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 1hqu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL 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 PLVKLWYQLE 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 0.000 177.321 177.300 0.036 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 I N 1.910 122.501 120.570 0.035 0.000 2.322 2 I HA 0.172 4.342 4.170 0.000 0.000 0.292 2 I C 1.018 177.166 176.117 0.051 0.000 1.060 2 I CA -0.192 61.134 61.300 0.043 0.000 1.309 2 I CB 0.850 38.872 38.000 0.037 0.000 1.415 2 I HN 0.375 nan 8.210 nan 0.000 0.492 3 S N 7.671 123.410 115.700 0.065 0.000 2.505 3 S HA 0.270 4.740 4.470 0.000 0.000 0.276 3 S C -1.225 173.416 174.600 0.068 0.000 1.274 3 S CA -1.069 57.173 58.200 0.070 0.000 1.053 3 S CB 0.678 63.931 63.200 0.088 0.000 0.919 3 S HN 0.549 nan 8.310 nan 0.000 0.490 4 P HA 0.222 nan 4.420 nan 0.000 0.256 4 P C -0.138 177.197 177.300 0.059 0.000 1.335 4 P CA -0.175 62.958 63.100 0.055 0.000 0.808 4 P CB -0.148 31.579 31.700 0.045 0.000 1.305 5 I N 0.478 121.089 120.570 0.069 0.000 2.634 5 I HA 0.056 4.226 4.170 0.000 0.000 0.284 5 I C 1.156 177.317 176.117 0.074 0.000 1.124 5 I CA -0.280 61.062 61.300 0.071 0.000 1.417 5 I CB 0.406 38.456 38.000 0.084 0.000 1.396 5 I HN -0.035 nan 8.210 nan 0.000 0.571 6 E N 4.334 124.573 120.200 0.065 0.000 2.354 6 E HA 0.136 4.486 4.350 0.000 0.000 0.269 6 E C -0.414 176.233 176.600 0.078 0.000 1.036 6 E CA -0.439 56.000 56.400 0.066 0.000 0.876 6 E CB 0.887 30.620 29.700 0.054 0.000 1.009 6 E HN 0.684 nan 8.360 nan 0.000 0.416 7 T N -0.373 114.232 114.554 0.086 0.000 2.944 7 T HA 0.455 4.805 4.350 0.000 0.000 0.284 7 T C -0.177 174.581 174.700 0.096 0.000 1.010 7 T CA -0.975 61.186 62.100 0.101 0.000 1.025 7 T CB 1.398 70.336 68.868 0.117 0.000 1.079 7 T HN 0.150 nan 8.240 nan 0.000 0.516 8 V N 3.458 123.438 119.914 0.110 0.000 2.383 8 V HA 0.381 4.501 4.120 0.000 0.000 0.275 8 V C -1.962 174.220 176.094 0.146 0.000 1.036 8 V CA -2.026 60.347 62.300 0.121 0.000 0.889 8 V CB 0.677 32.584 31.823 0.140 0.000 0.985 8 V HN 0.844 nan 8.190 nan 0.000 0.459 9 P HA 0.079 nan 4.420 nan 0.000 0.265 9 P C -0.579 176.856 177.300 0.223 0.000 1.222 9 P CA 0.172 63.361 63.100 0.149 0.000 0.767 9 P CB 0.782 32.558 31.700 0.127 0.000 0.801 10 V N 5.492 125.436 119.914 0.049 0.000 2.318 10 V HA 0.276 4.396 4.120 0.000 0.000 0.271 10 V C 0.504 176.523 176.094 -0.124 0.000 1.030 10 V CA -0.220 61.949 62.300 -0.218 0.000 0.844 10 V CB 0.759 31.929 31.823 -1.087 0.000 1.015 10 V HN 0.402 nan 8.190 nan 0.000 0.460 11 K N 4.668 125.188 120.400 0.201 0.000 2.345 11 K HA 0.623 4.943 4.320 0.000 0.000 0.255 11 K C -0.616 176.128 176.600 0.239 0.000 0.934 11 K CA -0.665 55.727 56.287 0.175 0.000 0.801 11 K CB 2.427 35.045 32.500 0.197 0.000 1.137 11 K HN 0.454 nan 8.250 nan 0.000 0.424 12 L N 0.186 121.455 121.223 0.075 0.000 2.600 12 L HA 0.485 4.825 4.340 0.000 0.000 0.221 12 L C 0.699 177.588 176.870 0.031 0.000 1.197 12 L CA -0.517 54.353 54.840 0.051 0.000 0.838 12 L CB -0.361 41.640 42.059 -0.098 0.000 1.474 12 L HN 0.443 nan 8.230 nan 0.000 0.514 13 K N 1.914 122.218 120.400 -0.160 0.000 2.383 13 K HA 0.230 4.551 4.320 0.000 0.000 0.286 13 K C -2.271 174.219 176.600 -0.182 0.000 1.051 13 K CA -1.452 54.618 56.287 -0.362 0.000 0.974 13 K CB 0.318 32.261 32.500 -0.929 0.000 0.968 13 K HN 0.510 nan 8.250 nan 0.000 0.475 14 P HA 0.003 nan 4.420 nan 0.000 0.268 14 P C 0.324 177.592 177.300 -0.052 0.000 1.208 14 P CA 0.558 63.637 63.100 -0.035 0.000 0.777 14 P CB 0.520 32.227 31.700 0.012 0.000 0.875 15 G N 0.564 109.349 108.800 -0.026 0.000 2.136 15 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 15 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 15 G C -0.006 174.873 174.900 -0.036 0.000 0.989 15 G CA 0.057 45.144 45.100 -0.021 0.000 0.682 15 G HN 0.529 nan 8.290 nan 0.000 0.522 16 M N 0.832 120.400 119.600 -0.053 0.000 2.150 16 M HA 0.267 4.747 4.480 0.000 0.000 0.255 16 M C -0.989 175.267 176.300 -0.073 0.000 0.963 16 M CA -0.691 54.571 55.300 -0.064 0.000 1.033 16 M CB 1.601 34.138 32.600 -0.105 0.000 2.007 16 M HN 0.157 nan 8.290 nan 0.000 0.462 17 D N 1.666 122.052 120.400 -0.024 0.000 2.354 17 D HA 0.482 5.122 4.640 0.000 0.000 0.247 17 D C 0.571 176.835 176.300 -0.060 0.000 1.138 17 D CA 0.429 54.427 54.000 -0.003 0.000 0.958 17 D CB 1.318 42.195 40.800 0.128 0.000 1.144 17 D HN 0.639 nan 8.370 nan 0.000 0.458 18 G N 0.843 109.546 108.800 -0.161 0.000 2.647 18 G HA2 0.167 4.127 3.960 0.000 0.000 0.234 18 G HA3 0.167 4.127 3.960 0.000 0.000 0.234 18 G C -2.132 172.796 174.900 0.047 0.000 1.252 18 G CA -0.829 44.118 45.100 -0.255 0.000 0.846 18 G HN 0.494 nan 8.290 nan 0.000 0.589 19 P HA 0.177 nan 4.420 nan 0.000 0.271 19 P C -0.811 176.584 177.300 0.159 0.000 1.233 19 P CA 0.180 63.333 63.100 0.089 0.000 0.764 19 P CB 0.790 32.522 31.700 0.053 0.000 0.825 20 K N 3.008 123.478 120.400 0.116 0.000 2.562 20 K HA 0.383 4.703 4.320 0.000 0.000 0.206 20 K C -0.653 175.953 176.600 0.010 0.000 1.033 20 K CA -0.670 55.661 56.287 0.074 0.000 1.029 20 K CB 1.232 33.774 32.500 0.070 0.000 1.393 20 K HN 0.250 nan 8.250 nan 0.000 0.539 21 V N 2.780 122.682 119.914 -0.021 0.000 2.581 21 V HA 0.268 4.388 4.120 0.000 0.000 0.303 21 V C 0.028 176.028 176.094 -0.157 0.000 1.041 21 V CA -1.239 61.014 62.300 -0.079 0.000 0.907 21 V CB 1.573 33.354 31.823 -0.070 0.000 0.994 21 V HN 0.446 nan 8.190 nan 0.000 0.442 22 K N 2.894 123.148 120.400 -0.243 0.000 2.379 22 K HA 0.225 4.545 4.320 0.000 0.000 0.284 22 K C -0.163 176.126 176.600 -0.519 0.000 1.044 22 K CA -0.316 55.767 56.287 -0.341 0.000 0.974 22 K CB 0.601 32.875 32.500 -0.377 0.000 0.962 22 K HN 0.715 nan 8.250 nan 0.000 0.474 23 Q N 3.003 122.590 119.800 -0.354 0.000 2.323 23 Q HA 0.078 4.418 4.340 0.000 0.000 0.257 23 Q C -1.121 174.743 176.000 -0.227 0.000 1.022 23 Q CA -0.013 55.602 55.803 -0.314 0.000 0.919 23 Q CB 0.275 28.902 28.738 -0.185 0.000 1.220 23 Q HN 0.438 nan 8.270 nan 0.000 0.427 24 W N 6.483 127.787 121.300 0.007 0.000 2.223 24 W HA 0.159 4.819 4.660 0.000 0.000 0.334 24 W C -1.570 174.931 176.519 -0.031 0.000 1.334 24 W CA -1.777 55.600 57.345 0.053 0.000 1.246 24 W CB 0.332 29.919 29.460 0.213 0.000 1.184 24 W HN 0.554 nan 8.180 nan 0.000 0.563 25 P HA 0.091 nan 4.420 nan 0.000 0.267 25 P C -0.742 176.577 177.300 0.031 0.000 1.205 25 P CA 0.438 63.592 63.100 0.090 0.000 0.765 25 P CB 0.835 32.580 31.700 0.074 0.000 0.828 26 L N 1.988 123.190 121.223 -0.036 0.000 2.313 26 L HA 0.454 4.794 4.340 0.000 0.000 0.268 26 L C 1.103 177.898 176.870 -0.126 0.000 1.010 26 L CA -0.892 53.894 54.840 -0.089 0.000 0.814 26 L CB 1.183 43.174 42.059 -0.114 0.000 1.304 26 L HN 0.237 nan 8.230 nan 0.000 0.441 27 T N -0.439 114.016 114.554 -0.166 0.000 2.856 27 T HA -0.032 4.318 4.350 0.000 0.000 0.306 27 T C 1.038 175.637 174.700 -0.168 0.000 1.062 27 T CA -0.126 61.873 62.100 -0.169 0.000 1.083 27 T CB 1.208 69.962 68.868 -0.189 0.000 0.984 27 T HN 0.738 nan 8.240 nan 0.000 0.542 28 E N 1.462 121.579 120.200 -0.138 0.000 2.021 28 E HA -0.256 4.094 4.350 0.000 0.000 0.200 28 E C 2.064 178.562 176.600 -0.170 0.000 1.015 28 E CA 2.056 58.379 56.400 -0.129 0.000 0.824 28 E CB -0.073 29.572 29.700 -0.092 0.000 0.762 28 E HN 0.852 nan 8.360 nan 0.000 0.454 29 E N 0.803 120.897 120.200 -0.177 0.000 2.086 29 E HA -0.289 4.061 4.350 0.000 0.000 0.200 29 E C 2.073 178.405 176.600 -0.446 0.000 1.012 29 E CA 1.560 57.819 56.400 -0.236 0.000 0.812 29 E CB -0.363 29.243 29.700 -0.156 0.000 0.743 29 E HN 0.200 nan 8.360 nan 0.000 0.453 30 K N 0.421 120.518 120.400 -0.506 0.000 2.103 30 K HA -0.128 4.192 4.320 0.000 0.000 0.207 30 K C 2.264 178.612 176.600 -0.419 0.000 1.048 30 K CA 1.656 57.563 56.287 -0.634 0.000 0.930 30 K CB -0.240 31.984 32.500 -0.459 0.000 0.716 30 K HN 0.297 nan 8.250 nan 0.000 0.444 31 I N 1.201 121.604 120.570 -0.277 0.000 2.233 31 I HA -0.236 3.934 4.170 0.000 0.000 0.243 31 I C 2.218 178.234 176.117 -0.167 0.000 1.093 31 I CA 1.184 62.372 61.300 -0.186 0.000 1.380 31 I CB -0.207 37.711 38.000 -0.138 0.000 1.067 31 I HN 0.057 nan 8.210 nan 0.000 0.413 32 K N 1.216 121.510 120.400 -0.176 0.000 2.032 32 K HA -0.187 4.133 4.320 0.000 0.000 0.209 32 K C 2.322 178.834 176.600 -0.146 0.000 1.048 32 K CA 1.665 57.872 56.287 -0.133 0.000 0.927 32 K CB -0.411 32.018 32.500 -0.118 0.000 0.712 32 K HN 0.326 nan 8.250 nan 0.000 0.441 33 A N 1.835 124.497 122.820 -0.263 0.000 1.892 33 A HA -0.178 4.143 4.320 0.000 0.000 0.218 33 A C 2.178 179.683 177.584 -0.131 0.000 1.188 33 A CA 1.451 53.328 52.037 -0.268 0.000 0.631 33 A CB -0.768 17.785 19.000 -0.746 0.000 0.822 33 A HN 0.176 nan 8.150 nan 0.000 0.447 34 L N -0.374 120.764 121.223 -0.142 0.000 2.083 34 L HA -0.165 4.175 4.340 0.000 0.000 0.209 34 L C 2.541 179.413 176.870 0.004 0.000 1.083 34 L CA 1.246 56.062 54.840 -0.041 0.000 0.752 34 L CB -0.849 41.191 42.059 -0.031 0.000 0.899 34 L HN 0.281 nan 8.230 nan 0.000 0.433 35 V N -0.149 119.755 119.914 -0.015 0.000 2.295 35 V HA -0.275 3.845 4.120 0.000 0.000 0.246 35 V C 2.365 178.467 176.094 0.013 0.000 1.049 35 V CA 1.751 64.061 62.300 0.018 0.000 1.024 35 V CB -0.616 31.202 31.823 -0.008 0.000 0.648 35 V HN 0.438 nan 8.190 nan 0.000 0.447 36 E N 0.139 120.334 120.200 -0.008 0.000 2.035 36 E HA -0.265 4.085 4.350 0.000 0.000 0.204 36 E C 2.182 178.782 176.600 -0.001 0.000 1.025 36 E CA 2.151 58.552 56.400 0.001 0.000 0.835 36 E CB -0.356 29.351 29.700 0.011 0.000 0.764 36 E HN 0.544 nan 8.360 nan 0.000 0.457 37 I N 0.837 121.411 120.570 0.006 0.000 2.087 37 I HA -0.415 3.755 4.170 0.000 0.000 0.240 37 I C 2.699 178.779 176.117 -0.062 0.000 1.054 37 I CA 1.259 62.554 61.300 -0.007 0.000 1.311 37 I CB -0.455 37.557 38.000 0.019 0.000 1.024 37 I HN 0.301 nan 8.210 nan 0.000 0.402 38 C N 0.264 119.526 119.300 -0.064 0.000 2.425 38 C HA -0.146 4.314 4.460 0.000 0.000 0.277 38 C C 2.998 177.880 174.990 -0.180 0.000 1.280 38 C CA 1.594 60.501 59.018 -0.186 0.000 1.744 38 C CB -1.296 26.355 27.740 -0.148 0.000 1.989 38 C HN 0.572 nan 8.230 nan 0.000 0.491 39 T N 0.347 114.874 114.554 -0.045 0.000 2.788 39 T HA -0.182 4.168 4.350 0.000 0.000 0.268 39 T C 1.675 176.344 174.700 -0.052 0.000 1.044 39 T CA 1.706 63.798 62.100 -0.014 0.000 1.139 39 T CB -0.230 68.646 68.868 0.014 0.000 0.867 39 T HN 0.540 nan 8.240 nan 0.000 0.454 40 E N 1.260 121.422 120.200 -0.063 0.000 2.047 40 E HA 0.041 4.391 4.350 0.000 0.000 0.191 40 E C 2.111 178.643 176.600 -0.113 0.000 0.987 40 E CA 1.034 57.394 56.400 -0.067 0.000 0.799 40 E CB -0.377 29.294 29.700 -0.049 0.000 0.752 40 E HN 0.436 nan 8.360 nan 0.000 0.449 41 M N 0.156 119.653 119.600 -0.171 0.000 2.279 41 M HA -0.144 4.336 4.480 0.000 0.000 0.264 41 M C 2.195 178.345 176.300 -0.249 0.000 1.062 41 M CA 1.375 56.523 55.300 -0.254 0.000 1.099 41 M CB -0.140 32.248 32.600 -0.353 0.000 1.394 41 M HN 0.181 nan 8.290 nan 0.000 0.426 42 E N 0.699 120.766 120.200 -0.221 0.000 2.107 42 E HA -0.171 4.179 4.350 0.000 0.000 0.191 42 E C 1.782 178.330 176.600 -0.087 0.000 0.982 42 E CA 1.019 57.322 56.400 -0.162 0.000 0.809 42 E CB 0.223 29.874 29.700 -0.081 0.000 0.756 42 E HN 0.446 nan 8.360 nan 0.000 0.459 43 K N 0.510 120.867 120.400 -0.071 0.000 2.025 43 K HA -0.146 4.174 4.320 0.000 0.000 0.207 43 K C 1.951 178.520 176.600 -0.051 0.000 1.049 43 K CA 1.398 57.657 56.287 -0.045 0.000 0.933 43 K CB -0.038 32.440 32.500 -0.037 0.000 0.714 43 K HN 0.047 nan 8.250 nan 0.000 0.438 44 E N -0.597 119.558 120.200 -0.076 0.000 2.510 44 E HA -0.105 4.245 4.350 0.000 0.000 0.202 44 E C 0.972 177.531 176.600 -0.068 0.000 1.072 44 E CA 0.648 57.003 56.400 -0.074 0.000 0.883 44 E CB -0.001 29.633 29.700 -0.109 0.000 0.818 44 E HN 0.533 nan 8.360 nan 0.000 