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 1n5y_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 PLVKLWYQL 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 0.000 177.323 177.300 0.038 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 I N 0.188 120.784 120.570 0.042 0.000 3.128 2 I HA -0.345 3.825 4.170 0.000 0.000 0.208 2 I C 0.421 176.580 176.117 0.070 0.000 0.807 2 I CA 2.619 63.955 61.300 0.059 0.000 1.159 2 I CB -0.373 37.673 38.000 0.077 0.000 0.912 2 I HN 0.340 nan 8.210 nan 0.000 0.348 3 S N -0.688 115.058 115.700 0.076 0.000 2.541 3 S HA 0.690 5.160 4.470 0.000 0.000 0.271 3 S C -2.461 172.180 174.600 0.069 0.000 1.133 3 S CA -0.621 57.627 58.200 0.079 0.000 0.876 3 S CB 2.029 65.292 63.200 0.105 0.000 1.105 3 S HN 0.279 nan 8.310 nan 0.000 0.470 4 P HA 0.388 nan 4.420 nan 0.000 0.241 4 P C -0.423 176.910 177.300 0.055 0.000 1.783 4 P CA -0.109 63.022 63.100 0.052 0.000 1.052 4 P CB -0.258 31.467 31.700 0.041 0.000 1.594 5 I N 0.126 120.736 120.570 0.068 0.000 2.499 5 I HA 0.190 4.360 4.170 0.000 0.000 0.296 5 I C 0.736 176.895 176.117 0.070 0.000 0.992 5 I CA -0.985 60.357 61.300 0.069 0.000 1.297 5 I CB 1.677 39.728 38.000 0.085 0.000 1.410 5 I HN -0.060 nan 8.210 nan 0.000 0.507 6 E N 3.358 123.596 120.200 0.063 0.000 2.360 6 E HA 0.028 4.378 4.350 0.000 0.000 0.269 6 E C -0.564 176.082 176.600 0.076 0.000 1.022 6 E CA -0.181 56.257 56.400 0.063 0.000 0.887 6 E CB 0.924 30.655 29.700 0.053 0.000 0.990 6 E HN 0.454 nan 8.360 nan 0.000 0.426 7 T N 3.349 117.948 114.554 0.076 0.000 2.834 7 T HA 0.090 4.440 4.350 0.000 0.000 0.298 7 T C -0.591 174.163 174.700 0.089 0.000 0.966 7 T CA -0.355 61.797 62.100 0.087 0.000 1.141 7 T CB 0.442 69.357 68.868 0.078 0.000 0.905 7 T HN 0.289 nan 8.240 nan 0.000 0.535 8 V N 8.942 128.920 119.914 0.108 0.000 2.465 8 V HA 0.531 4.651 4.120 0.000 0.000 0.279 8 V C -2.240 173.929 176.094 0.125 0.000 1.045 8 V CA -2.091 60.281 62.300 0.120 0.000 0.938 8 V CB 1.148 33.060 31.823 0.148 0.000 0.986 8 V HN 0.779 nan 8.190 nan 0.000 0.467 9 P HA 0.453 nan 4.420 nan 0.000 0.274 9 P C -1.436 175.946 177.300 0.136 0.000 1.231 9 P CA -0.130 63.039 63.100 0.115 0.000 0.790 9 P CB 1.003 32.769 31.700 0.110 0.000 0.951 10 V N 1.673 121.634 119.914 0.078 0.000 2.851 10 V HA 0.475 4.595 4.120 0.000 0.000 0.307 10 V C -0.655 175.556 176.094 0.194 0.000 1.129 10 V CA -0.822 61.485 62.300 0.011 0.000 0.932 10 V CB 2.131 33.645 31.823 -0.516 0.000 1.024 10 V HN 0.578 nan 8.190 nan 0.000 0.426 11 K N 3.798 124.315 120.400 0.195 0.000 2.541 11 K HA 0.755 5.075 4.320 0.000 0.000 0.250 11 K C -1.274 175.420 176.600 0.157 0.000 0.950 11 K CA -0.934 55.481 56.287 0.214 0.000 0.805 11 K CB 2.145 34.739 32.500 0.156 0.000 1.166 11 K HN 0.365 nan 8.250 nan 0.000 0.430 12 L N 1.466 122.758 121.223 0.116 0.000 2.492 12 L HA 0.089 4.430 4.340 0.000 0.000 0.280 12 L C 0.673 177.559 176.870 0.027 0.000 1.240 12 L CA -0.061 54.796 54.840 0.027 0.000 0.831 12 L CB -0.263 41.705 42.059 -0.151 0.000 1.100 12 L HN 0.467 nan 8.230 nan 0.000 0.505 13 K N 2.343 122.753 120.400 0.018 0.000 2.561 13 K HA 0.016 4.336 4.320 0.000 0.000 0.280 13 K C -2.071 174.535 176.600 0.011 0.000 0.975 13 K CA -0.889 55.405 56.287 0.011 0.000 1.024 13 K CB -0.318 32.182 32.500 0.001 0.000 0.883 13 K HN 0.507 nan 8.250 nan 0.000 0.496 14 P HA -0.098 nan 4.420 nan 0.000 0.267 14 P C 0.490 177.800 177.300 0.016 0.000 1.201 14 P CA 0.405 63.517 63.100 0.020 0.000 0.775 14 P CB 0.293 32.004 31.700 0.019 0.000 0.854 15 G N 1.118 109.931 108.800 0.022 0.000 2.258 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.274 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.274 15 G C 0.019 174.931 174.900 0.021 0.000 1.021 15 G CA 0.326 45.439 45.100 0.023 0.000 0.798 15 G HN 0.527 nan 8.290 nan 0.000 0.507 16 M N -0.305 119.305 119.600 0.016 0.000 2.393 16 M HA 0.408 4.888 4.480 0.000 0.000 0.299 16 M C -0.732 175.568 176.300 0.000 0.000 1.103 16 M CA -0.851 54.454 55.300 0.008 0.000 0.910 16 M CB 1.998 34.594 32.600 -0.006 0.000 1.659 16 M HN 0.087 nan 8.290 nan 0.000 0.445 17 D N 1.011 121.430 120.400 0.031 0.000 2.487 17 D HA 0.591 5.231 4.640 0.000 0.000 0.262 17 D C 0.208 176.521 176.300 0.023 0.000 1.130 17 D CA 0.070 54.120 54.000 0.084 0.000 1.038 17 D CB 1.444 42.356 40.800 0.187 0.000 1.142 17 D HN 0.698 nan 8.370 nan 0.000 0.575 18 G N -0.169 108.703 108.800 0.120 0.000 2.712 18 G HA2 0.253 4.214 3.960 0.000 0.000 0.258 18 G HA3 0.253 4.214 3.960 0.000 0.000 0.258 18 G C -2.195 172.827 174.900 0.203 0.000 1.241 18 G CA -0.719 44.320 45.100 -0.102 0.000 0.923 18 G HN 0.417 nan 8.290 nan 0.000 0.548 19 P HA 0.233 nan 4.420 nan 0.000 0.282 19 P C -0.982 176.455 177.300 0.228 0.000 1.274 19 P CA -0.008 63.191 63.100 0.167 0.000 0.770 19 P CB 0.899 32.680 31.700 0.135 0.000 0.867 20 K N 3.028 123.520 120.400 0.154 0.000 2.606 20 K HA 0.393 4.713 4.320 0.000 0.000 0.196 20 K C -0.620 176.030 176.600 0.083 0.000 1.048 20 K CA -0.676 55.675 56.287 0.107 0.000 1.017 20 K CB 1.143 33.672 32.500 0.049 0.000 1.413 20 K HN 0.232 nan 8.250 nan 0.000 0.568 21 V N 1.956 121.923 119.914 0.088 0.000 2.513 21 V HA 0.274 4.394 4.120 0.000 0.000 0.299 21 V C 0.214 176.348 176.094 0.066 0.000 1.035 21 V CA -0.989 61.362 62.300 0.086 0.000 0.889 21 V CB 1.835 33.716 31.823 0.096 0.000 0.988 21 V HN 0.466 nan 8.190 nan 0.000 0.440 22 K N 1.935 122.385 120.400 0.082 0.000 2.107 22 K HA 0.384 4.704 4.320 0.000 0.000 0.251 22 K C -0.288 176.340 176.600 0.047 0.000 1.012 22 K CA -0.626 55.699 56.287 0.063 0.000 0.920 22 K CB 0.661 33.207 32.500 0.078 0.000 1.033 22 K HN 0.584 nan 8.250 nan 0.000 0.478 23 Q N 2.031 121.830 119.800 -0.001 0.000 2.314 23 Q HA 0.109 4.449 4.340 0.000 0.000 0.257 23 Q C -1.465 174.559 176.000 0.040 0.000 0.975 23 Q CA -0.461 55.284 55.803 -0.097 0.000 0.933 23 Q CB 0.341 29.015 28.738 -0.106 0.000 1.195 23 Q HN 0.394 nan 8.270 nan 0.000 0.426 24 W N 3.698 125.005 121.300 0.012 0.000 2.150 24 W HA 0.565 5.226 4.660 0.000 0.000 0.341 24 W C -2.258 174.237 176.519 -0.041 0.000 1.276 24 W CA -2.401 54.932 57.345 -0.019 0.000 1.238 24 W CB -0.721 28.720 29.460 -0.032 0.000 1.128 24 W HN 0.530 nan 8.180 nan 0.000 0.581 25 P HA 0.032 nan 4.420 nan 0.000 0.267 25 P C -0.562 176.822 177.300 0.141 0.000 1.195 25 P CA 0.253 63.418 63.100 0.108 0.000 0.773 25 P CB 0.386 32.107 31.700 0.036 0.000 0.837 26 L N 0.469 121.726 121.223 0.057 0.000 2.401 26 L HA 0.408 4.748 4.340 0.000 0.000 0.266 26 L C 0.422 177.291 176.870 -0.001 0.000 0.991 26 L CA -0.813 54.052 54.840 0.042 0.000 0.818 26 L CB 2.339 44.405 42.059 0.011 0.000 1.321 26 L HN 0.283 nan 8.230 nan 0.000 0.413 27 T N -0.246 114.303 114.554 -0.008 0.000 2.869 27 T HA 0.074 4.424 4.350 0.000 0.000 0.295 27 T C 1.024 175.703 174.700 -0.033 0.000 0.987 27 T CA -0.036 62.055 62.100 -0.015 0.000 1.109 27 T CB 1.081 69.949 68.868 0.001 0.000 0.932 27 T HN 0.818 nan 8.240 nan 0.000 0.518 28 E N 2.757 122.939 120.200 -0.030 0.000 2.110 28 E HA -0.351 3.999 4.350 0.000 0.000 0.225 28 E C 1.649 178.199 176.600 -0.083 0.000 1.063 28 E CA 2.504 58.876 56.400 -0.047 0.000 0.906 28 E CB -0.367 29.319 29.700 -0.023 0.000 0.795 28 E HN 0.949 nan 8.360 nan 0.000 0.479 29 E N 0.133 120.308 120.200 -0.042 0.000 2.200 29 E HA -0.335 4.015 4.350 0.000 0.000 0.211 29 E C 1.977 178.402 176.600 -0.291 0.000 1.048 29 E CA 2.173 58.550 56.400 -0.039 0.000 0.851 29 E CB -0.032 29.738 29.700 0.117 0.000 0.747 29 E HN 0.274 nan 8.360 nan 0.000 0.462 30 K N -0.269 119.965 120.400 -0.277 0.000 2.067 30 K HA 0.011 4.331 4.320 0.000 0.000 0.203 30 K C 2.333 178.697 176.600 -0.394 0.000 1.048 30 K CA 1.018 57.020 56.287 -0.475 0.000 0.954 30 K CB -0.056 32.351 32.500 -0.155 0.000 0.737 30 K HN 0.177 nan 8.250 nan 0.000 0.444 31 I N 1.735 122.174 120.570 -0.218 0.000 2.118 31 I HA -0.375 3.795 4.170 0.000 0.000 0.241 31 I C 2.557 178.550 176.117 -0.207 0.000 1.070 31 I CA 1.455 62.655 61.300 -0.166 0.000 1.327 31 I CB -0.385 37.555 38.000 -0.100 0.000 1.034 31 I HN 0.189 nan 8.210 nan 0.000 0.405 32 K N 1.084 121.357 120.400 -0.212 0.000 2.059 32 K HA -0.283 4.037 4.320 0.000 0.000 0.212 32 K C 2.149 178.578 176.600 -0.286 0.000 1.050 32 K CA 2.018 58.183 56.287 -0.202 0.000 0.927 32 K CB -0.182 32.218 32.500 -0.168 0.000 0.714 32 K HN 0.365 nan 8.250 nan 0.000 0.447 33 A N 1.058 123.571 122.820 -0.511 0.000 1.832 33 A HA -0.155 4.165 4.320 0.000 0.000 0.214 33 A C 2.049 179.410 177.584 -0.371 0.000 1.200 33 A CA 1.436 53.102 52.037 -0.618 0.000 0.610 33 A CB -0.877 17.280 19.000 -1.405 0.000 0.842 33 A HN 0.378 nan 8.150 nan 0.000 0.444 34 L N -0.225 120.783 121.223 -0.358 0.000 2.197 34 L HA -0.159 4.181 4.340 0.000 0.000 0.215 34 L C 2.350 179.120 176.870 -0.167 0.000 1.095 34 L CA 1.600 56.302 54.840 -0.230 0.000 0.764 34 L CB -0.372 41.565 42.059 -0.203 0.000 0.897 34 L HN 0.180 nan 8.230 nan 0.000 0.436 35 V N -0.795 119.027 119.914 -0.152 0.000 2.379 35 V HA -0.229 3.891 4.120 0.000 0.000 0.245 35 V C 2.474 178.517 176.094 -0.086 0.000 1.044 35 V CA 1.836 64.080 62.300 -0.093 0.000 1.036 35 V CB -0.201 31.577 31.823 -0.074 0.000 0.664 35 V HN 0.618 nan 8.190 nan 0.000 0.453 36 E N 0.401 120.539 120.200 -0.104 0.000 2.001 36 E HA -0.258 4.092 4.350 0.000 0.000 0.195 36 E C 2.280 178.835 176.600 -0.074 0.000 1.002 36 E CA 2.073 58.428 56.400 -0.076 0.000 0.819 36 E CB -0.338 29.318 29.700 -0.074 0.000 0.769 36 E HN 0.576 nan 8.360 nan 0.000 0.454 37 I N 0.496 121.017 120.570 -0.083 0.000 2.761 37 I HA -0.265 3.905 4.170 0.000 0.000 0.266 37 I C 1.961 178.013 176.117 -0.108 0.000 1.239 37 I CA 1.019 62.279 61.300 -0.067 0.000 1.451 37 I CB -0.074 37.901 38.000 -0.041 0.000 1.096 37 I HN 0.254 nan 8.210 nan 0.000 0.465 38 C N 0.272 119.488 119.300 -0.139 0.000 2.524 38 C HA 0.001 4.462 4.460 0.000 0.000 0.284 38 C C 2.685 177.582 174.990 -0.155 0.000 1.346 38 C CA 1.156 60.040 59.018 -0.223 0.000 1.739 38 C CB -0.668 26.890 27.740 -0.303 0.000 2.119 38 C HN 0.564 nan 8.230 nan 0.000 0.501 39 T N 0.555 115.071 114.554 -0.062 0.000 2.652 39 T HA -0.216 4.134 4.350 0.000 0.000 0.267 39 T C 1.628 176.316 174.700 -0.020 0.000 1.039 39 T CA 1.953 64.053 62.100 0.001 0.000 1.153 39 T CB -0.346 68.519 68.868 -0.004 0.000 0.863 39 T HN 0.542 nan 8.240 nan 0.000 0.428 40 E N 0.375 120.550 120.200 -0.041 0.000 2.338 40 E HA 0.064 4.414 4.350 0.000 0.000 0.197 40 E C 1.919 178.476 176.600 -0.073 0.000 1.007 40 E CA 0.750 57.124 56.400 -0.043 0.000 0.849 40 E CB -0.233 29.448 29.700 -0.032 0.000 0.774 40 E HN 0.451 nan 8.360 nan 0.000 0.506 41 M N -0.496 119.036 119.600 -0.114 0.000 2.476 41 M HA -0.007 4.473 4.480 0.000 0.000 0.262 41 M C 1.683 177.880 176.300 -0.172 0.000 1.111 41 M CA 0.906 56.090 55.300 -0.193 0.000 1.127 41 M CB 0.261 32.693 32.600 -0.280 0.000 1.376 41 M HN 0.051 nan 8.290 nan 0.000 0.465 42 E N 0.762 120.909 120.200 -0.089 0.000 2.122 42 E HA -0.089 4.261 4.350 0.000 0.000 0.190 42 E C 1.568 178.146 176.600 -0.036 0.000 0.977 42 E CA 1.325 57.709 56.400 -0.026 0.000 0.820 42 E CB 0.047 29.807 29.700 0.100 0.000 0.770 42 E HN 0.268 nan 8.360 nan 0.000 0.462 43 K N 0.611 120.990 120.400 -0.035 0.000 1.973 43 K HA -0.130 4.191 4.320 0.000 0.000 0.212 43 K C 2.140 178.716 176.600 -0.040 0.000 1.047 43 K CA 1.750 58.018 56.287 -0.031 0.000 0.937 43 K CB -0.231 32.254 32.500 -0.025 0.000 0.721 43 K HN 0.153 nan 8.250 nan 0.000 0.440 44 E N -0.208 119.962 120.200 -0.051 0.000 2.448 44 E HA -0.135 4.215 4.350 0.000 0.000 0.203 44 E C 0.645 177.209 176.600 -0.060 0.000 1.046 44 E CA 0.583 56.952 56.400 -0.051 0.000 0.871 44 E CB -0.231 29.430 29.700 -0.065 0.000 0.790 44 E HN 0.576 nan 8.360 nan 0.000 0.545 45 G N 1.092 109.851 108.800 -0.069 0.000 2.273 45 G HA2 -0.364 3.596 3.960 0.000 0.000 0.280 45 G HA3 -0.364 3.596 3.960 0.000 0.000 0.280 45 G C 0.616 175.465 174.900 -0.086 0.000 1.047 45 G CA 0.794 45.855 45.100 -0.065 0.000 0.869 45 G HN 0.292 nan 8.290 nan 0.000 0.502 46 K N -1.539 118.766 120.400 -0.157 0.000 2.314 46 K HA 0.332 4.652 4.320 0.000 0.000 0.198 46 K C 0.782 177.237 176.600 -0.242 0.000 1.045 46 K CA 0.339 56.498 56.287 -0.214 0.000 0.988 46 K CB 0.409 32.649 32.500 -0.433 0.000 0.783 46 K HN 0.407 nan 8.250 nan 0.000 0.484 47 I N -0.627 119.805 120.570 -0.229 0.000 3.002 47 I HA 0.190 4.360 4.170 0.000 0.000 0.310 47 I C -1.067 175.017 176.117 -0.055 0.000 1.087 47 I CA -0.785 60.392 61.300 -0.205 0.000 1.017 47 I CB 2.519 40.353 38.000 -0.276 0.000 1.226 47 I HN -0.268 nan 8.210 nan 0.000 0.443 48 S N 2.938 118.629 115.700 -0.016 0.000 2.548 48 S HA 0.490 4.960 4.470 0.000 0.000 0.276 48 S C -0.695 173.811 174.600 -0.157 0.000 1.129 48 S CA -0.970 57.198 58.200 -0.054 0.000 0.931 48 S CB 1.806 64.964 63.200 -0.071 0.000 1.068 48 S HN 0.356 nan 8.310 nan 0.000 0.480 49 K N 1.821 122.042 120.400 -0.299 0.000 2.286 49 K HA 0.468 4.788 4.320 0.000 0.000 0.256 49 K C -0.078 176.333 176.600 -0.315 0.000 0.999 49 K CA 0.127 56.098 56.287 -0.526 0.000 0.908 49 K CB 0.216 32.438 32.500 -0.464 0.000 0.981 49 K HN 0.700 nan 8.250 nan 0.000 0.500 50 I N -3.463 116.920 120.570 -0.311 0.000 2.897 50 I HA 0.453 4.623 4.170 0.000 0.000 0.299 50 I C -0.441 175.567 176.117 -0.183 0.000 1.527 50 I CA -1.116 60.066 61.300 -0.196 0.000 0.979 50 I CB 1.699 39.608 38.000 -0.152 0.000 1.360 50 I HN 0.640 nan 8.210 nan 0.000 0.495 51 G N 1.475 110.197 108.800 -0.130 0.000 2.971 51 G HA2 0.655 4.615 3.960 0.000 0.000 0.235 51 G HA3 0.655 4.615 3.960 0.000 0.000 0.235 51 G C -2.367 172.483 174.900 -0.084 0.000 1.351 51 G CA -1.384 43.650 45.100 -0.110 0.000 1.039 51 G HN 0.471 nan 8.290 nan 0.000 0.563 52 P HA -0.120 nan 4.420 nan 0.000 0.218 52 P C 1.678 178.941 177.300 -0.061 0.000 1.146 52 P CA 1.440 64.503 63.100 -0.062 0.000 0.813 52 P CB 0.147 31.813 31.700 -0.056 0.000 0.778 53 E N -0.289 119.876 120.200 -0.059 0.000 2.331 53 E HA -0.187 4.163 4.350 0.000 0.000 0.199 53 E C 0.471 177.040 176.600 -0.051 0.000 1.008 53 E CA 0.907 57.274 56.400 -0.054 0.000 0.843 53 E CB -1.159 28.511 29.700 -0.050 0.000 0.761 53 E HN 0.328 nan 8.360 nan 0.000 0.507 54 N N 2.106 120.780 118.700 -0.042 0.000 2.527 54 N HA 0.086 4.826 4.740 0.000 0.000 0.236 54 N C -1.765 173.715 175.510 -0.050 0.000 0.999 54 N CA -1.589 51.460 53.050 -0.002 0.000 0.935 54 N CB 1.421 39.926 38.487 0.030 0.000 1.132 54 N HN -0.116 nan 8.380 nan 0.000 0.511 55 P HA -0.061 nan 4.420 nan 0.000 0.239 55 P C -0.617 176.392 177.300 -0.484 0.000 1.184 55 P CA 0.722 63.590 63.100 -0.386 0.000 0.760 55 P CB 0.000 31.384 31.700 -0.527 0.000 0.884 56 Y N 0.127 120.434 120.300 0.012 0.000 2.618 56 Y HA 0.598 5.148 4.550 0.000 0.000 0.326 56 Y C 0.828 176.748 175.900 0.034 0.000 1.168 56 Y CA -0.868 57.256 58.100 0.040 0.000 1.269 56 Y CB 