.351 38.302 38.000 -0.082 0.000 1.262 341 I HN 0.642 nan 8.210 nan 0.000 0.454 342 Y N 4.078 124.301 120.300 -0.128 0.000 2.914 342 Y HA 0.618 5.168 4.550 -0.000 0.000 0.315 342 Y C 0.328 176.152 175.900 -0.126 0.000 1.345 342 Y CA -1.081 56.964 58.100 -0.093 0.000 1.121 342 Y CB 0.738 39.170 38.460 -0.047 0.000 1.363 342 Y HN 0.394 nan 8.280 nan 0.000 0.566 343 Q N -1.410 118.584 119.800 0.323 0.000 2.286 343 Q HA 0.249 4.589 4.340 -0.000 0.000 0.243 343 Q C -0.934 175.103 176.000 0.062 0.000 0.752 343 Q CA 0.032 55.923 55.803 0.146 0.000 0.950 343 Q CB 1.489 30.252 28.738 0.041 0.000 1.253 343 Q HN 0.590 nan 8.270 nan 0.000 0.492 344 E N 1.855 122.050 120.200 -0.009 0.000 2.272 344 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 344 E C -2.669 173.814 176.600 -0.195 0.000 0.877 344 E CA -2.137 54.213 56.400 -0.084 0.000 0.755 344 E CB 1.966 31.655 29.700 -0.019 0.000 1.192 344 E HN -0.018 nan 8.360 nan 0.000 0.422 345 P HA -0.102 nan 4.420 nan 0.000 0.261 345 P C -0.206 177.295 177.300 0.336 0.000 1.165 345 P CA 0.409 63.462 63.100 -0.078 0.000 0.759 345 P CB 0.093 31.954 31.700 0.268 0.000 0.772 346 F N 0.124 119.957 119.950 -0.195 0.000 2.914 346 F HA -0.204 4.322 4.527 -0.000 0.000 0.304 346 F C 0.717 176.450 175.800 -0.112 0.000 0.712 346 F CA 0.957 58.880 58.000 -0.129 0.000 1.211 346 F CB -2.102 36.779 39.000 -0.199 0.000 1.515 346 F HN 0.393 nan 8.300 nan 0.000 0.350 347 K N 1.253 121.700 120.400 0.079 0.000 2.762 347 K HA 0.349 4.669 4.320 -0.000 0.000 0.180 347 K C -0.269 176.395 176.600 0.106 0.000 1.067 347 K CA -0.441 55.880 56.287 0.057 0.000 0.973 347 K CB 0.478 33.008 32.500 0.049 0.000 1.290 347 K HN 0.175 nan 8.250 nan 0.000 0.604 348 N N 1.211 119.989 118.700 0.129 0.000 2.482 348 N HA 0.123 4.863 4.740 -0.000 0.000 0.260 348 N C 0.865 176.457 175.510 0.137 0.000 1.236 348 N CA -0.143 53.012 53.050 0.174 0.000 0.938 348 N CB 0.870 39.477 38.487 0.200 0.000 1.128 348 N HN 0.250 nan 8.380 nan 0.000 0.448 349 L N -0.411 120.910 121.223 0.165 0.000 2.766 349 L HA 0.373 4.713 4.340 -0.000 0.000 0.242 349 L C 0.259 177.288 176.870 0.265 0.000 1.136 349 L CA -0.054 54.931 54.840 0.241 0.000 0.933 349 L CB -0.294 41.981 42.059 0.361 0.000 1.241 349 L HN 0.644 nan 8.230 nan 0.000 0.522 350 K N 0.699 121.203 120.400 0.173 0.000 2.801 350 K HA 0.261 4.581 4.320 -0.000 0.000 0.287 350 K C -1.335 175.268 176.600 0.006 0.000 1.084 350 K CA -0.276 56.075 56.287 0.107 0.000 0.901 350 K CB 1.281 33.880 32.500 0.166 0.000 1.405 350 K HN -0.033 nan 8.250 nan 0.000 0.378 351 T N 0.109 114.606 114.554 -0.096 0.000 3.032 351 T HA 0.802 5.152 4.350 -0.000 0.000 0.312 351 T C -0.148 174.260 174.700 -0.487 0.000 1.078 351 T CA -0.163 61.773 62.100 -0.274 0.000 1.028 351 T CB 1.724 70.564 68.868 -0.047 0.000 1.091 351 T HN 0.742 nan 8.240 nan 0.000 0.457 352 G N 1.068 109.181 108.800 -1.144 0.000 3.166 352 G HA2 0.858 4.818 3.960 -0.000 0.000 0.267 352 G HA3 0.858 4.818 3.960 -0.000 0.000 0.267 352 G C -1.465 173.050 174.900 -0.642 