0.548 45 G N 0.515 109.273 108.800 -0.070 0.000 2.234 45 G HA2 -0.449 3.511 3.960 0.000 0.000 0.260 45 G HA3 -0.449 3.511 3.960 0.000 0.000 0.260 45 G C 0.960 175.819 174.900 -0.068 0.000 0.987 45 G CA 0.822 45.893 45.100 -0.048 0.000 0.625 45 G HN 0.320 nan 8.290 nan 0.000 0.532 46 K N 0.246 120.568 120.400 -0.131 0.000 2.000 46 K HA -0.005 4.315 4.320 0.000 0.000 0.218 46 K C 1.649 178.123 176.600 -0.210 0.000 1.053 46 K CA 1.813 57.991 56.287 -0.181 0.000 0.946 46 K CB -0.242 32.038 32.500 -0.366 0.000 0.723 46 K HN 0.835 nan 8.250 nan 0.000 0.446 47 I N -2.775 117.611 120.570 -0.307 0.000 2.750 47 I HA 0.395 4.565 4.170 0.000 0.000 0.308 47 I C -0.760 175.287 176.117 -0.117 0.000 1.016 47 I CA -0.796 60.331 61.300 -0.288 0.000 1.098 47 I CB 2.339 40.045 38.000 -0.491 0.000 1.279 47 I HN -0.227 nan 8.210 nan 0.000 0.454 48 S N 2.832 118.549 115.700 0.029 0.000 2.571 48 S HA 0.404 4.875 4.470 0.000 0.000 0.284 48 S C -0.711 173.998 174.600 0.182 0.000 1.128 48 S CA -0.888 57.383 58.200 0.119 0.000 0.970 48 S CB 1.642 64.871 63.200 0.050 0.000 1.039 48 S HN 0.549 nan 8.310 nan 0.000 0.485 49 K N 2.145 122.649 120.400 0.173 0.000 2.414 49 K HA 0.291 4.611 4.320 0.000 0.000 0.272 49 K C -0.432 176.108 176.600 -0.100 0.000 0.993 49 K CA 0.263 56.472 56.287 -0.129 0.000 0.964 49 K CB 0.133 32.482 32.500 -0.252 0.000 0.925 49 K HN 0.403 nan 8.250 nan 0.000 0.487 50 I N -0.552 119.926 120.570 -0.153 0.000 3.294 50 I HA 0.459 4.629 4.170 0.000 0.000 0.311 50 I C 0.656 176.691 176.117 -0.136 0.000 1.111 50 I CA -0.930 60.300 61.300 -0.117 0.000 0.976 50 I CB 1.515 39.452 38.000 -0.104 0.000 1.260 50 I HN 0.607 nan 8.210 nan 0.000 0.474 51 G N 0.207 108.938 108.800 -0.114 0.000 2.702 51 G HA2 0.525 4.485 3.960 0.000 0.000 0.254 51 G HA3 0.525 4.485 3.960 0.000 0.000 0.254 51 G C -1.954 172.871 174.900 -0.124 0.000 1.380 51 G CA -0.868 44.164 45.100 -0.114 0.000 1.042 51 G HN 0.511 nan 8.290 nan 0.000 0.557 52 P HA -0.024 nan 4.420 nan 0.000 0.222 52 P C 0.875 178.093 177.300 -0.136 0.000 1.153 52 P CA 1.048 64.074 63.100 -0.122 0.000 0.798 52 P CB 0.135 31.773 31.700 -0.103 0.000 0.796 53 E N -0.164 119.964 120.200 -0.121 0.000 2.448 53 E HA -0.138 4.212 4.350 0.000 0.000 0.203 53 E C 0.858 177.353 176.600 -0.176 0.000 1.046 53 E CA 0.578 56.903 56.400 -0.126 0.000 0.871 53 E CB -0.997 28.648 29.700 -0.091 0.000 0.790 53 E HN 0.177 nan 8.360 nan 0.000 0.545 54 N N 0.815 119.399 118.700 -0.194 0.000 2.546 54 N HA 0.118 4.858 4.740 0.000 0.000 0.238 54 N C -1.960 173.350 175.510 -0.333 0.000 0.984 54 N CA -2.317 50.581 53.050 -0.253 0.000 0.935 54 N CB 1.246 39.641 38.487 -0.153 0.000 1.122 54 N HN -0.124 nan 8.380 nan 0.000 0.510 55 P HA 0.036 nan 4.420 nan 0.000 0.239 55 P C -0.141 176.910 177.300 -0.416 0.000 1.188 55 P CA 0.303 63.109 63.100 -0.490 0.000 0.794 55 P CB 0.294 31.674 31.700 -0.533 0.000 0.937 56 Y N 0.550 120.804 120.300 -0.077 0.000 2.330 56 Y HA 0.307 4.857 4.550 0.000 0.000 0.341 56 Y C 1.337 177.207 175.900 -0.050 0.000 1.278 56 Y CA 0.021 58.093 58.100 -0.047 0.000 1.453 56 Y CB 0.166 38.605 38.460 -0.035 0.000 1.342 56 Y HN -0.070 nan 8.280 nan 0.000 0.590 57 N N -1.253 117.531 118.700 0.141 0.000 2.961 57 N HA 0.380 5.120 4.740 0.000 0.000 0.245 57 N C -2.018 173.510 175.510 0.029 0.000 1.404 57 N CA -0.431 52.652 53.050 0.056 0.000 0.880 57 N CB 2.353 40.830 38.487 -0.015 0.000 1.461 57 N HN 0.663 nan 8.380 nan 0.000 0.510 58 T N 1.557 116.115 114.554 0.006 0.000 2.956 58 T HA 0.468 4.818 4.350 0.000 0.000 0.312 58 T C -2.949 171.680 174.700 -0.119 0.000 1.151 58 T CA -0.727 61.319 62.100 -0.088 0.000 1.024 58 T CB 2.365 71.107 68.868 -0.211 0.000 1.140 58 T HN 0.270 nan 8.240 nan 0.000 0.473 59 P HA 0.424 nan 4.420 nan 0.000 0.279 59 P C -0.795 176.296 177.300 -0.348 0.000 1.239 59 P CA -0.571 62.377 63.100 -0.254 0.000 0.789 59 P CB 0.652 32.280 31.700 -0.119 0.000 0.933 60 V N 0.161 119.756 119.914 -0.531 0.000 2.815 60 V HA 0.718 4.838 4.120 0.000 0.000 0.314 60 V C -0.651 174.954 176.094 -0.815 0.000 1.064 60 V CA -0.699 61.347 62.300 -0.423 0.000 0.952 60 V CB 1.483 33.214 31.823 -0.153 0.000 1.020 60 V HN 0.324 nan 8.190 nan 0.000 0.439 61 F N 0.093 120.046 119.950 0.006 0.000 2.824 61 F HA 0.929 5.456 4.527 0.000 0.000 0.330 61 F C 0.178 175.968 175.800 -0.018 0.000 1.175 61 F CA -0.515 57.458 58.000 -0.044 0.000 0.974 61 F CB 1.937 40.866 39.000 -0.119 0.000 1.430 61 F HN 0.844 nan 8.300 nan 0.000 0.507 62 A N 1.673 124.603 122.820 0.183 0.000 2.353 62 A HA 0.794 5.114 4.320 0.000 0.000 0.299 62 A C -1.411 176.425 177.584 0.419 0.000 1.089 62 A CA -0.447 51.724 52.037 0.223 0.000 0.736 62 A CB 0.563 19.511 19.000 -0.087 0.000 1.195 62 A HN 0.493 nan 8.150 nan 0.000 0.447 63 I N 1.003 121.829 120.570 0.427 0.000 3.023 63 I HA 0.538 4.708 4.170 0.000 0.000 0.312 63 I C -0.134 176.030 176.117 0.079 0.000 1.056 63 I CA -0.804 60.653 61.300 0.263 0.000 1.033 63 I CB 2.089 40.210 38.000 0.201 0.000 1.233 63 I HN 0.538 nan 8.210 nan 0.000 0.462 64 K N 2.636 122.964 120.400 -0.121 0.000 2.877 64 K HA 0.230 4.550 4.320 0.000 0.000 0.176 64 K C 0.636 177.140 176.600 -0.160 0.000 1.075 64 K CA -0.234 55.867 56.287 -0.311 0.000 0.939 64 K CB 1.427 33.627 32.500 -0.501 0.000 1.237 64 K HN 0.509 nan 8.250 nan 0.000 0.607 65 K N 1.899 122.244 120.400 -0.091 0.000 2.057 65 K HA -0.179 4.141 4.320 0.000 0.000 0.206 65 K C 2.167 178.707 176.600 -0.099 0.000 1.050 65 K CA 1.745 57.986 56.287 -0.077 0.000 0.935 65 K CB 0.264 32.735 32.500 -0.049 0.000 0.715 65 K HN 0.313 nan 8.250 nan 0.000 0.439 66 K N 1.262 121.601 120.400 -0.101 0.000 1.975 66 K HA -0.192 4.128 4.320 0.000 0.000 0.225 66 K C 1.303 177.836 176.600 -0.113 0.000 1.050 66 K CA 2.272 58.498 56.287 -0.101 0.000 0.992 66 K CB -0.573 31.872 32.500 -0.092 0.000 0.738 66 K HN 0.380 nan 8.250 nan 0.000 0.446 67 D N -1.561 118.768 120.400 -0.117 0.000 2.755 67 D HA 0.106 4.746 4.640 0.000 0.000 0.293 67 D C -0.984 175.245 176.300 -0.119 0.000 1.642 67 D CA 0.920 54.856 54.000 -0.107 0.000 0.825 67 D CB -0.080 40.670 40.800 -0.084 0.000 1.303 67 D HN 0.719 nan 8.370 nan 0.000 0.434 68 S N -0.718 114.882 115.700 -0.167 0.000 3.978 68 S HA -0.187 4.283 4.470 0.000 0.000 0.402 68 S C 0.767 175.219 174.600 -0.246 0.000 0.927 68 S CA 1.384 59.443 58.200 -0.234 0.000 1.197 68 S CB -2.637 60.453 63.200 -0.184 0.000 0.855 68 S HN 0.338 nan 8.310 nan 0.000 0.524 69 T N -2.732 111.665 114.554 -0.262 0.000 3.388 69 T HA 0.644 4.994 4.350 0.000 0.000 0.254 69 T C 0.671 175.207 174.700 -0.273 0.000 1.002 69 T CA 0.732 62.706 62.100 -0.211 0.000 1.164 69 T CB -0.293 68.502 68.868 -0.121 0.000 1.184 69 T HN 1.426 nan 8.240 nan 0.000 0.399 70 K N 0.359 120.618 120.400 -0.235 0.000 2.098 70 K HA 0.622 4.942 4.320 0.000 0.000 0.258 70 K C -1.228 175.214 176.600 -0.264 0.000 0.973 70 K CA -0.951 55.234 56.287 -0.171 0.000 0.898 70 K CB 0.233 32.706 32.500 -0.044 0.000 1.057 70 K HN 0.485 nan 8.250 nan 0.000 0.447 71 W N 2.201 123.501 121.300 -0.001 0.000 2.315 71 W HA 0.446 5.106 4.660 0.000 0.000 0.316 71 W C 0.496 177.026 176.519 0.018 0.000 1.211 71 W CA -0.517 56.830 57.345 0.004 0.000 1.201 71 W CB 1.286 30.746 29.460 -0.000 0.000 1.184 71 W HN 0.453 nan 8.180 nan 0.000 0.544 72 R N 3.242 123.898 120.500 0.260 0.000 2.338 72 R HA 0.241 4.581 4.340 0.000 0.000 0.317 72 R C -0.194 176.238 176.300 0.221 0.000 0.968 72 R CA -1.117 55.095 56.100 0.188 0.000 0.849 72 R CB 1.335 31.712 30.300 0.128 0.000 1.128 72 R HN 0.360 nan 8.270 nan 0.000 0.448 73 K N 4.180 124.689 120.400 0.181 0.000 2.310 73 K HA 0.104 4.424 4.320 0.000 0.000 0.290 73 K C -0.773 175.932 176.600 0.175 0.000 1.077 73 K CA -0.500 55.878 56.287 0.153 0.000 0.922 73 K CB 0.475 33.031 32.500 0.093 0.000 1.057 73 K HN 0.386 nan 8.250 nan 0.000 0.479 74 L N 5.677 127.028 121.223 0.213 0.000 2.289 74 L HA 0.319 4.659 4.340 0.000 0.000 0.285 74 L C -1.195 175.825 176.870 0.250 0.000 1.049 74 L CA -0.479 54.522 54.840 0.268 0.000 0.804 74 L CB 1.544 43.807 42.059 0.340 0.000 1.195 74 L HN 0.313 nan 8.230 nan 0.000 0.428 75 V N 3.225 123.245 119.914 0.177 0.000 2.398 75 V HA 0.320 4.440 4.120 0.000 0.000 0.286 75 V C -0.285 175.814 176.094 0.008 0.000 1.026 75 V CA -0.743 61.523 62.300 -0.056 0.000 0.868 75 V CB 1.309 32.915 31.823 -0.362 0.000 0.982 75 V HN 0.796 nan 8.190 nan 0.000 0.443 76 D N 2.901 123.325 120.400 0.039 0.000 2.508 76 D HA 0.248 4.888 4.640 0.000 0.000 0.224 76 D C 0.374 176.622 176.300 -0.088 0.000 1.171 76 D CA -0.066 54.019 54.000 0.142 0.000 1.006 76 D CB 0.017 41.057 40.800 0.400 0.000 1.073 76 D HN 0.434 nan 8.370 nan 0.000 0.513 77 F N 1.709 121.745 119.950 0.142 0.000 2.811 77 F HA 0.197 4.724 4.527 0.000 0.000 0.301 77 F C 2.053 177.917 175.800 0.107 0.000 1.151 77 F CA -0.047 58.016 58.000 0.105 0.000 1.412 77 F CB -0.073 39.014 39.000 0.145 0.000 1.113 77 F HN 0.295 nan 8.300 nan 0.000 0.579 78 R N 0.193 120.810 120.500 0.196 0.000 2.159 78 R HA -0.246 4.094 4.340 0.000 0.000 0.252 78 R C 2.103 178.471 176.300 0.114 0.000 1.144 78 R CA 1.906 58.075 56.100 0.115 0.000 0.961 78 R CB -0.425 29.873 30.300 -0.004 0.000 0.877 78 R HN 0.273 nan 8.270 nan 0.000 0.444 79 E N 0.553 120.815 120.200 0.102 0.000 2.028 79 E HA -0.168 4.182 4.350 0.000 0.000 0.191 79 E C 2.056 178.724 176.600 0.112 0.000 0.988 79 E CA 0.857 57.307 56.400 0.084 0.000 0.799 79 E CB -0.223 29.511 29.700 0.057 0.000 0.755 79 E HN 0.112 nan 8.360 nan 0.000 0.447 80 L N 2.180 123.504 121.223 0.168 0.000 2.043 80 L HA -0.238 4.102 4.340 0.000 0.000 0.212 80 L C 1.743 178.768 176.870 0.259 0.000 1.075 80 L CA 1.631 56.574 54.840 0.171 0.000 0.752 80 L CB -0.681 41.480 42.059 0.169 0.000 0.891 80 L HN 0.064 nan 8.230 nan 0.000 0.432 81 N N 0.065 118.957 118.700 0.320 0.000 2.007 81 N HA -0.229 4.511 4.740 0.000 0.000 0.197 81 N C 1.725 177.328 175.510 0.154 0.000 1.050 81 N CA 1.854 55.059 53.050 0.258 0.000 0.856 81 N CB -0.420 38.185 38.487 0.196 0.000 1.050 81 N HN 0.391 nan 8.380 nan 0.000 0.423 82 K N 0.703 121.172 120.400 0.115 0.000 2.000 82 K HA -0.096 4.224 4.320 0.000 0.000 0.218 82 K C 1.893 178.523 176.600 0.050 0.000 1.053 82 K CA 1.221 57.551 56.287 0.072 0.000 0.946 82 K CB -0.169 32.360 32.500 0.049 0.000 0.723 82 K HN 0.153 nan 8.250 nan 0.000 0.446 83 R N 0.298 120.822 120.500 0.040 0.000 2.249 83 R HA -0.104 4.236 4.340 0.000 0.000 0.230 83 R C 2.102 178.388 176.300 -0.024 0.000 1.121 83 R CA 1.826 57.917 56.100 -0.015 0.000 0.997 83 R CB -0.562 29.713 30.300 -0.040 0.000 0.867 83 R HN 0.604 nan 8.270 nan 0.000 0.465 84 T N -4.351 110.231 114.554 0.047 0.000 3.388 84 T HA -0.003 4.347 4.350 0.000 0.000 0.254 84 T C 1.659 176.394 174.700 0.058 0.000 1.002 84 T CA -0.408 61.692 62.100 0.000 0.000 1.164 84 T CB -0.192 68.666 68.868 -0.016 0.000 1.184 84 T HN -0.137 nan 8.240 nan 0.000 0.399 85 Q N 1.406 121.236 119.800 0.050 0.000 2.297 85 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 85 Q C 1.457 177.581 176.000 0.208 0.000 0.981 85 Q CA 1.347 57.195 55.803 0.075 0.000 0.876 85 Q CB -0.618 28.063 28.738 -0.095 0.000 0.921 85 Q HN 0.615 nan 8.270 nan 0.000 0.446 86 D N -1.053 119.474 120.400 0.212 0.000 2.371 86 D HA -0.105 4.535 4.640 0.000 0.000 0.221 86 D C 0.323 176.875 176.300 0.420 0.000 0.986 86 D CA 0.370 54.516 54.000 0.243 0.000 0.899 86 D CB 0.159 41.073 40.800 0.189 0.000 0.902 86 D HN 0.186 nan 8.370 nan 0.000 0.530 87 F N -1.449 118.623 119.950 0.202 0.000 2.682 87 F HA 0.170 4.697 4.527 0.000 0.000 0.308 87 F C 0.396 176.330 175.800 0.224 0.000 1.093 87 F CA -0.313 57.809 58.000 0.203 0.000 1.244 87 F CB 0.274 39.416 39.000 0.237 0.000 1.052 87 F HN -0.020 nan 8.300 nan 0.000 0.573 88 W N -0.099 121.252 121.300 0.084 0.000 2.506 88 W HA 0.335 4.995 4.660 0.000 0.000 