0.835 39.342 38.460 0.078 0.000 1.388 56 Y HN -0.161 nan 8.280 nan 0.000 0.528 57 N N -1.746 117.100 118.700 0.243 0.000 4.107 57 N HA 0.422 5.162 4.740 0.000 0.000 0.213 57 N C -1.942 173.638 175.510 0.116 0.000 1.216 57 N CA -0.361 52.777 53.050 0.147 0.000 0.925 57 N CB 1.374 39.909 38.487 0.080 0.000 1.541 57 N HN 0.647 nan 8.380 nan 0.000 0.524 58 T N 1.223 115.819 114.554 0.069 0.000 2.864 58 T HA 0.640 4.990 4.350 0.000 0.000 0.299 58 T C -3.013 171.598 174.700 -0.148 0.000 1.166 58 T CA -0.797 61.277 62.100 -0.044 0.000 1.007 58 T CB 2.360 71.148 68.868 -0.134 0.000 1.219 58 T HN 0.370 nan 8.240 nan 0.000 0.506 59 P HA 0.585 nan 4.420 nan 0.000 0.293 59 P C -1.213 175.790 177.300 -0.495 0.000 1.291 59 P CA -0.603 62.180 63.100 -0.528 0.000 0.867 59 P CB 1.415 32.466 31.700 -1.081 0.000 1.074 60 V N 0.402 120.048 119.914 -0.446 0.000 2.960 60 V HA 0.918 5.038 4.120 0.000 0.000 0.315 60 V C -0.504 175.477 176.094 -0.189 0.000 1.087 60 V CA -0.944 61.130 62.300 -0.376 0.000 0.982 60 V CB 1.512 33.064 31.823 -0.453 0.000 1.039 60 V HN 0.717 nan 8.190 nan 0.000 0.437 61 F N -0.611 119.187 119.950 -0.253 0.000 2.770 61 F HA 0.969 5.497 4.527 0.000 0.000 0.313 61 F C -0.770 174.991 175.800 -0.065 0.000 1.154 61 F CA -0.717 57.206 58.000 -0.128 0.000 0.923 61 F CB 0.803 39.812 39.000 0.015 0.000 1.301 61 F HN 1.006 nan 8.300 nan 0.000 0.449 62 A N 1.754 124.535 122.820 -0.064 0.000 2.435 62 A HA 0.893 5.213 4.320 0.000 0.000 0.304 62 A C -1.207 176.570 177.584 0.322 0.000 1.064 62 A CA -0.814 51.205 52.037 -0.031 0.000 0.727 62 A CB 1.459 20.455 19.000 -0.006 0.000 1.284 62 A HN 1.258 nan 8.150 nan 0.000 0.415 63 I N -0.875 119.875 120.570 0.299 0.000 2.418 63 I HA 0.494 4.664 4.170 0.000 0.000 0.287 63 I C -0.050 176.093 176.117 0.044 0.000 1.008 63 I CA -0.750 60.714 61.300 0.272 0.000 1.104 63 I CB 1.860 39.981 38.000 0.201 0.000 1.264 63 I HN 0.631 nan 8.210 nan 0.000 0.438 64 K N 7.017 127.128 120.400 -0.481 0.000 2.237 64 K HA 0.167 4.487 4.320 0.000 0.000 0.283 64 K C -0.226 176.098 176.600 -0.460 0.000 1.080 64 K CA -0.336 55.340 56.287 -1.020 0.000 0.965 64 K CB 0.389 31.884 32.500 -1.676 0.000 1.098 64 K HN 0.598 nan 8.250 nan 0.000 0.434 65 K N 3.433 123.661 120.400 -0.287 0.000 2.530 65 K HA -0.115 4.205 4.320 0.000 0.000 0.280 65 K C 0.633 177.118 176.600 -0.192 0.000 1.004 65 K CA 0.544 56.713 56.287 -0.196 0.000 1.071 65 K CB 0.618 33.022 32.500 -0.160 0.000 0.876 65 K HN 0.522 nan 8.250 nan 0.000 0.487 66 K N 1.663 121.979 120.400 -0.140 0.000 2.400 66 K HA -0.106 4.214 4.320 0.000 0.000 0.194 66 K C 1.265 177.837 176.600 -0.047 0.000 1.033 66 K CA 0.554 56.791 56.287 -0.083 0.000 1.021 66 K CB 0.174 32.650 32.500 -0.040 0.000 0.808 66 K HN 0.514 nan 8.250 nan 0.000 0.505 67 D N 0.398 120.729 120.400 -0.114 0.000 2.097 67 D HA -0.113 4.527 4.640 0.000 0.000 0.197 67 D C 1.444 177.676 176.300 -0.114 0.000 0.984 67 D CA 1.658 55.547 54.000 -0.185 0.000 0.826 67 D CB 0.193 40.807 40.800 -0.310 0.000 0.973 67 D HN 0.123 nan 8.370 nan 0.000 0.460 68 S N -2.955 112.680 115.700 -0.107 0.000 2.733 68 S HA 0.159 4.629 4.470 0.000 0.000 0.247 68 S C 0.519 175.080 174.600 -0.065 0.000 1.043 68 S CA 0.483 58.641 58.200 -0.070 0.000 1.066 68 S CB 0.085 63.239 63.200 -0.078 0.000 1.045 68 S HN 0.102 nan 8.310 nan 0.000 0.586 69 T N 1.479 115.971 114.554 -0.102 0.000 5.221 69 T HA -0.124 4.226 4.350 0.000 0.000 0.299 69 T C -0.387 174.222 174.700 -0.152 0.000 1.489 69 T CA 1.194 63.214 62.100 -0.134 0.000 2.593 69 T CB -1.421 67.406 68.868 -0.067 0.000 1.859 69 T HN 0.404 nan 8.240 nan 0.000 0.982 70 K N 0.487 120.807 120.400 -0.133 0.000 2.394 70 K HA 0.330 4.650 4.320 0.000 0.000 0.260 70 K C -0.050 176.523 176.600 -0.045 0.000 0.967 70 K CA -0.670 55.583 56.287 -0.057 0.000 0.855 70 K CB 0.899 33.399 32.500 -0.001 0.000 1.101 70 K HN 0.293 nan 8.250 nan 0.000 0.433 71 W N 2.112 123.398 121.300 -0.023 0.000 2.364 71 W HA -0.059 4.601 4.660 0.000 0.000 0.343 71 W C 1.209 177.701 176.519 -0.046 0.000 1.237 71 W CA 0.275 57.600 57.345 -0.034 0.000 1.319 71 W CB 0.250 29.690 29.460 -0.033 0.000 1.179 71 W HN 0.408 nan 8.180 nan 0.000 0.578 72 R N 2.725 123.353 120.500 0.213 0.000 2.686 72 R HA 0.387 4.727 4.340 0.000 0.000 0.286 72 R C -1.005 175.309 176.300 0.023 0.000 0.969 72 R CA -0.976 55.169 56.100 0.076 0.000 0.898 72 R CB 1.252 31.555 30.300 0.005 0.000 1.183 72 R HN 0.432 nan 8.270 nan 0.000 0.456 73 K N 3.202 123.583 120.400 -0.031 0.000 2.154 73 K HA 0.418 4.738 4.320 0.000 0.000 0.264 73 K C -1.046 175.417 176.600 -0.228 0.000 1.008 73 K CA -0.450 55.752 56.287 -0.141 0.000 0.937 73 K CB 0.682 33.109 32.500 -0.120 0.000 1.002 73 K HN 0.582 nan 8.250 nan 0.000 0.469 74 L N 4.014 124.969 121.223 -0.447 0.000 2.439 74 L HA 0.364 4.704 4.340 0.000 0.000 0.270 74 L C -1.445 175.087 176.870 -0.563 0.000 0.972 74 L CA -1.017 53.486 54.840 -0.561 0.000 0.836 74 L CB 2.155 43.596 42.059 -1.030 0.000 1.255 74 L HN 0.391 nan 8.230 nan 0.000 0.404 75 V N 2.277 121.963 119.914 -0.380 0.000 2.384 75 V HA 0.178 4.298 4.120 0.000 0.000 0.287 75 V C -0.204 175.663 176.094 -0.379 0.000 1.020 75 V CA -0.580 61.405 62.300 -0.525 0.000 0.850 75 V CB 1.738 33.091 31.823 -0.782 0.000 0.987 75 V HN 0.593 nan 8.190 nan 0.000 0.436 76 D N 4.143 124.402 120.400 -0.235 0.000 2.600 76 D HA 0.098 4.738 4.640 0.000 0.000 0.226 76 D C 0.458 176.702 176.300 -0.092 0.000 1.119 76 D CA -0.113 53.883 54.000 -0.006 0.000 1.051 76 D CB -0.201 40.726 40.800 0.213 0.000 1.106 76 D HN 0.384 nan 8.370 nan 0.000 0.491 77 F N 1.270 121.247 119.950 0.046 0.000 2.703 77 F HA 0.175 4.703 4.527 0.000 0.000 0.299 77 F C 1.974 177.816 175.800 0.070 0.000 1.229 77 F CA -0.026 58.001 58.000 0.046 0.000 1.430 77 F CB -0.124 38.906 39.000 0.050 0.000 1.053 77 F HN 0.194 nan 8.300 nan 0.000 0.513 78 R N -0.158 120.448 120.500 0.176 0.000 2.096 78 R HA -0.127 4.213 4.340 0.000 0.000 0.235 78 R C 2.039 178.410 176.300 0.118 0.000 1.127 78 R CA 1.147 57.310 56.100 0.105 0.000 0.968 78 R CB -0.103 30.188 30.300 -0.016 0.000 0.861 78 R HN 0.213 nan 8.270 nan 0.000 0.440 79 E N 0.858 121.128 120.200 0.118 0.000 2.015 79 E HA -0.183 4.167 4.350 0.000 0.000 0.191 79 E C 2.011 178.693 176.600 0.135 0.000 0.991 79 E CA 0.863 57.326 56.400 0.106 0.000 0.802 79 E CB -0.410 29.347 29.700 0.095 0.000 0.759 79 E HN 0.112 nan 8.360 nan 0.000 0.447 80 L N 2.329 123.659 121.223 0.180 0.000 1.990 80 L HA -0.201 4.139 4.340 0.000 0.000 0.213 80 L C 1.725 178.757 176.870 0.269 0.000 1.072 80 L CA 1.826 56.769 54.840 0.172 0.000 0.755 80 L CB -0.939 41.239 42.059 0.198 0.000 0.889 80 L HN 0.039 nan 8.230 nan 0.000 0.432 81 N N -0.059 118.836 118.700 0.324 0.000 2.184 81 N HA -0.278 4.462 4.740 0.000 0.000 0.190 81 N C 1.900 177.629 175.510 0.364 0.000 1.011 81 N CA 1.738 54.975 53.050 0.312 0.000 0.867 81 N CB -0.199 38.387 38.487 0.166 0.000 0.993 81 N HN 0.503 nan 8.380 nan 0.000 0.433 82 K N 0.713 121.265 120.400 0.254 0.000 2.044 82 K HA 0.045 4.365 4.320 0.000 0.000 0.204 82 K C 1.694 178.391 176.600 0.162 0.000 1.049 82 K CA 0.515 56.927 56.287 0.210 0.000 0.945 82 K CB 0.203 32.778 32.500 0.126 0.000 0.724 82 K HN 0.016 nan 8.250 nan 0.000 0.440 83 R N 0.478 121.052 120.500 0.122 0.000 2.237 83 R HA -0.044 4.296 4.340 0.000 0.000 0.219 83 R C 0.647 176.992 176.300 0.075 0.000 1.080 83 R CA 1.013 57.147 56.100 0.056 0.000 0.995 83 R CB -0.532 29.755 30.300 -0.021 0.000 0.875 83 R HN 0.286 nan 8.270 nan 0.000 0.462 84 T N -2.339 112.323 114.554 0.179 0.000 2.864 84 T HA 0.420 4.770 4.350 0.000 0.000 0.310 84 T C 0.286 175.100 174.700 0.190 0.000 1.040 84 T CA -0.765 61.456 62.100 0.202 0.000 0.977 84 T CB 2.122 71.192 68.868 0.337 0.000 0.976 84 T HN 0.134 nan 8.240 nan 0.000 0.459 85 Q N 1.711 121.492 119.800 -0.033 0.000 1.891 85 Q HA 0.066 4.406 4.340 0.000 0.000 0.206 85 Q C 0.765 176.497 176.000 -0.447 0.000 0.710 85 Q CA 0.040 55.545 55.803 -0.496 0.000 0.840 85 Q CB 0.452 28.883 28.738 -0.512 0.000 1.211 85 Q HN 0.632 nan 8.270 nan 0.000 0.424 86 D N 0.417 120.718 120.400 -0.166 0.000 2.149 86 D HA -0.154 4.486 4.640 0.000 0.000 0.198 86 D C 1.204 177.439 176.300 -0.108 0.000 0.990 86 D CA 1.138 55.063 54.000 -0.125 0.000 0.839 86 D CB -0.063 40.718 40.800 -0.032 0.000 0.948 86 D HN 0.297 nan 8.370 nan 0.000 0.460 87 F N 1.111 120.947 119.950 -0.191 0.000 1.995 87 F HA -0.235 4.292 4.527 0.000 0.000 0.300 87 F C 2.322 178.053 175.800 -0.115 0.000 1.256 87 F CA 2.405 60.333 58.000 -0.120 0.000 1.191 87 F CB -0.969 38.002 39.000 -0.047 0.000 0.950 87 F HN 0.219 nan 8.300 nan 0.000 0.517 88 W N 0.850 122.218 121.300 0.113 0.000 2.468 88 W HA -0.090 4.570 4.660 0.000 0.000 0.262 88 W C 1.557 178.023 176.519 -0.090 0.000 1.241 88 W CA 1.093 58.389 57.345 -0.082 0.000 1.232 88 W CB -0.897 28.605 29.460 0.071 0.000 1.124 88 W HN 0.413 nan 8.180 nan 0.000 0.597 89 E N 0.973 120.920 120.200 -0.422 0.000 2.062 89 E HA -0.101 4.249 4.350 0.000 0.000 0.196 89 E C 2.368 178.863 176.600 -0.175 0.000 0.949 89 E CA 0.615 56.807 56.400 -0.347 0.000 0.889 89 E CB -0.174 29.022 29.700 -0.840 0.000 0.928 89 E HN -0.068 nan 8.360 nan 0.000 0.476 90 V N 1.470 121.243 119.914 -0.235 0.000 2.233 90 V HA -0.265 3.855 4.120 0.000 0.000 0.247 90 V C 2.522 178.545 176.094 -0.119 0.000 1.050 90 V CA 2.153 64.365 62.300 -0.147 0.000 1.010 90 V CB -0.593 31.142 31.823 -0.146 0.000 0.637 90 V HN 0.324 nan 8.190 nan 0.000 0.444 91 Q N 0.632 120.342 119.800 -0.150 0.000 1.967 91 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 91 Q C 0.567 176.473 176.000 -0.157 0.000 0.985 91 Q CA 1.784 57.498 55.803 -0.149 0.000 0.839 91 Q CB -0.212 28.419 28.738 -0.178 0.000 0.906 91 Q HN 0.673 nan 8.270 nan 0.000 0.423 92 L N -0.479 120.610 121.223 -0.223 0.000 2.488 92 L HA 0.718 5.058 4.340 0.000 0.000 0.250 92 L C 0.203 177.004 176.870 -0.115 0.000 1.280 92 L CA -0.467 54.261 54.840 -0.187 0.000 0.929 92 L CB 1.046 42.940 42.059 -0.275 0.000 1.200 92 L HN 0.049 nan 8.230 nan 0.000 0.495 93 G N 0.939 109.725 108.800 -0.023 0.000 2.528 93 G HA2 0.780 4.740 3.960 0.000 0.000 0.289 93 G HA3 0.780 4.740 3.960 0.000 0.000 0.289 93 G C -0.441 174.507 174.900 0.080 0.000 1.192 93 G CA -0.735 44.411 45.100 0.078 0.000 0.921 93 G HN 0.378 nan 8.290 nan 0.000 0.512 94 I N 1.334 121.985 120.570 0.135 0.000 2.355 94 I HA 0.234 4.404 4.170 0.000 0.000 0.288 94 I C -1.964 174.305 176.117 0.254 0.000 0.999 94 I CA -1.530 59.850 61.300 0.134 0.000 1.163 94 I CB 1.759 39.800 38.000 0.068 0.000 1.316 94 I HN 0.238 nan 8.210 nan 0.000 0.454 95 P HA -0.043 nan 4.420 nan 0.000 0.269 95 P C -0.912 176.607 177.300 0.366 0.000 1.205 95 P CA 0.249 63.498 63.100 0.248 0.000 0.780 95 P CB 0.311 32.106 31.700 0.159 0.000 0.858 96 H N 0.632 119.796 119.070 0.157 0.000 2.469 96 H HA 0.442 4.998 4.556 0.000 0.000 0.342 96 H C -2.194 173.099 175.328 -0.058 0.000 1.115 96 H CA -2.061 53.969 56.048 -0.030 0.000 1.204 96 H CB 0.734 30.441 29.762 -0.093 0.000 1.492 96 H HN 0.223 nan 8.280 nan 0.000 0.499 97 P HA 0.198 nan 4.420 nan 0.000 0.274 97 P C 0.214 177.469 177.300 -0.075 0.000 1.470 97 P CA -0.143 62.841 63.100 -0.194 0.000 1.001 97 P CB 0.963 32.520 31.700 -0.237 0.000 1.332 98 A N 3.998 126.861 122.820 0.070 0.000 1.896 98 A HA -0.203 4.117 4.320 0.000 0.000 0.220 98 A C 2.119 179.718 177.584 0.025 0.000 1.206 98 A CA 2.269 54.361 52.037 0.091 0.000 0.647 98 A CB -1.654 17.386 19.000 0.065 0.000 0.828 98 A HN 0.534 nan 8.150 nan 0.000 0.455 99 G N -1.208 107.590 108.800 -0.003 0.000 2.956 99 G HA2 0.145 4.105 3.960 0.000 0.000 0.207 99 G HA3 0.145 4.105 3.960 0.000 0.000 0.207 99 G C 1.241 176.116 174.900 -0.042 0.000 1.162 99 G CA 0.460 45.549 45.100 -0.018 0.000 0.796 99 G HN 0.481 nan 8.290 nan 0.000 0.527 100 L N 0.541 121.715 121.223 -0.081 0.000 2.131 100 L HA -0.097 4.243 4.340 0.000 0.000 0.210 100 L C 3.055 179.873 176.870 -0.087 0.000 1.092 100 L CA 1.871 56.655 54.840 -0.092 0.000 0.759 100 L CB -0.100 41.851 42.059 -0.179 0.000 0.903 100 L HN 0.422 nan 8.230 nan 0.000 0.435 101 K N -0.207 120.145 120.400 -0.079 0.000 2.097 101 K HA -0.191 4.129 4.320 0.000 0.000 0.205 101 K C 1.385 177.936 176.600 -0.082 0.000 1.050 101 K CA 1.189 57.430 56.287 -0.077 0.000 0.938 101 K CB -0.339 32.120 32.500 -0.067 0.000 0.718 101 K HN 0.205 nan 8.250 nan 0.000 0.442 102 K N 1.232 121.598 120.400 -0.056 0.000 2.706 102 K HA 0.089 4.409 4.320 0.000 0.000 0.217 102 K C -0.127 176.442 176.600 -0.052 0.000 1.019 102 K CA 0.229 56.490 56.287 -0.044 0.000 1.181 102 K CB 0.153 32.641 32.500 -0.021 0.000 0.940 102 K HN 0.084 nan 8.250 nan 0.000 0.491 103 K N 0.440 120.794 120.400 -0.077 0.000 2.280 103 K HA 0.184 4.504 4.320 0.000 0.000 0.234 103 K C 0.832 177.366 176.600 -0.110 0.000 1.028 103 K CA -0.360 55.885 56.287 -0.069 0.000 0.882 103 K CB 1.452 33.924 32.500 -0.046 0.000 1.194 103 K HN -0.026 nan 8.250 nan 0.000 0.458 104 K N -1.146 119.191 120.400 -0.105 0.000 2.367 104 K HA 0.231 4.551 4.320 0.000 0.000 0.195 104 K C 0.276 176.806 176.600 -0.116 0.000 1.060 104 K CA -0.005 56.197 56.287 -0.143 0.000 1.022 104 K CB 0.715 33.122 32.500 -0.155 0.000 0.894 104 K HN 0.127 nan 8.250 nan 0.000 0.540 105 S N 0.691 116.318 115.700 -0.120 0.000 2.575 105 S HA 0.496 4.966 4.470 0.000 0.000 0.278 105 S C -1.948 172.525 174.600 -0.212 0.000 1.139 105 S CA -0.727 57.371 58.200 -0.170 0.000 0.954 105 S CB 2.219 65.128 63.200 -0.484 0.000 1.054 105 S HN 0.158 nan 8.310 nan 0.000 0.483 106 V N 3.785 123.638 119.914 -0.101 0.000 2.851 106 V HA 0.804 4.924 4.120 0.000 0.000 0.307 106 V C -1.085 175.127 176.094 0.197 0.000 1.129 106 V CA -0.042 62.318 62.300 0.100 0.000 0.932 106 V CB 2.198 34.057 31.823 0.060 0.000 1.024 106 V HN 0.874 nan 8.190 nan 0.000 0.426 107 T N 5.151 119.892 114.554 0.311 0.000 2.924 107 T HA 0.653 5.003 4.350 0.000 0.000 0.291 107 T C -0.694 174.097 174.700 0.152 0.000 1.045 107 T CA -0.271 61.972 62.100 0.238 0.000 1.015 107 T CB 1.746 70.763 68.868 0.248 0.000 1.103 107 T HN 1.297 nan 8.240 nan 0.000 0.496 108 V N 2.095 122.046 119.914 0.061 0.000 2.459 108 V HA 0.759 4.879 4.120 0.000 0.000 0.295 108 V C -1.505 174.497 176.094 -0.153 0.000 1.029 108 V CA -0.811 61.411 62.300 -0.130 0.000 0.874 108 V CB 0.992 32.717 31.823 -0.163 0.000 0.985 108 V HN 0.570 nan 8.190 nan 0.000 0.438 109 L N 4.718 125.818 121.223 -0.206 0.000 2.322 109 L HA 0.577 4.917 4.340 0.000 0.000 0.281 109 L C -0.110 176.639 176.870 -0.201 0.000 1.014 109 L CA -0.012 54.726 54.840 -0.171 0.000 0.815 109 L CB 1.287 43.254 42.059 -0.153 0.000 1.247 109 L HN 0.894 nan 8.230 nan 0.000 0.421 110 D N 2.175 122.471 120.400 -0.173 0.000 2.558 110 D HA 0.086 4.726 4.640 0.000 0.000 0.221 110 D C 0.436 176.633 176.300 -0.173 0.000 1.143 110 D CA -0.172 53.726 54.000 -0.170 0.000 1.010 110 D CB 0.356 41.064 40.800 -0.153 0.000 1.068 110 D HN 0.246 nan 8.370 nan 0.000 0.511 111 V N 2.405 122.198 119.914 -0.202 0.000 2.800 111 V HA 0.448 4.568 4.120 0.000 0.000 0.365 111 V C 1.422 177.301 176.094 -0.359 0.000 1.527 111 V CA 0.130 62.276 62.300 -0.258 0.000 1.623 111 V CB -0.006 31.656 31.823 -0.269 0.000 1.407 111 V HN 0.327 nan 8.190 nan 0.000 0.527 112 G N 2.276 110.911 108.800 -0.275 0.000 2.464 112 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 112 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 112 G C 0.834 175.423 174.900 -0.517 0.000 1.218 112 G CA 1.097 46.022 45.100 -0.292 0.000 0.794 112 G HN 0.622 nan 8.290 nan 0.000 0.542 113 D N 1.373 121.484 120.400 -0.481 0.000 2.158 113 D HA -0.082 4.558 4.640 0.000 0.000 0.197 113 D C 2.621 178.659 176.300 -0.438 0.000 0.995 113 D CA 1.304 55.011 54.000 -0.490 0.000 0.846 113 D CB -0.371 40.368 40.800 -0.101 0.000 0.941 113 D HN 0.344 nan 8.370 nan 0.000 0.456 114 A N 0.108 122.625 122.820 -0.505 0.000 2.082 114 A HA -0.306 4.014 4.320 0.000 0.000 0.224 114 A C 1.673 178.682 177.584 -0.960 0.000 1.179 114 A CA 1.590 53.223 52.037 -0.674 0.000 0.670 114 A CB -1.058 17.407 19.000 -0.892 0.000 0.817 114 A HN 0.355 nan 8.150 nan 0.000 0.475 115 Y N -2.074 117.821 120.300 -0.675 0.000 2.337 115 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 115 Y C 1.501 177.365 175.900 -0.060 0.000 1.123 115 Y CA 0.220 58.029 58.100 -0.485 0.000 1.201 115 Y CB -0.482 37.731 38.460 -0.411 0.000 1.011 115 Y HN 0.316 nan 8.280 nan 0.000 0.545 116 F N 0.219 120.213 119.950 0.074 0.000 2.753 116 F HA -0.052 4.475 4.527 0.000 0.000 0.299 116 F C 1.277 177.132 175.800 0.093 0.000 1.265 116 F CA 0.322 58.383 58.000 0.102 0.000 1.453 116 F CB -1.353 37.693 39.000 0.076 0.000 1.118 116 F HN 0.004 nan 8.300 nan 0.000 0.579 117 S N -1.774 114.092 115.700 0.276 0.000 2.902 117 S HA 0.523 4.993 4.470 0.000 0.000 0.250 117 S C -0.450 174.293 174.600 0.239 0.000 1.046 117 S CA -0.401 57.935 58.200 0.227 0.000 1.069 117 S CB -0.194 63.130 63.200 0.206 0.000 0.967 117 S HN -0.148 nan 8.310 nan 0.000 0.530 118 V N 2.968 123.035 119.914 0.254 0.000 2.655 118 V HA 0.513 4.633 4.120 0.000 0.000 0.301 118 V C -2.666 173.555 176.094 0.212 0.000 1.082 118 V CA -1.938 60.510 62.300 0.247 0.000 0.899 118 V CB 2.386 34.403 31.823 0.324 0.000 1.014 118 V HN 0.221 nan 8.190 nan 0.000 0.429 119 P HA 0.132 nan 4.420 nan 0.000 0.268 119 P C -0.731 176.651 177.300 0.136 0.000 1.204 119 P CA -0.172 63.011 63.100 0.138 0.000 0.768 119 P CB 1.515 33.279 31.700 0.107 0.000 0.842 120 L N 3.649 124.946 121.223 0.125 0.000 2.326 120 L HA 0.289 4.629 4.340 0.000 0.000 0.278 120 L C 0.374 177.291 176.870 0.078 0.000 1.092 120 L CA -0.320 54.575 54.840 0.093 0.000 0.810 120 L CB -0.073 42.031 42.059 0.074 0.000 1.153 120 L HN 0.323 nan 8.230 nan 0.000 0.439 121 D N 3.567 124.004 120.400 0.062 0.000 2.554 121 D HA -0.133 4.507 4.640 0.000 0.000 0.251 121 D C 1.048 177.404 176.300 0.092 0.000 1.213 121 D CA 0.730 54.777 54.000 0.078 0.000 0.900 121 D CB 0.586 41.431 40.800 0.075 0.000 1.135 121 D HN 0.789 nan 8.370 nan 0.000 0.522 122 E N 2.583 122.821 120.200 0.064 0.000 2.095 122 E HA -0.318 4.032 4.350 0.000 0.000 0.212 122 E C 1.187 177.799 176.600 0.020 0.000 1.044 122 E CA 1.976 58.398 56.400 0.038 0.000 0.857 122 E CB 0.027 29.743 29.700 0.027 0.000 0.764 122 E HN 0.596 nan 8.360 nan 0.000 0.462 123 D N -0.638 119.782 120.400 0.033 0.000 2.149 123 D HA -0.191 4.449 4.640 0.000 0.000 0.198 123 D C 1.579 177.859 176.300 -0.033 0.000 0.990 123 D CA 0.862 54.864 54.000 0.002 0.000 0.839 123 D CB -0.234 40.593 40.800 0.045 0.000 0.948 123 D HN 0.199 nan 8.370 nan 0.000 0.460 124 F N 0.839 120.726 119.950 -0.105 0.000 2.710 124 F HA 0.177 4.704 4.527 0.000 0.000 0.298 124 F C 2.119 177.781 175.800 -0.231 0.000 1.137 124 F CA 0.309 58.238 58.000 -0.119 0.000 1.444 124 F CB 0.040 39.030 39.000 -0.017 0.000 1.111 124 F HN -0.160 nan 8.300 nan 0.000 0.580 125 R N 1.111 121.589 120.500 -0.036 0.000 2.083 125 R HA -0.227 4.113 4.340 0.000 0.000 0.237 125 R C 2.307 178.470 176.300 -0.229 0.000 1.137 125 R CA 2.043 58.098 56.100 -0.075 0.000 0.951 125 R CB -0.637 29.654 30.300 -0.016 0.000 0.851 125 R HN 0.381 nan 8.270 nan 0.000 0.434 126 K N 0.148 120.322 120.400 -0.377 0.000 2.144 126 K HA -0.241 4.079 4.320 0.000 0.000 0.209 126 K C 1.413 177.753 176.600 -0.432 0.000 1.047 126 K CA 2.013 58.073 56.287 -0.379 0.000 0.927 126 K CB -0.612 31.611 32.500 -0.461 0.000 0.716 126 K HN 0.212 nan 8.250 nan 0.000 0.454 127 Y N 2.277 122.223 120.300 -0.590 0.000 2.497 127 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 127 Y C 2.072 177.784 175.900 -0.314 0.000 1.137 127 Y CA 1.224 58.907 58.100 -0.697 0.000 1.285 127 Y CB -0.587 37.230 38.460 -1.071 0.000 0.991 127 Y HN 0.393 nan 8.280 nan 0.000 0.556 128 T N -2.403 112.146 114.554 -0.007 0.000 3.243 128 T HA 0.639 4.989 4.350 0.000 0.000 0.264 128 T C 0.556 175.524 174.700 0.447 0.000 1.000 128 T CA -0.182 62.084 62.100 0.276 0.000 0.901 128 T CB -0.679 68.276 68.868 0.146 0.000 1.083 128 T HN 0.177 nan 8.240 nan 0.000 0.559 129 A N 1.729 124.708 122.820 0.266 0.000 2.407 129 A HA 0.660 4.980 4.320 0.000 0.000 0.248 129 A C -0.137 177.613 177.584 0.278 0.000 1.082 129 A CA -0.619 51.538 52.037 0.199 0.000 0.785 129 A CB -0.134 18.928 19.000 0.103 0.000 1.020 129 A HN 0.829 nan 8.150 nan 0.000 0.489 130 F N -1.287 118.713 119.950 0.084 0.000 2.685 130 F HA 0.838 5.365 4.527 0.000 0.000 0.315 130 F C -0.359 175.453 175.800 0.019 0.000 1.126 130 F CA -0.780 57.221 58.000 0.002 0.000 0.950 130 F CB 1.260 40.222 39.000 -0.062 0.000 1.360 130 F HN 0.426 nan 8.300 nan 0.000 0.469 131 T N 1.818 116.501 114.554 0.214 0.000 2.906 131 T HA 0.652 5.002 4.350 0.000 0.000 0.295 131 T C -1.006 173.769 174.700 0.125 0.000 1.075 131 T CA -0.599 61.558 62.100 0.094 0.000 1.005 131 T CB 1.928 70.809 68.868 0.022 0.000 1.136 131 T HN 0.590 nan 8.240 nan 0.000 0.498 132 I N 3.411 124.035 120.570 0.089 0.000 2.389 132 I HA 0.342 4.512 4.170 0.000 0.000 0.288 132 I C -2.230 173.896 176.117 0.015 0.000 0.999 132 I CA -2.457 58.878 61.300 0.058 0.000 1.129 132 I CB 2.187 40.238 38.000 0.086 0.000 1.288 132 I HN 0.377 nan 8.210 nan 0.000 0.444 133 P HA 0.204 nan 4.420 nan 0.000 0.275 133 P C -0.951 176.340 177.300 -0.014 0.000 1.270 133 P CA -0.396 62.697 63.100 -0.012 0.000 0.791 133 P CB 0.596 32.287 31.700 -0.016 0.000 1.089 134 S N -1.182 114.510 115.700 -0.015 0.000 2.575 134 S HA 0.583 5.053 4.470 0.000 0.000 0.278 134 S C -0.151 174.439 174.600 -0.016 0.000 1.139 134 S CA -0.970 57.220 58.200 -0.018 0.000 0.954 134 S CB -0.033 63.157 63.200 -0.016 0.000 1.054 134 S HN 0.377 nan 8.310 nan 0.000 0.483 135 I N 0.558 121.117 120.570 -0.019 0.000 2.845 135 I HA 0.291 4.461 4.170 0.000 0.000 0.296 135 I C 0.961 177.071 176.117 -0.012 0.000 1.216 135 I CA 0.402 61.693 61.300 -0.015 0.000 1.438 135 I CB -0.716 37.275 38.000 -0.016 0.000 1.342 135 I HN 0.988 nan 8.210 nan 0.000 0.577 136 N N 3.971 122.665 118.700 -0.010 0.000 2.693 136 N HA -0.328 4.412 4.740 0.000 0.000 0.249 136 N C -0.166 175.339 175.510 -0.009 0.000 1.119 136 N CA 1.288 54.333 53.050 -0.008 0.000 0.717 136 N CB -1.345 37.138 38.487 -0.007 0.000 1.071 136 N HN 0.892 nan 8.380 nan 0.000 0.555 137 N N -0.655 118.040 118.700 -0.009 0.000 2.688 137 N HA -0.248 4.492 4.740 0.000 0.000 0.258 137 N C 0.758 176.260 175.510 -0.012 0.000 1.016 137 N CA 1.250 54.294 53.050 -0.010 0.000 0.747 137 N CB -0.714 37.768 38.487 -0.008 0.000 0.895 137 N HN 0.802 nan 8.380 nan 0.000 0.543 138 E N -0.381 119.811 120.200 -0.013 0.000 2.072 138 E HA -0.095 4.255 4.350 0.000 0.000 0.191 138 E C 0.827 177.417 176.600 -0.016 0.000 0.985 138 E CA 1.389 57.781 56.400 -0.014 0.000 0.801 138 E CB 0.298 29.990 29.700 -0.015 0.000 0.750 138 E HN 0.569 nan 8.360 nan 0.000 0.452 139 T N -1.828 112.715 114.554 -0.018 0.000 2.901 139 T HA 0.518 4.868 4.350 0.000 0.000 0.293 139 T C -2.671 172.015 174.700 -0.023 0.000 1.084 139 T CA -1.949 60.138 62.100 -0.022 0.000 1.008 139 T CB 1.834 70.687 68.868 -0.025 0.000 1.170 139 T HN -0.218 nan 8.240 nan 0.000 0.509 140 P HA 0.382 nan 4.420 nan 0.000 0.285 140 P C 0.242 177.525 177.300 -0.029 0.000 1.282 140 P CA -0.274 62.809 63.100 -0.029 0.000 0.778 140 P CB -0.117 31.562 31.700 -0.035 0.000 1.222 141 G N 0.036 108.817 108.800 -0.031 0.000 2.390 141 G HA2 0.411 4.371 3.960 0.000 0.000 0.270 141 G HA3 0.411 4.371 3.960 0.000 0.000 0.270 141 G C -0.643 174.230 174.900 -0.045 0.000 1.211 141 G CA -0.177 44.907 45.100 -0.027 0.000 0.842 141 G HN 0.263 nan 8.290 nan 0.000 0.519 142 I N 2.355 122.909 120.570 -0.026 0.000 2.312 142 I HA 0.358 4.528 4.170 0.000 0.000 0.290 142 I C 0.538 176.636 176.117 -0.032 0.000 1.008 142 I CA -0.493 60.774 61.300 -0.054 0.000 1.226 142 I CB 0.853 38.865 38.000 0.019 0.000 1.371 142 I HN 0.631 nan 8.210 nan 0.000 0.468 143 R N 5.947 126.340 120.500 -0.178 0.000 2.750 143 R HA 0.764 5.104 4.340 0.000 0.000 0.281 143 R C -1.544 174.544 176.300 -0.354 0.000 0.972 143 R CA -0.830 55.167 56.100 -0.172 0.000 0.912 143 R CB 1.750 31.965 30.300 -0.142 0.000 1.187 143 R HN 0.360 nan 8.270 nan 0.000 0.464 144 Y N -0.094 119.763 120.300 -0.739 0.000 2.833 144 Y HA 0.442 4.992 4.550 0.000 0.000 0.319 144 Y C -0.192 175.369 175.900 -0.565 0.000 1.254 144 Y CA -1.287 56.420 58.100 -0.655 0.000 1.138 144 Y CB 2.177 40.201 38.460 -0.726 0.000 1.352 144 Y HN 0.692 nan 8.280 nan 0.000 0.546 145 Q N -0.699 119.036 119.800 -0.107 0.000 2.590 145 Q HA 0.452 4.792 4.340 0.000 0.000 0.295 145 Q C -2.306 173.737 176.000 0.072 0.000 0.973 145 Q CA -1.093 54.748 55.803 0.063 0.000 0.768 145 Q CB 1.880 30.639 28.738 0.035 0.000 1.479 145 Q HN 0.606 nan 8.270 nan 0.000 0.419 146 Y N 0.857 121.224 120.300 0.112 0.000 2.301 146 Y HA 0.343 4.893 4.550 0.000 0.000 0.325 146 Y C 0.860 176.781 175.900 0.034 0.000 1.203 146 Y CA -0.140 58.012 58.100 0.086 0.000 1.255 146 Y CB 1.160 39.673 38.460 0.089 0.000 1.232 146 Y HN 0.701 nan 8.280 nan 0.000 0.501 147 N N 0.411 119.193 118.700 0.137 0.000 2.239 147 N HA 0.072 4.812 4.740 0.000 0.000 0.208 147 N C -0.869 174.722 175.510 0.135 0.000 1.200 147 N CA 0.356 53.462 53.050 0.094 0.000 0.895 147 N CB 1.588 40.096 38.487 0.035 0.000 1.085 147 N HN 0.347 nan 8.380 nan 0.000 0.500 148 V N 1.342 121.382 119.914 0.210 0.000 3.001 148 V HA 0.416 4.536 4.120 0.000 0.000 0.314 148 V C -0.499 175.797 176.094 0.337 0.000 1.099 148 V CA -0.877 61.576 62.300 0.255 0.000 0.989 148 V CB 2.012 33.989 31.823 0.257 0.000 1.040 148 V HN -0.036 nan 8.190 nan 0.000 0.434 149 L N 6.665 128.054 121.223 0.275 0.000 2.678 149 L HA 0.124 4.464 4.340 0.000 0.000 0.285 149 L C -1.950 175.041 176.870 0.202 0.000 1.233 149 L CA -0.463 54.496 54.840 0.198 0.000 0.920 149 L CB 0.066 42.252 42.059 0.211 0.000 1.176 149 L HN 0.580 nan 8.230 nan 0.000 0.495 150 P HA 0.123 nan 4.420 nan 0.000 0.281 150 P C -1.235 175.921 177.300 -0.239 0.000 1.249 150 P CA -0.691 62.132 63.100 -0.462 0.000 0.810 150 P CB 0.883 31.784 31.700 -1.333 0.000 1.008 151 Q N 0.663 120.427 119.800 -0.060 0.000 2.293 151 Q HA 0.407 4.747 4.340 0.000 0.000 0.263 151 Q C 0.793 176.789 176.000 -0.006 0.000 1.002 151 Q CA 0.222 55.983 55.803 -0.070 0.000 0.910 151 Q CB 0.213 28.943 28.738 -0.013 0.000 1.185 151 Q HN 0.878 nan 8.270 nan 0.000 0.401 152 G N 3.182 111.941 108.800 -0.069 0.000 2.325 152 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 152 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 152 G C -1.275 173.692 174.900 0.112 0.000 1.108 152 G CA -0.253 44.869 45.100 0.036 0.000 0.881 152 G HN 0.649 nan 8.290 nan 0.000 0.494 153 W N 1.837 122.933 121.300 -0.340 0.000 2.756 153 W HA 0.657 5.317 4.660 0.000 0.000 0.333 153 W C 0.693 176.947 176.519 -0.442 0.000 1.025 153 W CA -1.660 55.437 57.345 -0.415 0.000 1.246 153 W CB 0.762 29.833 29.460 -0.648 0.000 1.358 153 W HN -0.049 nan 8.180 nan 0.000 0.444 154 K N 2.683 122.574 120.400 -0.848 0.000 2.227 154 K HA -0.221 4.099 4.320 0.000 0.000 0.208 154 K C 1.770 177.722 176.600 -1.080 0.000 1.045 154 K CA 2.046 57.635 56.287 -1.163 0.000 0.931 154 K CB -0.769 30.616 32.500 -1.858 0.000 0.721 154 K HN 0.820 nan 8.250 nan 0.000 0.469 155 G N 0.472 108.179 108.800 -1.823 0.000 2.403 155 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 155 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 155 G C 1.660 176.094 174.900 -0.776 0.000 1.154 155 G CA 0.793 44.964 45.100 -1.548 0.000 0.784 155 G HN 0.245 nan 8.290 nan 0.000 0.538 156 S N 2.005 117.279 115.700 -0.710 0.000 2.414 156 S HA -0.126 4.344 4.470 0.000 0.000 0.225 156 S C 0.349 174.848 174.600 -0.168 0.000 1.041 156 S CA 1.789 59.733 58.200 -0.427 0.000 1.114 156 S CB -1.225 61.360 63.200 -1.025 0.000 1.064 156 S HN 0.408 nan 8.310 nan 0.000 0.420 157 P HA -0.166 nan 4.420 nan 0.000 0.219 157 P C 1.057 178.407 177.300 0.083 0.000 1.144 157 P CA 1.773 64.972 63.100 0.164 0.000 0.806 157 P CB -0.131 31.560 31.700 -0.015 0.000 0.771 158 A N -0.536 122.263 122.820 -0.035 0.000 1.897 158 A HA -0.077 4.243 4.320 0.000 0.000 0.215 158 A C 2.317 179.900 177.584 -0.001 0.000 1.181 158 A CA 1.134 53.144 52.037 -0.044 0.000 0.620 158 A CB -1.243 17.707 19.000 -0.082 0.000 0.821 158 A HN 0.149 nan 8.150 nan 0.000 0.443 159 I N -2.349 118.278 120.570 0.095 0.000 2.206 159 I HA -0.084 4.086 4.170 0.000 0.000 0.239 159 I C 2.055 178.284 176.117 0.186 0.000 1.078 159 I CA 0.968 62.357 61.300 0.148 0.000 1.367 159 I CB -0.281 37.853 38.000 0.223 0.000 1.078 159 I HN 0.343 nan 8.210 nan 0.000 0.413 160 F N 1.711 121.737 119.950 0.127 0.000 2.664 160 F HA -0.183 4.344 4.527 0.000 0.000 0.297 160 F C 2.404 178.222 175.800 0.030 0.000 1.164 160 F CA 0.953 59.023 58.000 0.115 0.000 1.472 160 F CB -0.446 38.690 39.000 0.225 0.000 1.108 160 F HN 0.155 nan 8.300 nan 0.000 0.596 161 Q N -0.858 118.972 119.800 0.050 0.000 2.167 161 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 161 Q C 2.238 178.149 176.000 -0.148 0.000 0.970 161 Q CA 1.610 57.384 55.803 -0.047 0.000 0.855 161 Q CB -0.185 28.541 28.738 -0.019 0.000 0.911 161 Q HN 0.383 nan 8.270 nan 0.000 0.438 162 S N 0.218 115.830 115.700 -0.148 0.000 2.345 162 S HA -0.118 4.352 4.470 0.000 0.000 0.220 162 S C 1.990 176.440 174.600 -0.251 0.000 1.031 162 S CA 1.527 59.638 58.200 -0.148 0.000 0.996 162 S CB -0.166 62.979 63.200 -0.092 0.000 0.882 162 S HN 0.688 nan 8.310 nan 0.000 0.445 163 S N 0.837 116.286 115.700 -0.419 0.000 2.423 163 S HA -0.047 4.423 4.470 0.000 0.000 0.231 163 S C 1.713 175.882 174.600 -0.717 0.000 1.014 163 S CA 1.080 58.942 58.200 -0.563 0.000 0.965 163 S CB -0.393 62.393 63.200 -0.690 0.000 0.785 163 S HN 0.460 nan 8.310 nan 