0.000 1.256 352 G CA -1.139 43.342 45.100 -1.031 0.000 0.859 352 G HN 1.145 nan 8.290 nan 0.000 0.590 353 K N -0.921 119.438 120.400 -0.068 0.000 2.535 353 K HA 0.253 4.573 4.320 -0.000 0.000 0.310 353 K C -2.026 174.803 176.600 0.381 0.000 1.178 353 K CA -0.796 55.634 56.287 0.239 0.000 1.052 353 K CB 0.409 32.984 32.500 0.126 0.000 1.364 353 K HN 0.568 nan 8.250 nan 0.000 0.475 354 Y N 3.213 123.731 120.300 0.364 0.000 2.295 354 Y HA 0.667 5.217 4.550 -0.000 0.000 0.331 354 Y C -0.373 175.689 175.900 0.269 0.000 1.311 354 Y CA 0.946 59.197 58.100 0.252 0.000 1.430 354 Y CB 1.450 40.001 38.460 0.151 0.000 1.339 354 Y HN 0.955 nan 8.280 nan 0.000 0.552 355 A N 3.600 126.201 122.820 -0.365 0.000 2.601 355 A HA 0.474 4.794 4.320 -0.000 0.000 0.303 355 A C -0.482 176.774 177.584 -0.547 0.000 1.004 355 A CA -0.350 51.586 52.037 -0.169 0.000 0.742 355 A CB 0.649 19.640 19.000 -0.014 0.000 1.250 355 A HN 0.874 nan 8.150 nan 0.000 0.406 356 R N 0.463 120.790 120.500 -0.289 0.000 2.773 356 R HA 0.459 4.799 4.340 -0.000 0.000 0.196 356 R C -0.330 175.927 176.300 -0.072 0.000 0.938 356 R CA 0.694 56.650 56.100 -0.240 0.000 1.265 356 R CB 0.529 30.675 30.300 -0.257 0.000 1.668 356 R HN 0.816 nan 8.270 nan 0.000 0.583 357 M N 0.246 119.840 119.600 -0.009 0.000 2.265 357 M HA 0.285 4.765 4.480 -0.000 0.000 0.251 357 M C 0.330 176.643 176.300 0.022 0.000 1.005 357 M CA -0.124 55.179 55.300 0.005 0.000 0.998 357 M CB 1.582 34.187 32.600 0.009 0.000 2.070 357 M HN 0.136 nan 8.290 nan 0.000 0.476 358 R N 2.711 123.214 120.500 0.006 0.000 2.075 358 R HA 0.135 4.475 4.340 -0.000 0.000 0.230 358 R C 1.198 177.498 176.300 -0.000 0.000 1.140 358 R CA 2.083 58.183 56.100 0.001 0.000 0.928 358 R CB -1.368 28.925 30.300 -0.012 0.000 0.834 358 R HN 0.952 nan 8.270 nan 0.000 0.429 359 G N -2.130 106.667 108.800 -0.005 0.000 4.110 359 G HA2 0.494 4.453 3.960 -0.000 0.000 0.292 359 G HA3 0.494 4.453 3.960 -0.000 0.000 0.292 359 G C 0.818 175.714 174.900 -0.007 0.000 1.020 359 G CA 0.896 45.991 45.100 -0.007 0.000 0.808 359 G HN 0.807 nan 8.290 nan 0.000 0.474 360 A N 0.122 122.940 122.820 -0.004 0.000 2.353 360 A HA 0.438 4.758 4.320 -0.000 0.000 0.218 360 A C 1.747 179.327 177.584 -0.007 0.000 1.760 360 A CA 1.326 53.360 52.037 -0.005 0.000 0.638 360 A CB -0.746 18.252 19.000 -0.004 0.000 1.280 360 A HN 0.896 nan 8.150 nan 0.000 0.511 361 H N -0.204 118.861 119.070 -0.008 0.000 2.708 361 H HA 0.575 5.131 4.556 -0.000 0.000 0.309 361 H C 0.755 176.065 175.328 -0.031 0.000 1.084 361 H CA 0.748 56.785 56.048 -0.019 0.000 1.165 361 H CB -1.783 27.968 29.762 -0.018 0.000 1.388 361 H HN 0.890 nan 8.280 nan 0.000 0.553 362 T N 1.269 115.817 114.554 -0.010 0.000 2.759 362 T HA 0.300 4.650 4.350 -0.000 0.000 0.273 362 T C 0.332 175.029 174.700 -0.004 0.000 0.938 362 T CA 0.157 62.262 62.100 0.009 0.000 1.197 362 T CB -0.601 68.276 68.868 0.015 0.000 0.887 362 T HN 0.647 nan 8.240 nan 0.000 0.540 363 N N 3.380 122.070 118.700 -0.017 0.000 2.577 363 N HA 0.228 4.968 4.740 -0.000 0.000 0.275 363 N C 0.429 175.952 175.510 0.022 0.000 1.091 363 N CA -0.727 52.300 53.050 -0.038 0.000 0.843 363 N CB 1.213 39.624 38.487 -0.126 0.000 1.295 363 N HN 0.376 nan 8.380 nan 0.000 0.530 364 D N 1.760 122.234 120.400 0.123 0.000 2.569 364 D HA -0.245 4.395 4.640 -0.000 0.000 0.191 364 D C 1.580 177.986 176.300 0.176 0.000 1.042 364 D CA 1.657 55.832 54.000 0.292 0.000 0.873 364 D CB -0.080 40.873 40.800 0.255 0.000 0.946 364 D HN 0.370 nan 8.370 nan 0.000 0.467 365 V N 0.895 120.850 119.914 0.068 0.000 2.215 365 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 365 V C 2.574 178.617 176.094 -0.084 0.000 1.047 365 V CA 2.385 64.710 62.300 0.042 0.000 0.999 365 V CB -0.589 31.262 31.823 0.046 0.000 0.635 365 V HN 0.262 nan 8.190 nan 0.000 0.450 366 K N -0.614 119.591 120.400 -0.325 0.000 2.107 366 K HA -0.334 3.986 4.320 -0.000 0.000 0.211 366 K C 2.174 178.564 176.600 -0.350 0.000 1.049 366 K CA 2.394 58.241 56.287 -0.734 0.000 0.927 366 K CB -0.215 31.408 32.500 -1.462 0.000 0.714 366 K HN 0.598 nan 8.250 nan 0.000 0.452 367 Q N 0.242 119.917 119.800 -0.208 0.000 1.993 367 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 367 Q C 2.208 177.873 176.000 -0.559 0.000 0.984 367 Q CA 1.642 57.344 55.803 -0.170 0.000 0.837 367 Q CB -0.290 28.575 28.738 0.213 0.000 0.902 367 Q HN 0.281 nan 8.270 nan 0.000 0.423 368 L N 0.795 121.623 121.223 -0.659 0.000 2.021 368 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 368 L C 2.519 179.193 176.870 -0.327 0.000 1.074 368 L CA 2.598 56.997 54.840 -0.736 0.000 0.760 368 L CB -1.093 40.744 42.059 -0.370 0.000 0.889 368 L HN 0.396 nan 8.230 nan 0.000 0.433 369 T N -2.138 112.400 114.554 -0.026 0.000 2.777 369 T HA -0.187 4.162 4.350 -0.000 0.000 0.266 369 T C 1.715 176.341 174.700 -0.124 0.000 1.040 369 T CA 1.613 63.822 62.100 0.181 0.000 1.141 369 T CB -0.365 68.666 68.868 0.271 0.000 0.868 369 T HN 0.597 nan 8.240 nan 0.000 0.444 370 E N 0.871 120.898 120.200 -0.288 0.000 2.072 370 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 370 E C 2.644 178.835 176.600 -0.681 0.000 0.985 370 E CA 1.020 57.190 56.400 -0.383 0.000 0.801 370 E CB -0.343 29.207 29.700 -0.249 0.000 0.750 370 E HN 0.684 nan 8.360 nan 0.000 0.452 371 A N 1.122 123.298 122.820 -1.074 0.000 1.972 371 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 371 A C 2.489 179.720 177.584 -0.588 0.000 1.169 371 A CA 0.966 52.360 52.037 -1.071 0.000 0.635 371 A CB -0.549 17.832 19.000 -1.033 0.000 0.810 371 A HN 0.105 nan 8.150 nan 0.000 0.446 372 V N -0.362 119.254 119.914 -0.497 0.000 2.427 372 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 372 V C 2.581 178.484 176.094 -0.318 0.000 1.051 372 V CA 2.307 64.296 62.300 -0.518 0.000 1.048 372 V CB -0.696 30.822 31.823 -0.508 0.000 0.666 372 V HN 0.657 nan 8.190 nan 0.000 0.456 373 Q N -0.984 118.658 119.800 -0.263 0.000 2.297 373 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 373 Q C 2.158 178.179 176.000 0.036 0.000 0.962 373 Q CA 1.029 56.776 