0.394 88 W C 1.531 178.011 176.519 -0.064 0.000 0.920 88 W CA -0.540 56.784 57.345 -0.035 0.000 2.221 88 W CB -0.361 29.035 29.460 -0.106 0.000 1.197 88 W HN -0.004 nan 8.180 nan 0.000 0.627 89 E N -0.473 119.817 120.200 0.149 0.000 2.473 89 E HA 0.036 4.386 4.350 0.000 0.000 0.204 89 E C 1.023 177.643 176.600 0.033 0.000 0.994 89 E CA 0.600 57.054 56.400 0.090 0.000 0.945 89 E CB 0.739 30.504 29.700 0.108 0.000 0.990 89 E HN 0.088 nan 8.360 nan 0.000 0.493 90 V N 0.026 119.927 119.914 -0.022 0.000 2.950 90 V HA -0.028 4.092 4.120 0.000 0.000 0.231 90 V C 2.163 178.169 176.094 -0.146 0.000 1.205 90 V CA 0.449 62.693 62.300 -0.092 0.000 1.239 90 V CB -0.368 31.357 31.823 -0.164 0.000 1.050 90 V HN 0.091 nan 8.190 nan 0.000 0.498 91 Q N -0.490 119.165 119.800 -0.242 0.000 2.156 91 Q HA -0.233 4.107 4.340 0.000 0.000 0.211 91 Q C 1.167 176.991 176.000 -0.294 0.000 0.995 91 Q CA 2.252 57.830 55.803 -0.376 0.000 0.877 91 Q CB 0.091 28.370 28.738 -0.764 0.000 0.920 91 Q HN 0.413 nan 8.270 nan 0.000 0.416 92 L N -0.834 120.274 121.223 -0.192 0.000 3.443 92 L HA 0.367 4.707 4.340 0.000 0.000 0.339 92 L C -0.319 176.532 176.870 -0.032 0.000 1.326 92 L CA 0.021 54.797 54.840 -0.107 0.000 0.920 92 L CB 0.780 42.781 42.059 -0.096 0.000 1.364 92 L HN 0.037 nan 8.230 nan 0.000 0.612 93 G N 0.905 109.694 108.800 -0.018 0.000 2.365 93 G HA2 0.377 4.337 3.960 0.000 0.000 0.249 93 G HA3 0.377 4.337 3.960 0.000 0.000 0.249 93 G C 0.000 174.937 174.900 0.062 0.000 1.288 93 G CA -0.280 44.838 45.100 0.031 0.000 0.887 93 G HN 0.274 nan 8.290 nan 0.000 0.524 94 I N 4.537 125.172 120.570 0.110 0.000 2.396 94 I HA 0.169 4.339 4.170 0.000 0.000 0.289 94 I C -1.345 174.930 176.117 0.262 0.000 1.056 94 I CA -1.471 59.937 61.300 0.180 0.000 1.365 94 I CB 1.090 39.218 38.000 0.213 0.000 1.407 94 I HN 0.351 nan 8.210 nan 0.000 0.509 95 P HA 0.064 nan 4.420 nan 0.000 0.277 95 P C -0.881 176.433 177.300 0.023 0.000 1.240 95 P CA -0.171 63.001 63.100 0.120 0.000 0.798 95 P CB 0.872 32.602 31.700 0.049 0.000 0.979 96 H N 3.978 122.935 119.070 -0.188 0.000 2.604 96 H HA 0.218 4.774 4.556 0.000 0.000 0.306 96 H C -1.834 173.265 175.328 -0.383 0.000 1.075 96 H CA -1.800 53.922 56.048 -0.542 0.000 1.357 96 H CB 1.057 30.579 29.762 -0.399 0.000 1.426 96 H HN 0.250 nan 8.280 nan 0.000 0.470 97 P HA 0.100 nan 4.420 nan 0.000 0.252 97 P C 0.423 177.343 177.300 -0.634 0.000 1.727 97 P CA -0.264 62.490 63.100 -0.576 0.000 1.134 97 P CB -0.067 31.344 31.700 -0.481 0.000 1.876 98 A N 2.759 125.384 122.820 -0.325 0.000 2.349 98 A HA -0.037 4.283 4.320 0.000 0.000 0.208 98 A C 1.744 179.237 177.584 -0.152 0.000 1.268 98 A CA 1.470 53.427 52.037 -0.133 0.000 0.739 98 A CB -0.983 18.007 19.000 -0.018 0.000 0.756 98 A HN 0.555 nan 8.150 nan 0.000 0.519 99 G N -1.882 106.794 108.800 -0.207 0.000 3.146 99 G HA2 0.241 4.202 3.960 0.000 0.000 0.238 99 G HA3 0.241 4.202 3.960 0.000 0.000 0.238 99 G C 0.987 175.784 174.900 -0.171 0.000 1.022 99 G CA 0.530 45.536 45.100 -0.156 0.000 0.880 99 G HN 0.438 nan 8.290 nan 0.000 0.533 100 L N 1.754 122.840 121.223 -0.229 0.000 2.137 100 L HA -0.077 4.263 4.340 0.000 0.000 0.213 100 L C 2.592 179.359 176.870 -0.171 0.000 1.085 100 L CA 2.417 57.136 54.840 -0.201 0.000 0.760 100 L CB -0.285 41.609 42.059 -0.274 0.000 0.893 100 L HN 0.347 nan 8.230 nan 0.000 0.434 101 K N -0.642 119.655 120.400 -0.171 0.000 2.062 101 K HA -0.123 4.197 4.320 0.000 0.000 0.205 101 K C 1.925 178.426 176.600 -0.165 0.000 1.051 101 K CA 1.483 57.669 56.287 -0.169 0.000 0.941 101 K CB -0.435 31.950 32.500 -0.192 0.000 0.719 101 K HN 0.261 nan 8.250 nan 0.000 0.440 102 K N 1.146 121.462 120.400 -0.141 0.000 2.362 102 K HA -0.015 4.305 4.320 0.000 0.000 0.200 102 K C 0.813 177.337 176.600 -0.127 0.000 1.046 102 K CA 0.098 56.316 56.287 -0.115 0.000 0.952 102 K CB -0.212 32.232 32.500 -0.093 0.000 0.753 102 K HN 0.155 nan 8.250 nan 0.000 0.466 103 N N 1.951 120.560 118.700 -0.151 0.000 2.381 103 N HA -0.091 4.649 4.740 0.000 0.000 0.241 103 N C 0.679 176.076 175.510 -0.189 0.000 1.279 103 N CA 0.575 53.530 53.050 -0.158 0.000 0.896 103 N CB 0.924 39.314 38.487 -0.160 0.000 1.118 103 N HN 0.015 nan 8.380 nan 0.000 0.438 104 K N 0.235 120.532 120.400 -0.172 0.000 2.116 104 K HA 0.003 4.323 4.320 0.000 0.000 0.203 104 K C -0.125 176.336 176.600 -0.232 0.000 1.052 104 K CA 0.545 56.733 56.287 -0.165 0.000 0.952 104 K CB 0.067 32.498 32.500 -0.116 0.000 0.729 104 K HN 0.394 nan 8.250 nan 0.000 0.446 105 S N -0.115 115.383 115.700 -0.336 0.000 2.562 105 S HA 0.429 4.899 4.470 0.000 0.000 0.274 105 S C -1.517 172.804 174.600 -0.465 0.000 1.160 105 S CA -0.911 56.967 58.200 -0.536 0.000 0.933 105 S CB 1.638 64.451 63.200 -0.646 0.000 1.100 105 S HN -0.035 nan 8.310 nan 0.000 0.468 106 V N 3.115 122.816 119.914 -0.355 0.000 2.864 106 V HA 0.777 4.897 4.120 0.000 0.000 0.314 106 V C -0.150 175.965 176.094 0.034 0.000 1.073 106 V CA -0.580 61.660 62.300 -0.101 0.000 0.956 106 V CB 2.357 34.165 31.823 -0.024 0.000 1.023 106 V HN 0.878 nan 8.190 nan 0.000 0.435 107 T N 1.834 116.471 114.554 0.138 0.000 2.912 107 T HA 0.660 5.010 4.350 0.000 0.000 0.299 107 T C -0.941 173.795 174.700 0.060 0.000 1.052 107 T CA -0.409 61.769 62.100 0.129 0.000 0.996 107 T CB 1.891 70.829 68.868 0.118 0.000 1.070 107 T HN 0.447 nan 8.240 nan 0.000 0.465 108 V N 4.073 124.001 119.914 0.023 0.000 2.555 108 V HA 0.828 4.948 4.120 0.000 0.000 0.302 108 V C -0.925 175.102 176.094 -0.113 0.000 1.038 108 V CA -1.027 61.179 62.300 -0.156 0.000 0.887 108 V CB 1.086 32.788 31.823 -0.201 0.000 0.991 108 V HN 0.787 nan 8.190 nan 0.000 0.434 109 L N 0.439 121.558 121.223 -0.174 0.000 2.472 109 L HA 0.724 5.064 4.340 0.000 0.000 0.260 109 L C -0.741 176.051 176.870 -0.129 0.000 0.963 109 L CA -0.749 54.019 54.840 -0.119 0.000 0.829 109 L CB 1.475 43.477 42.059 -0.096 0.000 1.348 109 L HN 0.437 nan 8.230 nan 0.000 0.408 110 D N 1.058 121.390 120.400 -0.114 0.000 2.487 110 D HA 0.359 4.999 4.640 0.000 0.000 0.243 110 D C 0.199 176.406 176.300 -0.154 0.000 1.154 110 D CA 0.612 54.535 54.000 -0.128 0.000 0.876 110 D CB 1.138 41.867 40.800 -0.117 0.000 1.161 110 D HN 0.488 nan 8.370 nan 0.000 0.478 111 V N 3.801 123.591 119.914 -0.207 0.000 3.172 111 V HA 0.258 4.378 4.120 0.000 0.000 0.343 111 V C 1.601 177.342 176.094 -0.589 0.000 1.429 111 V CA 0.173 62.306 62.300 -0.278 0.000 1.149 111 V CB 0.744 32.472 31.823 -0.158 0.000 1.106 111 V HN 0.719 nan 8.190 nan 0.000 0.526 112 G N 1.725 110.199 108.800 -0.543 0.000 2.434 112 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 112 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 112 G C 1.026 175.294 174.900 -1.054 0.000 1.202 112 G CA 1.337 45.960 45.100 -0.795 0.000 0.788 112 G HN 0.648 nan 8.290 nan 0.000 0.539 113 D N 1.700 121.713 120.400 -0.646 0.000 2.254 113 D HA -0.131 4.509 4.640 0.000 0.000 0.201 113 D C 2.382 178.392 176.300 -0.483 0.000 0.998 113 D CA 1.333 55.041 54.000 -0.486 0.000 0.885 113 D CB -0.674 40.049 40.800 -0.128 0.000 0.915 113 D HN 0.391 nan 8.370 nan 0.000 0.460 114 A N 0.604 123.056 122.820 -0.614 0.000 1.873 114 A HA -0.263 4.057 4.320 0.000 0.000 0.218 114 A C 2.105 179.388 177.584 -0.503 0.000 1.193 114 A CA 1.684 53.409 52.037 -0.520 0.000 0.629 114 A CB -1.502 17.093 19.000 -0.675 0.000 0.826 114 A HN 0.548 nan 8.150 nan 0.000 0.447 115 Y N -2.216 117.675 120.300 -0.681 0.000 2.483 115 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 115 Y C 2.041 177.925 175.900 -0.026 0.000 1.143 115 Y CA 0.041 57.870 58.100 -0.452 0.000 1.289 115 Y CB -0.443 37.777 38.460 -0.400 0.000 0.983 115 Y HN 0.266 nan 8.280 nan 0.000 0.556 116 F N 0.750 120.749 119.950 0.082 0.000 2.269 116 F HA -0.244 4.283 4.527 0.000 0.000 0.301 116 F C 2.603 178.481 175.800 0.130 0.000 1.082 116 F CA 0.911 58.981 58.000 0.117 0.000 1.360 116 F CB -1.125 37.914 39.000 0.065 0.000 1.041 116 F HN 0.096 nan 8.300 nan 0.000 0.512 117 S N -0.733 115.157 115.700 0.317 0.000 2.387 117 S HA -0.032 4.438 4.470 0.000 0.000 0.226 117 S C 0.950 175.695 174.600 0.242 0.000 1.026 117 S CA 0.234 58.581 58.200 0.244 0.000 0.972 117 S CB -1.029 62.307 63.200 0.227 0.000 0.814 117 S HN -0.042 nan 8.310 nan 0.000 0.477 118 V N 5.605 125.696 119.914 0.294 0.000 2.572 118 V HA 0.260 4.380 4.120 0.000 0.000 0.291 118 V C -1.890 174.353 176.094 0.248 0.000 1.039 118 V CA -1.671 60.795 62.300 0.278 0.000 1.055 118 V CB 0.422 32.463 31.823 0.363 0.000 0.969 118 V HN 0.386 nan 8.190 nan 0.000 0.482 119 P HA 0.298 nan 4.420 nan 0.000 0.281 119 P C -0.937 176.478 177.300 0.192 0.000 1.249 119 P CA -0.576 62.634 63.100 0.185 0.000 0.810 119 P CB 1.626 33.413 31.700 0.145 0.000 1.008 120 L N 2.103 123.447 121.223 0.201 0.000 2.309 120 L HA 0.399 4.739 4.340 0.000 0.000 0.282 120 L C -0.044 176.943 176.870 0.196 0.000 1.036 120 L CA -0.526 54.443 54.840 0.214 0.000 0.806 120 L CB 0.579 42.786 42.059 0.247 0.000 1.220 120 L HN 0.268 nan 8.230 nan 0.000 0.429 121 D N 2.456 122.973 120.400 0.194 0.000 2.772 121 D HA -0.144 4.497 4.640 0.000 0.000 0.227 121 D C 1.134 177.556 176.300 0.203 0.000 1.114 121 D CA 0.802 54.912 54.000 0.182 0.000 0.832 121 D CB 0.821 41.718 40.800 0.162 0.000 1.154 121 D HN 0.717 nan 8.370 nan 0.000 0.514 122 E N 2.562 122.854 120.200 0.154 0.000 2.049 122 E HA -0.241 4.109 4.350 0.000 0.000 0.198 122 E C 0.720 177.403 176.600 0.138 0.000 1.007 122 E CA 1.933 58.411 56.400 0.129 0.000 0.809 122 E CB -0.031 29.729 29.700 0.099 0.000 0.749 122 E HN 0.577 nan 8.360 nan 0.000 0.450 123 D N -1.278 119.218 120.400 0.161 0.000 2.371 123 D HA -0.030 4.610 4.640 0.000 0.000 0.234 123 D C 0.612 177.077 176.300 0.273 0.000 1.049 123 D CA 0.345 54.449 54.000 0.173 0.000 0.907 123 D CB -0.072 40.827 40.800 0.164 0.000 0.891 123 D HN 0.272 nan 8.370 nan 0.000 0.531 124 F N -0.054 119.963 119.950 0.111 0.000 2.778 124 F HA 0.250 4.777 4.527 0.000 0.000 0.314 124 F C 1.766 177.632 175.800 0.109 0.000 1.073 124 F CA -0.210 57.905 58.000 0.190 0.000 1.218 124 F CB 0.367 39.442 39.000 0.125 0.000 1.037 124 F HN -0.310 nan 8.300 nan 0.000 0.594 125 R N 1.652 122.198 120.500 0.078 0.000 2.140 125 R HA -0.257 4.083 4.340 0.000 0.000 0.250 125 R C 2.280 178.478 176.300 -0.171 0.000 1.150 125 R CA 2.355 58.447 56.100 -0.014 0.000 0.966 125 R CB -0.626 29.716 30.300 0.069 0.000 0.869 125 R HN 0.409 nan 8.270 nan 0.000 0.445 126 K N 0.058 120.300 120.400 -0.263 0.000 2.127 126 K HA -0.243 4.077 4.320 0.000 0.000 0.208 126 K C 1.489 177.847 176.600 -0.403 0.000 1.047 126 K CA 2.069 58.157 56.287 -0.332 0.000 0.927 126 K CB -0.599 31.657 32.500 -0.405 0.000 0.716 126 K HN 0.357 nan 8.250 nan 0.000 0.450 127 Y N 2.418 122.441 120.300 -0.461 0.000 2.571 127 Y HA -0.070 4.480 4.550 0.000 0.000 0.294 127 Y C 2.478 178.160 175.900 -0.362 0.000 1.141 127 Y CA 1.179 58.922 58.100 -0.595 0.000 1.308 127 Y CB -0.212 37.622 38.460 -1.044 0.000 1.002 127 Y HN 0.348 nan 8.280 nan 0.000 0.551 128 T N -2.261 112.203 114.554 -0.151 0.000 3.129 128 T HA 0.344 4.694 4.350 0.000 0.000 0.251 128 T C 0.960 175.851 174.700 0.317 0.000 1.117 128 T CA 0.038 62.196 62.100 0.096 0.000 1.034 128 T CB -0.497 68.439 68.868 0.113 0.000 0.968 128 T HN 0.224 nan 8.240 nan 0.000 0.526 129 A N 1.887 124.828 122.820 0.202 0.000 2.567 129 A HA 0.480 4.800 4.320 0.000 0.000 0.240 129 A C 0.048 177.799 177.584 0.278 0.000 1.053 129 A CA -0.286 51.872 52.037 0.201 0.000 0.755 129 A CB -0.743 18.294 19.000 0.062 0.000 0.978 129 A HN 0.761 nan 8.150 nan 0.000 0.507 130 F N -0.403 119.572 119.950 0.042 0.000 2.620 130 F HA 0.847 5.374 4.527 0.000 0.000 0.320 130 F C -0.156 175.630 175.800 -0.023 0.000 1.069 130 F CA -0.894 57.098 58.000 -0.014 0.000 0.953 130 F CB 1.728 40.723 39.000 -0.007 0.000 1.322 130 