0.000 0.495 164 M N 2.405 121.522 119.600 -0.805 0.000 2.419 164 M HA 0.097 4.577 4.480 0.000 0.000 0.264 164 M C 2.110 178.242 176.300 -0.281 0.000 1.082 164 M CA 1.332 56.347 55.300 -0.475 0.000 1.119 164 M CB -1.175 31.322 32.600 -0.173 0.000 1.398 164 M HN 0.329 nan 8.290 nan 0.000 0.453 165 T N -0.238 114.176 114.554 -0.232 0.000 2.770 165 T HA -0.090 4.260 4.350 0.000 0.000 0.263 165 T C 1.872 176.475 174.700 -0.162 0.000 1.039 165 T CA 1.516 63.525 62.100 -0.151 0.000 1.142 165 T CB -0.003 68.805 68.868 -0.101 0.000 0.868 165 T HN 0.428 nan 8.240 nan 0.000 0.435 166 K N 0.465 120.756 120.400 -0.181 0.000 1.978 166 K HA -0.051 4.269 4.320 0.000 0.000 0.214 166 K C 2.206 178.647 176.600 -0.266 0.000 1.049 166 K CA 1.926 58.127 56.287 -0.143 0.000 0.939 166 K CB -0.553 31.893 32.500 -0.090 0.000 0.721 166 K HN 0.416 nan 8.250 nan 0.000 0.441 167 I N 1.448 121.705 120.570 -0.521 0.000 2.285 167 I HA -0.333 3.837 4.170 0.000 0.000 0.253 167 I C 1.970 177.800 176.117 -0.479 0.000 1.104 167 I CA 1.413 62.127 61.300 -0.976 0.000 1.372 167 I CB -0.439 37.036 38.000 -0.876 0.000 1.057 167 I HN 0.211 nan 8.210 nan 0.000 0.431 168 L N -0.736 120.317 121.223 -0.283 0.000 2.513 168 L HA 0.026 4.366 4.340 0.000 0.000 0.222 168 L C 2.185 179.011 176.870 -0.073 0.000 1.096 168 L CA 0.088 54.811 54.840 -0.195 0.000 0.857 168 L CB -0.366 41.578 42.059 -0.192 0.000 1.026 168 L HN 0.044 nan 8.230 nan 0.000 0.469 169 E N 1.039 121.218 120.200 -0.036 0.000 2.108 169 E HA -0.219 4.131 4.350 0.000 0.000 0.203 169 E C -0.583 176.060 176.600 0.071 0.000 1.022 169 E CA 2.072 58.487 56.400 0.026 0.000 0.823 169 E CB -1.173 28.554 29.700 0.046 0.000 0.744 169 E HN 0.356 nan 8.360 nan 0.000 0.456 170 P HA -0.146 nan 4.420 nan 0.000 0.211 170 P C 1.240 178.598 177.300 0.096 0.000 1.179 170 P CA 1.043 64.247 63.100 0.173 0.000 0.910 170 P CB -0.194 31.741 31.700 0.393 0.000 0.785 171 F N 0.619 120.478 119.950 -0.151 0.000 2.154 171 F HA -0.240 4.287 4.527 0.000 0.000 0.301 171 F C 1.996 177.723 175.800 -0.121 0.000 1.087 171 F CA 1.594 59.460 58.000 -0.224 0.000 1.274 171 F CB -0.136 38.569 39.000 -0.493 0.000 1.009 171 F HN -0.192 nan 8.300 nan 0.000 0.485 172 K N -0.273 120.238 120.400 0.185 0.000 2.288 172 K HA -0.161 4.159 4.320 0.000 0.000 0.201 172 K C 1.893 178.536 176.600 0.072 0.000 1.048 172 K CA 0.955 57.316 56.287 0.124 0.000 0.956 172 K CB -0.034 32.499 32.500 0.054 0.000 0.746 172 K HN 0.218 nan 8.250 nan 0.000 0.461 173 K N 0.172 120.601 120.400 0.049 0.000 2.352 173 K HA 0.016 4.336 4.320 0.000 0.000 0.194 173 K C 1.451 178.054 176.600 0.004 0.000 1.038 173 K CA 0.277 56.581 56.287 0.029 0.000 1.023 173 K CB 0.550 33.070 32.500 0.032 0.000 0.840 173 K HN -0.048 nan 8.250 nan 0.000 0.519 174 Q N 0.126 119.909 119.800 -0.028 0.000 2.392 174 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 174 Q C -0.406 175.527 176.000 -0.113 0.000 0.917 174 Q CA 0.584 56.337 55.803 -0.084 0.000 0.939 174 Q CB 0.700 29.352 28.738 -0.143 0.000 1.063 174 Q HN 0.168 nan 8.270 nan 0.000 0.516 175 N N 0.028 118.690 118.700 -0.063 0.000 2.700 175 N HA 0.081 4.821 4.740 0.000 0.000 0.242 175 N C -2.216 173.327 175.510 0.055 0.000 1.541 175 N CA -0.506 52.536 53.050 -0.013 0.000 0.764 175 N CB 1.431 39.918 38.487 0.000 0.000 1.319 175 N HN -0.087 nan 8.380 nan 0.000 0.518 176 P HA -0.061 nan 4.420 nan 0.000 0.223 176 P C 0.327 177.657 177.300 0.050 0.000 1.151 176 P CA 0.896 64.023 63.100 0.045 0.000 0.787 176 P CB 0.546 32.264 31.700 0.030 0.000 0.788 177 D N -0.311 120.118 120.400 0.048 0.000 2.351 177 D HA 0.020 4.660 4.640 0.000 0.000 0.216 177 D C 1.017 177.357 176.300 0.067 0.000 0.968 177 D CA 0.570 54.600 54.000 0.050 0.000 0.899 177 D CB -0.204 40.623 40.800 0.044 0.000 0.907 177 D HN 0.267 nan 8.370 nan 0.000 0.514 178 I N 0.181 120.804 120.570 0.089 0.000 2.664 178 I HA 0.165 4.335 4.170 0.000 0.000 0.308 178 I C -0.150 176.009 176.117 0.071 0.000 0.984 178 I CA -0.831 60.528 61.300 0.098 0.000 1.213 178 I CB 2.037 40.122 38.000 0.142 0.000 1.379 178 I HN -0.368 nan 8.210 nan 0.000 0.501 179 V N 5.922 125.873 119.914 0.062 0.000 2.628 179 V HA 0.521 4.641 4.120 0.000 0.000 0.306 179 V C -0.272 175.849 176.094 0.046 0.000 1.045 179 V CA -0.601 61.727 62.300 0.046 0.000 0.905 179 V CB 2.037 33.881 31.823 0.036 0.000 0.997 179 V HN 0.437 nan 8.190 nan 0.000 0.436 180 I N 4.030 124.626 120.570 0.044 0.000 2.478 180 I HA 0.457 4.627 4.170 0.000 0.000 0.287 180 I C -1.636 174.563 176.117 0.137 0.000 1.042 180 I CA -0.541 60.787 61.300 0.046 0.000 1.067 180 I CB 1.964 39.933 38.000 -0.052 0.000 1.233 180 I HN 0.650 nan 8.210 nan 0.000 0.431 181 Y N 5.960 126.282 120.300 0.038 0.000 2.462 181 Y HA 0.429 4.979 4.550 0.000 0.000 0.346 181 Y C -0.785 175.202 175.900 0.146 0.000 0.976 181 Y CA -0.756 57.390 58.100 0.075 0.000 1.044 181 Y CB 1.906 40.404 38.460 0.064 0.000 1.230 181 Y HN 0.497 nan 8.280 nan 0.000 0.455 182 Q N 5.723 125.185 119.800 -0.562 0.000 2.357 182 Q HA 0.281 4.622 4.340 0.000 0.000 0.266 182 Q C -2.258 173.461 176.000 -0.469 0.000 1.021 182 Q CA -0.812 54.767 55.803 -0.374 0.000 0.784 182 Q CB 1.106 29.721 28.738 -0.204 0.000 1.243 182 Q HN 0.754 nan 8.270 nan 0.000 0.465 183 Y N 6.702 126.854 120.300 -0.247 0.000 2.345 183 Y HA 0.310 4.860 4.550 0.000 0.000 0.331 183 Y C 0.374 176.304 175.900 0.050 0.000 0.959 183 Y CA -0.260 57.816 58.100 -0.041 0.000 1.204 183 Y CB 0.504 39.151 38.460 0.313 0.000 1.135 183 Y HN 0.947 nan 8.280 nan 0.000 0.477 184 M N 1.457 120.789 119.600 -0.448 0.000 7.319 184 M HA -0.429 4.051 4.480 0.000 0.000 0.329 184 M C 0.313 176.598 176.300 -0.025 0.000 0.480 184 M CA 2.118 57.238 55.300 -0.299 0.000 1.311 184 M CB -0.876 31.509 32.600 -0.359 0.000 0.421 184 M HN 0.580 nan 8.290 nan 0.000 0.888 185 D N 1.329 121.742 120.400 0.022 0.000 2.371 185 D HA 0.126 4.766 4.640 0.000 0.000 0.234 185 D C -0.352 175.919 176.300 -0.048 0.000 1.049 185 D CA 0.858 54.893 54.000 0.057 0.000 0.907 185 D CB -0.288 40.519 40.800 0.012 0.000 0.891 185 D HN 0.280 nan 8.370 nan 0.000 0.531 186 D N -0.257 120.106 120.400 -0.060 0.000 2.477 186 D HA 0.425 5.065 4.640 0.000 0.000 0.234 186 D C -0.756 175.383 176.300 -0.268 0.000 1.048 186 D CA -0.659 53.220 54.000 -0.202 0.000 0.959 186 D CB 2.134 42.760 40.800 -0.289 0.000 1.408 186 D HN -0.170 nan 8.370 nan 0.000 0.496 187 L N 1.631 122.645 121.223 -0.349 0.000 2.349 187 L HA 0.349 4.689 4.340 0.000 0.000 0.278 187 L C -1.573 175.114 176.870 -0.305 0.000 0.996 187 L CA -0.550 54.136 54.840 -0.258 0.000 0.825 187 L CB 0.951 42.894 42.059 -0.194 0.000 1.243 187 L HN 0.236 nan 8.230 nan 0.000 0.412 188 Y N 4.339 124.677 120.300 0.063 0.000 2.367 188 Y HA 0.556 5.106 4.550 0.000 0.000 0.342 188 Y C -0.190 175.750 175.900 0.067 0.000 0.979 188 Y CA -0.646 57.519 58.100 0.108 0.000 1.161 188 Y CB 1.370 39.957 38.460 0.211 0.000 1.155 188 Y HN 0.237 nan 8.280 nan 0.000 0.503 189 V N 2.745 122.770 119.914 0.186 0.000 2.444 189 V HA 0.864 4.984 4.120 0.000 0.000 0.294 189 V C 0.157 176.378 176.094 0.212 0.000 1.022 189 V CA -0.877 61.491 62.300 0.113 0.000 0.850 189 V CB 1.464 33.277 31.823 -0.017 0.000 0.992 189 V HN 0.868 nan 8.190 nan 0.000 0.426 190 G N 2.457 111.373 108.800 0.194 0.000 2.617 190 G HA2 0.726 4.686 3.960 0.000 0.000 0.306 190 G HA3 0.726 4.686 3.960 0.000 0.000 0.306 190 G C -0.831 174.198 174.900 0.215 0.000 1.360 190 G CA -0.469 44.773 45.100 0.237 0.000 0.983 190 G HN 0.689 nan 8.290 nan 0.000 0.496 191 S N 0.271 116.139 115.700 0.280 0.000 2.671 191 S HA 0.537 5.007 4.470 0.000 0.000 0.299 191 S C -0.443 174.215 174.600 0.097 0.000 1.116 191 S CA -0.834 57.499 58.200 0.221 0.000 0.912 191 S CB 2.384 65.820 63.200 0.394 0.000 1.130 191 S HN 0.504 nan 8.310 nan 0.000 0.501 192 D N 0.519 120.964 120.400 0.075 0.000 2.398 192 D HA 0.241 4.881 4.640 0.000 0.000 0.210 192 D C 0.485 176.803 176.300 0.031 0.000 1.094 192 D CA 0.130 54.145 54.000 0.025 0.000 0.839 192 D CB 0.099 40.908 40.800 0.017 0.000 0.963 192 D HN 0.384 nan 8.370 nan 0.000 0.506 193 L N 0.274 121.542 121.223 0.075 0.000 2.475 193 L HA 0.197 4.537 4.340 0.000 0.000 0.250 193 L C 1.168 178.070 176.870 0.054 0.000 1.224 193 L CA -0.536 54.346 54.840 0.070 0.000 0.821 193 L CB 0.359 42.481 42.059 0.105 0.000 1.141 193 L HN -0.138 nan 8.230 nan 0.000 0.494 194 E N 0.511 120.739 120.200 0.046 0.000 2.438 194 E HA -0.090 4.261 4.350 0.000 0.000 0.261 194 E C 0.876 177.515 176.600 0.066 0.000 1.103 194 E CA 0.151 56.571 56.400 0.032 0.000 0.959 194 E CB 0.933 30.652 29.700 0.032 0.000 0.958 194 E HN 0.648 nan 8.360 nan 0.000 0.447 195 I N 3.000 123.598 120.570 0.046 0.000 2.127 195 I HA -0.230 3.941 4.170 0.000 0.000 0.241 195 I C 1.941 178.148 176.117 0.151 0.000 1.075 195 I CA 2.048 63.403 61.300 0.091 0.000 1.334 195 I CB -0.519 37.522 38.000 0.069 0.000 1.040 195 I HN 0.734 nan 8.210 nan 0.000 0.405 196 G N -0.313 108.552 108.800 0.109 0.000 2.475 196 G HA2 -0.294 3.667 3.960 0.000 0.000 0.220 196 G HA3 -0.294 3.667 3.960 0.000 0.000 0.220 196 G C 1.580 176.545 174.900 0.107 0.000 1.125 196 G CA 0.461 45.625 45.100 0.107 0.000 0.755 196 G HN 0.411 nan 8.290 nan 0.000 0.565 197 Q N -0.590 119.273 119.800 0.105 0.000 2.311 197 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 197 Q C 2.026 178.106 176.000 0.134 0.000 0.954 197 Q CA 1.052 56.913 55.803 0.096 0.000 0.885 197 Q CB -0.068 28.715 28.738 0.076 0.000 0.963 197 Q HN 0.770 nan 8.270 nan 0.000 0.471 198 H N 0.407 119.520 119.070 0.071 0.000 2.260 198 H HA -0.023 4.534 4.556 0.000 0.000 0.304 198 H C 1.903 177.291 175.328 0.101 0.000 1.059 198 H CA 1.864 57.964 56.048 0.086 0.000 1.305 198 H CB 0.214 30.031 29.762 0.092 0.000 1.388 198 H HN -0.061 nan 8.280 nan 0.000 0.496 199 R N -0.092 120.559 120.500 0.251 0.000 2.190 199 R HA -0.203 4.137 4.340 0.000 0.000 0.255 199 R C 2.438 178.783 176.300 0.075 0.000 1.143 199 R CA 2.287 58.492 56.100 0.175 0.000 0.965 199 R CB -1.165 29.253 30.300 0.197 0.000 0.889 199 R HN 0.418 nan 8.270 nan 0.000 0.448 200 T N 0.120 114.715 114.554 0.068 0.000 2.520 200 T HA -0.194 4.156 4.350 0.000 0.000 0.258 200 T C 1.670 176.391 174.700 0.036 0.000 1.125 200 T CA 1.671 63.798 62.100 0.045 0.000 1.206 200 T CB -0.374 68.519 68.868 0.043 0.000 0.864 200 T HN 0.120 nan 8.240 nan 0.000 0.400 201 K N 0.721 121.139 120.400 0.030 0.000 2.207 201 K HA -0.143 4.177 4.320 0.000 0.000 0.208 201 K C 1.911 178.557 176.600 0.077 0.000 1.046 201 K CA 1.183 57.514 56.287 0.073 0.000 0.929 201 K CB -0.674 31.862 32.500 0.059 0.000 0.720 201 K HN 0.253 nan 8.250 nan 0.000 0.463 202 I N 0.326 120.858 120.570 -0.063 0.000 2.094 202 I HA -0.183 3.987 4.170 0.000 0.000 0.234 202 I C 2.053 178.183 176.117 0.021 0.000 1.063 202 I CA 1.329 62.585 61.300 -0.074 0.000 1.328 202 I CB -1.185 36.760 38.000 -0.092 0.000 1.058 202 I HN 0.256 nan 8.210 nan 0.000 0.400 203 E N 0.998 121.222 120.200 0.041 0.000 2.339 203 E HA -0.246 4.104 4.350 0.000 0.000 0.201 203 E C 1.922 178.571 176.600 0.082 0.000 1.015 203 E CA 1.344 57.779 56.400 0.058 0.000 0.841 203 E CB -0.062 29.667 29.700 0.049 0.000 0.754 203 E HN 0.457 nan 8.360 nan 0.000 0.508 204 E N -1.277 118.994 120.200 0.118 0.000 2.216 204 E HA -0.048 4.302 4.350 0.000 0.000 0.192 204 E C 1.652 178.441 176.600 0.315 0.000 0.973 204 E CA 0.355 56.859 56.400 0.174 0.000 0.851 204 E CB 0.002 29.788 29.700 0.144 0.000 0.804 204 E HN 0.204 nan 8.360 nan 0.000 0.477 205 L N 1.492 122.916 121.223 0.336 0.000 2.156 205 L HA -0.070 4.270 4.340 0.000 0.000 0.208 205 L C 1.962 178.910 176.870 0.130 0.000 1.095 205 L CA 1.503 56.487 54.840 0.240 0.000 0.770 205 L CB -0.260 41.580 42.059 -0.365 0.000 0.914 205 L HN -0.060 nan 8.230 nan 0.000 0.439 206 R N -0.507 120.043 120.500 0.083 0.000 2.096 206 R HA -0.182 4.158 4.340 0.000 0.000 0.240 206 R C 2.125 178.492 176.300 0.113 0.000 1.139 206 R CA 1.704 57.842 56.100 0.063 0.000 0.952 206 R CB -0.525 29.804 30.300 0.048 0.000 0.854 206 R HN 0.546 nan 8.270 nan 0.000 0.436 207 Q N -0.150 119.736 119.800 0.143 0.000 1.967 207 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 207 Q C 2.108 178.235 176.000 0.212 0.000 0.985 207 Q CA 1.816 57.707 55.803 0.147 0.000 0.839 207 Q CB -0.933 27.883 28.738 0.130 0.000 0.906 207 Q HN 0.588 nan 8.270 nan 0.000 0.423 208 H N 0.711 119.898 119.070 0.195 0.000 2.400 208 H HA -0.152 4.404 4.556 0.000 0.000 0.295 208 H C 2.095 177.582 175.328 0.265 0.000 1.118 208 H CA 1.776 57.982 56.048 0.263 0.000 1.256 208 H CB -0.137 29.856 29.762 0.385 0.000 1.365 208 H HN 0.104 nan 8.280 nan 0.000 0.502 209 L N -0.677 120.760 121.223 0.356 0.000 1.976 209 L HA -0.169 4.171 4.340 0.000 0.000 0.209 209 L C 2.498 179.491 176.870 0.205 0.000 1.071 209 L CA 0.996 55.979 54.840 0.238 0.000 0.746 209 L CB -0.552 41.572 42.059 0.109 0.000 0.890 209 L HN 0.323 nan 8.230 nan 0.000 0.432 210 L N 0.346 121.657 121.223 0.148 0.000 2.137 210 L HA -0.221 4.119 4.340 0.000 0.000 0.213 210 L C 2.142 179.083 176.870 0.117 0.000 1.085 210 L CA 1.659 56.567 54.840 0.113 0.000 0.760 210 L CB -0.683 41.424 42.059 0.080 0.000 0.893 210 L HN 0.113 nan 8.230 nan 0.000 0.434 211 R N -1.729 118.842 120.500 0.118 0.000 2.845 211 R HA -0.136 4.204 4.340 0.000 0.000 0.220 211 R C 0.343 176.701 176.300 0.097 0.000 1.528 211 R CA 0.236 56.359 56.100 0.038 0.000 1.374 211 R CB -0.357 29.924 30.300 -0.030 0.000 1.104 211 R HN 0.485 nan 8.270 nan 0.000 0.510 212 W N -1.654 119.618 121.300 -0.047 0.000 0.852 212 W HA 0.104 4.764 4.660 0.000 0.000 0.154 212 W C 0.620 177.148 176.519 0.015 0.000 0.660 212 W CA 0.634 57.964 57.345 -0.024 0.000 0.576 212 W CB 0.702 30.147 29.460 -0.026 0.000 0.757 212 W HN 0.336 nan 8.180 nan 0.000 0.399 213 G N 1.369 110.300 108.800 0.218 0.000 2.399 213 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 213 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 213 G C -0.144 174.827 174.900 0.120 0.000 1.096 213 G CA -0.009 45.182 45.100 0.153 0.000 0.650 213 G HN -0.040 nan 8.290 nan 0.000 0.512 214 L N 2.731 124.034 121.223 0.133 0.000 2.742 214 L HA 0.437 4.777 4.340 0.000 0.000 0.275 214 L C 1.127 178.016 176.870 0.032 0.000 1.141 214 L CA 1.366 56.236 54.840 0.049 0.000 0.987 214 L CB 0.279 42.357 42.059 0.032 0.000 1.319 214 L HN 0.342 nan 8.230 nan 0.000 0.478 215 T N 2.371 116.931 114.554 0.009 0.000 2.767 215 T HA 0.482 4.832 4.350 0.000 0.000 0.288 215 T C 0.134 174.819 174.700 -0.026 0.000 0.963 215 T CA -0.472 61.633 62.100 0.008 0.000 1.019 215 T CB 0.452 69.332 68.868 0.021 0.000 0.923 215 T HN 0.690 nan 8.240 nan 0.000 0.468 216 T N 4.288 118.828 114.554 -0.023 0.000 2.855 216 T HA 0.670 5.020 4.350 0.000 0.000 0.281 216 T C -2.495 172.185 174.700 -0.033 0.000 1.007 216 T CA -1.762 60.310 62.100 -0.047 0.000 1.009 