55.803 -0.093 0.000 0.879 373 Q CB 0.015 28.530 28.738 -0.372 0.000 0.947 373 Q HN 0.422 nan 8.270 nan 0.000 0.462 374 K N 0.644 120.987 120.400 -0.096 0.000 1.991 374 K HA -0.003 4.317 4.320 -0.000 0.000 0.208 374 K C 1.741 178.280 176.600 -0.102 0.000 1.038 374 K CA 1.038 57.300 56.287 -0.042 0.000 0.943 374 K CB -0.464 32.013 32.500 -0.039 0.000 0.736 374 K HN 0.080 nan 8.250 nan 0.000 0.440 375 I N 1.017 121.424 120.570 -0.273 0.000 2.182 375 I HA -0.429 3.741 4.170 -0.000 0.000 0.248 375 I C 1.860 177.958 176.117 -0.032 0.000 1.073 375 I CA 1.658 62.782 61.300 -0.292 0.000 1.335 375 I CB -0.885 36.922 38.000 -0.323 0.000 1.031 375 I HN 0.238 nan 8.210 nan 0.000 0.420 376 T N 0.215 114.838 114.554 0.115 0.000 2.496 376 T HA -0.204 4.146 4.350 -0.000 0.000 0.254 376 T C 1.890 176.546 174.700 -0.072 0.000 1.161 376 T CA 2.378 64.501 62.100 0.037 0.000 1.231 376 T CB -0.626 68.194 68.868 -0.080 0.000 0.866 376 T HN 0.349 nan 8.240 nan 0.000 0.396 377 T N 2.076 116.655 114.554 0.042 0.000 2.701 377 T HA -0.243 4.107 4.350 -0.000 0.000 0.265 377 T C 1.866 176.651 174.700 0.141 0.000 1.032 377 T CA 1.984 64.191 62.100 0.178 0.000 1.158 377 T CB -0.570 68.536 68.868 0.395 0.000 0.854 377 T HN 0.494 nan 8.240 nan 0.000 0.463 378 E N 0.677 120.884 120.200 0.011 0.000 2.021 378 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 378 E C 2.685 179.277 176.600 -0.014 0.000 1.015 378 E CA 1.722 58.016 56.400 -0.177 0.000 0.824 378 E CB -0.263 29.091 29.700 -0.576 0.000 0.762 378 E HN 0.667 nan 8.360 nan 0.000 0.454 379 S N 1.152 116.867 115.700 0.025 0.000 2.387 379 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 379 S C 2.083 176.746 174.600 0.104 0.000 1.035 379 S CA 1.194 59.534 58.200 0.232 0.000 1.014 379 S CB -0.736 62.619 63.200 0.260 0.000 0.836 379 S HN 0.219 nan 8.310 nan 0.000 0.466 380 I N 1.103 121.624 120.570 -0.082 0.000 2.423 380 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 380 I C 2.315 178.391 176.117 -0.068 0.000 1.151 380 I CA 0.852 62.007 61.300 -0.243 0.000 1.421 380 I CB -0.426 37.240 38.000 -0.557 0.000 1.079 380 I HN 0.242 nan 8.210 nan 0.000 0.431 381 V N 0.831 120.784 119.914 0.065 0.000 2.379 381 V HA -0.144 3.976 4.120 -0.000 0.000 0.243 381 V C 2.240 178.441 176.094 0.178 0.000 1.035 381 V CA 1.365 63.774 62.300 0.181 0.000 1.035 381 V CB -0.045 31.996 31.823 0.363 0.000 0.673 381 V HN 0.263 nan 8.190 nan 0.000 0.457 382 I N -1.061 119.515 120.570 0.010 0.000 2.179 382 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 382 I C 1.851 177.706 176.117 -0.436 0.000 1.088 382 I CA 1.827 62.906 61.300 -0.367 0.000 1.357 382 I CB -0.226 37.114 38.000 -1.099 0.000 1.051 382 I HN 0.428 nan 8.210 nan 0.000 0.409 383 W N 0.213 121.338 121.300 -0.291 0.000 2.702 383 W HA 0.371 5.031 4.660 -0.000 0.000 0.369 383 W C 1.190 177.108 176.519 -1.002 0.000 0.987 383 W CA 0.285 57.248 57.345 -0.637 0.000 1.702 383 W CB -0.056 29.042 29.460 -0.603 0.000 1.138 383 W HN 0.289 nan 8.180 nan 0.000 0.552 384 G N 3.175 