F HN 0.310 nan 8.300 nan 0.000 0.479 131 T N 2.447 117.006 114.554 0.009 0.000 2.848 131 T HA 0.501 4.851 4.350 0.000 0.000 0.285 131 T C -0.576 174.096 174.700 -0.047 0.000 0.995 131 T CA -0.477 61.550 62.100 -0.122 0.000 0.970 131 T CB 1.416 70.207 68.868 -0.129 0.000 0.976 131 T HN 0.506 nan 8.240 nan 0.000 0.441 132 I N 6.162 126.688 120.570 -0.073 0.000 2.325 132 I HA 0.269 4.439 4.170 0.000 0.000 0.291 132 I C -1.862 174.206 176.117 -0.083 0.000 1.019 132 I CA -2.321 58.959 61.300 -0.035 0.000 1.302 132 I CB 1.337 39.340 38.000 0.006 0.000 1.401 132 I HN 0.296 nan 8.210 nan 0.000 0.485 133 P HA 0.093 nan 4.420 nan 0.000 0.276 133 P C -0.602 176.651 177.300 -0.079 0.000 1.235 133 P CA -0.320 62.731 63.100 -0.082 0.000 0.772 133 P CB 0.961 32.617 31.700 -0.073 0.000 0.871 134 S N 4.016 119.669 115.700 -0.077 0.000 2.565 134 S HA 0.372 4.842 4.470 0.000 0.000 0.274 134 S C 0.817 175.379 174.600 -0.063 0.000 1.309 134 S CA -0.910 57.247 58.200 -0.072 0.000 1.043 134 S CB 0.290 63.446 63.200 -0.073 0.000 0.939 134 S HN 0.317 nan 8.310 nan 0.000 0.504 135 I N 1.809 122.342 120.570 -0.062 0.000 2.813 135 I HA 0.018 4.188 4.170 0.000 0.000 0.287 135 I C 1.311 177.400 176.117 -0.046 0.000 1.196 135 I CA 0.019 61.286 61.300 -0.055 0.000 1.421 135 I CB -0.442 37.524 38.000 -0.057 0.000 1.365 135 I HN 0.941 nan 8.210 nan 0.000 0.591 136 N N 3.676 122.352 118.700 -0.040 0.000 2.693 136 N HA -0.300 4.440 4.740 0.000 0.000 0.250 136 N C 0.166 175.656 175.510 -0.034 0.000 1.033 136 N CA 1.149 54.179 53.050 -0.033 0.000 0.747 136 N CB -0.969 37.500 38.487 -0.031 0.000 0.964 136 N HN 0.853 nan 8.380 nan 0.000 0.540 137 N N -1.818 116.859 118.700 -0.038 0.000 2.678 137 N HA -0.256 4.484 4.740 0.000 0.000 0.250 137 N C 0.425 175.908 175.510 -0.045 0.000 1.136 137 N CA 1.193 54.217 53.050 -0.042 0.000 0.757 137 N CB -0.550 37.915 38.487 -0.036 0.000 1.135 137 N HN 0.572 nan 8.380 nan 0.000 0.565 138 E N -0.427 119.746 120.200 -0.045 0.000 2.048 138 E HA -0.172 4.178 4.350 0.000 0.000 0.202 138 E C 1.082 177.652 176.600 -0.049 0.000 1.021 138 E CA 2.161 58.535 56.400 -0.044 0.000 0.825 138 E CB -0.413 29.260 29.700 -0.044 0.000 0.756 138 E HN 0.718 nan 8.360 nan 0.000 0.454 139 T N -0.484 114.035 114.554 -0.058 0.000 2.940 139 T HA 0.472 4.822 4.350 0.000 0.000 0.288 139 T C -2.616 172.039 174.700 -0.075 0.000 1.045 139 T CA -2.020 60.041 62.100 -0.065 0.000 1.018 139 T CB 1.921 70.747 68.868 -0.069 0.000 1.151 139 T HN -0.143 nan 8.240 nan 0.000 0.529 140 P HA 0.247 nan 4.420 nan 0.000 0.271 140 P C 0.500 177.731 177.300 -0.115 0.000 1.218 140 P CA -0.086 62.956 63.100 -0.096 0.000 0.780 140 P CB 0.169 31.809 31.700 -0.100 0.000 0.901 141 G N 2.384 111.112 108.800 -0.121 0.000 2.391 141 G HA2 0.198 4.158 3.960 0.000 0.000 0.234 141 G HA3 0.198 4.158 3.960 0.000 0.000 0.234 141 G C -0.060 174.726 174.900 -0.190 0.000 1.284 141 G CA -0.404 44.611 45.100 -0.140 0.000 0.873 141 G HN 0.375 nan 8.290 nan 0.000 0.549 142 I N 1.769 122.211 120.570 -0.215 0.000 2.322 142 I HA 0.236 4.406 4.170 0.000 0.000 0.292 142 I C 0.860 176.706 176.117 -0.452 0.000 1.060 142 I CA 0.199 61.301 61.300 -0.329 0.000 1.309 142 I CB 0.822 38.648 38.000 -0.289 0.000 1.415 142 I HN 0.302 nan 8.210 nan 0.000 0.492 143 R N 6.236 126.422 120.500 -0.522 0.000 2.265 143 R HA 0.601 4.941 4.340 0.000 0.000 0.328 143 R C -1.303 174.629 176.300 -0.612 0.000 0.969 143 R CA -0.609 55.176 56.100 -0.524 0.000 0.832 143 R CB 1.082 31.183 30.300 -0.332 0.000 1.139 143 R HN 0.452 nan 8.270 nan 0.000 0.457 144 Y N 0.622 120.516 120.300 -0.675 0.000 2.602 144 Y HA 0.298 4.848 4.550 0.000 0.000 0.342 144 Y C -0.005 175.696 175.900 -0.332 0.000 1.029 144 Y CA -1.058 56.743 58.100 -0.497 0.000 1.080 144 Y CB 2.114 40.275 38.460 -0.498 0.000 1.284 144 Y HN 0.426 nan 8.280 nan 0.000 0.485 145 Q N 0.501 120.383 119.800 0.136 0.000 2.372 145 Q HA 0.460 4.800 4.340 0.000 0.000 0.273 145 Q C -1.950 174.208 176.000 0.262 0.000 1.078 145 Q CA -1.027 54.916 55.803 0.233 0.000 0.806 145 Q CB 1.857 30.656 28.738 0.101 0.000 1.332 145 Q HN 0.696 nan 8.270 nan 0.000 0.435 146 Y N 1.898 122.330 120.300 0.220 0.000 2.480 146 Y HA 0.059 4.609 4.550 0.000 0.000 0.338 146 Y C 1.088 177.053 175.900 0.108 0.000 1.220 146 Y CA 0.765 58.961 58.100 0.159 0.000 1.430 146 Y CB 0.759 39.307 38.460 0.147 0.000 1.311 146 Y HN 0.752 nan 8.280 nan 0.000 0.575 147 N N 0.764 119.589 118.700 0.209 0.000 2.273 147 N HA 0.067 4.807 4.740 0.000 0.000 0.192 147 N C -0.123 175.511 175.510 0.207 0.000 1.132 147 N CA 0.468 53.616 53.050 0.163 0.000 0.887 147 N CB 0.836 39.376 38.487 0.088 0.000 1.048 147 N HN 0.396 nan 8.380 nan 0.000 0.490 148 V N -1.572 118.512 119.914 0.284 0.000 3.352 148 V HA 0.523 4.643 4.120 0.000 0.000 0.299 148 V C 0.289 176.622 176.094 0.397 0.000 1.228 148 V CA -0.978 61.514 62.300 0.320 0.000 1.017 148 V CB 0.845 32.863 31.823 0.326 0.000 1.237 148 V HN -0.168 nan 8.190 nan 0.000 0.472 149 L N 1.793 123.246 121.223 0.384 0.000 2.360 149 L HA 0.412 4.752 4.340 0.000 0.000 0.276 149 L C -2.324 174.732 176.870 0.310 0.000 1.121 149 L CA -1.297 53.726 54.840 0.306 0.000 0.845 149 L CB 1.129 43.326 42.059 0.231 0.000 1.143 149 L HN 0.489 nan 8.230 nan 0.000 0.452 150 P HA 0.088 nan 4.420 nan 0.000 0.276 150 P C 0.021 177.301 177.300 -0.032 0.000 1.230 150 P CA -0.195 62.654 63.100 -0.420 0.000 0.776 150 P CB 0.918 32.106 31.700 -0.853 0.000 0.888 151 Q N 2.193 122.052 119.800 0.099 0.000 1.990 151 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 151 Q C 2.267 178.392 176.000 0.209 0.000 0.980 151 Q CA 2.022 57.906 55.803 0.136 0.000 0.832 151 Q CB -0.775 28.026 28.738 0.104 0.000 0.897 151 Q HN 0.693 nan 8.270 nan 0.000 0.427 152 G N 0.228 109.233 108.800 0.342 0.000 2.442 152 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 152 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 152 G C 0.138 175.257 174.900 0.365 0.000 1.141 152 G CA 0.035 45.411 45.100 0.460 0.000 0.763 152 G HN 0.316 nan 8.290 nan 0.000 0.554 153 W N 1.756 122.919 121.300 -0.228 0.000 2.377 153 W HA 0.127 4.787 4.660 0.000 0.000 0.341 153 W C 1.373 177.739 176.519 -0.254 0.000 1.240 153 W CA -0.236 56.824 57.345 -0.475 0.000 1.311 153 W CB 0.606 29.557 29.460 -0.849 0.000 1.175 153 W HN 0.024 nan 8.180 nan 0.000 0.571 154 K N 2.825 122.945 120.400 -0.468 0.000 2.314 154 K HA 0.045 4.365 4.320 0.000 0.000 0.198 154 K C 2.013 178.060 176.600 -0.922 0.000 1.045 154 K CA 0.817 56.766 56.287 -0.564 0.000 0.988 154 K CB -0.063 32.229 32.500 -0.346 0.000 0.783 154 K HN 0.685 nan 8.250 nan 0.000 0.484 155 G N 0.711 108.325 108.800 -1.976 0.000 2.484 155 G HA2 -0.165 3.796 3.960 0.000 0.000 0.218 155 G HA3 -0.165 3.796 3.960 0.000 0.000 0.218 155 G C 1.427 175.626 174.900 -1.168 0.000 1.130 155 G CA 0.381 44.295 45.100 -1.976 0.000 0.784 155 G HN 0.117 nan 8.290 nan 0.000 0.543 156 S N 1.624 116.806 115.700 -0.862 0.000 2.343 156 S HA -0.072 4.398 4.470 0.000 0.000 0.219 156 S C 0.262 174.420 174.600 -0.737 0.000 1.033 156 S CA 1.527 59.394 58.200 -0.555 0.000 1.014 156 S CB -0.824 62.106 63.200 -0.450 0.000 0.915 156 S HN 0.399 nan 8.310 nan 0.000 0.435 157 P HA 0.028 nan 4.420 nan 0.000 0.222 157 P C 1.132 178.291 177.300 -0.235 0.000 1.147 157 P CA 1.240 64.007 63.100 -0.554 0.000 0.790 157 P CB -0.064 31.446 31.700 -0.316 0.000 0.780 158 A N 0.486 123.147 122.820 -0.265 0.000 1.877 158 A HA -0.137 4.183 4.320 0.000 0.000 0.216 158 A C 2.330 179.879 177.584 -0.058 0.000 1.186 158 A CA 1.371 53.330 52.037 -0.130 0.000 0.620 158 A CB -1.478 17.443 19.000 -0.131 0.000 0.822 158 A HN 0.129 nan 8.150 nan 0.000 0.443 159 I N -2.327 118.197 120.570 -0.076 0.000 2.252 159 I HA -0.182 3.988 4.170 0.000 0.000 0.245 159 I C 2.193 178.348 176.117 0.063 0.000 1.102 159 I CA 1.258 62.568 61.300 0.016 0.000 1.385 159 I CB -0.292 37.729 38.000 0.035 0.000 1.064 159 I HN 0.341 nan 8.210 nan 0.000 0.414 160 F N 1.651 121.526 119.950 -0.126 0.000 2.699 160 F HA -0.164 4.363 4.527 0.000 0.000 0.298 160 F C 2.399 178.186 175.800 -0.021 0.000 1.154 160 F CA 0.781 58.749 58.000 -0.053 0.000 1.457 160 F CB -0.197 38.765 39.000 -0.063 0.000 1.106 160 F HN 0.064 nan 8.300 nan 0.000 0.585 161 Q N 0.858 120.709 119.800 0.084 0.000 2.062 161 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 161 Q C 2.381 178.364 176.000 -0.028 0.000 0.996 161 Q CA 2.938 58.767 55.803 0.044 0.000 0.859 161 Q CB -0.720 28.032 28.738 0.022 0.000 0.920 161 Q HN 0.442 nan 8.270 nan 0.000 0.415 162 S N -0.999 114.661 115.700 -0.066 0.000 2.353 162 S HA -0.213 4.257 4.470 0.000 0.000 0.222 162 S C 2.234 176.733 174.600 -0.169 0.000 1.035 162 S CA 1.662 59.806 58.200 -0.094 0.000 1.025 162 S CB -1.181 61.971 63.200 -0.081 0.000 0.902 162 S HN 0.428 nan 8.310 nan 0.000 0.440 163 S N 0.962 116.470 115.700 -0.321 0.000 2.368 163 S HA -0.111 4.359 4.470 0.000 0.000 0.225 163 S C 1.907 176.255 174.600 -0.420 0.000 1.030 163 S CA 1.656 59.553 58.200 -0.506 0.000 0.999 163 S CB -0.613 61.971 63.200 -1.027 0.000 0.844 163 S HN 0.558 nan 8.310 nan 0.000 0.459 164 M N 1.675 121.079 119.600 -0.326 0.000 2.065 164 M HA -0.085 4.395 4.480 0.000 0.000 0.259 164 M C 2.001 178.288 176.300 -0.021 0.000 1.069 164 M CA 2.349 57.647 55.300 -0.004 0.000 1.110 164 M CB -1.449 31.294 32.600 0.239 0.000 1.328 164 M HN 0.338 nan 8.290 nan 0.000 0.405 165 T N 0.687 115.222 114.554 -0.032 0.000 2.624 165 T HA -0.257 4.093 4.350 0.000 0.000 0.268 165 T C 1.851 176.509 174.700 -0.070 0.000 1.041 165 T CA 1.988 64.070 62.100 -0.030 0.000 1.159 165 T CB -0.596 68.255 68.868 -0.029 0.000 0.863 165 T HN 0.484 nan 8.240 nan 0.000 0.434 166 K N 1.192 121.528 120.400 -0.107 0.000 2.032 166 K HA -0.081 4.239 4.320 0.000 0.000 0.209 166 K C 2.095 178.555 176.600 -0.232 0.000 1.048 166 K CA 1.523 57.721 56.287 -0.148 0.000 0.927 166 K CB -0.428 31.986 32.500 -0.143 0.000 0.712 166 K HN 0.387 nan 8.250 nan 0.000 0.441 167 I N 1.390 121.834 120.570 -0.210 0.000 3.334 167 I HA -0.147 4.023 4.170 0.000 0.000 0.282 167 I C 1.701 177.732 176.117 -0.145 0.000 1.313 167 I CA 0.326 61.466 61.300 -0.267 0.000 1.396 167 I CB 0.036 37.981 38.000 -0.091 0.000 1.054 167 I HN 0.177 nan 8.210 nan 0.000 0.495 168 L N -0.635 120.530 121.223 -0.096 0.000 2.500 168 L HA 0.059 4.399 4.340 0.000 0.000 0.219 168 L C 2.337 179.183 176.870 -0.040 0.000 1.057 168 L CA 0.197 55.014 54.840 -0.038 0.000 0.854 168 L CB -0.076 41.978 42.059 -0.009 0.000 1.078 168 L HN 0.000 nan 8.230 nan 0.000 0.480 169 E N 0.903 121.059 120.200 -0.073 0.000 2.164 169 E HA -0.237 4.114 4.350 0.000 0.000 0.206 169 E C -0.754 175.835 176.600 -0.019 0.000 1.032 169 E CA 2.049 58.418 56.400 -0.053 0.000 0.832 169 E CB -1.184 28.472 29.700 -0.073 0.000 0.742 169 E HN 0.304 nan 8.360 nan 0.000 0.460 170 P HA -0.100 nan 4.420 nan 0.000 0.217 170 P C 1.176 178.527 177.300 0.087 0.000 1.150 170 P CA 0.954 64.132 63.100 0.131 0.000 0.832 170 P CB -0.098 31.819 31.700 0.361 0.000 0.787 171 F N 0.629 120.438 119.950 -0.236 0.000 2.187 171 F HA -0.038 4.489 4.527 0.000 0.000 0.295 171 F C 2.041 177.743 175.800 -0.162 0.000 1.091 171 F CA 1.449 59.249 58.000 -0.333 0.000 1.308 171 F CB -0.291 38.311 39.000 -0.664 0.000 1.030 171 F HN -0.281 nan 8.300 nan 0.000 0.487 172 K N 0.397 120.819 120.400 0.037 0.000 2.063 172 K HA -0.246 4.074 4.320 0.000 0.000 0.208 172 K C 2.401 178.969 176.600 -0.054 0.000 1.048 172 K CA 2.017 58.305 56.287 0.002 0.000 0.928 172 K CB -0.376 32.130 32.500 0.010 0.000 0.713 172 K HN 0.281 nan 8.250 nan 0.000 0.442 173 K N 0.679 121.048 120.400 -0.051 0.000 1.984 173 K HA -0.169 4.151 4.320 0.000 0.000 0.209 173 K C 2.325 178.874 176.600 -0.085 0.000 1.046 173 K CA 1.978 58.234 56.287 -0.051 0.000 0.934 173 K CB -1.715 30.772 