216 T CB 0.813 69.649 68.868 -0.053 0.000 0.983 216 T HN 0.462 nan 8.240 nan 0.000 0.455 217 P HA 0.111 nan 4.420 nan 0.000 0.269 217 P C -0.735 176.550 177.300 -0.025 0.000 1.200 217 P CA 0.104 63.180 63.100 -0.040 0.000 0.779 217 P CB 0.244 31.903 31.700 -0.068 0.000 0.841 218 D N 1.163 121.555 120.400 -0.014 0.000 2.505 218 D HA 0.103 4.743 4.640 0.000 0.000 0.242 218 D C -0.407 175.896 176.300 0.005 0.000 1.136 218 D CA -0.327 53.678 54.000 0.007 0.000 0.954 218 D CB -0.219 40.590 40.800 0.016 0.000 1.002 218 D HN 0.129 nan 8.370 nan 0.000 0.512 219 K N 1.982 122.377 120.400 -0.007 0.000 2.484 219 K HA 0.040 4.360 4.320 0.000 0.000 0.280 219 K C 0.604 177.199 176.600 -0.008 0.000 1.013 219 K CA 0.050 56.321 56.287 -0.026 0.000 1.029 219 K CB 0.738 33.210 32.500 -0.046 0.000 0.902 219 K HN 0.273 nan 8.250 nan 0.000 0.481 220 K N 2.159 122.572 120.400 0.022 0.000 2.118 220 K HA 0.254 4.574 4.320 0.000 0.000 0.254 220 K C -1.093 175.447 176.600 -0.100 0.000 0.961 220 K CA -0.767 55.545 56.287 0.042 0.000 0.876 220 K CB 0.920 33.462 32.500 0.070 0.000 1.077 220 K HN 0.495 nan 8.250 nan 0.000 0.440 221 H N 1.102 120.012 119.070 -0.267 0.000 2.762 221 H HA 0.194 4.750 4.556 0.000 0.000 0.310 221 H C -0.827 174.326 175.328 -0.291 0.000 1.004 221 H CA -0.786 54.770 56.048 -0.821 0.000 1.267 221 H CB 1.332 30.019 29.762 -1.792 0.000 1.437 221 H HN 0.605 nan 8.280 nan 0.000 0.498 222 Q N 1.530 121.534 119.800 0.341 0.000 2.312 222 Q HA 0.241 4.581 4.340 0.000 0.000 0.236 222 Q C 0.092 176.394 176.000 0.504 0.000 0.965 222 Q CA -0.336 55.669 55.803 0.337 0.000 0.894 222 Q CB 0.957 29.866 28.738 0.284 0.000 1.225 222 Q HN 0.419 nan 8.270 nan 0.000 0.478 223 K N 0.780 121.384 120.400 0.342 0.000 2.358 223 K HA 0.229 4.549 4.320 0.000 0.000 0.197 223 K C -0.522 176.360 176.600 0.470 0.000 1.025 223 K CA 0.184 56.683 56.287 0.353 0.000 1.104 223 K CB 0.630 33.230 32.500 0.167 0.000 0.855 223 K HN 0.524 nan 8.250 nan 0.000 0.531 224 E N 0.599 121.023 120.200 0.373 0.000 2.277 224 E HA 0.141 4.491 4.350 0.000 0.000 0.274 224 E C -2.025 174.617 176.600 0.070 0.000 1.022 224 E CA -1.975 54.563 56.400 0.230 0.000 0.853 224 E CB 0.687 30.455 29.700 0.114 0.000 1.086 224 E HN -0.229 nan 8.360 nan 0.000 0.397 225 P HA -0.262 nan 4.420 nan 0.000 0.245 225 P C -2.155 174.504 177.300 -1.068 0.000 0.756 225 P CA 1.866 64.621 63.100 -0.574 0.000 1.075 225 P CB -1.306 30.246 31.700 -0.246 0.000 0.774 226 P HA 0.035 nan 4.420 nan 0.000 0.264 226 P C -0.417 176.629 177.300 -0.423 0.000 1.537 226 P CA 0.422 63.245 63.100 -0.462 0.000 1.189 226 P CB -1.324 30.252 31.700 -0.206 0.000 1.687 227 F N 1.989 121.831 119.950 -0.180 0.000 2.600 227 F HA -0.011 4.516 4.527 0.000 0.000 0.369 227 F C 1.697 177.159 175.800 -0.563 0.000 1.164 227 F CA -0.321 57.418 58.000 -0.434 0.000 1.375 227 F CB -0.872 37.768 39.000 -0.600 0.000 1.633 227 F HN 0.203 nan 8.300 nan 0.000 0.624 228 L N 0.921 122.046 121.223 -0.162 0.000 2.064 228 L HA -0.297 4.043 4.340 0.000 0.000 0.216 228 L C 2.622 179.368 176.870 -0.206 0.000 1.077 228 L CA 1.677 56.467 54.840 -0.083 0.000 0.766 228 L CB -0.766 41.333 42.059 0.068 0.000 0.890 228 L HN 0.671 nan 8.230 nan 0.000 0.435 229 W N -1.711 119.354 121.300 -0.392 0.000 2.560 229 W HA -0.166 4.494 4.660 0.000 0.000 0.252 229 W C 1.755 177.794 176.519 -0.801 0.000 1.242 229 W CA 0.358 56.909 57.345 -1.324 0.000 1.242 229 W CB -0.794 28.103 29.460 -0.938 0.000 1.136 229 W HN 0.215 nan 8.180 nan 0.000 0.625 230 M N 1.363 120.493 119.600 -0.783 0.000 2.476 230 M HA 0.065 4.545 4.480 0.000 0.000 0.262 230 M C 2.069 178.252 176.300 -0.194 0.000 1.079 230 M CA 1.429 56.371 55.300 -0.598 0.000 1.104 230 M CB -1.212 31.025 32.600 -0.606 0.000 1.409 230 M HN 0.204 nan 8.290 nan 0.000 0.467 231 G N -2.385 106.350 108.800 -0.108 0.000 3.126 231 G HA2 -0.069 3.891 3.960 0.000 0.000 0.224 231 G HA3 -0.069 3.891 3.960 0.000 0.000 0.224 231 G C 0.863 175.865 174.900 0.169 0.000 1.142 231 G CA -0.184 44.929 45.100 0.023 0.000 0.759 231 G HN 0.240 nan 8.290 nan 0.000 0.550 232 Y N 2.127 122.459 120.300 0.054 0.000 2.348 232 Y HA -0.098 4.452 4.550 0.000 0.000 0.285 232 Y C 1.349 177.275 175.900 0.044 0.000 1.173 232 Y CA 0.074 58.213 58.100 0.064 0.000 1.263 232 Y CB -0.222 38.304 38.460 0.109 0.000 0.974 232 Y HN 0.352 nan 8.280 nan 0.000 0.547 233 E N 0.303 120.600 120.200 0.162 0.000 2.242 233 E HA 0.383 4.733 4.350 0.000 0.000 0.275 233 E C -0.871 175.594 176.600 -0.225 0.000 1.002 233 E CA -0.905 55.513 56.400 0.030 0.000 0.841 233 E CB 2.041 31.775 29.700 0.057 0.000 1.109 233 E HN -0.058 nan 8.360 nan 0.000 0.394 234 L N 1.566 122.666 121.223 -0.206 0.000 2.331 234 L HA 0.314 4.654 4.340 0.000 0.000 0.275 234 L C -0.423 176.197 176.870 -0.417 0.000 1.022 234 L CA -0.515 54.146 54.840 -0.299 0.000 0.812 234 L CB 0.985 42.995 42.059 -0.081 0.000 1.257 234 L HN 0.531 nan 8.230 nan 0.000 0.435 235 H N 2.803 121.668 119.070 -0.341 0.000 2.866 235 H HA 0.275 4.831 4.556 0.000 0.000 0.287 235 H C -2.026 172.772 175.328 -0.882 0.000 1.106 235 H CA -1.666 54.116 56.048 -0.444 0.000 1.396 235 H CB 1.004 30.610 29.762 -0.259 0.000 1.469 235 H HN 0.394 nan 8.280 nan 0.000 0.500 236 P HA -0.052 nan 4.420 nan 0.000 0.286 236 P C -0.139 176.896 177.300 -0.441 0.000 1.577 236 P CA 0.821 63.245 63.100 -1.127 0.000 0.805 236 P CB 0.261 31.577 31.700 -0.640 0.000 1.706 237 D N -1.561 118.635 120.400 -0.339 0.000 2.559 237 D HA -0.013 4.627 4.640 0.000 0.000 0.296 237 D C 1.318 177.650 176.300 0.053 0.000 1.118 237 D CA 0.076 54.034 54.000 -0.070 0.000 0.967 237 D CB -0.251 40.501 40.800 -0.081 0.000 1.607 237 D HN 0.052 nan 8.370 nan 0.000 0.493 238 K N 0.602 121.030 120.400 0.046 0.000 2.664 238 K HA -0.076 4.244 4.320 0.000 0.000 0.193 238 K C -0.487 176.332 176.600 0.364 0.000 1.028 238 K CA 0.155 56.541 56.287 0.164 0.000 1.005 238 K CB -0.090 32.508 32.500 0.164 0.000 0.815 238 K HN 0.028 nan 8.250 nan 0.000 0.496 239 W N 2.230 123.565 121.300 0.058 0.000 2.318 239 W HA 0.125 4.785 4.660 0.000 0.000 0.362 239 W C -0.144 176.407 176.519 0.053 0.000 0.978 239 W CA -0.726 56.656 57.345 0.062 0.000 1.509 239 W CB -0.124 29.359 29.460 0.038 0.000 1.437 239 W HN -0.071 nan 8.180 nan 0.000 0.361 240 T N -0.634 114.060 114.554 0.234 0.000 2.797 240 T HA 0.604 4.954 4.350 0.000 0.000 0.279 240 T C -0.074 174.686 174.700 0.101 0.000 0.991 240 T CA -0.859 61.329 62.100 0.146 0.000 0.979 240 T CB 1.629 70.567 68.868 0.116 0.000 0.943 240 T HN -0.055 nan 8.240 nan 0.000 0.444 241 V N 2.298 122.270 119.914 0.096 0.000 2.843 241 V HA 0.261 4.381 4.120 0.000 0.000 0.305 241 V C 0.458 176.595 176.094 0.072 0.000 1.065 241 V CA -0.491 61.857 62.300 0.079 0.000 1.116 241 V CB 0.687 32.572 31.823 0.104 0.000 0.968 241 V HN 0.951 nan 8.190 nan 0.000 0.487 242 Q N 4.930 124.764 119.800 0.057 0.000 2.462 242 Q HA 0.448 4.788 4.340 0.000 0.000 0.247 242 Q C -2.612 173.494 176.000 0.178 0.000 1.044 242 Q CA -1.575 54.280 55.803 0.088 0.000 0.803 242 Q CB 1.274 30.034 28.738 0.037 0.000 1.190 242 Q HN 0.603 nan 8.270 nan 0.000 0.507 243 P HA 0.267 nan 4.420 nan 0.000 0.278 243 P C -0.461 176.923 177.300 0.140 0.000 1.258 243 P CA -0.699 62.521 63.100 0.200 0.000 0.811 243 P CB 0.583 32.370 31.700 0.145 0.000 1.063 244 I N -0.620 120.008 120.570 0.097 0.000 2.638 244 I HA 0.504 4.674 4.170 0.000 0.000 0.286 244 I C -0.177 175.774 176.117 -0.278 0.000 1.088 244 I CA -0.693 60.547 61.300 -0.101 0.000 1.397 244 I CB 0.564 38.466 38.000 -0.163 0.000 1.414 244 I HN 0.123 nan 8.210 nan 0.000 0.566 245 V N 6.632 126.169 119.914 -0.628 0.000 2.841 245 V HA 0.509 4.629 4.120 0.000 0.000 0.310 245 V C -0.513 175.161 176.094 -0.701 0.000 1.090 245 V CA -0.778 61.185 62.300 -0.562 0.000 0.930 245 V CB 2.315 33.889 31.823 -0.416 0.000 1.014 245 V HN 0.699 nan 8.190 nan 0.000 0.425 246 L N 7.744 128.772 121.223 -0.325 0.000 2.292 246 L HA 0.523 4.863 4.340 0.000 0.000 0.284 246 L C -1.921 174.937 176.870 -0.021 0.000 1.065 246 L CA -1.567 53.183 54.840 -0.150 0.000 0.806 246 L CB 0.935 42.947 42.059 -0.078 0.000 1.175 246 L HN 0.516 nan 8.230 nan 0.000 0.431 247 P HA -0.057 nan 4.420 nan 0.000 0.274 247 P C -0.936 176.463 177.300 0.164 0.000 1.248 247 P CA 0.078 63.263 63.100 0.142 0.000 0.827 247 P CB 0.354 32.151 31.700 0.162 0.000 0.972 248 E N 0.127 120.343 120.200 0.028 0.000 2.642 248 E HA 0.205 4.555 4.350 0.000 0.000 0.284 248 E C -0.687 175.788 176.600 -0.209 0.000 1.039 248 E CA -0.604 55.805 56.400 0.016 0.000 0.777 248 E CB 0.961 30.679 29.700 0.029 0.000 1.473 248 E HN 0.224 nan 8.360 nan 0.000 0.388 249 K N 1.407 121.462 120.400 -0.575 0.000 2.185 249 K HA 0.194 4.514 4.320 0.000 0.000 0.240 249 K C 0.470 176.792 176.600 -0.464 0.000 0.983 249 K CA -0.394 55.408 56.287 -0.809 0.000 0.873 249 K CB 1.389 32.882 32.500 -1.679 0.000 1.118 249 K HN 0.383 nan 8.250 nan 0.000 0.441 250 D N -1.028 119.174 120.400 -0.329 0.000 2.201 250 D HA -0.078 4.562 4.640 0.000 0.000 0.209 250 D C 0.442 176.719 176.300 -0.039 0.000 0.961 250 D CA 0.471 54.407 54.000 -0.107 0.000 0.861 250 D CB 0.041 40.791 40.800 -0.084 0.000 0.997 250 D HN 0.336 nan 8.370 nan 0.000 0.486 251 S N -1.262 114.334 115.700 -0.173 0.000 2.541 251 S HA 0.583 5.053 4.470 0.000 0.000 0.280 251 S C -1.759 172.764 174.600 -0.128 0.000 1.112 251 S CA -1.052 57.157 58.200 0.015 0.000 0.925 251 S CB 1.051 64.261 63.200 0.016 0.000 1.067 251 S HN 0.175 nan 8.310 nan 0.000 0.479 252 W N 2.243 123.540 121.300 -0.006 0.000 2.362 252 W HA 0.531 5.191 4.660 0.000 0.000 0.316 252 W C 0.959 177.475 176.519 -0.005 0.000 1.024 252 W CA -0.719 56.623 57.345 -0.006 0.000 1.270 252 W CB 0.873 30.329 29.460 -0.007 0.000 1.273 252 W HN 0.918 nan 8.180 nan 0.000 0.424 253 T N -0.968 113.684 114.554 0.164 0.000 2.616 253 T HA 0.020 4.370 4.350 0.000 0.000 0.327 253 T C 1.087 175.862 174.700 0.124 0.000 1.049 253 T CA 0.000 62.164 62.100 0.107 0.000 1.022 253 T CB 0.723 69.625 68.868 0.057 0.000 1.009 253 T HN 0.213 nan 8.240 nan 0.000 0.535 254 V N 1.907 121.868 119.914 0.078 0.000 2.237 254 V HA -0.130 3.990 4.120 0.000 0.000 0.245 254 V C 2.847 178.982 176.094 0.069 0.000 1.046 254 V CA 2.385 64.722 62.300 0.062 0.000 1.007 254 V CB -1.651 30.194 31.823 0.038 0.000 0.638 254 V HN 0.988 nan 8.190 nan 0.000 0.445 255 N N 1.212 119.948 118.700 0.059 0.000 2.027 255 N HA -0.268 4.472 4.740 0.000 0.000 0.200 255 N C 1.357 176.917 175.510 0.083 0.000 1.042 255 N CA 2.433 55.517 53.050 0.055 0.000 0.871 255 N CB -0.535 37.977 38.487 0.041 0.000 1.063 255 N HN 0.505 nan 8.380 nan 0.000 0.438 256 D N -0.725 119.742 120.400 0.113 0.000 2.315 256 D HA -0.118 4.523 4.640 0.000 0.000 0.211 256 D C 1.631 178.080 176.300 0.249 0.000 0.977 256 D CA 0.619 54.727 54.000 0.181 0.000 0.894 256 D CB -0.052 40.869 40.800 0.202 0.000 0.910 256 D HN 0.438 nan 8.370 nan 0.000 0.490 257 I N 0.037 120.707 120.570 0.168 0.000 2.429 257 I HA -0.111 4.059 4.170 0.000 0.000 0.247 257 I C 2.171 178.314 176.117 0.043 0.000 1.099 257 I CA 0.736 62.087 61.300 0.085 0.000 1.422 257 I CB -1.152 36.864 38.000 0.026 0.000 1.112 257 I HN 0.072 nan 8.210 nan 0.000 0.430 258 Q N 1.513 121.339 119.800 0.044 0.000 2.014 258 Q HA -0.230 4.111 4.340 0.000 0.000 0.207 258 Q C 2.236 178.260 176.000 0.041 0.000 0.993 258 Q CA 1.808 57.629 55.803 0.031 0.000 0.850 258 Q CB -0.235 28.522 28.738 0.031 0.000 0.916 258 Q HN 0.486 nan 8.270 nan 0.000 0.417 259 K N 0.600 121.035 120.400 0.058 0.000 2.000 259 K HA -0.215 4.105 4.320 0.000 0.000 0.218 259 K C 2.094 178.734 176.600 0.067 0.000 1.053 259 K CA 1.514 57.839 56.287 0.063 0.000 0.946 259 K CB -0.657 31.884 32.500 0.069 0.000 0.723 259 K HN 0.140 nan 8.250 nan 0.000 0.446 260 L N 1.455 122.732 121.223 0.089 0.000 2.450 260 L HA -0.149 4.191 4.340 0.000 0.000 0.225 260 L C 1.717 178.591 176.870 0.008 0.000 1.145 260 L CA 1.289 56.171 54.840 0.069 0.000 0.801 260 L CB -0.071 42.047 42.059 0.097 0.000 0.924 260 L HN -0.026 nan 8.230 nan 0.000 0.447 261 V N -0.677 119.241 119.914 0.006 0.000 2.426 261 V HA 0.070 4.190 4.120 0.000 0.000 0.242 261 V C 2.582 178.682 176.094 0.011 0.000 1.036 261 V CA 1.195 63.486 62.300 -0.014 0.000 1.044 261 V CB -1.313 30.499 31.823 -0.019 0.000 0.688 261 V HN 0.520 nan 8.190 nan 0.000 0.462 262 G N 0.660 109.484 108.800 0.040 0.000 2.587 262 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 262 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 262 G C 1.563 176.529 174.900 0.109 0.000 1.240 262 G CA 1.323 46.473 45.100 0.082 0.000 0.794 262 G HN 0.462 nan 8.290 nan 0.000 0.580 263 K N 0.018 120.466 120.400 0.081 0.000 2.030 263 K HA -0.158 4.162 4.320 0.000 0.000 0.222 263 K C 2.554 179.182 176.600 0.047 0.000 1.056 263 K CA 1.615 57.934 56.287 0.053 0.000 0.957 263 K CB -0.611 31.900 32.500 0.019 0.000 0.727 263 K HN 0.261 nan 8.250 nan 0.000 0.452 264 L N 1.021 122.247 121.223 0.005 0.000 2.129 264 L HA -0.263 4.077 4.340 0.000 0.000 0.212 264 L C 2.310 179.175 176.870 -0.008 0.000 1.087 264 L CA 1.245 56.070 54.840 -0.025 0.000 0.757 264 L CB -0.484 41.544 42.059 -0.052 0.000 0.896 264 L HN 0.340 nan 8.230 nan 0.000 0.434 265 N N -0.841 117.867 118.700 0.013 0.000 2.173 265 N HA -0.231 4.509 4.740 0.000 0.000 0.184 265 N C 1.772 177.268 175.510 -0.023 0.000 1.025 265 N CA 1.005 54.042 53.050 -0.021 0.000 0.852 265 N CB -0.258 38.209 38.487 -0.032 0.000 0.998 265 N HN 0.306 nan 8.380 nan 0.000 0.427 266 W N 1.743 122.974 121.300 -0.115 0.000 2.311 266 W HA -0.168 4.492 4.660 0.000 0.000 0.326 266 W C 2.045 178.471 176.519 -0.155 0.000 1.239 266 W CA 2.425 59.684 57.345 -0.143 0.000 1.258 266 W CB -1.125 28.257 29.460 -0.131 0.000 1.165 266 W HN 0.229 nan 8.180 nan 0.000 0.466 267 A N 0.459 123.409 122.820 0.217 0.000 2.139 267 A HA -0.240 4.080 4.320 0.000 0.000 0.221 267 A C 2.093 179.749 177.584 0.120 0.000 1.159 267 A CA 2.568 54.695 52.037 0.151 0.000 0.662 267 A CB -1.141 17.891 19.000 0.054 0.000 0.796 267 A HN 0.425 nan 8.150 nan 0.000 0.463 268 S N -0.527 115.180 115.700 0.013 0.000 2.447 268 S HA -0.219 4.251 4.470 0.000 0.000 0.233 268 S C 1.789 176.338 174.600 -0.084 0.000 1.006 268 S CA 1.241 59.422 58.200 -0.031 0.000 0.957 268 S CB -0.453 62.699 63.200 -0.080 0.000 0.773 268 S HN 0.737 nan 8.310 nan 0.000 0.507 269 Q N 0.247 119.941 119.800 -0.176 0.000 2.123 269 Q HA 0.015 4.355 4.340 0.000 0.000 0.199 269 Q C 1.842 177.743 176.000 -0.165 0.000 0.966 269 Q CA 1.023 56.635 55.803 -0.319 0.000 0.845 269 Q CB -0.261 28.022 28.738 -0.758 0.000 0.907 269 Q HN 0.509 nan 8.270 nan 0.000 0.439 270 I N 0.293 120.851 120.570 -0.021 0.000 2.138 270 I HA -0.182 3.988 4.170 0.000 0.000 0.225 270 I C 0.993 177.060 176.117 -0.084 0.000 1.057 270 I CA 1.124 62.413 61.300 -0.019 0.000 1.343 270 I CB -1.347 