111.538 108.800 -0.728 0.000 2.283 384 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.280 384 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.280 384 G C 0.036 175.038 174.900 0.170 0.000 1.029 384 G CA 1.254 46.222 45.100 -0.220 0.000 0.840 384 G HN 0.418 nan 8.290 nan 0.000 0.505 385 K N -1.634 118.823 120.400 0.094 0.000 2.583 385 K HA 0.592 4.912 4.320 -0.000 0.000 0.260 385 K C -0.248 176.331 176.600 -0.035 0.000 0.931 385 K CA -0.308 56.069 56.287 0.150 0.000 0.849 385 K CB 0.642 33.196 32.500 0.090 0.000 1.347 385 K HN 0.628 nan 8.250 nan 0.000 0.425 386 T N 1.087 115.599 114.554 -0.070 0.000 2.910 386 T HA 0.507 4.857 4.350 -0.000 0.000 0.293 386 T C -1.583 173.025 174.700 -0.153 0.000 1.015 386 T CA -0.998 60.999 62.100 -0.171 0.000 1.094 386 T CB 0.692 69.437 68.868 -0.204 0.000 0.968 386 T HN 0.564 nan 8.240 nan 0.000 0.521 387 P HA 0.372 nan 4.420 nan 0.000 0.312 387 P C -0.952 176.156 177.300 -0.320 0.000 1.308 387 P CA -0.705 62.163 63.100 -0.387 0.000 0.743 387 P CB 0.708 32.014 31.700 -0.658 0.000 1.364 388 K N 0.202 120.350 120.400 -0.421 0.000 2.613 388 K HA 0.350 4.670 4.320 -0.000 0.000 0.248 388 K C -1.281 175.147 176.600 -0.287 0.000 0.959 388 K CA -0.568 55.598 56.287 -0.201 0.000 0.855 388 K CB 0.556 32.968 32.500 -0.147 0.000 1.143 388 K HN 0.223 nan 8.250 nan 0.000 0.437 389 F N 3.163 123.032 119.950 -0.136 0.000 2.424 389 F HA 0.286 4.813 4.527 -0.000 0.000 0.356 389 F C 0.975 176.645 175.800 -0.218 0.000 1.110 389 F CA -0.424 57.469 58.000 -0.179 0.000 1.161 389 F CB 0.756 39.647 39.000 -0.182 0.000 1.115 389 F HN 0.108 nan 8.300 nan 0.000 0.507 390 K N 5.496 125.859 120.400 -0.062 0.000 2.183 390 K HA 0.286 4.605 4.320 -0.000 0.000 0.272 390 K C -0.656 175.891 176.600 -0.088 0.000 1.113 390 K CA -0.128 56.108 56.287 -0.084 0.000 0.949 390 K CB 0.226 32.701 32.500 -0.041 0.000 1.365 390 K HN 0.563 nan 8.250 nan 0.000 0.420 391 L N 5.505 126.606 121.223 -0.203 0.000 2.313 391 L HA 0.187 4.527 4.340 -0.000 0.000 0.282 391 L C -1.678 175.177 176.870 -0.026 0.000 1.092 391 L CA -1.954 52.756 54.840 -0.218 0.000 0.831 391 L CB 0.399 42.119 42.059 -0.566 0.000 1.159 391 L HN 0.298 nan 8.230 nan 0.000 0.442 392 P HA 0.208 nan 4.420 nan 0.000 0.244 392 P C -0.566 176.829 177.300 0.158 0.000 1.769 392 P CA 0.361 63.534 63.100 0.122 0.000 1.102 392 P CB 0.486 32.283 31.700 0.161 0.000 1.937 393 I N -0.271 120.406 120.570 0.178 0.000 2.763 393 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 393 I C -1.238 174.930 176.117 0.085 0.000 1.610 393 I CA -0.919 60.480 61.300 0.165 0.000 1.002 393 I CB 2.470 40.594 38.000 0.207 0.000 1.416 393 I HN -0.032 nan 8.210 nan 0.000 0.479 394 Q N 6.133 125.943 119.800 0.017 0.000 2.247 394 Q HA -0.012 4.327 4.340 -0.000 0.000 0.288 394 Q C 0.993 176.771 176.000 -0.370 0.000 1.079 394 Q CA 0.518 56.265 55.803 -0.092 0.000 0.932 394 Q CB 1.016 29.743 28.738 -0.019 0.000 1.133 394 Q HN 0.673 nan 8.270 nan 0.000 0.377 395 K N 3.703 123.695 120.400 -0.679 0.000 2.097 395 K