32.500 -0.022 0.000 0.717 173 K HN 0.394 nan 8.250 nan 0.000 0.438 174 Q N 1.103 120.831 119.800 -0.120 0.000 2.226 174 Q HA -0.040 4.300 4.340 0.000 0.000 0.204 174 Q C 0.865 176.734 176.000 -0.218 0.000 0.975 174 Q CA 1.271 56.982 55.803 -0.154 0.000 0.866 174 Q CB -0.366 28.274 28.738 -0.163 0.000 0.915 174 Q HN 0.739 nan 8.270 nan 0.000 0.440 175 N N -0.091 118.435 118.700 -0.289 0.000 2.696 175 N HA 0.244 4.984 4.740 0.000 0.000 0.246 175 N C -2.478 172.951 175.510 -0.135 0.000 1.057 175 N CA -1.256 51.635 53.050 -0.264 0.000 0.867 175 N CB 2.253 40.461 38.487 -0.465 0.000 1.141 175 N HN 0.131 nan 8.380 nan 0.000 0.517 176 P HA -0.015 nan 4.420 nan 0.000 0.216 176 P C 0.301 177.578 177.300 -0.039 0.000 1.154 176 P CA 0.809 63.877 63.100 -0.053 0.000 0.857 176 P CB 0.168 31.838 31.700 -0.049 0.000 0.787 177 D N 0.412 120.787 120.400 -0.041 0.000 2.826 177 D HA 0.021 4.661 4.640 0.000 0.000 0.247 177 D C -0.051 176.237 176.300 -0.019 0.000 1.238 177 D CA 0.308 54.288 54.000 -0.032 0.000 0.894 177 D CB -1.117 39.663 40.800 -0.034 0.000 1.100 177 D HN 0.201 nan 8.370 nan 0.000 0.453 178 I N 0.284 120.851 120.570 -0.005 0.000 2.571 178 I HA 0.127 4.297 4.170 0.000 0.000 0.289 178 I C -0.434 175.702 176.117 0.032 0.000 1.115 178 I CA -1.229 60.089 61.300 0.029 0.000 1.045 178 I CB 2.458 40.509 38.000 0.086 0.000 1.238 178 I HN -0.116 nan 8.210 nan 0.000 0.424 179 V N 4.584 124.510 119.914 0.021 0.000 2.644 179 V HA 0.645 4.765 4.120 0.000 0.000 0.295 179 V C -0.276 175.859 176.094 0.069 0.000 1.053 179 V CA -0.499 61.810 62.300 0.016 0.000 0.987 179 V CB 1.653 33.454 31.823 -0.036 0.000 1.006 179 V HN 0.532 nan 8.190 nan 0.000 0.472 180 I N 4.149 124.772 120.570 0.088 0.000 2.497 180 I HA 0.397 4.567 4.170 0.000 0.000 0.284 180 I C -1.332 174.927 176.117 0.237 0.000 1.060 180 I CA -0.333 61.057 61.300 0.151 0.000 1.071 180 I CB 1.682 39.752 38.000 0.116 0.000 1.216 180 I HN 0.723 nan 8.210 nan 0.000 0.442 181 Y N 5.718 126.098 120.300 0.133 0.000 2.420 181 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 181 Y C -0.405 175.669 175.900 0.289 0.000 1.094 181 Y CA -1.187 57.007 58.100 0.156 0.000 1.126 181 Y CB 1.683 40.193 38.460 0.083 0.000 1.217 181 Y HN 0.508 nan 8.280 nan 0.000 0.462 182 Q N 5.787 125.614 119.800 0.045 0.000 2.523 182 Q HA 0.209 4.549 4.340 0.000 0.000 0.251 182 Q C -2.233 173.660 176.000 -0.179 0.000 1.033 182 Q CA -0.607 55.204 55.803 0.013 0.000 0.746 182 Q CB 0.535 29.336 28.738 0.106 0.000 1.189 182 Q HN 0.705 nan 8.270 nan 0.000 0.508 183 Y N 5.330 125.482 120.300 -0.247 0.000 2.417 183 Y HA 0.353 4.903 4.550 0.000 0.000 0.336 183 Y C 0.092 176.061 175.900 0.115 0.000 0.961 183 Y CA -0.180 57.802 58.100 -0.196 0.000 1.215 183 Y CB 0.469 38.759 38.460 -0.283 0.000 1.120 183 Y HN 0.947 nan 8.280 nan 0.000 0.499 184 M N 1.641 121.117 119.600 -0.207 0.000 7.319 184 M HA -0.352 4.128 4.480 0.000 0.000 0.182 184 M C 0.335 176.733 176.300 0.165 0.000 0.480 184 M CA 2.041 57.321 55.300 -0.032 0.000 1.311 184 M CB -0.652 31.985 32.600 0.063 0.000 0.421 184 M HN 0.668 nan 8.290 nan 0.000 0.539 185 D N 1.457 121.962 120.400 0.176 0.000 2.332 185 D HA 0.138 4.778 4.640 0.000 0.000 0.244 185 D C -0.554 175.740 176.300 -0.009 0.000 1.136 185 D CA 0.645 54.666 54.000 0.035 0.000 0.884 185 D CB -0.669 40.087 40.800 -0.072 0.000 0.906 185 D HN 0.364 nan 8.370 nan 0.000 0.520 186 D N 0.560 121.007 120.400 0.078 0.000 2.619 186 D HA 0.346 4.986 4.640 0.000 0.000 0.241 186 D C -0.484 175.787 176.300 -0.049 0.000 1.087 186 D CA -0.647 53.328 54.000 -0.042 0.000 0.851 186 D CB 2.723 43.477 40.800 -0.076 0.000 1.474 186 D HN -0.037 nan 8.370 nan 0.000 0.478 187 L N 2.149 123.274 121.223 -0.164 0.000 2.313 187 L HA 0.351 4.691 4.340 0.000 0.000 0.283 187 L C -1.486 175.286 176.870 -0.164 0.000 1.013 187 L CA -0.581 54.236 54.840 -0.038 0.000 0.816 187 L CB 0.856 42.909 42.059 -0.011 0.000 1.236 187 L HN 0.263 nan 8.230 nan 0.000 0.419 188 Y N 4.126 124.496 120.300 0.116 0.000 2.331 188 Y HA 0.562 5.112 4.550 0.000 0.000 0.338 188 Y C -0.283 175.683 175.900 0.109 0.000 0.992 188 Y CA -0.862 57.316 58.100 0.131 0.000 1.121 188 Y CB 1.629 40.197 38.460 0.179 0.000 1.184 188 Y HN 0.184 nan 8.280 nan 0.000 0.469 189 V N 2.414 122.441 119.914 0.189 0.000 2.444 189 V HA 0.830 4.950 4.120 0.000 0.000 0.294 189 V C 0.218 176.394 176.094 0.136 0.000 1.022 189 V CA -0.898 61.491 62.300 0.148 0.000 0.850 189 V CB 1.371 33.264 31.823 0.116 0.000 0.992 189 V HN 0.923 nan 8.190 nan 0.000 0.426 190 G N 2.569 111.416 108.800 0.078 0.000 2.452 190 G HA2 0.759 4.719 3.960 0.000 0.000 0.324 190 G HA3 0.759 4.719 3.960 0.000 0.000 0.324 190 G C -0.510 174.363 174.900 -0.044 0.000 1.214 190 G CA -0.317 44.774 45.100 -0.016 0.000 0.947 190 G HN 1.065 nan 8.290 nan 0.000 0.478 191 S N -0.137 115.468 115.700 -0.158 0.000 2.556 191 S HA 0.448 4.918 4.470 0.000 0.000 0.271 191 S C -0.751 173.742 174.600 -0.179 0.000 1.135 191 S CA -0.784 57.335 58.200 -0.136 0.000 0.858 191 S CB 2.330 65.483 63.200 -0.078 0.000 1.114 191 S HN 0.343 nan 8.310 nan 0.000 0.468 192 D N 0.737 121.072 120.400 -0.107 0.000 2.363 192 D HA 0.279 4.919 4.640 0.000 0.000 0.214 192 D C 0.228 176.489 176.300 -0.066 0.000 1.093 192 D CA -0.058 53.887 54.000 -0.093 0.000 0.837 192 D CB 0.010 40.769 40.800 -0.068 0.000 0.948 192 D HN 0.607 nan 8.370 nan 0.000 0.507 193 L N -0.563 120.625 121.223 -0.058 0.000 2.360 193 L HA 0.576 4.916 4.340 0.000 0.000 0.271 193 L C 0.479 177.345 176.870 -0.005 0.000 1.057 193 L CA -1.415 53.417 54.840 -0.014 0.000 0.803 193 L CB 0.680 42.751 42.059 0.020 0.000 1.207 193 L HN -0.110 nan 8.230 nan 0.000 0.445 194 E N 0.993 121.208 120.200 0.026 0.000 2.428 194 E HA 0.033 4.383 4.350 0.000 0.000 0.257 194 E C 0.947 177.610 176.600 0.106 0.000 1.197 194 E CA -0.361 56.070 56.400 0.051 0.000 0.974 194 E CB 0.737 30.465 29.700 0.047 0.000 0.976 194 E HN 0.645 nan 8.360 nan 0.000 0.463 195 I N 2.043 122.691 120.570 0.130 0.000 2.094 195 I HA -0.320 3.850 4.170 0.000 0.000 0.236 195 I C 1.988 178.194 176.117 0.149 0.000 1.016 195 I CA 2.930 64.338 61.300 0.180 0.000 1.294 195 I CB -1.042 37.053 38.000 0.159 0.000 1.006 195 I HN 0.811 nan 8.210 nan 0.000 0.397 196 G N -0.687 108.172 108.800 0.098 0.000 2.553 196 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 196 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 196 G C 1.569 176.511 174.900 0.071 0.000 1.195 196 G CA 0.998 46.140 45.100 0.070 0.000 0.779 196 G HN 0.569 nan 8.290 nan 0.000 0.577 197 Q N -0.491 119.357 119.800 0.080 0.000 2.135 197 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 197 Q C 2.217 178.285 176.000 0.113 0.000 0.981 197 Q CA 1.505 57.355 55.803 0.079 0.000 0.856 197 Q CB -0.392 28.388 28.738 0.069 0.000 0.902 197 Q HN 0.833 nan 8.270 nan 0.000 0.425 198 H N 0.109 119.198 119.070 0.030 0.000 2.363 198 H HA 0.013 4.570 4.556 0.000 0.000 0.301 198 H C 1.944 177.295 175.328 0.038 0.000 1.074 198 H CA 0.851 56.917 56.048 0.030 0.000 1.354 198 H CB 0.347 30.118 29.762 0.015 0.000 1.397 198 H HN 0.107 nan 8.280 nan 0.000 0.516 199 R N 0.004 120.432 120.500 -0.120 0.000 2.081 199 R HA -0.096 4.244 4.340 0.000 0.000 0.235 199 R C 2.600 178.844 176.300 -0.095 0.000 1.131 199 R CA 1.995 57.994 56.100 -0.168 0.000 0.960 199 R CB -0.300 29.972 30.300 -0.046 0.000 0.856 199 R HN 0.502 nan 8.270 nan 0.000 0.436 200 T N -0.990 113.550 114.554 -0.023 0.000 2.915 200 T HA -0.092 4.258 4.350 0.000 0.000 0.269 200 T C 1.774 176.494 174.700 0.034 0.000 1.071 200 T CA 1.071 63.177 62.100 0.010 0.000 1.132 200 T CB -0.007 68.878 68.868 0.028 0.000 0.878 200 T HN -0.006 nan 8.240 nan 0.000 0.479 201 K N 0.609 121.028 120.400 0.032 0.000 2.228 201 K HA 0.209 4.529 4.320 0.000 0.000 0.202 201 K C 1.913 178.580 176.600 0.111 0.000 1.051 201 K CA 0.447 56.800 56.287 0.110 0.000 0.960 201 K CB -0.412 32.167 32.500 0.132 0.000 0.743 201 K HN 0.294 nan 8.250 nan 0.000 0.458 202 I N 1.057 121.590 120.570 -0.061 0.000 2.277 202 I HA -0.122 4.048 4.170 0.000 0.000 0.243 202 I C 1.863 177.940 176.117 -0.067 0.000 1.094 202 I CA 1.065 62.299 61.300 -0.111 0.000 1.393 202 I CB -0.927 36.928 38.000 -0.242 0.000 1.078 202 I HN 0.224 nan 8.210 nan 0.000 0.417 203 E N 0.787 120.962 120.200 -0.042 0.000 2.171 203 E HA -0.273 4.077 4.350 0.000 0.000 0.197 203 E C 2.021 178.636 176.600 0.024 0.000 0.997 203 E CA 1.189 57.580 56.400 -0.014 0.000 0.810 203 E CB -0.066 29.634 29.700 0.001 0.000 0.738 203 E HN 0.521 nan 8.360 nan 0.000 0.467 204 E N -0.012 120.238 120.200 0.083 0.000 2.031 204 E HA -0.178 4.172 4.350 0.000 0.000 0.193 204 E C 2.105 178.760 176.600 0.091 0.000 0.994 204 E CA 0.728 57.248 56.400 0.200 0.000 0.800 204 E CB -0.077 29.852 29.700 0.382 0.000 0.752 204 E HN 0.056 nan 8.360 nan 0.000 0.447 205 L N 1.318 122.389 121.223 -0.254 0.000 2.046 205 L HA -0.156 4.184 4.340 0.000 0.000 0.208 205 L C 2.082 178.789 176.870 -0.270 0.000 1.077 205 L CA 1.715 56.072 54.840 -0.804 0.000 0.747 205 L CB -0.399 41.113 42.059 -0.912 0.000 0.896 205 L HN 0.013 nan 8.230 nan 0.000 0.432 206 R N -0.959 119.458 120.500 -0.138 0.000 2.083 206 R HA -0.227 4.114 4.340 0.000 0.000 0.237 206 R C 2.325 178.628 176.300 0.004 0.000 1.137 206 R CA 1.925 57.990 56.100 -0.059 0.000 0.951 206 R CB -0.483 29.788 30.300 -0.047 0.000 0.851 206 R HN 0.431 nan 8.270 nan 0.000 0.434 207 Q N -0.505 119.316 119.800 0.035 0.000 2.030 207 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 207 Q C 2.172 178.250 176.000 0.129 0.000 0.986 207 Q CA 1.724 57.572 55.803 0.075 0.000 0.843 207 Q CB -0.296 28.499 28.738 0.095 0.000 0.904 207 Q HN 0.429 nan 8.270 nan 0.000 0.420 208 H N 0.211 119.320 119.070 0.065 0.000 2.289 208 H HA -0.186 4.370 4.556 0.000 0.000 0.294 208 H C 1.900 177.338 175.328 0.182 0.000 1.095 208 H CA 1.951 58.095 56.048 0.160 0.000 1.256 208 H CB -0.215 29.601 29.762 0.090 0.000 1.359 208 H HN 0.247 nan 8.280 nan 0.000 0.487 209 L N -0.080 121.278 121.223 0.226 0.000 1.976 209 L HA -0.219 4.121 4.340 0.000 0.000 0.209 209 L C 2.949 179.896 176.870 0.129 0.000 1.071 209 L CA 1.000 55.941 54.840 0.169 0.000 0.746 209 L CB -0.554 41.550 42.059 0.075 0.000 0.890 209 L HN 0.229 nan 8.230 nan 0.000 0.432 210 L N -0.143 121.128 121.223 0.080 0.000 2.127 210 L HA -0.203 4.137 4.340 0.000 0.000 0.211 210 L C 2.698 179.596 176.870 0.046 0.000 1.089 210 L CA 1.648 56.520 54.840 0.054 0.000 0.757 210 L CB -0.588 41.489 42.059 0.030 0.000 0.899 210 L HN 0.106 nan 8.230 nan 0.000 0.434 211 R N -1.870 118.655 120.500 0.042 0.000 2.075 211 R HA -0.190 4.150 4.340 0.000 0.000 0.230 211 R C 1.500 177.768 176.300 -0.054 0.000 1.140 211 R CA 1.963 58.041 56.100 -0.037 0.000 0.928 211 R CB -0.662 29.593 30.300 -0.074 0.000 0.834 211 R HN 0.374 nan 8.270 nan 0.000 0.429 212 W N 0.914 122.139 121.300 -0.124 0.000 3.435 212 W HA 0.146 4.806 4.660 0.000 0.000 0.303 212 W C 0.347 176.854 176.519 -0.020 0.000 1.297 212 W CA 0.675 57.960 57.345 -0.099 0.000 1.638 212 W CB -0.007 29.348 29.460 -0.176 0.000 1.015 212 W HN 0.316 nan 8.180 nan 0.000 0.760 213 G N -0.878 108.019 108.800 0.160 0.000 2.321 213 G HA2 -0.074 3.886 3.960 0.000 0.000 0.339 213 G HA3 -0.074 3.886 3.960 0.000 0.000 0.339 213 G C -0.930 174.031 174.900 0.101 0.000 1.518 213 G CA -1.192 43.995 45.100 0.144 0.000 0.994 213 G HN -0.052 nan 8.290 nan 0.000 0.668 214 L N 1.391 122.667 121.223 0.089 0.000 2.786 214 L HA 0.228 4.568 4.340 0.000 0.000 0.250 214 L C 2.108 179.012 176.870 0.056 0.000 1.151 214 L CA 1.269 56.147 54.840 0.064 0.000 0.910 214 L CB -0.901 41.197 42.059 0.064 0.000 1.082 214 L HN 0.834 nan 8.230 nan 0.000 0.433 215 T N -2.212 112.385 114.554 0.071 0.000 2.825 215 T HA 0.097 4.447 4.350 0.000 0.000 0.270 215 T C 0.440 