36.645 38.000 -0.013 0.000 1.118 270 I HN 0.071 nan 8.210 nan 0.000 0.395 271 Y N 1.596 121.895 120.300 -0.002 0.000 2.393 271 Y HA 0.186 4.736 4.550 0.000 0.000 0.338 271 Y C -1.573 174.284 175.900 -0.072 0.000 1.029 271 Y CA -1.930 56.165 58.100 -0.009 0.000 1.239 271 Y CB -0.263 38.217 38.460 0.034 0.000 1.170 271 Y HN 0.160 nan 8.280 nan 0.000 0.515 272 P HA -0.036 nan 4.420 nan 0.000 0.224 272 P C 1.310 178.616 177.300 0.009 0.000 1.157 272 P CA 0.899 63.974 63.100 -0.042 0.000 0.799 272 P CB 0.354 31.973 31.700 -0.136 0.000 0.809 273 G N 0.293 109.128 108.800 0.058 0.000 3.318 273 G HA2 0.056 4.016 3.960 0.000 0.000 0.230 273 G HA3 0.056 4.016 3.960 0.000 0.000 0.230 273 G C 0.092 174.990 174.900 -0.003 0.000 1.317 273 G CA 0.001 45.121 45.100 0.033 0.000 1.197 273 G HN 0.137 nan 8.290 nan 0.000 0.514 274 I N 0.991 121.552 120.570 -0.015 0.000 2.328 274 I HA 0.372 4.542 4.170 0.000 0.000 0.287 274 I C -0.263 175.825 176.117 -0.047 0.000 1.012 274 I CA -1.017 60.258 61.300 -0.042 0.000 1.195 274 I CB 1.204 39.176 38.000 -0.046 0.000 1.350 274 I HN -0.135 nan 8.210 nan 0.000 0.464 275 K N 4.744 125.113 120.400 -0.051 0.000 2.123 275 K HA 0.562 4.883 4.320 0.000 0.000 0.259 275 K C 0.643 177.206 176.600 -0.061 0.000 0.960 275 K CA -0.350 55.906 56.287 -0.052 0.000 0.872 275 K CB 3.070 35.542 32.500 -0.046 0.000 1.079 275 K HN 0.403 nan 8.250 nan 0.000 0.440 276 V N -0.130 119.748 119.914 -0.060 0.000 3.480 276 V HA 0.134 4.254 4.120 0.000 0.000 0.263 276 V C 1.961 178.017 176.094 -0.063 0.000 1.442 276 V CA -0.144 62.117 62.300 -0.065 0.000 1.053 276 V CB -0.060 31.727 31.823 -0.060 0.000 0.846 276 V HN 0.554 nan 8.190 nan 0.000 0.440 277 R N 1.223 121.690 120.500 -0.055 0.000 2.115 277 R HA -0.251 4.089 4.340 0.000 0.000 0.239 277 R C 2.372 178.639 176.300 -0.054 0.000 1.133 277 R CA 2.495 58.565 56.100 -0.050 0.000 0.935 277 R CB -0.649 29.625 30.300 -0.043 0.000 0.853 277 R HN 0.490 nan 8.270 nan 0.000 0.433 278 Q N -0.378 119.388 119.800 -0.056 0.000 2.443 278 Q HA -0.091 4.249 4.340 0.000 0.000 0.213 278 Q C 0.780 176.735 176.000 -0.076 0.000 0.982 278 Q CA 1.367 57.134 55.803 -0.060 0.000 0.894 278 Q CB 0.155 28.858 28.738 -0.058 0.000 0.947 278 Q HN 0.329 nan 8.270 nan 0.000 0.480 279 L N -1.903 119.269 121.223 -0.086 0.000 2.749 279 L HA 0.190 4.530 4.340 0.000 0.000 0.242 279 L C 1.749 178.560 176.870 -0.098 0.000 1.103 279 L CA 0.709 55.482 54.840 -0.112 0.000 0.906 279 L CB 0.217 42.193 42.059 -0.140 0.000 1.228 279 L HN 0.089 nan 8.230 nan 0.000 0.517 280 S N -0.935 114.721 115.700 -0.073 0.000 2.470 280 S HA 0.036 4.506 4.470 0.000 0.000 0.222 280 S C 2.210 176.782 174.600 -0.047 0.000 1.024 280 S CA 0.577 58.742 58.200 -0.058 0.000 0.931 280 S CB -0.326 62.845 63.200 -0.048 0.000 0.791 280 S HN 0.244 nan 8.310 nan 0.000 0.513 281 K N 2.695 123.066 120.400 -0.047 0.000 2.127 281 K HA 0.058 4.378 4.320 0.000 0.000 0.208 281 K C 2.008 178.587 176.600 -0.036 0.000 1.047 281 K CA 1.803 58.067 56.287 -0.038 0.000 0.927 281 K CB -1.831 30.646 32.500 -0.039 0.000 0.716 281 K HN 0.667 nan 8.250 nan 0.000 0.450 282 L N -0.703 120.493 121.223 -0.045 0.000 2.551 282 L HA 0.005 4.345 4.340 0.000 0.000 0.230 282 L C 0.153 177.006 176.870 -0.027 0.000 1.163 282 L CA 0.370 55.186 54.840 -0.040 0.000 0.826 282 L CB -0.550 41.474 42.059 -0.059 0.000 0.943 282 L HN 0.192 nan 8.230 nan 0.000 0.452 283 L N -0.616 120.591 121.223 -0.026 0.000 2.502 283 L HA 0.323 4.664 4.340 0.000 0.000 0.247 283 L C 0.940 177.801 176.870 -0.015 0.000 1.180 283 L CA 0.189 55.020 54.840 -0.015 0.000 0.956 283 L CB 0.993 43.044 42.059 -0.014 0.000 1.282 283 L HN -0.201 nan 8.230 nan 0.000 0.470 284 R N 0.780 121.272 120.500 -0.013 0.000 2.206 284 R HA 0.454 4.794 4.340 0.000 0.000 0.198 284 R C 0.724 177.018 176.300 -0.009 0.000 0.986 284 R CA 0.467 56.559 56.100 -0.013 0.000 1.029 284 R CB 0.678 30.970 30.300 -0.014 0.000 0.966 284 R HN 0.600 nan 8.270 nan 0.000 0.487 285 G N -1.594 107.202 108.800 -0.006 0.000 2.612 285 G HA2 0.219 4.179 3.960 0.000 0.000 0.298 285 G HA3 0.219 4.179 3.960 0.000 0.000 0.298 285 G C -1.075 173.825 174.900 -0.002 0.000 1.336 285 G CA -0.475 44.622 45.100 -0.004 0.000 0.953 285 G HN -0.007 nan 8.290 nan 0.000 0.482 286 T N 0.087 114.640 114.554 -0.001 0.000 2.611 286 T HA 0.091 4.441 4.350 0.000 0.000 0.232 286 T C 0.417 175.119 174.700 0.003 0.000 1.110 286 T CA 0.441 62.542 62.100 0.001 0.000 1.902 286 T CB -1.269 67.599 68.868 0.001 0.000 1.097 286 T HN 0.606 nan 8.240 nan 0.000 0.498 287 K N 2.997 123.399 120.400 0.005 0.000 2.259 287 K HA 0.762 5.082 4.320 0.000 0.000 0.249 287 K C -0.040 176.566 176.600 0.009 0.000 0.942 287 K CA -1.208 55.083 56.287 0.007 0.000 0.816 287 K CB 1.761 34.265 32.500 0.007 0.000 1.155 287 K HN 0.335 nan 8.250 nan 0.000 0.428 288 A N 3.427 126.253 122.820 0.009 0.000 2.567 288 A HA 0.026 4.346 4.320 0.000 0.000 0.240 288 A C 1.211 178.804 177.584 0.015 0.000 1.053 288 A CA -0.240 51.803 52.037 0.011 0.000 0.755 288 A CB -0.396 18.609 19.000 0.009 0.000 0.978 288 A HN 0.866 nan 8.150 nan 0.000 0.507 289 L N 2.638 123.870 121.223 0.016 0.000 1.990 289 L HA -0.256 4.084 4.340 0.000 0.000 0.213 289 L C 2.930 179.815 176.870 0.024 0.000 1.072 289 L CA 2.250 57.103 54.840 0.021 0.000 0.755 289 L CB -1.224 40.846 42.059 0.019 0.000 0.889 289 L HN 0.978 nan 8.230 nan 0.000 0.432 290 T N -2.350 112.215 114.554 0.018 0.000 3.003 290 T HA -0.253 4.097 4.350 0.000 0.000 0.270 290 T C 0.800 175.513 174.700 0.021 0.000 1.153 290 T CA 0.646 62.756 62.100 0.017 0.000 1.089 290 T CB -0.731 68.143 68.868 0.010 0.000 0.838 290 T HN 0.438 nan 8.240 nan 0.000 0.562 291 E N 1.743 121.958 120.200 0.024 0.000 2.220 291 E HA 0.250 4.600 4.350 0.000 0.000 0.272 291 E C -0.554 176.069 176.600 0.038 0.000 1.099 291 E CA -0.599 55.817 56.400 0.026 0.000 0.907 291 E CB 0.536 30.248 29.700 0.021 0.000 1.022 291 E HN 0.209 nan 8.360 nan 0.000 0.428 292 V N 6.954 126.892 119.914 0.039 0.000 2.459 292 V HA -0.084 4.036 4.120 0.000 0.000 0.255 292 V C 0.398 176.529 176.094 0.062 0.000 1.015 292 V CA 0.177 62.511 62.300 0.056 0.000 1.163 292 V CB -1.013 30.835 31.823 0.043 0.000 1.109 292 V HN 0.587 nan 8.190 nan 0.000 0.473 293 I N 7.785 128.402 120.570 0.078 0.000 2.441 293 I HA 0.346 4.516 4.170 0.000 0.000 0.287 293 I C -1.995 174.169 176.117 0.078 0.000 1.049 293 I CA -3.293 58.043 61.300 0.060 0.000 1.381 293 I CB 0.622 38.647 38.000 0.041 0.000 1.409 293 I HN 0.367 nan 8.210 nan 0.000 0.523 294 P HA 0.330 nan 4.420 nan 0.000 0.293 294 P C -0.259 177.054 177.300 0.022 0.000 1.300 294 P CA -0.606 62.529 63.100 0.057 0.000 0.792 294 P CB 0.792 32.515 31.700 0.038 0.000 0.925 295 L N 3.307 124.543 121.223 0.022 0.000 2.477 295 L HA 0.069 4.409 4.340 0.000 0.000 0.272 295 L C 0.643 177.486 176.870 -0.044 0.000 1.157 295 L CA 0.364 55.167 54.840 -0.062 0.000 0.889 295 L CB 0.114 42.100 42.059 -0.121 0.000 1.158 295 L HN 0.430 nan 8.230 nan 0.000 0.473 296 T N 2.595 117.113 114.554 -0.060 0.000 2.855 296 T HA 0.032 4.382 4.350 0.000 0.000 0.314 296 T C 1.282 175.955 174.700 -0.044 0.000 1.077 296 T CA 0.275 62.349 62.100 -0.044 0.000 1.095 296 T CB 1.106 69.945 68.868 -0.048 0.000 0.987 296 T HN 0.798 nan 8.240 nan 0.000 0.546 297 E N 0.126 120.307 120.200 -0.031 0.000 2.481 297 E HA 0.155 4.505 4.350 0.000 0.000 0.195 297 E C 1.848 178.428 176.600 -0.034 0.000 1.047 297 E CA 0.985 57.369 56.400 -0.027 0.000 0.867 297 E CB -0.957 28.733 29.700 -0.016 0.000 0.858 297 E HN 0.848 nan 8.360 nan 0.000 0.513 298 E N -0.357 119.820 120.200 -0.040 0.000 2.307 298 E HA 0.561 4.911 4.350 0.000 0.000 0.195 298 E C 2.208 178.774 176.600 -0.057 0.000 0.975 298 E CA 1.009 57.384 56.400 -0.042 0.000 0.878 298 E CB -0.226 29.452 29.700 -0.037 0.000 0.845 298 E HN 0.686 nan 8.360 nan 0.000 0.488 299 A N 0.885 123.662 122.820 -0.071 0.000 1.849 299 A HA 0.092 4.412 4.320 0.000 0.000 0.214 299 A C 2.057 179.571 177.584 -0.117 0.000 1.269 299 A CA 1.428 53.404 52.037 -0.103 0.000 0.605 299 A CB -0.530 18.395 19.000 -0.125 0.000 0.937 299 A HN 0.407 nan 8.150 nan 0.000 0.461 300 E N -0.339 119.790 120.200 -0.119 0.000 2.476 300 E HA -0.215 4.135 4.350 0.000 0.000 0.206 300 E C 1.494 178.049 176.600 -0.074 0.000 1.079 300 E CA 1.048 57.383 56.400 -0.108 0.000 0.891 300 E CB -0.417 29.247 29.700 -0.061 0.000 0.821 300 E HN 0.522 nan 8.360 nan 0.000 0.572 301 L N 0.211 121.393 121.223 -0.069 0.000 2.044 301 L HA -0.093 4.247 4.340 0.000 0.000 0.205 301 L C 1.757 178.590 176.870 -0.060 0.000 1.075 301 L CA 1.813 56.621 54.840 -0.053 0.000 0.747 301 L CB -0.201 41.830 42.059 -0.047 0.000 0.903 301 L HN -0.001 nan 8.230 nan 0.000 0.435 302 E N -0.342 119.812 120.200 -0.076 0.000 2.190 302 E HA -0.050 4.300 4.350 0.000 0.000 0.191 302 E C 2.096 178.638 176.600 -0.096 0.000 0.978 302 E CA 0.932 57.284 56.400 -0.079 0.000 0.839 302 E CB -0.505 29.148 29.700 -0.080 0.000 0.787 302 E HN 0.452 nan 8.360 nan 0.000 0.473 303 L N 1.388 122.536 121.223 -0.124 0.000 1.971 303 L HA -0.155 4.185 4.340 0.000 0.000 0.215 303 L C 2.057 178.872 176.870 -0.092 0.000 1.072 303 L CA 2.505 57.259 54.840 -0.144 0.000 0.758 303 L CB -0.786 41.143 42.059 -0.216 0.000 0.889 303 L HN 0.058 nan 8.230 nan 0.000 0.433 304 A N -1.699 121.081 122.820 -0.066 0.000 2.209 304 A HA -0.084 4.237 4.320 0.000 0.000 0.212 304 A C 2.136 179.692 177.584 -0.047 0.000 1.158 304 A CA 1.169 53.182 52.037 -0.039 0.000 0.742 304 A CB -0.515 18.473 19.000 -0.020 0.000 0.790 304 A HN 0.575 nan 8.150 nan 0.000 0.472 305 E N 0.701 120.866 120.200 -0.058 0.000 2.038 305 E HA -0.067 4.283 4.350 0.000 0.000 0.190 305 E C 1.564 178.122 176.600 -0.070 0.000 0.967 305 E CA 0.632 56.999 56.400 -0.055 0.000 0.816 305 E CB -0.362 29.308 29.700 -0.051 0.000 0.784 305 E HN 0.469 nan 8.360 nan 0.000 0.456 306 N N 1.673 120.322 118.700 -0.085 0.000 2.094 306 N HA -0.219 4.521 4.740 0.000 0.000 0.191 306 N C 1.920 177.346 175.510 -0.140 0.000 1.023 306 N CA 1.771 54.755 53.050 -0.109 0.000 0.857 306 N CB -0.514 37.905 38.487 -0.114 0.000 1.013 306 N HN 0.310 nan 8.380 nan 0.000 0.426 307 R N 1.012 121.439 120.500 -0.122 0.000 2.103 307 R HA -0.071 4.269 4.340 0.000 0.000 0.242 307 R C 1.744 177.971 176.300 -0.122 0.000 1.142 307 R CA 1.410 57.433 56.100 -0.129 0.000 0.960 307 R CB -0.569 29.679 30.300 -0.088 0.000 0.858 307 R HN 0.125 nan 8.270 nan 0.000 0.439 308 E N 0.927 121.075 120.200 -0.087 0.000 2.209 308 E HA -0.153 4.198 4.350 0.000 0.000 0.196 308 E C 1.793 178.345 176.600 -0.080 0.000 0.993 308 E CA 1.123 57.484 56.400 -0.065 0.000 0.819 308 E CB 0.087 29.761 29.700 -0.043 0.000 0.745 308 E HN 0.453 nan 8.360 nan 0.000 0.477 309 I N 0.456 120.953 120.570 -0.122 0.000 2.761 309 I HA -0.143 4.027 4.170 0.000 0.000 0.261 309 I C 1.626 177.553 176.117 -0.317 0.000 1.198 309 I CA 0.552 61.760 61.300 -0.154 0.000 1.482 309 I CB -0.831 37.073 38.000 -0.160 0.000 1.100 309 I HN 0.025 nan 8.210 nan 0.000 0.445 310 L N 1.743 122.750 121.223 -0.361 0.000 2.934 310 L HA 0.174 4.514 4.340 0.000 0.000 0.233 310 L C 0.799 177.577 176.870 -0.154 0.000 1.358 310 L CA 0.268 54.840 54.840 -0.447 0.000 1.233 310 L CB -0.492 41.329 42.059 -0.396 0.000 1.594 310 L HN 0.205 nan 8.230 nan 0.000 0.439 311 K N -0.909 119.466 120.400 -0.042 0.000 2.614 311 K HA 0.186 4.506 4.320 0.000 0.000 0.198 311 K C 0.038 176.695 176.600 0.095 0.000 1.338 311 K CA -0.156 56.153 56.287 0.036 0.000 1.066 311 K CB 1.338 33.839 32.500 0.002 0.000 1.119 311 K HN 0.129 nan 8.250 nan 0.000 0.609 312 E N 1.234 121.526 120.200 0.155 0.000 2.390 312 E HA 0.370 4.720 4.350 0.000 0.000 0.249 312 E C -2.511 174.212 176.600 0.206 0.000 0.981 312 E CA -1.862 54.636 56.400 0.163 0.000 0.860 312 E CB 0.703 30.485 29.700 0.136 0.000 1.278 312 E HN -0.049 nan 8.360 nan 0.000 0.416 313 P HA 0.162 nan 4.420 nan 0.000 0.282 313 P C 0.066 177.435 177.300 0.115 0.000 1.274 313 P CA -0.233 62.942 63.100 0.125 0.000 0.770 313 P CB 0.504 32.261 31.700 0.096 0.000 0.867 314 V N 3.214 123.174 119.914 0.076 0.000 3.552 314 V HA -0.185 3.935 4.120 0.000 0.000 0.296 314 V C 1.838 177.981 176.094 0.082 0.000 1.193 314 V CA 0.283 62.589 62.300 0.011 0.000 1.314 314 V CB -0.705 31.084 31.823 -0.058 0.000 1.053 314 V HN 0.678 nan 8.190 nan 0.000 0.507 315 H N 2.327 121.385 119.070 -0.020 0.000 5.492 315 H HA -0.013 4.543 4.556 0.000 0.000 0.137 315 H C 1.503 176.846 175.328 0.026 0.000 0.560 315 H CA 0.828 56.883 56.048 0.012 0.000 1.280 315 H CB -1.014 28.749 29.762 0.003 0.000 1.408 315 H HN 1.037 nan 8.280 nan 0.000 1.015 316 G N 1.590 110.398 108.800 0.013 0.000 2.298 316 G HA2 -0.265 3.695 3.960 0.000 0.000 0.287 316 G HA3 -0.265 3.695 3.960 0.000 0.000 0.287 316 G C 0.230 175.188 174.900 0.096 0.000 1.075 316 G CA 0.275 45.385 45.100 0.016 0.000 0.960 316 G HN 0.380 nan 8.290 nan 0.000 0.502 317 V N 1.316 121.315 119.914 0.142 0.000 2.446 317 V HA 0.433 4.553 4.120 0.000 0.000 0.276 317 V C 0.652 176.916 176.094 0.284 0.000 1.030 317 V CA 0.227 62.654 62.300 0.212 0.000 1.033 317 V CB -0.205 31.709 31.823 0.151 0.000 0.993 317 V HN 0.535 nan 8.190 nan 0.000 0.477 318 Y N 4.411 124.751 120.300 0.067 0.000 2.446 318 Y HA 0.730 5.280 4.550 0.000 0.000 0.338 318 Y C -0.760 175.198 175.900 0.097 0.000 1.055 318 Y CA -1.747 56.400 58.100 0.079 0.000 1.101 318 Y CB 1.237 39.719 38.460 0.037 0.000 1.221 318 Y HN 0.560 nan 8.280 nan 0.000 0.460 319 Y N 3.088 123.325 120.300 -0.105 0.000 2.327 319 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 319 Y C -1.260 174.436 175.900 -0.341 0.000 1.035 319 Y CA -1.448 56.492 58.100 -0.266 0.000 1.165 319 Y CB 1.374 39.777 38.460 -0.095 0.000 1.181 319 Y HN 0.840 nan 8.280 nan 0.000 0.494 320 D N 8.717 128.563 120.400 -0.923 0.000 2.441 320 D HA 0.345 4.985 4.640 0.000 0.000 0.231 320 D C -1.975 173.738 176.300 -0.979 0.000 1.073 320 D CA -2.386 51.102 54.000 -0.854 0.000 0.850 320 D CB 1.505 41.945 40.800 -0.601 0.000 1.062 320 D HN 0.388 nan 8.370 nan 0.000 0.524 321 P HA -0.070 nan 4.420 nan 0.000 0.234 321 P C 0.242 177.422 177.300 -0.200 0.000 1.167 321 P CA 0.464 63.218 63.100 -0.576 0.000 0.763 321 P CB 0.365 31.862 31.700 -0.338 0.000 0.835 322 S N -1.143 114.420 115.700 -0.228 0.000 2.556 322 S HA 0.159 4.629 4.470 0.000 0.000 0.216 322 S C 0.635 175.168 174.600 -0.112 0.000 0.970 322 S CA -0.026 58.097 58.200 -0.129 0.000 0.912 322 S CB 0.091 63.221 63.200 -0.117 0.000 0.790 322 S HN 0.254 nan 8.310 nan 0.000 0.504 323 K N 1.291 121.611 120.400 -0.133 0.000 2.340 323 K HA 0.437 4.757 4.320 0.000 0.000 0.244 323 K C -1.122 175.432 176.600 -0.075 0.000 0.973 323 K CA -0.879 55.344 56.287 -0.105 0.000 0.828 323 K CB 1.048 33.467 32.500 -0.136 0.000 1.226 323 K HN -0.081 nan 8.250 nan 0.000 0.437 324 D N 0.429 120.786 