HA -0.311 4.009 4.320 -0.000 0.000 0.214 395 K C 0.861 177.113 176.600 -0.579 0.000 1.052 395 K CA 2.434 57.967 56.287 -1.256 0.000 0.932 395 K CB 0.200 32.377 32.500 -0.537 0.000 0.716 395 K HN 0.646 nan 8.250 nan 0.000 0.455 396 E N -0.239 119.817 120.200 -0.240 0.000 2.072 396 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 396 E C 2.021 178.577 176.600 -0.074 0.000 0.982 396 E CA 1.807 58.144 56.400 -0.105 0.000 0.803 396 E CB -0.354 29.328 29.700 -0.030 0.000 0.755 396 E HN 0.371 nan 8.360 nan 0.000 0.453 397 T N 0.851 115.400 114.554 -0.008 0.000 2.684 397 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 397 T C 1.334 176.121 174.700 0.145 0.000 1.036 397 T CA 1.260 63.447 62.100 0.146 0.000 1.148 397 T CB -0.454 68.525 68.868 0.186 0.000 0.863 397 T HN 0.385 nan 8.240 nan 0.000 0.436 398 W N 2.250 123.487 121.300 -0.104 0.000 2.333 398 W HA -0.148 4.512 4.660 -0.000 0.000 0.316 398 W C 1.905 178.426 176.519 0.003 0.000 1.215 398 W CA 1.491 58.784 57.345 -0.085 0.000 1.278 398 W CB -0.364 28.944 29.460 -0.253 0.000 1.154 398 W HN 0.403 nan 8.180 nan 0.000 0.486 399 E N -0.530 119.662 120.200 -0.013 0.000 2.160 399 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 399 E C 2.024 178.463 176.600 -0.268 0.000 0.991 399 E CA 2.197 58.557 56.400 -0.065 0.000 0.810 399 E CB -0.238 29.342 29.700 -0.199 0.000 0.742 399 E HN 0.237 nan 8.360 nan 0.000 0.466 400 T N -0.488 113.845 114.554 -0.368 0.000 2.770 400 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 400 T C 1.159 175.287 174.700 -0.953 0.000 1.039 400 T CA 1.092 62.762 62.100 -0.717 0.000 1.142 400 T CB -0.261 67.999 68.868 -1.015 0.000 0.868 400 T HN 0.363 nan 8.240 nan 0.000 0.435 401 W N 1.084 122.176 121.300 -0.346 0.000 3.114 401 W HA 0.261 4.921 4.660 -0.000 0.000 0.279 401 W C 2.099 178.294 176.519 -0.540 0.000 1.277 401 W CA -1.237 55.874 57.345 -0.390 0.000 1.630 401 W CB -0.219 29.112 29.460 -0.216 0.000 1.087 401 W HN 0.339 nan 8.180 nan 0.000 0.637 402 W N 0.244 121.093 121.300 -0.752 0.000 2.335 402 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 402 W C 1.697 177.972 176.519 -0.407 0.000 1.213 402 W CA 1.840 58.628 57.345 -0.928 0.000 1.274 402 W CB -1.925 26.573 29.460 -1.604 0.000 1.148 402 W HN -0.144 nan 8.180 nan 0.000 0.498 403 T N 1.247 114.928 114.554 -1.455 0.000 2.969 403 T HA -0.276 4.074 4.350 -0.000 0.000 0.271 403 T C 1.570 176.007 174.700 -0.438 0.000 1.127 403 T CA 2.255 63.638 62.100 -1.195 0.000 1.102 403 T CB -0.330 67.745 68.868 -1.321 0.000 0.855 403 T HN 0.219 nan 8.240 nan 0.000 0.536 404 E N -0.217 119.767 120.200 -0.360 0.000 2.072 404 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 404 E C 0.493 176.809 176.600 -0.472 0.000 0.982 404 E CA 1.156 57.319 56.400 -0.395 0.000 0.803 404 E CB -0.061 29.350 29.700 -0.482 0.000 0.755 404 E HN 0.802 nan 8.360 nan 0.000 0.453 405 Y N -1.315 119.006 120.300 0.035 0.000 2.696 405 Y HA 0.225 4.775 4.550 -0.000 0.000 0.260 405 Y C -0.185 175.769 175.900 0.090 0.000 1.165 405 