175.146 174.700 0.010 0.000 0.919 215 T CA -0.302 61.819 62.100 0.035 0.000 1.159 215 T CB -0.665 68.252 68.868 0.083 0.000 0.889 215 T HN 0.261 nan 8.240 nan 0.000 0.565 216 T N 7.500 122.044 114.554 -0.016 0.000 2.781 216 T HA 0.359 4.709 4.350 0.000 0.000 0.305 216 T C -2.306 172.368 174.700 -0.044 0.000 1.001 216 T CA -1.331 60.757 62.100 -0.020 0.000 0.950 216 T CB 0.948 69.810 68.868 -0.009 0.000 0.955 216 T HN 0.483 nan 8.240 nan 0.000 0.471 217 P HA 0.228 nan 4.420 nan 0.000 0.274 217 P C -0.621 176.647 177.300 -0.052 0.000 1.291 217 P CA -0.487 62.577 63.100 -0.060 0.000 0.815 217 P CB 0.269 31.933 31.700 -0.059 0.000 0.897 218 D N 3.561 123.927 120.400 -0.057 0.000 2.533 218 D HA -0.035 4.605 4.640 0.000 0.000 0.236 218 D C 0.725 176.993 176.300 -0.053 0.000 1.137 218 D CA 0.713 54.683 54.000 -0.050 0.000 0.867 218 D CB 0.380 41.149 40.800 -0.052 0.000 1.170 218 D HN 0.120 nan 8.370 nan 0.000 0.474 219 K N 1.415 121.789 120.400 -0.043 0.000 2.585 219 K HA -0.093 4.227 4.320 0.000 0.000 0.271 219 K C 0.250 176.819 176.600 -0.051 0.000 0.994 219 K CA 0.736 56.998 56.287 -0.042 0.000 1.085 219 K CB -0.357 32.122 32.500 -0.034 0.000 0.802 219 K HN 0.495 nan 8.250 nan 0.000 0.476 220 K N 1.136 121.510 120.400 -0.043 0.000 2.201 220 K HA 0.547 4.867 4.320 0.000 0.000 0.278 220 K C 0.364 176.944 176.600 -0.034 0.000 1.027 220 K CA 0.374 56.635 56.287 -0.044 0.000 0.909 220 K CB 0.217 32.696 32.500 -0.035 0.000 1.062 220 K HN 0.943 nan 8.250 nan 0.000 0.465 221 H N -1.583 117.465 119.070 -0.037 0.000 2.981 221 H HA 0.833 5.389 4.556 0.000 0.000 0.327 221 H C -0.014 175.313 175.328 -0.001 0.000 1.342 221 H CA 0.163 56.202 56.048 -0.015 0.000 1.123 221 H CB 0.030 29.778 29.762 -0.024 0.000 1.851 221 H HN 1.305 nan 8.280 nan 0.000 0.531 222 Q N -0.981 118.850 119.800 0.052 0.000 2.166 222 Q HA 0.922 5.262 4.340 0.000 0.000 0.226 222 Q C 0.835 176.856 176.000 0.036 0.000 0.989 222 Q CA 1.169 57.032 55.803 0.100 0.000 0.966 222 Q CB 0.302 29.232 28.738 0.319 0.000 1.173 222 Q HN 2.024 nan 8.270 nan 0.000 0.509 223 K N -0.919 119.461 120.400 -0.033 0.000 2.928 223 K HA 0.215 4.535 4.320 0.000 0.000 0.279 223 K C 0.489 176.933 176.600 -0.260 0.000 2.573 223 K CA 0.566 56.786 56.287 -0.112 0.000 1.413 223 K CB -0.632 31.818 32.500 -0.082 0.000 2.824 223 K HN 0.798 nan 8.250 nan 0.000 0.352 224 E N 1.955 122.025 120.200 -0.218 0.000 2.455 224 E HA 0.093 4.443 4.350 0.000 0.000 0.259 224 E C -1.563 174.786 176.600 -0.418 0.000 1.245 224 E CA -0.755 55.507 56.400 -0.231 0.000 1.013 224 E CB 0.087 29.721 29.700 -0.110 0.000 0.978 224 E HN 0.299 nan 8.360 nan 0.000 0.479 225 P HA -0.131 nan 4.420 nan 0.000 0.214 225 P C -1.383 175.775 177.300 -0.237 0.000 1.169 225 P CA 1.882 64.815 63.100 -0.278 0.000 0.908 225 P CB -1.365 30.269 31.700 -0.111 0.000 0.791 226 P HA 0.172 nan 4.420 nan 0.000 0.214 226 P C -0.593 176.774 177.300 0.112 0.000 1.807 226 P CA -0.942 62.184 63.100 0.044 0.000 0.921 226 P CB -1.201 30.526 31.700 0.045 0.000 1.835 227 F N 0.366 120.327 119.950 0.018 0.000 1.851 227 F HA -0.262 4.265 4.527 0.000 0.000 0.369 227 F C 1.244 177.053 175.800 0.015 0.000 0.894 227 F CA 0.414 58.422 58.000 0.013 0.000 0.819 227 F CB -0.821 38.184 39.000 0.007 0.000 0.680 227 F HN 0.120 nan 8.300 nan 0.000 0.605 228 L N 1.693 123.004 121.223 0.147 0.000 2.472 228 L HA 0.878 5.218 4.340 0.000 0.000 0.256 228 L C 0.774 177.697 176.870 0.089 0.000 1.111 228 L CA -0.040 54.859 54.840 0.099 0.000 0.800 228 L CB -0.194 41.898 42.059 0.055 0.000 1.286 228 L HN 0.592 nan 8.230 nan 0.000 0.479 229 W N -1.094 120.236 121.300 0.049 0.000 3.900 229 W HA 0.687 5.347 4.660 0.000 0.000 0.186 229 W C 0.460 176.975 176.519 -0.007 0.000 1.082 229 W CA 0.423 57.784 57.345 0.027 0.000 1.537 229 W CB 0.096 29.574 29.460 0.031 0.000 0.639 229 W HN 0.810 nan 8.180 nan 0.000 0.912 230 M N 1.013 120.605 119.600 -0.013 0.000 2.183 230 M HA 0.762 5.242 4.480 0.000 0.000 0.277 230 M C 0.544 176.820 176.300 -0.040 0.000 0.995 230 M CA -0.115 55.163 55.300 -0.036 0.000 0.969 230 M CB 0.886 33.464 32.600 -0.037 0.000 1.659 230 M HN 2.291 nan 8.290 nan 0.000 0.462 231 G N 1.053 109.813 108.800 -0.068 0.000 2.901 231 G HA2 -0.005 3.955 3.960 0.000 0.000 0.654 231 G HA3 -0.005 3.955 3.960 0.000 0.000 0.654 231 G C -0.704 174.197 174.900 0.001 0.000 1.550 231 G CA -0.291 44.778 45.100 -0.051 0.000 0.978 231 G HN 2.100 nan 8.290 nan 0.000 0.566 232 Y N 1.625 121.929 120.300 0.007 0.000 2.624 232 Y HA 0.322 4.872 4.550 0.000 0.000 0.354 232 Y C 1.345 177.293 175.900 0.079 0.000 1.051 232 Y CA -0.171 57.958 58.100 0.047 0.000 1.377 232 Y CB 0.459 38.945 38.460 0.043 0.000 1.168 232 Y HN 0.442 nan 8.280 nan 0.000 0.525 233 E N 5.675 126.059 120.200 0.308 0.000 1.924 233 E HA 0.219 4.569 4.350 0.000 0.000 0.261 233 E C -0.517 176.208 176.600 0.209 0.000 1.088 233 E CA -0.214 56.313 56.400 0.213 0.000 0.909 233 E CB 0.320 30.154 29.700 0.224 0.000 1.112 233 E HN 0.556 nan 8.360 nan 0.000 0.425 234 L N 1.687 122.980 121.223 0.115 0.000 2.468 234 L HA 0.323 4.663 4.340 0.000 0.000 0.254 234 L C 0.076 176.784 176.870 -0.270 0.000 1.171 234 L CA -0.496 54.418 54.840 0.122 0.000 0.809 234 L CB 0.266 42.422 42.059 0.162 0.000 1.155 234 L HN 0.507 nan 8.230 nan 0.000 0.473 235 H N -0.080 118.684 119.070 -0.510 0.000 2.596 235 H HA 0.159 4.715 4.556 0.000 0.000 0.240 235 H C -2.095 172.486 175.328 -1.245 0.000 1.406 235 H CA -1.043 54.627 56.048 -0.631 0.000 1.504 235 H CB 0.385 29.980 29.762 -0.278 0.000 1.688 235 H HN 0.339 nan 8.280 nan 0.000 0.546 236 P HA -0.010 nan 4.420 nan 0.000 0.269 236 P C 0.691 177.710 177.300 -0.469 0.000 1.376 236 P CA 0.925 63.239 63.100 -1.309 0.000 0.775 236 P CB -0.430 30.722 31.700 -0.914 0.000 1.345 237 D N -0.387 119.823 120.400 -0.317 0.000 2.349 237 D HA 0.100 4.740 4.640 0.000 0.000 0.215 237 D C 1.689 177.979 176.300 -0.017 0.000 1.016 237 D CA 0.885 54.811 54.000 -0.123 0.000 0.870 237 D CB -0.284 40.465 40.800 -0.085 0.000 0.917 237 D HN 0.332 nan 8.370 nan 0.000 0.524 238 K N -0.582 119.850 120.400 0.053 0.000 2.564 238 K HA 0.308 4.628 4.320 0.000 0.000 0.201 238 K C 0.610 177.498 176.600 0.480 0.000 1.086 238 K CA -0.648 55.773 56.287 0.223 0.000 1.062 238 K CB -1.379 31.253 32.500 0.218 0.000 0.849 238 K HN 0.636 nan 8.250 nan 0.000 0.529 239 W N 3.189 124.502 121.300 0.022 0.000 2.888 239 W HA 0.098 4.758 4.660 0.000 0.000 0.412 239 W C -0.331 176.191 176.519 0.005 0.000 0.916 239 W CA 0.333 57.689 57.345 0.019 0.000 2.070 239 W CB 0.031 29.486 29.460 -0.009 0.000 0.838 239 W HN 0.372 nan 8.180 nan 0.000 0.717 240 T N -2.311 112.364 114.554 0.203 0.000 2.932 240 T HA 0.745 5.095 4.350 0.000 0.000 0.318 240 T C -0.443 174.298 174.700 0.069 0.000 1.265 240 T CA -0.898 61.262 62.100 0.100 0.000 1.036 240 T CB 1.593 70.510 68.868 0.083 0.000 1.209 240 T HN -0.070 nan 8.240 nan 0.000 0.484 241 V N -1.444 118.492 119.914 0.037 0.000 3.301 241 V HA 0.940 5.060 4.120 0.000 0.000 0.291 241 V C -1.224 174.887 176.094 0.028 0.000 1.549 241 V CA -0.751 61.566 62.300 0.029 0.000 1.061 241 V CB 1.185 33.015 31.823 0.012 0.000 1.154 241 V HN 1.387 nan 8.190 nan 0.000 0.466 242 Q N 1.388 121.210 119.800 0.037 0.000 2.932 242 Q HA 0.658 4.999 4.340 0.000 0.000 0.248 242 Q C -2.361 173.667 176.000 0.047 0.000 0.982 242 Q CA -0.665 55.171 55.803 0.056 0.000 0.730 242 Q CB 0.590 29.371 28.738 0.071 0.000 1.249 242 Q HN 0.875 nan 8.270 nan 0.000 0.476 243 P HA 0.049 nan 4.420 nan 0.000 0.247 243 P C 1.038 178.360 177.300 0.036 0.000 1.225 243 P CA -0.087 63.022 63.100 0.014 0.000 0.768 243 P CB 0.247 31.933 31.700 -0.023 0.000 1.020 244 I N -0.376 120.227 120.570 0.056 0.000 2.045 244 I HA -0.169 4.001 4.170 0.000 0.000 0.233 244 I C 0.671 176.841 176.117 0.089 0.000 1.048 244 I CA 1.201 62.539 61.300 0.063 0.000 1.313 244 I CB -1.264 36.780 38.000 0.074 0.000 1.043 244 I HN -0.199 nan 8.210 nan 0.000 0.393 245 V N 2.535 122.504 119.914 0.092 0.000 4.273 245 V HA -0.234 3.886 4.120 0.000 0.000 0.450 245 V C 0.129 176.289 176.094 0.110 0.000 0.683 245 V CA 0.099 62.465 62.300 0.110 0.000 1.815 245 V CB -1.760 30.156 31.823 0.155 0.000 2.190 245 V HN 0.215 nan 8.190 nan 0.000 0.492 246 L N 6.426 127.685 121.223 0.060 0.000 2.439 246 L HA 0.483 4.823 4.340 0.000 0.000 0.261 246 L C -1.278 175.583 176.870 -0.016 0.000 1.153 246 L CA -1.699 53.155 54.840 0.023 0.000 0.808 246 L CB 0.873 42.932 42.059 0.000 0.000 1.126 246 L HN 0.415 nan 8.230 nan 0.000 0.460 247 P HA 0.045 nan 4.420 nan 0.000 0.264 247 P C -0.487 176.722 177.300 -0.152 0.000 1.236 247 P CA -0.223 62.795 63.100 -0.136 0.000 0.811 247 P CB 0.423 32.019 31.700 -0.172 0.000 0.840 248 E N 2.092 122.217 120.200 -0.125 0.000 2.512 248 E HA 0.037 4.387 4.350 0.000 0.000 0.195 248 E C 1.498 177.986 176.600 -0.186 0.000 1.083 248 E CA 0.736 57.062 56.400 -0.123 0.000 0.873 248 E CB -0.533 29.132 29.700 -0.060 0.000 0.897 248 E HN 0.474 nan 8.360 nan 0.000 0.514 249 K N 0.098 120.332 120.400 -0.276 0.000 2.868 249 K HA 0.194 4.514 4.320 0.000 0.000 0.197 249 K C 1.113 177.202 176.600 -0.853 0.000 1.543 249 K CA 0.437 56.466 56.287 -0.430 0.000 1.212 249 K CB -1.023 31.412 32.500 -0.109 0.000 1.840 249 K HN 0.164 nan 8.250 nan 0.000 0.571 250 D N 1.387 121.530 120.400 -0.427 0.000 2.540 250 D HA 0.462 5.102 4.640 0.000 0.000 0.237 250 D C -0.072 176.027 176.300 -0.335 0.000 1.181 250 D CA 0.564 54.392 54.000 -0.287 0.000 1.119 250 D CB -0.599 40.126 40.800 -0.125 0.000 1.119 250 D HN 0.311 nan 8.370 nan 0.000 0.498 251 S N 0.181 115.532 115.700 -0.582 0.000 2.606 251 S HA 0.248 4.718 4.470 0.000 0.000 0.156 251 S C -0.008 174.354 174.600 -0.397 0.000 1.308 251 S CA -0.708 57.255 58.200 -0.394 0.000 1.228 251 S CB -0.052 62.919 63.200 -0.382 0.000 1.568 251 S HN 0.730 nan 8.310 nan 0.000 0.397 252 W N 1.361 122.647 121.300 -0.024 0.000 3.638 252 W HA 0.149 4.809 4.660 0.000 0.000 0.226 252 W C 1.243 177.751 176.519 -0.018 0.000 1.065 252 W CA 0.447 57.780 57.345 -0.020 0.000 1.751 252 W CB -0.963 28.483 29.460 -0.022 0.000 0.873 252 W HN 0.431 nan 8.180 nan 0.000 0.786 253 T N -1.240 113.439 114.554 0.208 0.000 2.824 253 T HA 0.328 4.678 4.350 0.000 0.000 0.277 253 T C 1.181 175.919 174.700 0.063 0.000 0.975 253 T CA -0.405 61.762 62.100 0.111 0.000 0.966 253 T CB 1.952 70.871 68.868 0.085 0.000 1.054 253 T HN -0.203 nan 8.240 nan 0.000 0.533 254 V N 1.261 121.201 119.914 0.044 0.000 2.287 254 V HA -0.168 3.953 4.120 0.000 0.000 0.248 254 V C 2.874 178.979 176.094 0.018 0.000 1.053 254 V CA 2.196 64.512 62.300 0.027 0.000 1.027 254 V CB -1.339 30.497 31.823 0.021 0.000 0.646 254 V HN 0.911 nan 8.190 nan 0.000 0.447 255 N N 0.648 119.359 118.700 0.018 0.000 2.084 255 N HA -0.180 4.561 4.740 0.000 0.000 0.190 255 N C 1.478 176.991 175.510 0.006 0.000 1.030 255 N CA 1.754 54.810 53.050 0.011 0.000 0.849 255 N CB -0.407 38.087 38.487 0.011 0.000 1.012 255 N HN 0.478 nan 8.380 nan 0.000 0.423 256 D N -0.020 120.385 120.400 0.009 0.000 2.149 256 D HA -0.104 4.536 4.640 0.000 0.000 0.198 256 D C 1.949 178.237 176.300 -0.019 0.000 0.990 256 D CA 0.782 54.776 54.000 -0.009 0.000 0.839 256 D CB -0.178 40.619 40.800 -0.006 0.000 0.948 256 D HN 0.428 nan 8.370 nan 0.000 0.460 257 I N 0.306 120.871 120.570 -0.009 0.000 2.406 257 I HA -0.201 3.969 4.170 0.000 0.000 0.249 257 I C 2.423 178.536 176.117 -0.006 0.000 1.122 257 I CA 0.717 62.010 61.300 -0.012 0.000 1.431 257 I CB -0.145 37.853 38.000 -0.004 0.000 1.087 257 I HN -0.056 nan 8.210 nan 0.000 0.424 258 Q N 0.963 120.762 119.800 -0.000 0.000 1.993 258 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 258 Q C 2.250 178.251 176.000 0.001 0.000 0.984 258 Q CA 1.744 57.548 55.803 0.002 0.000 0.837 258 Q CB -0.080 28.660 28.738 0.003 0.000 