120.400 -0.072 0.000 2.312 324 D HA 0.158 4.798 4.640 0.000 0.000 0.244 324 D C -0.766 175.446 176.300 -0.147 0.000 1.328 324 D CA 0.192 54.145 54.000 -0.078 0.000 0.965 324 D CB 0.324 41.077 40.800 -0.080 0.000 1.140 324 D HN 0.017 nan 8.370 nan 0.000 0.523 325 L N 0.050 121.154 121.223 -0.199 0.000 2.431 325 L HA 0.519 4.859 4.340 0.000 0.000 0.266 325 L C -1.151 175.461 176.870 -0.430 0.000 0.978 325 L CA -0.320 54.313 54.840 -0.345 0.000 0.822 325 L CB 1.628 43.474 42.059 -0.354 0.000 1.310 325 L HN 0.328 nan 8.230 nan 0.000 0.409 326 I N 2.490 122.668 120.570 -0.654 0.000 2.689 326 I HA 0.862 5.032 4.170 0.000 0.000 0.299 326 I C -0.524 175.028 176.117 -0.942 0.000 1.059 326 I CA -0.857 59.971 61.300 -0.787 0.000 1.055 326 I CB 2.183 39.638 38.000 -0.908 0.000 1.243 326 I HN 0.669 nan 8.210 nan 0.000 0.425 327 A N 4.485 126.812 122.820 -0.820 0.000 2.455 327 A HA 0.705 5.025 4.320 0.000 0.000 0.300 327 A C -1.066 176.232 177.584 -0.476 0.000 1.040 327 A CA -0.573 51.019 52.037 -0.741 0.000 0.697 327 A CB 1.535 19.876 19.000 -1.098 0.000 1.265 327 A HN 0.739 nan 8.150 nan 0.000 0.407 328 E N 0.958 121.012 120.200 -0.244 0.000 2.244 328 E HA 0.697 5.047 4.350 0.000 0.000 0.266 328 E C -1.321 175.261 176.600 -0.030 0.000 0.914 328 E CA -0.639 55.703 56.400 -0.096 0.000 0.794 328 E CB 2.486 32.178 29.700 -0.013 0.000 1.210 328 E HN 0.567 nan 8.360 nan 0.000 0.414 329 I N 2.376 122.976 120.570 0.050 0.000 2.534 329 I HA 0.109 4.279 4.170 0.000 0.000 0.288 329 I C -0.947 175.275 176.117 0.175 0.000 1.077 329 I CA -0.797 60.597 61.300 0.157 0.000 1.051 329 I CB 1.758 39.888 38.000 0.215 0.000 1.234 329 I HN 0.264 nan 8.210 nan 0.000 0.425 330 Q N 6.344 126.246 119.800 0.170 0.000 2.341 330 Q HA 0.283 4.623 4.340 0.000 0.000 0.268 330 Q C -0.593 175.428 176.000 0.035 0.000 1.013 330 Q CA -0.844 55.024 55.803 0.108 0.000 0.798 330 Q CB 2.153 30.941 28.738 0.084 0.000 1.253 330 Q HN 0.517 nan 8.270 nan 0.000 0.457 331 K N 3.041 123.397 120.400 -0.074 0.000 2.250 331 K HA -0.077 4.243 4.320 0.000 0.000 0.277 331 K C 0.286 176.617 176.600 -0.449 0.000 1.091 331 K CA 0.235 56.183 56.287 -0.564 0.000 1.046 331 K CB 0.449 32.620 32.500 -0.548 0.000 0.982 331 K HN 0.454 nan 8.250 nan 0.000 0.429 332 Q N 2.559 122.094 119.800 -0.443 0.000 1.813 332 Q HA 0.160 4.500 4.340 0.000 0.000 0.261 332 Q C 0.319 176.139 176.000 -0.301 0.000 0.975 332 Q CA 1.823 57.455 55.803 -0.285 0.000 0.881 332 Q CB 0.043 28.659 28.738 -0.202 0.000 0.924 332 Q HN 0.826 nan 8.270 nan 0.000 0.425 333 G N -1.331 107.288 108.800 -0.303 0.000 2.733 333 G HA2 0.369 4.329 3.960 0.000 0.000 0.297 333 G HA3 0.369 4.329 3.960 0.000 0.000 0.297 333 G C -1.637 173.159 174.900 -0.172 0.000 1.452 333 G CA -0.793 44.172 45.100 -0.225 0.000 0.940 333 G HN 0.145 nan 8.290 nan 0.000 0.547 334 Q N -0.217 119.507 119.800 -0.127 0.000 2.423 334 Q HA -0.222 4.118 4.340 0.000 0.000 0.368 334 Q C 1.524 177.508 176.000 -0.028 0.000 1.371 334 Q CA 2.015 57.782 55.803 -0.060 0.000 1.106 334 Q CB -1.281 27.430 28.738 -0.046 0.000 1.263 334 Q HN 2.574 nan 8.270 nan 0.000 0.325 335 G N 0.519 109.331 108.800 0.020 0.000 2.245 335 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 335 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 335 G C 0.185 175.206 174.900 0.202 0.000 0.985 335 G CA 0.668 45.877 45.100 0.181 0.000 0.625 335 G HN 0.480 nan 8.290 nan 0.000 0.536 336 Q N -0.977 118.783 119.800 -0.067 0.000 2.230 336 Q HA 0.599 4.940 4.340 0.000 0.000 0.248 336 Q C -0.709 175.124 176.000 -0.277 0.000 0.915 336 Q CA -0.364 55.427 55.803 -0.020 0.000 0.900 336 Q CB 0.984 29.686 28.738 -0.059 0.000 1.229 336 Q HN 0.402 nan 8.270 nan 0.000 0.439 337 W N 0.029 121.412 121.300 0.138 0.000 3.167 337 W HA 0.446 5.106 4.660 0.000 0.000 0.324 337 W C -0.659 175.939 176.519 0.131 0.000 1.230 337 W CA -0.562 56.881 57.345 0.163 0.000 1.184 337 W CB 1.505 31.118 29.460 0.255 0.000 1.414 337 W HN 0.573 nan 8.180 nan 0.000 0.551 338 T N -0.760 113.963 114.554 0.282 0.000 2.896 338 T HA 0.838 5.188 4.350 0.000 0.000 0.297 338 T C -1.335 173.416 174.700 0.084 0.000 1.108 338 T CA -0.747 61.400 62.100 0.078 0.000 1.004 338 T CB 2.173 71.053 68.868 0.020 0.000 1.159 338 T HN 0.610 nan 8.240 nan 0.000 0.499 339 Y N -0.762 119.502 120.300 -0.060 0.000 2.644 339 Y HA 0.869 5.419 4.550 0.000 0.000 0.338 339 Y C -1.563 174.140 175.900 -0.329 0.000 1.119 339 Y CA -1.476 56.522 58.100 -0.171 0.000 1.060 339 Y CB 1.307 39.704 38.460 -0.104 0.000 1.294 339 Y HN 0.712 nan 8.280 nan 0.000 0.472 340 Q N 1.339 121.099 119.800 -0.066 0.000 2.320 340 Q HA 0.643 4.983 4.340 0.000 0.000 0.272 340 Q C -1.725 174.207 176.000 -0.114 0.000 1.023 340 Q CA -0.504 55.192 55.803 -0.177 0.000 0.855 340 Q CB 3.188 31.636 28.738 -0.483 0.000 1.367 340 Q HN 0.759 nan 8.270 nan 0.000 0.406 341 I N 3.379 123.880 120.570 -0.116 0.000 2.382 341 I HA 0.558 4.728 4.170 0.000 0.000 0.286 341 I C -1.157 174.790 176.117 -0.282 0.000 1.002 341 I CA -1.011 60.089 61.300 -0.332 0.000 1.135 341 I CB 0.648 38.425 38.000 -0.372 0.000 1.288 341 I HN 0.668 nan 8.210 nan 0.000 0.448 342 Y N 3.245 123.341 120.300 -0.339 0.000 2.615 342 Y HA 0.513 5.063 4.550 0.000 0.000 0.341 342 Y C 0.044 175.772 175.900 -0.286 0.000 1.089 342 Y CA -0.932 56.995 58.100 -0.288 0.000 1.049 342 Y CB 1.190 39.525 38.460 -0.208 0.000 1.296 342 Y HN 0.397 nan 8.280 nan 0.000 0.470 343 Q N -0.255 119.524 119.800 -0.034 0.000 2.431 343 Q HA 0.230 4.570 4.340 0.000 0.000 0.244 343 Q C -0.532 175.498 176.000 0.050 0.000 0.880 343 Q CA 0.338 56.087 55.803 -0.090 0.000 0.954 343 Q CB 0.910 29.558 28.738 -0.149 0.000 1.105 343 Q HN 0.616 nan 8.270 nan 0.000 0.558 344 E N 0.891 121.155 120.200 0.105 0.000 2.256 344 E HA 0.370 4.720 4.350 0.000 0.000 0.267 344 E C -2.615 173.940 176.600 -0.074 0.000 0.892 344 E CA -2.478 53.951 56.400 0.048 0.000 0.775 344 E CB 1.585 31.304 29.700 0.032 0.000 1.207 344 E HN -0.115 nan 8.360 nan 0.000 0.420 345 P HA 0.049 nan 4.420 nan 0.000 0.263 345 P C -0.511 176.464 177.300 -0.541 0.000 1.195 345 P CA 0.140 62.819 63.100 -0.701 0.000 0.762 345 P CB -0.033 31.315 31.700 -0.587 0.000 0.799 346 F N 0.877 120.667 119.950 -0.268 0.000 2.914 346 F HA -0.227 4.300 4.527 0.000 0.000 0.304 346 F C 0.563 176.328 175.800 -0.058 0.000 0.712 346 F CA 0.902 58.845 58.000 -0.095 0.000 1.211 346 F CB -2.332 36.635 39.000 -0.056 0.000 1.515 346 F HN 0.341 nan 8.300 nan 0.000 0.350 347 K N 1.364 121.768 120.400 0.005 0.000 2.877 347 K HA 0.259 4.579 4.320 0.000 0.000 0.176 347 K C -0.001 176.633 176.600 0.058 0.000 1.075 347 K CA -0.312 56.010 56.287 0.058 0.000 0.939 347 K CB 0.289 32.837 32.500 0.080 0.000 1.237 347 K HN 0.220 nan 8.250 nan 0.000 0.607 348 N N 1.903 120.644 118.700 0.068 0.000 2.503 348 N HA 0.085 4.825 4.740 0.000 0.000 0.267 348 N C 0.491 176.035 175.510 0.056 0.000 1.214 348 N CA -0.101 52.999 53.050 0.083 0.000 0.959 348 N CB 1.372 39.906 38.487 0.079 0.000 1.142 348 N HN 0.143 nan 8.380 nan 0.000 0.455 349 L N -0.804 120.421 121.223 0.003 0.000 2.515 349 L HA 0.268 4.608 4.340 0.000 0.000 0.223 349 L C 0.813 177.771 176.870 0.147 0.000 1.079 349 L CA 0.485 55.349 54.840 0.040 0.000 0.857 349 L CB -0.030 41.943 42.059 -0.143 0.000 1.050 349 L HN 0.581 nan 8.230 nan 0.000 0.476 350 K N 0.142 120.606 120.400 0.107 0.000 2.551 350 K HA 0.541 4.861 4.320 0.000 0.000 0.269 350 K C -1.571 175.075 176.600 0.078 0.000 0.949 350 K CA -0.435 55.950 56.287 0.163 0.000 0.849 350 K CB 2.236 34.923 32.500 0.312 0.000 1.411 350 K HN -0.083 nan 8.250 nan 0.000 0.432 351 T N -0.113 114.465 114.554 0.041 0.000 3.071 351 T HA 0.725 5.075 4.350 0.000 0.000 0.311 351 T C -0.352 174.222 174.700 -0.210 0.000 1.042 351 T CA -0.750 61.277 62.100 -0.121 0.000 1.028 351 T CB 1.650 70.484 68.868 -0.056 0.000 1.068 351 T HN 0.764 nan 8.240 nan 0.000 0.451 352 G N 1.339 109.770 108.800 -0.616 0.000 2.634 352 G HA2 0.773 4.733 3.960 0.000 0.000 0.309 352 G HA3 0.773 4.733 3.960 0.000 0.000 0.309 352 G C -2.060 172.383 174.900 -0.763 0.000 1.299 352 G CA -1.206 43.523 45.100 -0.619 0.000 0.798 352 G HN 0.924 nan 8.290 nan 0.000 0.490 353 K N -0.524 119.631 120.400 -0.408 0.000 2.652 353 K HA 0.409 4.729 4.320 0.000 0.000 0.249 353 K C -1.830 174.820 176.600 0.085 0.000 0.986 353 K CA -0.877 55.321 56.287 -0.149 0.000 0.867 353 K CB 1.928 34.408 32.500 -0.034 0.000 1.201 353 K HN 0.603 nan 8.250 nan 0.000 0.450 354 Y N 3.817 124.213 120.300 0.160 0.000 2.537 354 Y HA 0.250 4.800 4.550 0.000 0.000 0.339 354 Y C 1.017 177.041 175.900 0.207 0.000 1.066 354 Y CA 0.423 58.658 58.100 0.225 0.000 1.357 354 Y CB 0.909 39.532 38.460 0.272 0.000 1.175 354 Y HN 0.869 nan 8.280 nan 0.000 0.525 355 A N 6.656 129.283 122.820 -0.322 0.000 1.823 355 A HA 0.129 4.449 4.320 0.000 0.000 0.214 355 A C 0.642 177.996 177.584 -0.383 0.000 1.227 355 A CA 1.461 53.343 52.037 -0.259 0.000 0.616 355 A CB -0.255 18.645 19.000 -0.165 0.000 0.874 355 A HN 0.846 nan 8.150 nan 0.000 0.455 356 R N -2.349 117.837 120.500 -0.523 0.000 3.321 356 R HA 0.233 4.573 4.340 0.000 0.000 0.271 356 R C -2.010 174.204 176.300 -0.144 0.000 0.994 356 R CA -0.532 55.389 56.100 -0.298 0.000 0.920 356 R CB 0.124 30.408 30.300 -0.026 0.000 1.271 356 R HN 0.424 nan 8.270 nan 0.000 0.531 357 M N 4.463 124.071 119.600 0.013 0.000 2.080 357 M HA 0.219 4.699 4.480 0.000 0.000 0.350 357 M C 1.396 177.719 176.300 0.039 0.000 1.173 357 M CA -0.187 55.144 55.300 0.052 0.000 1.052 357 M CB 1.366 34.039 32.600 0.122 0.000 1.577 357 M HN 0.702 nan 8.290 nan 0.000 0.455 358 R N 2.558 123.062 120.500 0.006 0.000 2.204 358 R HA -0.144 4.196 4.340 0.000 0.000 0.253 358 R C 1.057 177.342 176.300 -0.025 0.000 1.172 358 R CA 1.762 57.853 56.100 -0.014 0.000 0.994 358 R CB -0.020 30.260 30.300 -0.034 0.000 0.874 358 R HN 0.895 nan 8.270 nan 0.000 0.462 359 G N -1.005 107.800 108.800 0.008 0.000 3.782 359 G HA2 0.315 4.275 3.960 0.000 0.000 0.288 359 G HA3 0.315 4.275 3.960 0.000 0.000 0.288 359 G C 0.514 175.537 174.900 0.204 0.000 1.300 359 G CA 0.188 45.296 45.100 0.013 0.000 1.261 359 G HN 0.320 nan 8.290 nan 0.000 0.591 360 A N 0.142 123.039 122.820 0.128 0.000 2.259 360 A HA 0.284 4.604 4.320 0.000 0.000 0.208 360 A C 1.266 178.960 177.584 0.182 0.000 1.201 360 A CA 0.050 52.176 52.037 0.148 0.000 0.824 360 A CB -0.470 18.601 19.000 0.117 0.000 0.838 360 A HN 0.567 nan 8.150 nan 0.000 0.485 361 H N -0.387 118.666 119.070 -0.029 0.000 2.806 361 H HA -0.202 4.354 4.556 0.000 0.000 0.303 361 H C 0.996 176.302 175.328 -0.037 0.000 1.089 361 H CA 1.980 58.006 56.048 -0.036 0.000 1.165 361 H CB -2.686 27.045 29.762 -0.051 0.000 1.350 361 H HN 1.026 nan 8.280 nan 0.000 0.373 362 T N -3.720 110.875 114.554 0.068 0.000 3.970 362 T HA -0.340 4.010 4.350 0.000 0.000 0.361 362 T C -0.132 174.592 174.700 0.040 0.000 0.758 362 T CA 1.024 63.156 62.100 0.053 0.000 1.940 362 T CB -1.909 66.975 68.868 0.026 0.000 1.821 362 T HN 0.916 nan 8.240 nan 0.000 0.818 363 N N -0.398 118.317 118.700 0.024 0.000 2.483 363 N HA 0.521 5.261 4.740 0.000 0.000 0.267 363 N C 0.531 176.040 175.510 -0.001 0.000 0.998 363 N CA -0.638 52.377 53.050 -0.057 0.000 0.918 363 N CB 1.319 39.677 38.487 -0.216 0.000 1.215 363 N HN 0.234 nan 8.380 nan 0.000 0.500 364 D N 1.796 122.254 120.400 0.097 0.000 2.117 364 D HA -0.146 4.494 4.640 0.000 0.000 0.198 364 D C 1.790 178.138 176.300 0.080 0.000 0.982 364 D CA 0.987 55.153 54.000 0.277 0.000 0.828 364 D CB 0.228 41.251 40.800 0.371 0.000 0.967 364 D HN 0.274 nan 8.370 nan 0.000 0.464 365 V N 0.844 120.773 119.914 0.025 0.000 2.231 365 V HA -0.336 3.784 4.120 0.000 0.000 0.248 365 V C 2.309 178.337 176.094 -0.110 0.000 1.054 365 V CA 1.893 64.223 62.300 0.051 0.000 1.015 365 V CB -0.577 31.277 31.823 0.052 0.000 0.638 365 V HN 0.143 nan 8.190 nan 0.000 0.444 366 K N -0.143 119.978 120.400 -0.466 0.000 1.987 366 K HA -0.283 4.037 4.320 0.000 0.000 0.216 366 K C 2.344 178.766 176.600 -0.297 0.000 1.051 366 K CA 2.253 58.134 56.287 -0.676 0.000 0.942 366 K CB -0.294 31.676 32.500 -0.883 0.000 0.722 366 K HN 0.603 nan 8.250 nan 0.000 0.444 367 Q N 0.227 119.875 119.800 -0.253 0.000 2.135 367 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 367 Q C 2.197 177.779 176.000 -0.698 0.000 0.981 367 Q CA 1.484 57.093 55.803 -0.323 0.000 0.856 367 Q CB -0.302 28.339 28.738 -0.162 0.000 0.902 367 Q HN 0.287 nan 8.270 nan 0.000 0.425 368 L N 1.348 122.135 121.223 -0.726 0.000 1.976 368 L HA -0.202 4.138 4.340 0.000 0.000 0.209 368 L C 2.643 179.373 176.870 -0.233 0.000 1.071 368 L CA 2.714 57.152 54.840 -0.670 0.000 0.746 368 L CB -1.315 40.569 42.059 -0.291 0.000 0.890 368 L HN 0.411 nan 8.230 nan 0.000 0.432 369 T N -2.721 111.904 114.554 0.118 0.000 2.665 369 T HA -0.282 4.069 4.350 0.000 0.000 0.268 369 T C 1.698 176.405 174.700 0.013 0.000 1.035 369 T CA 1.836 64.133 62.100 0.329 0.000 1.151 369 T CB -0.828 68.280 68.868 0.399 0.000 0.862 369 T HN 0.589 nan 8.240 nan 0.000 0.438 370 E N 1.395 121.499 120.200 -0.161 0.000 2.118 370 E HA -0.068 4.282 4.350 0.000 0.000 0.195 370 E C 2.664 178.960 176.600 -0.506 0.000 0.992 370 E CA 1.086 57.318 56.400 -0.280 0.000 0.804 370 E CB -0.418 29.145 29.700 -0.230 0.000 0.741 370 E HN 0.765 nan 8.360 nan 0.000 0.458 371 A N 1.001 123.391 122.820 -0.717 0.000 1.898 371 A HA -0.133 4.187 4.320 0.000 0.000 0.216 371 A C 2.538 179.937 177.584 -0.308 0.000 1.181 371 A CA 1.180 52.749 52.037 -0.779 0.000 0.620 371 A CB -0.658 17.953 19.000 -0.648 0.000 0.819 371 A HN 0.108 nan 8.150 nan 0.000 0.442 372 V N 0.387 120.192 119.914 -0.181 0.000 2.231 372 V HA -0.390 3.730 4.120 0.000 0.000 0.248 372 V C 2.632 178.674 176.094 -0.086 0.000 1.054 372 V CA 2.365 64.572 62.300 -0.155 0.000 1.015 372 V CB -1.367 30.351 31.823 -0.175 0.000 0.638 372 V HN 0.642 nan 8.190 nan 0.000 0.444 373 Q N 0.093 119.857 119.800 -0.060 0.000 1.998 373 Q HA -0.340 4.000 4.340 0.000 0.000 0.209 373 Q C 2.366 178.425 176.000 0.098 0.000 1.002 373 Q CA 2.217 58.058 55.803 0.064 0.000 0.858 373 Q CB -0.420 28.190 28.738 -0.213 0.000 0.932 373 Q HN 0.502 nan 8.270 nan 0.000 0.416 374 K N 0.997 121.372 120.400 -0.041 0.000 2.034 374 K HA -0.180 4.140 4.320 0.000 0.000 0.214 374 K C 1.893 178.442 176.600 -0.085 0.000 1.051 374 K CA 1.622 57.899 56.287 -0.016 0.000 0.931 374 K CB -0.408 32.065 32.500 -0.046 0.000 0.715 374 K HN 0.219 nan 8.250 nan 0.000 0.446 375 I N 0.043 120.507 120.570 -0.176 0.000 2.286 375 I HA -0.289 3.881 4.170 0.000 0.000 0.248 375 I C 1.931 177.952 176.117 -0.160 0.000 1.115 375 I CA 1.624 62.720 61.300 -0.339 0.000 1.392 375 I CB -0.685 37.090 38.000 -0.374 0.000 1.065 375 I HN 0.241 nan 8.210 nan 0.000 0.418 376 T N -0.019 114.536 114.554 0.002 0.000 2.708 376 T HA -0.168 4.182 4.350 0.000 0.000 0.266 