Y CA -0.814 57.309 58.100 0.038 0.000 1.189 405 Y CB 0.145 38.608 38.460 0.005 0.000 1.180 405 Y HN 0.047 nan 8.280 nan 0.000 0.538 406 W N 2.808 124.129 121.300 0.035 0.000 2.315 406 W HA 0.237 4.896 4.660 -0.000 0.000 0.316 406 W C -0.050 176.456 176.519 -0.022 0.000 1.211 406 W CA 0.108 57.482 57.345 0.048 0.000 1.201 406 W CB 1.204 30.759 29.460 0.159 0.000 1.184 406 W HN 0.272 nan 8.180 nan 0.000 0.544 407 Q N 3.230 122.819 119.800 -0.352 0.000 2.140 407 Q HA 0.201 4.541 4.340 -0.000 0.000 0.227 407 Q C 0.406 176.138 176.000 -0.446 0.000 0.798 407 Q CA -0.213 55.424 55.803 -0.276 0.000 0.987 407 Q CB 1.434 30.025 28.738 -0.245 0.000 1.161 407 Q HN 0.384 nan 8.270 nan 0.000 0.480 408 A N 0.814 123.134 122.820 -0.832 0.000 2.304 408 A HA 0.295 4.615 4.320 -0.000 0.000 0.271 408 A C 1.156 178.491 177.584 -0.414 0.000 1.091 408 A CA -0.023 51.423 52.037 -0.983 0.000 0.812 408 A CB 0.460 18.256 19.000 -2.007 0.000 1.056 408 A HN 0.248 nan 8.150 nan 0.000 0.489 409 T N -1.537 112.732 114.554 -0.474 0.000 3.065 409 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 409 T C 0.598 175.397 174.700 0.166 0.000 1.099 409 T CA 0.153 62.212 62.100 -0.068 0.000 1.063 409 T CB -0.289 68.560 68.868 -0.032 0.000 0.948 409 T HN 0.702 nan 8.240 nan 0.000 0.506 410 W N 0.684 122.193 121.300 0.348 0.000 2.492 410 W HA 0.785 5.445 4.660 -0.000 0.000 0.373 410 W C -0.767 176.026 176.519 0.458 0.000 1.323 410 W CA -1.612 55.949 57.345 0.360 0.000 1.406 410 W CB 0.566 30.225 29.460 0.332 0.000 1.398 410 W HN -0.095 nan 8.180 nan 0.000 0.671 411 I N 1.749 122.793 120.570 0.790 0.000 2.692 411 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 411 I C -2.109 174.181 176.117 0.289 0.000 1.200 411 I CA -1.977 59.629 61.300 0.511 0.000 1.036 411 I CB 2.702 40.701 38.000 -0.001 0.000 1.258 411 I HN 0.023 nan 8.210 nan 0.000 0.421 412 P HA 0.399 nan 4.420 nan 0.000 0.332 412 P C -1.192 175.930 177.300 -0.296 0.000 1.298 412 P CA -0.375 62.771 63.100 0.076 0.000 0.755 412 P CB 1.046 32.953 31.700 0.345 0.000 1.465 413 E N -0.781 119.309 120.200 -0.184 0.000 2.195 413 E HA 0.426 4.776 4.350 -0.000 0.000 0.271 413 E C -0.796 175.678 176.600 -0.211 0.000 0.923 413 E CA -0.130 56.050 56.400 -0.366 0.000 0.790 413 E CB 1.273 30.862 29.700 -0.186 0.000 1.155 413 E HN 0.481 nan 8.360 nan 0.000 0.402 414 W N 0.697 121.880 121.300 -0.195 0.000 3.042 414 W HA 0.622 5.282 4.660 -0.000 0.000 0.342 414 W C -0.970 175.239 176.519 -0.518 0.000 1.240 414 W CA -1.098 56.029 57.345 -0.363 0.000 1.166 414 W CB 0.358 29.463 29.460 -0.592 0.000 1.469 414 W HN 0.474 nan 8.180 nan 0.000 0.579 415 E N 0.218 120.210 120.200 -0.347 0.000 2.392 415 E HA 0.620 4.970 4.350 -0.000 0.000 0.279 415 E C -1.857 174.311 176.600 -0.720 0.000 0.964 415 E CA -0.931 55.184 56.400 -0.476 0.000 0.777 415 E CB 2.042 31.655 29.700 -0.146 0.000 1.249 415 E HN 0.234 nan 8.360 nan 0.000 0.449 416 F N 0.726 120.691 119.950 0.025 0.000 2.397 416 F HA 0.527 5.054 4.527 -0.000 0.000 0.331 416 F C 0.065 