0.902 258 Q HN 0.381 nan 8.270 nan 0.000 0.423 259 K N 0.299 120.698 120.400 -0.001 0.000 2.063 259 K HA -0.191 4.129 4.320 0.000 0.000 0.208 259 K C 2.060 178.662 176.600 0.003 0.000 1.048 259 K CA 1.013 57.300 56.287 0.000 0.000 0.928 259 K CB -0.277 32.222 32.500 -0.002 0.000 0.713 259 K HN 0.059 nan 8.250 nan 0.000 0.442 260 L N 1.038 122.258 121.223 -0.005 0.000 1.978 260 L HA -0.250 4.090 4.340 0.000 0.000 0.218 260 L C 1.999 178.873 176.870 0.006 0.000 1.075 260 L CA 1.711 56.547 54.840 -0.006 0.000 0.767 260 L CB -0.617 41.429 42.059 -0.022 0.000 0.890 260 L HN -0.046 nan 8.230 nan 0.000 0.434 261 V N 0.268 120.185 119.914 0.005 0.000 2.370 261 V HA -0.313 3.807 4.120 0.000 0.000 0.252 261 V C 2.588 178.698 176.094 0.026 0.000 1.068 261 V CA 1.930 64.237 62.300 0.011 0.000 1.061 261 V CB -1.845 29.983 31.823 0.008 0.000 0.656 261 V HN 0.698 nan 8.190 nan 0.000 0.455 262 G N -0.517 108.300 108.800 0.028 0.000 2.402 262 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 262 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 262 G C 1.620 176.567 174.900 0.078 0.000 1.162 262 G CA 0.789 45.915 45.100 0.044 0.000 0.777 262 G HN 0.429 nan 8.290 nan 0.000 0.539 263 K N 0.256 120.694 120.400 0.065 0.000 2.097 263 K HA 0.129 4.450 4.320 0.000 0.000 0.205 263 K C 2.409 179.066 176.600 0.095 0.000 1.050 263 K CA 0.533 56.877 56.287 0.094 0.000 0.938 263 K CB -0.468 32.070 32.500 0.064 0.000 0.718 263 K HN 0.319 nan 8.250 nan 0.000 0.442 264 L N 0.231 121.484 121.223 0.050 0.000 2.141 264 L HA -0.146 4.194 4.340 0.000 0.000 0.209 264 L C 1.975 178.858 176.870 0.021 0.000 1.094 264 L CA 1.142 55.994 54.840 0.021 0.000 0.763 264 L CB -0.418 41.648 42.059 0.012 0.000 0.908 264 L HN 0.256 nan 8.230 nan 0.000 0.437 265 N N -0.625 118.112 118.700 0.062 0.000 2.354 265 N HA -0.210 4.530 4.740 0.000 0.000 0.179 265 N C 1.795 177.377 175.510 0.121 0.000 1.021 265 N CA 0.673 53.764 53.050 0.068 0.000 0.887 265 N CB -0.046 38.492 38.487 0.085 0.000 0.974 265 N HN 0.392 nan 8.380 nan 0.000 0.437 266 W N 0.568 121.824 121.300 -0.073 0.000 2.523 266 W HA 0.101 4.761 4.660 0.000 0.000 0.278 266 W C 1.750 178.189 176.519 -0.134 0.000 1.236 266 W CA 0.768 58.063 57.345 -0.084 0.000 1.306 266 W CB 0.019 29.455 29.460 -0.039 0.000 1.101 266 W HN 0.124 nan 8.180 nan 0.000 0.577 267 A N 0.312 123.054 122.820 -0.130 0.000 2.019 267 A HA -0.171 4.149 4.320 0.000 0.000 0.219 267 A C 1.937 179.316 177.584 -0.341 0.000 1.164 267 A CA 1.929 53.782 52.037 -0.306 0.000 0.644 267 A CB -0.897 17.966 19.000 -0.229 0.000 0.805 267 A HN 0.236 nan 8.150 nan 0.000 0.449 268 S N 0.045 115.591 115.700 -0.256 0.000 2.400 268 S HA -0.192 4.278 4.470 0.000 0.000 0.232 268 S C 1.914 176.293 174.600 -0.369 0.000 1.025 268 S CA 1.291 59.356 58.200 -0.225 0.000 0.993 268 S CB -0.297 62.810 63.200 -0.155 0.000 0.808 268 S HN 0.654 nan 8.310 nan 0.000 0.478 269 Q N -0.168 119.239 119.800 -0.655 0.000 2.364 269 Q HA -0.001 4.339 4.340 0.000 0.000 0.207 269 Q C 1.529 176.991 176.000 -0.897 0.000 0.970 269 Q CA 0.897 56.077 55.803 -1.038 0.000 0.888 269 Q CB -0.157 27.431 28.738 -1.917 0.000 0.951 269 Q HN 0.560 nan 8.270 nan 0.000 0.469 270 I N -2.094 118.141 120.570 -0.559 0.000 3.578 270 I HA -0.065 4.105 4.170 0.000 0.000 0.238 270 I C 0.614 176.752 176.117 0.035 0.000 1.080 270 I CA 0.145 61.309 61.300 -0.226 0.000 1.538 270 I CB -0.094 37.774 38.000 -0.220 0.000 1.477 270 I HN -0.043 nan 8.210 nan 0.000 0.464 271 Y N 2.906 123.119 120.300 -0.145 0.000 2.436 271 Y HA 0.257 4.807 4.550 0.000 0.000 0.343 271 Y C -2.088 173.744 175.900 -0.115 0.000 1.008 271 Y CA -2.604 55.439 58.100 -0.095 0.000 1.241 271 Y CB -0.085 38.335 38.460 -0.067 0.000 1.153 271 Y HN -0.040 nan 8.280 nan 0.000 0.521 272 P HA 0.099 nan 4.420 nan 0.000 0.277 272 P C 0.175 177.472 177.300 -0.006 0.000 1.240 272 P CA 0.043 63.134 63.100 -0.016 0.000 0.798 272 P CB 0.886 32.569 31.700 -0.029 0.000 0.979 273 G N 1.675 110.460 108.800 -0.024 0.000 2.351 273 G HA2 -0.225 3.735 3.960 0.000 0.000 0.297 273 G HA3 -0.225 3.735 3.960 0.000 0.000 0.297 273 G C -0.308 174.589 174.900 -0.005 0.000 1.054 273 G CA -0.389 44.701 45.100 -0.017 0.000 1.123 273 G HN 0.437 nan 8.290 nan 0.000 0.512 274 I N 0.954 121.520 120.570 -0.006 0.000 2.312 274 I HA 0.246 4.416 4.170 0.000 0.000 0.290 274 I C 0.307 176.422 176.117 -0.004 0.000 1.008 274 I CA -0.901 60.401 61.300 0.004 0.000 1.226 274 I CB 1.268 39.273 38.000 0.009 0.000 1.371 274 I HN -0.086 nan 8.210 nan 0.000 0.468 275 K N 6.489 126.888 120.400 -0.001 0.000 2.310 275 K HA 0.145 4.465 4.320 0.000 0.000 0.290 275 K C 0.738 177.336 176.600 -0.003 0.000 1.077 275 K CA -0.019 56.266 56.287 -0.004 0.000 0.922 275 K CB 1.388 33.886 32.500 -0.004 0.000 1.057 275 K HN 0.598 nan 8.250 nan 0.000 0.479 276 V N 0.630 120.542 119.914 -0.004 0.000 3.455 276 V HA 0.095 4.215 4.120 0.000 0.000 0.250 276 V C 1.938 178.031 176.094 -0.002 0.000 1.230 276 V CA -0.029 62.269 62.300 -0.002 0.000 1.105 276 V CB -0.174 31.649 31.823 0.000 0.000 0.850 276 V HN 0.533 nan 8.190 nan 0.000 0.461 277 R N 1.125 121.623 120.500 -0.002 0.000 2.112 277 R HA -0.236 4.104 4.340 0.000 0.000 0.242 277 R C 2.725 179.025 176.300 -0.002 0.000 1.137 277 R CA 3.120 59.219 56.100 -0.002 0.000 0.944 277 R CB -0.809 29.490 30.300 -0.003 0.000 0.857 277 R HN 0.727 nan 8.270 nan 0.000 0.435 278 Q N 0.847 120.645 119.800 -0.002 0.000 2.170 278 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 278 Q C 1.989 177.988 176.000 -0.002 0.000 0.976 278 Q CA 1.743 57.544 55.803 -0.002 0.000 0.858 278 Q CB -0.550 28.187 28.738 -0.003 0.000 0.907 278 Q HN 0.454 nan 8.270 nan 0.000 0.433 279 L N 0.374 121.595 121.223 -0.003 0.000 2.162 279 L HA -0.012 4.328 4.340 0.000 0.000 0.205 279 L C 2.546 179.415 176.870 -0.002 0.000 1.086 279 L CA 1.827 56.664 54.840 -0.005 0.000 0.778 279 L CB 0.042 42.096 42.059 -0.008 0.000 0.928 279 L HN 0.472 nan 8.230 nan 0.000 0.446 280 S N -0.928 114.771 115.700 -0.001 0.000 2.607 280 S HA -0.006 4.464 4.470 0.000 0.000 0.224 280 S C 2.025 176.626 174.600 0.002 0.000 0.969 280 S CA 0.706 58.907 58.200 0.001 0.000 0.927 280 S CB -0.522 62.679 63.200 0.002 0.000 0.772 280 S HN 0.472 nan 8.310 nan 0.000 0.533 281 K N 1.355 121.756 120.400 0.002 0.000 2.062 281 K HA 0.282 4.602 4.320 0.000 0.000 0.205 281 K C 1.353 177.955 176.600 0.004 0.000 1.051 281 K CA 1.199 57.488 56.287 0.003 0.000 0.941 281 K CB -1.143 31.358 32.500 0.002 0.000 0.719 281 K HN 0.434 nan 8.250 nan 0.000 0.440 282 L N 1.157 122.383 121.223 0.005 0.000 2.672 282 L HA 0.445 4.785 4.340 0.000 0.000 0.238 282 L C 0.958 177.833 176.870 0.008 0.000 1.392 282 L CA 0.638 55.482 54.840 0.007 0.000 1.238 282 L CB -0.112 41.952 42.059 0.009 0.000 1.548 282 L HN 0.379 nan 8.230 nan 0.000 0.423 283 L N -0.566 120.662 121.223 0.007 0.000 2.481 283 L HA 0.293 4.633 4.340 0.000 0.000 0.253 283 L C 2.443 179.317 176.870 0.006 0.000 1.071 283 L CA 0.547 55.392 54.840 0.007 0.000 1.189 283 L CB -1.000 41.063 42.059 0.006 0.000 2.356 283 L HN 0.199 nan 8.230 nan 0.000 0.545 284 R N 1.149 121.652 120.500 0.005 0.000 2.208 284 R HA -0.201 4.139 4.340 0.000 0.000 0.262 284 R C 2.327 178.629 176.300 0.004 0.000 1.166 284 R CA 2.812 58.915 56.100 0.004 0.000 0.987 284 R CB -2.351 27.951 30.300 0.004 0.000 0.887 284 R HN 1.918 nan 8.270 nan 0.000 0.459 285 G N -0.483 108.320 108.800 0.005 0.000 3.135 285 G HA2 0.156 4.116 3.960 0.000 0.000 0.208 285 G HA3 0.156 4.116 3.960 0.000 0.000 0.208 285 G C 0.855 175.757 174.900 0.005 0.000 1.212 285 G CA 1.025 46.128 45.100 0.005 0.000 0.928 285 G HN 0.812 nan 8.290 nan 0.000 0.500 286 T N -0.495 114.062 114.554 0.004 0.000 4.242 286 T HA -0.227 4.123 4.350 0.000 0.000 0.327 286 T C 0.949 175.652 174.700 0.005 0.000 0.837 286 T CA 1.431 63.533 62.100 0.004 0.000 1.949 286 T CB -1.305 67.565 68.868 0.003 0.000 1.943 286 T HN 0.705 nan 8.240 nan 0.000 0.863 287 K N 1.034 121.438 120.400 0.006 0.000 2.455 287 K HA 0.478 4.798 4.320 0.000 0.000 0.269 287 K C 1.061 177.665 176.600 0.007 0.000 0.972 287 K CA 0.217 56.508 56.287 0.007 0.000 0.938 287 K CB 0.283 32.788 32.500 0.009 0.000 0.931 287 K HN 0.435 nan 8.250 nan 0.000 0.507 288 A N 2.288 125.111 122.820 0.006 0.000 2.448 288 A HA 0.104 4.424 4.320 0.000 0.000 0.239 288 A C 0.083 177.671 177.584 0.008 0.000 1.080 288 A CA -0.327 51.713 52.037 0.006 0.000 0.779 288 A CB 0.118 19.120 19.000 0.004 0.000 1.026 288 A HN 0.664 nan 8.150 nan 0.000 0.499 289 L N 0.606 121.833 121.223 0.007 0.000 2.439 289 L HA 0.365 4.705 4.340 0.000 0.000 0.261 289 L C 1.639 178.515 176.870 0.010 0.000 1.153 289 L CA 1.130 55.976 54.840 0.009 0.000 0.808 289 L CB 1.047 43.110 42.059 0.007 0.000 1.126 289 L HN 1.411 nan 8.230 nan 0.000 0.460 290 T N -1.852 112.711 114.554 0.015 0.000 7.578 290 T HA -0.261 4.089 4.350 0.000 0.000 0.299 290 T C 0.195 174.905 174.700 0.016 0.000 2.097 290 T CA 1.237 63.347 62.100 0.016 0.000 3.248 290 T CB -1.917 66.956 68.868 0.008 0.000 2.014 290 T HN 0.714 nan 8.240 nan 0.000 1.198 291 E N 0.977 121.187 120.200 0.018 0.000 2.217 291 E HA 0.386 4.736 4.350 0.000 0.000 0.279 291 E C 0.291 176.909 176.600 0.030 0.000 1.068 291 E CA -0.308 56.102 56.400 0.017 0.000 0.882 291 E CB 1.191 30.900 29.700 0.014 0.000 1.039 291 E HN 0.408 nan 8.360 nan 0.000 0.418 292 V N 6.854 126.783 119.914 0.026 0.000 2.304 292 V HA -0.017 4.103 4.120 0.000 0.000 0.239 292 V C 0.429 176.556 176.094 0.055 0.000 1.201 292 V CA 0.344 62.671 62.300 0.045 0.000 1.254 292 V CB -1.512 30.310 31.823 -0.001 0.000 1.335 292 V HN 0.447 nan 8.190 nan 0.000 0.491 293 I N 3.056 123.667 120.570 0.070 0.000 2.304 293 I HA 0.550 4.720 4.170 0.000 0.000 0.291 293 I C -2.375 173.794 176.117 0.086 0.000 1.018 293 I CA -2.347 58.989 61.300 0.061 0.000 1.260 293 I CB 0.812 38.837 38.000 0.042 0.000 1.390 293 I HN 0.254 nan 8.210 nan 0.000 0.475 294 P HA 0.200 nan 4.420 nan 0.000 0.271 294 P C -0.515 176.823 177.300 0.064 0.000 1.218 294 P CA -0.339 62.822 63.100 0.101 0.000 0.780 294 P CB 0.822 32.571 31.700 0.082 0.000 0.901 295 L N 2.543 123.800 121.223 0.056 0.000 2.367 295 L HA 0.155 4.495 4.340 0.000 0.000 0.275 295 L C 1.117 177.999 176.870 0.020 0.000 1.129 295 L CA 0.086 54.941 54.840 0.025 0.000 0.839 295 L CB 0.391 42.451 42.059 0.002 0.000 1.133 295 L HN 0.551 nan 8.230 nan 0.000 0.453 296 T N 0.602 115.165 114.554 0.014 0.000 2.885 296 T HA 0.078 4.428 4.350 0.000 0.000 0.356 296 T C 0.949 175.653 174.700 0.007 0.000 1.137 296 T CA 0.096 62.203 62.100 0.011 0.000 1.014 296 T CB 0.315 69.188 68.868 0.009 0.000 1.410 296 T HN 0.728 nan 8.240 nan 0.000 0.532 297 E N 1.061 121.265 120.200 0.006 0.000 2.023 297 E HA -0.123 4.227 4.350 0.000 0.000 0.195 297 E C 2.017 178.618 176.600 0.001 0.000 0.964 297 E CA 0.776 57.178 56.400 0.004 0.000 0.845 297 E CB -0.504 29.199 29.700 0.004 0.000 0.813 297 E HN 0.868 nan 8.360 nan 0.000 0.476 298 E N 1.312 121.513 120.200 0.001 0.000 2.331 298 E HA -0.139 4.211 4.350 0.000 0.000 0.199 298 E C 1.993 178.591 176.600 -0.002 0.000 1.008 298 E CA 0.976 57.376 56.400 -0.001 0.000 0.843 298 E CB -0.203 29.497 29.700 -0.001 0.000 0.761 298 E HN 0.338 nan 8.360 nan 0.000 0.507 299 A N 1.403 124.222 122.820 -0.002 0.000 2.016 299 A HA -0.131 4.190 4.320 0.000 0.000 0.217 299 A C 2.042 179.621 177.584 -0.007 0.000 1.162 299 A CA 1.236 53.271 52.037 -0.004 0.000 0.662 299 A CB -0.214 18.785 19.000 -0.002 0.000 0.812 299 A HN 0.190 nan 8.150 nan 0.000 0.450 300 E N -0.158 120.038 120.200 -0.007 0.000 2.285 300 E HA 0.029 4.379 4.350 0.000 0.000 0.194 300 E C 1.889 178.483 176.600 -0.010 0.000 0.997 300 E CA 1.090 57.484 56.400 -0.011 0.000 0.845 300 E CB -0.538 29.157 29.700 -0.008 0.000 0.782 300 E HN 0.455 nan 8.360 nan 