376 T C 1.956 176.580 174.700 -0.127 0.000 1.037 376 T CA 2.015 64.059 62.100 -0.093 0.000 1.146 376 T CB -0.486 68.171 68.868 -0.351 0.000 0.865 376 T HN 0.338 nan 8.240 nan 0.000 0.435 377 T N 1.995 116.588 114.554 0.064 0.000 2.635 377 T HA -0.164 4.186 4.350 0.000 0.000 0.267 377 T C 1.955 176.632 174.700 -0.039 0.000 1.040 377 T CA 1.644 63.829 62.100 0.142 0.000 1.156 377 T CB -0.427 68.593 68.868 0.255 0.000 0.863 377 T HN 0.529 nan 8.240 nan 0.000 0.430 378 E N 0.556 120.655 120.200 -0.168 0.000 2.130 378 E HA -0.140 4.210 4.350 0.000 0.000 0.196 378 E C 2.579 178.977 176.600 -0.337 0.000 0.998 378 E CA 1.391 57.543 56.400 -0.413 0.000 0.806 378 E CB -0.136 29.066 29.700 -0.830 0.000 0.738 378 E HN 0.343 nan 8.360 nan 0.000 0.459 379 S N 0.649 116.217 115.700 -0.220 0.000 2.351 379 S HA -0.194 4.276 4.470 0.000 0.000 0.220 379 S C 2.019 176.513 174.600 -0.176 0.000 1.035 379 S CA 1.128 59.288 58.200 -0.067 0.000 1.031 379 S CB -0.296 62.888 63.200 -0.028 0.000 0.928 379 S HN 0.228 nan 8.310 nan 0.000 0.433 380 I N 1.397 121.813 120.570 -0.258 0.000 2.151 380 I HA -0.197 3.974 4.170 0.000 0.000 0.243 380 I C 2.206 178.207 176.117 -0.193 0.000 1.080 380 I CA 1.065 62.183 61.300 -0.303 0.000 1.339 380 I CB -0.653 37.107 38.000 -0.399 0.000 1.039 380 I HN 0.166 nan 8.210 nan 0.000 0.409 381 V N 1.089 120.836 119.914 -0.277 0.000 2.261 381 V HA -0.265 3.855 4.120 0.000 0.000 0.246 381 V C 2.257 178.255 176.094 -0.159 0.000 1.047 381 V CA 1.933 64.093 62.300 -0.232 0.000 1.015 381 V CB -0.506 31.264 31.823 -0.088 0.000 0.642 381 V HN 0.319 nan 8.190 nan 0.000 0.446 382 I N -1.579 118.744 120.570 -0.412 0.000 2.193 382 I HA -0.166 4.004 4.170 0.000 0.000 0.240 382 I C 2.236 177.672 176.117 -1.135 0.000 1.084 382 I CA 1.734 62.538 61.300 -0.827 0.000 1.365 382 I CB -0.263 36.857 38.000 -1.467 0.000 1.064 382 I HN 0.388 nan 8.210 nan 0.000 0.410 383 W N 0.095 121.074 121.300 -0.535 0.000 2.865 383 W HA 0.385 5.045 4.660 0.000 0.000 0.300 383 W C 1.124 177.220 176.519 -0.705 0.000 1.096 383 W CA 0.542 57.417 57.345 -0.784 0.000 1.524 383 W CB -0.318 28.567 29.460 -0.959 0.000 0.991 383 W HN 0.247 nan 8.180 nan 0.000 0.571 384 G N 3.035 111.689 108.800 -0.243 0.000 2.324 384 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 384 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 384 G C -0.190 174.787 174.900 0.128 0.000 1.079 384 G CA 0.855 46.019 45.100 0.107 0.000 1.026 384 G HN 0.372 nan 8.290 nan 0.000 0.506 385 K N -1.225 119.149 120.400 -0.044 0.000 2.598 385 K HA 0.645 4.965 4.320 0.000 0.000 0.271 385 K C -0.597 175.931 176.600 -0.121 0.000 0.947 385 K CA -0.625 55.672 56.287 0.017 0.000 0.854 385 K CB 0.784 33.366 32.500 0.137 0.000 1.401 385 K HN 0.094 nan 8.250 nan 0.000 0.415 386 T N 4.258 118.759 114.554 -0.088 0.000 2.889 386 T HA 0.478 4.828 4.350 0.000 0.000 0.291 386 T C -2.470 172.188 174.700 -0.070 0.000 0.995 386 T CA -1.214 60.810 62.100 -0.128 0.000 1.092 386 T CB 1.124 69.924 68.868 -0.113 0.000 0.954 386 T HN 0.518 nan 8.240 nan 0.000 0.506 387 P HA 0.361 nan 4.420 nan 0.000 0.287 387 P C -1.023 176.240 177.300 -0.062 0.000 1.270 387 P CA -0.860 62.124 63.100 -0.193 0.000 0.844 387 P CB 1.198 32.641 31.700 -0.429 0.000 1.068 388 K N 2.143 122.456 120.400 -0.145 0.000 2.276 388 K HA 0.315 4.635 4.320 0.000 0.000 0.283 388 K C -0.862 175.674 176.600 -0.107 0.000 1.044 388 K CA -0.335 55.930 56.287 -0.036 0.000 0.944 388 K CB 0.077 32.522 32.500 -0.092 0.000 1.012 388 K HN 0.215 nan 8.250 nan 0.000 0.472 389 F N 2.705 122.576 119.950 -0.130 0.000 2.397 389 F HA 0.327 4.854 4.527 0.000 0.000 0.331 389 F C 0.403 176.094 175.800 -0.182 0.000 1.090 389 F CA -0.502 57.406 58.000 -0.154 0.000 1.065 389 F CB 1.494 40.419 39.000 -0.125 0.000 1.184 389 F HN 0.313 nan 8.300 nan 0.000 0.499 390 K N 4.181 124.544 120.400 -0.062 0.000 2.484 390 K HA 0.377 4.697 4.320 0.000 0.000 0.226 390 K C -1.110 175.437 176.600 -0.088 0.000 1.031 390 K CA -0.279 55.955 56.287 -0.088 0.000 1.026 390 K CB 0.650 33.115 32.500 -0.058 0.000 1.412 390 K HN 0.463 nan 8.250 nan 0.000 0.492 391 L N 4.380 125.475 121.223 -0.213 0.000 2.410 391 L HA 0.177 4.517 4.340 0.000 0.000 0.273 391 L C -1.724 175.096 176.870 -0.084 0.000 1.144 391 L CA -1.694 52.995 54.840 -0.252 0.000 0.863 391 L CB 0.139 41.791 42.059 -0.679 0.000 1.140 391 L HN 0.243 nan 8.230 nan 0.000 0.463 392 P HA 0.275 nan 4.420 nan 0.000 0.238 392 P C -0.495 176.875 177.300 0.117 0.000 1.794 392 P CA 0.307 63.461 63.100 0.090 0.000 1.088 392 P CB 0.629 32.415 31.700 0.144 0.000 1.923 393 I N -0.214 120.427 120.570 0.119 0.000 2.890 393 I HA 0.150 4.320 4.170 0.000 0.000 0.301 393 I C -1.524 174.656 176.117 0.105 0.000 1.579 393 I CA -0.825 60.555 61.300 0.132 0.000 0.959 393 I CB 2.257 40.350 38.000 0.155 0.000 1.368 393 I HN -0.199 nan 8.210 nan 0.000 0.536 394 Q N 4.696 124.508 119.800 0.020 0.000 2.293 394 Q HA 0.105 4.445 4.340 0.000 0.000 0.263 394 Q C 0.685 176.410 176.000 -0.458 0.000 1.002 394 Q CA 0.203 55.931 55.803 -0.125 0.000 0.910 394 Q CB 1.471 30.180 28.738 -0.048 0.000 1.185 394 Q HN 0.631 nan 8.270 nan 0.000 0.401 395 K N 3.649 123.405 120.400 -1.072 0.000 2.044 395 K HA -0.286 4.035 4.320 0.000 0.000 0.224 395 K C 0.833 177.059 176.600 -0.623 0.000 1.056 395 K CA 2.157 57.369 56.287 -1.791 0.000 0.962 395 K CB 0.094 31.957 32.500 -1.061 0.000 0.730 395 K HN 0.612 nan 8.250 nan 0.000 0.453 396 E N -0.564 119.443 120.200 -0.322 0.000 2.396 396 E HA -0.136 4.214 4.350 0.000 0.000 0.200 396 E C 1.543 178.093 176.600 -0.083 0.000 1.023 396 E CA 1.342 57.650 56.400 -0.153 0.000 0.857 396 E CB 0.064 29.706 29.700 -0.096 0.000 0.775 396 E HN 0.517 nan 8.360 nan 0.000 0.525 397 T N -0.204 114.332 114.554 -0.031 0.000 3.004 397 T HA -0.076 4.274 4.350 0.000 0.000 0.243 397 T C 1.232 176.073 174.700 0.235 0.000 1.020 397 T CA 0.100 62.277 62.100 0.128 0.000 1.145 397 T CB -0.191 68.785 68.868 0.180 0.000 0.876 397 T HN 0.413 nan 8.240 nan 0.000 0.449 398 W N 2.796 124.085 121.300 -0.019 0.000 2.333 398 W HA -0.117 4.543 4.660 0.000 0.000 0.316 398 W C 1.418 177.985 176.519 0.080 0.000 1.215 398 W CA 1.285 58.661 57.345 0.052 0.000 1.278 398 W CB -0.275 29.168 29.460 -0.028 0.000 1.154 398 W HN 0.348 nan 8.180 nan 0.000 0.486 399 E N -0.244 120.019 120.200 0.105 0.000 2.393 399 E HA -0.178 4.172 4.350 0.000 0.000 0.201 399 E C 1.844 178.288 176.600 -0.260 0.000 1.025 399 E CA 1.638 58.028 56.400 -0.015 0.000 0.856 399 E CB -0.153 29.534 29.700 -0.023 0.000 0.771 399 E HN 0.253 nan 8.360 nan 0.000 0.526 400 T N -0.980 113.361 114.554 -0.354 0.000 3.054 400 T HA -0.030 4.320 4.350 0.000 0.000 0.259 400 T C 0.592 174.695 174.700 -0.996 0.000 1.092 400 T CA 0.636 62.272 62.100 -0.774 0.000 1.121 400 T CB 0.005 68.262 68.868 -1.019 0.000 0.912 400 T HN 0.376 nan 8.240 nan 0.000 0.489 401 W N -0.513 120.621 121.300 -0.275 0.000 2.121 401 W HA 0.356 5.016 4.660 0.000 0.000 0.275 401 W C 1.621 177.841 176.519 -0.497 0.000 0.903 401 W CA -1.672 55.464 57.345 -0.348 0.000 1.253 401 W CB -0.740 28.659 29.460 -0.101 0.000 1.016 401 W HN 0.204 nan 8.180 nan 0.000 0.537 402 W N 2.583 123.565 121.300 -0.530 0.000 2.313 402 W HA -0.261 4.399 4.660 0.000 0.000 0.293 402 W C 1.224 177.520 176.519 -0.372 0.000 1.216 402 W CA 2.528 59.400 57.345 -0.788 0.000 1.223 402 W CB -1.807 26.506 29.460 -1.913 0.000 1.138 402 W HN -0.086 nan 8.180 nan 0.000 0.535 403 T N 0.372 114.033 114.554 -1.488 0.000 2.564 403 T HA -0.270 4.080 4.350 0.000 0.000 0.259 403 T C 1.543 175.918 174.700 -0.542 0.000 1.087 403 T CA 1.614 62.956 62.100 -1.264 0.000 1.184 403 T CB -1.104 67.022 68.868 -1.236 0.000 0.864 403 T HN 0.008 nan 8.240 nan 0.000 0.403 404 E N 1.220 121.087 120.200 -0.555 0.000 2.368 404 E HA -0.223 4.127 4.350 0.000 0.000 0.222 404 E C 1.697 177.894 176.600 -0.672 0.000 1.099 404 E CA 1.867 57.903 56.400 -0.607 0.000 0.885 404 E CB -0.421 28.783 29.700 -0.825 0.000 0.754 404 E HN 0.812 nan 8.360 nan 0.000 0.466 405 Y N -2.551 117.741 120.300 -0.012 0.000 2.445 405 Y HA 0.142 4.692 4.550 0.000 0.000 0.247 405 Y C 0.959 176.907 175.900 0.080 0.000 1.129 405 Y CA -0.930 57.176 58.100 0.011 0.000 1.251 405 Y CB -0.077 38.380 38.460 -0.005 0.000 1.176 405 Y HN 0.046 nan 8.280 nan 0.000 0.522 406 W N 2.669 123.975 121.300 0.009 0.000 2.210 406 W HA 0.265 4.925 4.660 0.000 0.000 0.330 406 W C -0.437 176.121 176.519 0.064 0.000 1.334 406 W CA 0.440 57.852 57.345 0.113 0.000 1.227 406 W CB 0.957 30.527 29.460 0.182 0.000 1.178 406 W HN 0.023 nan 8.180 nan 0.000 0.560 407 Q N 4.246 123.820 119.800 -0.377 0.000 2.632 407 Q HA 0.419 4.759 4.340 0.000 0.000 0.352 407 Q C -0.986 174.738 176.000 -0.459 0.000 0.821 407 Q CA -0.060 55.578 55.803 -0.274 0.000 1.060 407 Q CB 0.668 29.274 28.738 -0.220 0.000 1.429 407 Q HN 0.402 nan 8.270 nan 0.000 0.391 408 A N -1.066 121.473 122.820 -0.468 0.000 2.587 408 A HA 0.571 4.892 4.320 0.000 0.000 0.293 408 A C 0.751 178.231 177.584 -0.173 0.000 1.087 408 A CA -0.019 51.680 52.037 -0.563 0.000 0.692 408 A CB 0.977 19.210 19.000 -1.278 0.000 1.291 408 A HN 0.274 nan 8.150 nan 0.000 0.407 409 T N -1.214 113.113 114.554 -0.378 0.000 2.985 409 T HA 0.046 4.396 4.350 0.000 0.000 0.266 409 T C 0.669 175.414 174.700 0.074 0.000 1.076 409 T CA 1.080 63.101 62.100 -0.132 0.000 1.135 409 T CB -0.417 68.362 68.868 -0.150 0.000 0.890 409 T HN 0.750 nan 8.240 nan 0.000 0.480 410 W N 0.036 121.538 121.300 0.336 0.000 2.492 410 W HA 0.750 5.410 4.660 0.000 0.000 0.373 410 W C -0.795 176.012 176.519 0.480 0.000 1.323 410 W CA -1.645 55.898 57.345 0.330 0.000 1.406 410 W CB 0.639 30.293 29.460 0.323 0.000 1.398 410 W HN -0.075 nan 8.180 nan 0.000 0.671 411 I N 2.331 123.390 120.570 0.815 0.000 2.610 411 I HA 0.177 4.347 4.170 0.000 0.000 0.289 411 I C -2.158 174.063 176.117 0.173 0.000 1.163 411 I CA -2.043 59.531 61.300 0.457 0.000 1.044 411 I CB 2.737 40.789 38.000 0.086 0.000 1.251 411 I HN 0.027 nan 8.210 nan 0.000 0.424 412 P HA 0.312 nan 4.420 nan 0.000 0.279 412 P C -0.985 176.164 177.300 -0.252 0.000 1.276 412 P CA -0.460 62.605 63.100 -0.058 0.000 0.801 412 P CB 1.132 32.800 31.700 -0.053 0.000 1.127 413 E N -0.128 119.988 120.200 -0.139 0.000 2.197 413 E HA 0.386 4.736 4.350 0.000 0.000 0.281 413 E C -1.012 175.551 176.600 -0.062 0.000 0.995 413 E CA -0.392 55.861 56.400 -0.246 0.000 0.808 413 E CB 0.604 30.227 29.700 -0.128 0.000 1.093 413 E HN 0.385 nan 8.360 nan 0.000 0.394 414 W N 2.416 123.601 121.300 -0.191 0.000 3.047 414 W HA 0.532 5.192 4.660 0.000 0.000 0.341 414 W C -1.229 175.011 176.519 -0.466 0.000 1.225 414 W CA -1.031 56.124 57.345 -0.316 0.000 1.150 414 W CB 0.294 29.466 29.460 -0.480 0.000 1.470 414 W HN 0.443 nan 8.180 nan 0.000 0.578 415 E N 0.297 120.355 120.200 -0.237 0.000 2.433 415 E HA 0.686 5.036 4.350 0.000 0.000 0.278 415 E C -1.794 174.321 176.600 -0.808 0.000 0.976 415 E CA -1.004 55.112 56.400 -0.472 0.000 0.793 415 E CB 2.267 31.874 29.700 -0.155 0.000 1.311 415 E HN 0.260 nan 8.360 nan 0.000 0.460 416 F N 0.482 120.414 119.950 -0.030 0.000 2.458 416 F HA 0.587 5.114 4.527 0.000 0.000 0.330 416 F C 0.002 175.789 175.800 -0.022 0.000 1.082 416 F CA -0.929 57.026 58.000 -0.075 0.000 0.995 416 F CB 2.134 41.090 39.000 -0.074 0.000 1.170 416 F HN 0.414 nan 8.300 nan 0.000 0.478 417 V N -0.267 119.728 119.914 0.136 0.000 2.808 417 V HA 0.515 4.635 4.120 0.000 0.000 0.308 417 V C -1.307 174.846 176.094 0.099 0.000 1.099 417 V CA -0.895 61.465 62.300 0.100 0.000 0.920 417 V CB 1.701 33.562 31.823 0.064 0.000 1.014 417 V HN 0.902 nan 8.190 nan 0.000 0.425 418 N N 2.296 121.051 118.700 0.091 0.000 2.816 418 N HA 0.442 5.182 4.740 0.000 0.000 0.236 418 N C -0.672 174.884 175.510 0.077 0.000 1.076 418 N CA -0.069 53.028 53.050 0.079 0.000 0.902 418 N CB 0.834 39.363 38.487 0.070 0.000 1.149 418 N HN 1.002 nan 8.380 nan 0.000 0.506 419 T N 2.902 117.504 114.554 0.080 0.000 2.912 419 T HA 0.414 4.764 4.350 0.000 0.000 0.326 419 T C -2.392 172.353 174.700 0.074 0.000 1.080 419 T CA -1.503 60.650 62.100 0.088 0.000 1.000 419 T CB 0.652 69.585 68.868 0.108 0.000 1.008 419 T HN 0.280 nan 8.240 nan 0.000 0.473 420 P HA 0.253 nan 4.420 nan 0.000 0.272 420 P C -2.531 174.784 177.300 0.026 0.000 1.248 420 P CA -1.214 61.911 63.100 0.042 0.000 0.799 420 P CB -0.262 31.464 31.700 0.042 0.000 0.997 421 P HA -0.015 nan 4.420 nan 0.000 0.245 421 P C 0.810 178.077 177.300 -0.056 0.000 1.347 421 P CA 0.561 63.637 63.100 -0.040 0.000 1.314 421 P CB -0.540 31.134 31.700 -0.044 0.000 1.679 422 L N 1.357 122.519 121.223 -0.102 0.000 1.997 422 L HA -0.139 4.201 4.340 0.000 0.000 0.216 422 L C 0.964 177.691 176.870 -0.238 0.000 1.074 422 L CA 1.530 56.270 54.840 -0.167 0.000 0.763 422 L CB -0.328 41.431 42.059 -0.499 0.000 0.890 422 L HN 0.091 nan 8.230 nan 0.000 0.434 423 V N -1.505 118.181 119.914 -0.379 0.000 2.915 423 V HA 0.088 4.208 4.120 0.000 0.000 0.282 423 V C 0.151 176.082 176.094 -0.272 0.000 1.445 423 V CA -0.951 61.188 62.300 -0.267 0.000 0.953 423 V CB 1.950 33.582 31.823 -0.319 0.000 1.140 423 V HN -0.063 nan 8.190 nan 0.000 0.440 424 K N 1.696 122.002 120.400 -0.157 0.000 2.521 424 K HA -0.155 4.165 4.320 0.000 0.000 0.198 424 K C 1.675 178.182 176.600 -0.154 0.000 1.046 424 K CA 1.271 57.458 56.287 -0.166 0.000 0.931 424 K CB -0.887 31.507 32.500 -0.177 0.000 0.764 424 K HN 0.648 nan 8.250 nan 0.000 0.487 425 L N -0.232 120.857 121.223 -0.223 0.000 2.167 425 L HA -0.241 4.099 4.340 0.000 0.000 0.241 425 L C 0.647 177.298 176.870 -0.365 0.000 1.123 425 L CA 1.982 56.599 54.840 -0.371 0.000 0.849 425 L CB -0.494 41.075 42.059 -0.817 0.000 0.947 425 L HN 0.374 nan 8.230 nan 0.000 0.449 426 W N -0.401 120.853 121.300 -0.078 0.000 1.539 426 W HA 0.121 4.781 4.660 0.000 0.000 0.502 426 W C -0.071 176.446 176.519 -0.003 0.000 0.689 426 W CA -1.056 56.281 57.345 -0.014 0.000 2.088 426 W CB -0.920 28.510 29.460 -0.050 0.000 1.686 426 W HN 0.064 nan 8.180 nan 0.000 0.211 427 Y N 2.390 122.745 120.300 0.092 0.000 3.001 427 Y HA -0.267 4.283 4.550 0.000 0.000 0.374 427 Y C 0.731 176.649 175.900 0.031 0.000 1.222 427 Y CA 1.044 59.163 58.100 0.032 0.000 1.605 427 Y CB 0.171 38.645 38.460 0.024 0.000 1.091 427 Y HN 0.321 nan 8.280 nan 0.000 0.570 428 Q N 5.366 124.634 119.800 -0.886 0.000 2.325 428 Q HA 0.668 5.008 4.340 0.000 0.000 0.270 428 Q C -1.869 173.736 176.000 -0.658 0.000 1.020 428 Q CA -0.848 54.634 55.803 -0.534 0.000 0.785 428 Q CB 1.110 29.629 28.738 -0.365 0.000 1.259 428 Q HN 0.729 nan 8.270 nan 0.000 0.452 429 L N 0.000 121.073 121.223 -0.251 0.000 2.949 429 L HA 0.000 4.340 4.340 0.000 0.000 0.249 429 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 429 L CB 0.000 42.175 42.059 0.193 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502