175.875 175.800 0.018 0.000 1.090 416 F CA -0.816 57.174 58.000 -0.017 0.000 1.065 416 F CB 1.564 40.558 39.000 -0.010 0.000 1.184 416 F HN 0.221 nan 8.300 nan 0.000 0.499 417 V N 2.216 122.228 119.914 0.164 0.000 2.815 417 V HA 0.232 4.352 4.120 -0.000 0.000 0.314 417 V C 0.328 176.489 176.094 0.112 0.000 1.064 417 V CA -0.931 61.436 62.300 0.112 0.000 0.952 417 V CB 1.805 33.674 31.823 0.077 0.000 1.020 417 V HN 0.732 nan 8.190 nan 0.000 0.439 418 N N 1.196 119.953 118.700 0.096 0.000 2.005 418 N HA -0.118 4.622 4.740 -0.000 0.000 0.199 418 N C 0.624 176.180 175.510 0.077 0.000 1.054 418 N CA 1.947 55.048 53.050 0.084 0.000 0.864 418 N CB -0.074 38.459 38.487 0.076 0.000 1.063 418 N HN 0.796 nan 8.380 nan 0.000 0.428 419 T N -1.144 113.454 114.554 0.073 0.000 3.792 419 T HA 0.218 4.568 4.350 -0.000 0.000 0.438 419 T C -3.136 171.600 174.700 0.060 0.000 1.442 419 T CA -1.104 61.034 62.100 0.063 0.000 1.117 419 T CB 0.814 69.713 68.868 0.051 0.000 1.411 419 T HN -0.178 nan 8.240 nan 0.000 0.453 420 P HA 0.354 nan 4.420 nan 0.000 0.280 420 P C -2.049 175.266 177.300 0.024 0.000 1.386 420 P CA -1.169 61.962 63.100 0.053 0.000 0.899 420 P CB 0.891 32.627 31.700 0.059 0.000 1.098 421 P HA -0.071 nan 4.420 nan 0.000 0.203 421 P C 0.974 178.234 177.300 -0.067 0.000 1.202 421 P CA 0.484 63.575 63.100 -0.015 0.000 0.917 421 P CB 0.048 31.746 31.700 -0.003 0.000 0.750 422 L N -1.329 119.806 121.223 -0.148 0.000 2.607 422 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 422 L C 1.305 177.866 176.870 -0.515 0.000 1.123 422 L CA 0.715 55.374 54.840 -0.300 0.000 0.890 422 L CB -0.096 41.737 42.059 -0.375 0.000 1.103 422 L HN -0.256 nan 8.230 nan 0.000 0.468 423 V N -0.633 119.103 119.914 -0.297 0.000 3.461 423 V HA -0.076 4.044 4.120 -0.000 0.000 0.267 423 V C 2.294 178.433 176.094 0.076 0.000 1.186 423 V CA 0.951 63.165 62.300 -0.144 0.000 1.154 423 V CB -0.666 31.241 31.823 0.139 0.000 0.802 423 V HN 0.449 nan 8.190 nan 0.000 0.474 424 K N 0.967 121.376 120.400 0.014 0.000 2.217 424 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 424 K C 1.028 177.738 176.600 0.184 0.000 1.051 424 K CA 0.700 57.036 56.287 0.083 0.000 0.952 424 K CB -0.034 32.472 32.500 0.011 0.000 0.736 424 K HN 0.464 nan 8.250 nan 0.000 0.453 425 L N 1.477 122.771 121.223 0.117 0.000 2.650 425 L HA 0.046 4.386 4.340 -0.000 0.000 0.239 425 L C 0.057 177.071 176.870 0.239 0.000 1.412 425 L CA -0.187 54.785 54.840 0.220 0.000 1.219 425 L CB -0.479 41.607 42.059 0.045 0.000 1.534 425 L HN 0.279 nan 8.230 nan 0.000 0.430 426 W N 2.202 123.603 121.300 0.169 0.000 1.408 426 W HA 0.200 4.860 4.660 -0.000 0.000 0.292 426 W C -0.543 176.074 176.519 0.164 0.000 0.873 426 W CA -0.938 56.501 57.345 0.156 0.000 2.325 426 W CB 0.472 30.029 29.460 0.161 0.000 1.280 426 W HN 0.286 nan 8.180 nan 0.000 0.508 427 Y N 0.000 120.449 120.300 0.249 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 58.195 58.100 0.159 0.000 1.940 427 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758