0.000 0.491 301 L N 0.311 121.530 121.223 -0.007 0.000 2.201 301 L HA 0.107 4.447 4.340 0.000 0.000 0.212 301 L C 2.349 179.215 176.870 -0.006 0.000 1.105 301 L CA 2.441 57.278 54.840 -0.006 0.000 0.775 301 L CB -2.164 39.892 42.059 -0.004 0.000 0.913 301 L HN 0.444 nan 8.230 nan 0.000 0.440 302 E N -0.273 119.923 120.200 -0.006 0.000 2.347 302 E HA 0.052 4.402 4.350 0.000 0.000 0.196 302 E C 2.021 178.617 176.600 -0.006 0.000 1.008 302 E CA 1.343 57.740 56.400 -0.005 0.000 0.852 302 E CB -0.220 29.477 29.700 -0.005 0.000 0.783 302 E HN 0.768 nan 8.360 nan 0.000 0.505 303 L N -0.096 121.121 121.223 -0.010 0.000 2.208 303 L HA 0.513 4.853 4.340 0.000 0.000 0.196 303 L C 2.786 179.650 176.870 -0.009 0.000 1.130 303 L CA 1.959 56.791 54.840 -0.013 0.000 0.791 303 L CB -0.845 41.198 42.059 -0.026 0.000 0.969 303 L HN 0.205 nan 8.230 nan 0.000 0.468 304 A N -0.348 122.465 122.820 -0.012 0.000 1.986 304 A HA -0.228 4.093 4.320 0.000 0.000 0.220 304 A C 2.207 179.789 177.584 -0.004 0.000 1.171 304 A CA 2.402 54.433 52.037 -0.009 0.000 0.640 304 A CB -1.273 17.721 19.000 -0.010 0.000 0.811 304 A HN 0.631 nan 8.150 nan 0.000 0.451 305 E N -0.261 119.937 120.200 -0.003 0.000 2.170 305 E HA -0.065 4.285 4.350 0.000 0.000 0.191 305 E C 1.534 178.136 176.600 0.003 0.000 0.981 305 E CA 0.897 57.296 56.400 -0.002 0.000 0.830 305 E CB -0.667 29.030 29.700 -0.004 0.000 0.775 305 E HN 0.739 nan 8.360 nan 0.000 0.470 306 N N -0.719 117.986 118.700 0.009 0.000 2.280 306 N HA 0.046 4.786 4.740 0.000 0.000 0.192 306 N C 1.516 177.049 175.510 0.038 0.000 1.109 306 N CA 0.118 53.182 53.050 0.024 0.000 0.855 306 N CB 0.601 39.102 38.487 0.023 0.000 0.974 306 N HN 0.284 nan 8.380 nan 0.000 0.482 307 R N 0.871 121.385 120.500 0.023 0.000 2.300 307 R HA 0.107 4.448 4.340 0.000 0.000 0.199 307 R C 0.813 177.130 176.300 0.029 0.000 0.920 307 R CA 0.516 56.633 56.100 0.028 0.000 1.046 307 R CB 0.419 30.725 30.300 0.009 0.000 0.984 307 R HN 0.047 nan 8.270 nan 0.000 0.493 308 E N -0.045 120.166 120.200 0.018 0.000 2.476 308 E HA -0.005 4.346 4.350 0.000 0.000 0.199 308 E C 1.269 177.864 176.600 -0.008 0.000 1.021 308 E CA 0.139 56.543 56.400 0.006 0.000 0.907 308 E CB 0.611 30.309 29.700 -0.003 0.000 0.974 308 E HN 0.363 nan 8.360 nan 0.000 0.489 309 I N 0.726 121.297 120.570 0.001 0.000 3.603 309 I HA -0.072 4.098 4.170 0.000 0.000 0.297 309 I C 2.242 178.328 176.117 -0.051 0.000 1.269 309 I CA 0.158 61.431 61.300 -0.045 0.000 1.361 309 I CB 0.181 38.171 38.000 -0.016 0.000 1.063 309 I HN 0.010 nan 8.210 nan 0.000 0.448 310 L N -0.710 120.567 121.223 0.091 0.000 2.418 310 L HA 0.130 4.470 4.340 0.000 0.000 0.218 310 L C 1.908 178.855 176.870 0.129 0.000 1.125 310 L CA 1.186 56.171 54.840 0.243 0.000 0.835 310 L CB -0.950 41.226 42.059 0.195 0.000 0.953 310 L HN 0.172 nan 8.230 nan 0.000 0.454 311 K N 0.503 120.925 120.400 0.036 0.000 2.440 311 K HA 0.478 4.798 4.320 0.000 0.000 0.206 311 K C 0.343 176.928 176.600 -0.025 0.000 1.025 311 K CA 0.736 57.034 56.287 0.018 0.000 1.135 311 K CB 0.672 33.184 32.500 0.021 0.000 0.856 311 K HN 0.629 nan 8.250 nan 0.000 0.502 312 E N 2.357 122.507 120.200 -0.084 0.000 2.850 312 E HA 0.141 4.491 4.350 0.000 0.000 0.368 312 E C -2.967 173.510 176.600 -0.205 0.000 1.116 312 E CA -1.370 54.966 56.400 -0.106 0.000 0.787 312 E CB 0.352 30.008 29.700 -0.075 0.000 1.561 312 E HN -0.042 nan 8.360 nan 0.000 0.381 313 P HA 0.703 nan 4.420 nan 0.000 0.300 313 P C -0.630 176.571 177.300 -0.166 0.000 1.356 313 P CA -0.657 62.231 63.100 -0.354 0.000 0.823 313 P CB 1.482 32.911 31.700 -0.451 0.000 0.934 314 V N 2.429 122.257 119.914 -0.144 0.000 2.733 314 V HA 0.718 4.839 4.120 0.000 0.000 0.306 314 V C 0.489 176.556 176.094 -0.044 0.000 1.084 314 V CA 0.151 62.414 62.300 -0.061 0.000 0.905 314 V CB 0.988 32.785 31.823 -0.043 0.000 1.010 314 V HN 0.991 nan 8.190 nan 0.000 0.424 315 H N 2.191 121.261 119.070 -0.001 0.000 5.169 315 H HA 0.634 5.190 4.556 0.000 0.000 0.213 315 H C 1.009 176.370 175.328 0.054 0.000 1.295 315 H CA 0.142 56.200 56.048 0.016 0.000 0.243 315 H CB 0.007 29.780 29.762 0.018 0.000 1.602 315 H HN 1.048 nan 8.280 nan 0.000 0.363 316 G N 1.707 110.560 108.800 0.088 0.000 3.213 316 G HA2 0.426 4.386 3.960 0.000 0.000 0.263 316 G HA3 0.426 4.386 3.960 0.000 0.000 0.263 316 G C 0.873 175.890 174.900 0.195 0.000 0.829 316 G CA 0.742 45.939 45.100 0.161 0.000 1.983 316 G HN 0.855 nan 8.290 nan 0.000 0.616 317 V N 0.890 120.899 119.914 0.159 0.000 3.186 317 V HA -0.092 4.028 4.120 0.000 0.000 0.270 317 V C 1.374 177.599 176.094 0.218 0.000 1.149 317 V CA 0.378 62.772 62.300 0.157 0.000 1.160 317 V CB -2.095 29.799 31.823 0.119 0.000 0.758 317 V HN 0.690 nan 8.190 nan 0.000 0.516 318 Y N 0.795 121.149 120.300 0.090 0.000 2.652 318 Y HA 0.261 4.811 4.550 0.000 0.000 0.344 318 Y C -0.326 175.663 175.900 0.148 0.000 1.254 318 Y CA -0.940 57.222 58.100 0.104 0.000 1.480 318 Y CB 0.145 38.634 38.460 0.048 0.000 1.345 318 Y HN 0.201 nan 8.280 nan 0.000 0.617 319 Y N 4.968 125.131 120.300 -0.227 0.000 2.326 319 Y HA 0.327 4.877 4.550 0.000 0.000 0.329 319 Y C -1.515 174.165 175.900 -0.367 0.000 0.973 319 Y CA -1.532 56.335 58.100 -0.388 0.000 1.162 319 Y CB 0.870 39.271 38.460 -0.100 0.000 1.147 319 Y HN 0.801 nan 8.280 nan 0.000 0.456 320 D N 8.107 127.844 120.400 -1.106 0.000 2.316 320 D HA 0.315 4.955 4.640 0.000 0.000 0.245 320 D C -2.195 173.495 176.300 -1.016 0.000 1.171 320 D CA -2.555 50.987 54.000 -0.764 0.000 0.856 320 D CB 2.118 42.677 40.800 -0.402 0.000 1.090 320 D HN 0.395 nan 8.370 nan 0.000 0.476 321 P HA 0.045 nan 4.420 nan 0.000 0.231 321 P C 0.896 178.048 177.300 -0.246 0.000 1.168 321 P CA 0.359 63.160 63.100 -0.497 0.000 0.779 321 P CB 0.458 32.045 31.700 -0.189 0.000 0.844 322 S N -1.400 114.173 115.700 -0.211 0.000 2.489 322 S HA 0.059 4.530 4.470 0.000 0.000 0.228 322 S C 1.195 175.721 174.600 -0.123 0.000 0.995 322 S CA 0.725 58.855 58.200 -0.117 0.000 0.934 322 S CB -0.559 62.597 63.200 -0.074 0.000 0.771 322 S HN 0.189 nan 8.310 nan 0.000 0.522 323 K N 1.400 121.682 120.400 -0.197 0.000 2.211 323 K HA 0.560 4.880 4.320 0.000 0.000 0.237 323 K C -0.835 175.650 176.600 -0.192 0.000 1.002 323 K CA -0.812 55.370 56.287 -0.174 0.000 0.885 323 K CB 0.233 32.620 32.500 -0.188 0.000 1.136 323 K HN 0.003 nan 8.250 nan 0.000 0.448 324 D N 0.245 120.551 120.400 -0.157 0.000 2.268 324 D HA 0.455 5.095 4.640 0.000 0.000 0.249 324 D C -0.230 175.935 176.300 -0.225 0.000 1.008 324 D CA -0.406 53.496 54.000 -0.164 0.000 0.939 324 D CB 1.325 42.047 40.800 -0.130 0.000 1.170 324 D HN 0.428 nan 8.370 nan 0.000 0.468 325 L N 0.967 122.025 121.223 -0.275 0.000 2.350 325 L HA 0.392 4.733 4.340 0.000 0.000 0.275 325 L C -0.168 176.439 176.870 -0.439 0.000 1.099 325 L CA -0.440 54.163 54.840 -0.396 0.000 0.808 325 L CB 0.616 42.386 42.059 -0.482 0.000 1.149 325 L HN 0.155 nan 8.230 nan 0.000 0.442 326 I N 2.748 122.966 120.570 -0.587 0.000 2.439 326 I HA 0.516 4.686 4.170 0.000 0.000 0.285 326 I C -0.257 175.347 176.117 -0.855 0.000 1.021 326 I CA 0.002 60.888 61.300 -0.691 0.000 1.091 326 I CB 1.897 39.476 38.000 -0.702 0.000 1.242 326 I HN 0.590 nan 8.210 nan 0.000 0.439 327 A N 6.260 128.649 122.820 -0.717 0.000 2.303 327 A HA 0.798 5.118 4.320 0.000 0.000 0.320 327 A C -0.592 176.785 177.584 -0.344 0.000 1.192 327 A CA -0.498 51.191 52.037 -0.579 0.000 0.821 327 A CB 0.609 19.164 19.000 -0.742 0.000 1.188 327 A HN 0.710 nan 8.150 nan 0.000 0.492 328 E N 3.260 123.388 120.200 -0.120 0.000 2.224 328 E HA 0.652 5.002 4.350 0.000 0.000 0.265 328 E C -1.285 175.404 176.600 0.148 0.000 0.878 328 E CA -0.562 55.862 56.400 0.041 0.000 0.759 328 E CB 1.488 31.231 29.700 0.072 0.000 1.164 328 E HN 0.522 nan 8.360 nan 0.000 0.414 329 I N 2.565 123.251 120.570 0.193 0.000 2.577 329 I HA 0.217 4.387 4.170 0.000 0.000 0.305 329 I C 0.003 176.274 176.117 0.257 0.000 0.986 329 I CA -0.944 60.512 61.300 0.261 0.000 1.189 329 I CB 1.579 39.730 38.000 0.252 0.000 1.355 329 I HN 0.567 nan 8.210 nan 0.000 0.476 330 Q N 4.624 124.600 119.800 0.293 0.000 2.331 330 Q HA 0.378 4.718 4.340 0.000 0.000 0.272 330 Q C -1.239 174.874 176.000 0.189 0.000 1.062 330 Q CA -1.107 54.824 55.803 0.212 0.000 0.806 330 Q CB 2.407 31.217 28.738 0.120 0.000 1.312 330 Q HN 0.524 nan 8.270 nan 0.000 0.431 331 K N 1.994 122.389 120.400 -0.009 0.000 2.412 331 K HA 0.018 4.338 4.320 0.000 0.000 0.284 331 K C -0.373 176.004 176.600 -0.373 0.000 1.046 331 K CA 0.423 56.394 56.287 -0.527 0.000 0.999 331 K CB 0.771 32.816 32.500 -0.759 0.000 0.941 331 K HN 0.655 nan 8.250 nan 0.000 0.474 332 Q N 2.296 121.850 119.800 -0.410 0.000 3.083 332 Q HA 0.436 4.776 4.340 0.000 0.000 0.197 332 Q C -0.160 175.658 176.000 -0.303 0.000 1.107 332 Q CA -0.147 55.502 55.803 -0.256 0.000 0.675 332 Q CB 0.599 29.243 28.738 -0.158 0.000 3.807 332 Q HN 0.763 nan 8.270 nan 0.000 0.357 333 G N 0.618 109.276 108.800 -0.237 0.000 2.568 333 G HA2 -0.106 3.854 3.960 0.000 0.000 0.231 333 G HA3 -0.106 3.854 3.960 0.000 0.000 0.231 333 G C 0.166 174.942 174.900 -0.207 0.000 1.261 333 G CA -0.257 44.722 45.100 -0.201 0.000 0.855 333 G HN 0.542 nan 8.290 nan 0.000 0.576 334 Q N 1.291 121.003 119.800 -0.147 0.000 2.062 334 Q HA -0.261 4.079 4.340 0.000 0.000 0.216 334 Q C 2.594 178.545 176.000 -0.081 0.000 1.052 334 Q CA 2.515 58.251 55.803 -0.112 0.000 0.910 334 Q CB -1.402 27.301 28.738 -0.059 0.000 1.043 334 Q HN 0.744 nan 8.270 nan 0.000 0.425 335 G N 0.818 109.590 108.800 -0.047 0.000 2.494 335 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 335 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 335 G C 0.411 175.357 174.900 0.077 0.000 1.140 335 G CA 0.357 45.465 45.100 0.015 0.000 0.801 335 G HN 0.492 nan 8.290 nan 0.000 0.536 336 Q N -0.961 118.835 119.800 -0.006 0.000 2.227 336 Q HA 0.564 4.904 4.340 0.000 0.000 0.245 336 Q C -1.465 174.600 176.000 0.108 0.000 0.926 336 Q CA -0.906 54.938 55.803 0.069 0.000 0.895 336 Q CB 1.494 30.199 28.738 -0.054 0.000 1.230 336 Q HN 0.286 nan 8.270 nan 0.000 0.450 337 W N 0.195 121.525 121.300 0.050 0.000 3.083 337 W HA 0.487 5.147 4.660 0.000 0.000 0.333 337 W C -1.065 175.549 176.519 0.158 0.000 1.217 337 W CA -0.546 56.869 57.345 0.116 0.000 1.170 337 W CB 2.174 31.753 29.460 0.199 0.000 1.437 337 W HN 0.729 nan 8.180 nan 0.000 0.557 338 T N -0.592 114.206 114.554 0.406 0.000 2.881 338 T HA 0.679 5.029 4.350 0.000 0.000 0.290 338 T C -1.154 173.755 174.700 0.348 0.000 1.000 338 T CA -0.733 61.549 62.100 0.303 0.000 0.978 338 T CB 0.773 69.719 68.868 0.130 0.000 0.997 338 T HN 0.398 nan 8.240 nan 0.000 0.443 339 Y N 1.028 121.404 120.300 0.126 0.000 2.496 339 Y HA 0.853 5.403 4.550 0.000 0.000 0.331 339 Y C -0.571 175.369 175.900 0.067 0.000 1.140 339 Y CA -1.336 56.820 58.100 0.093 0.000 1.166 339 Y CB 1.511 40.012 38.460 0.069 0.000 1.249 339 Y HN 0.543 nan 8.280 nan 0.000 0.479 340 Q N 2.865 122.763 119.800 0.164 0.000 2.263 340 Q HA 0.512 4.852 4.340 0.000 0.000 0.262 340 Q C -1.541 174.483 176.000 0.041 0.000 0.984 340 Q CA -0.347 55.507 55.803 0.085 0.000 0.813 340 Q CB 2.709 31.536 28.738 0.148 0.000 1.299 340 Q HN 0.737 nan 8.270 nan 0.000 0.428 341 I N 3.589 124.161 120.570 0.003 0.000 2.354 341 I HA 0.602 4.772 4.170 0.000 0.000 0.292 341 I C -0.783 175.258 176.117 -0.127 0.000 0.989 341 I CA -1.148 60.048 61.300 -0.174 0.000 1.188 341 I CB 0.446 38.364 38.000 -0.136 0.000 1.342 341 I HN 0.610 nan 8.210 nan 0.000 0.457 342 Y N 2.989 123.183 120.300 -0.177 0.000 2.655 342 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 342 Y C -0.083 175.687 175.900 -0.217 0.000 1.154 342 Y CA -1.048 56.949 58.100 -0.173 0.000 1.055 342 Y CB 1.152 39.535 38.460 -0.128 0.000 1.295 342 Y HN 0.431 nan 8.280 nan 0.000 0.465 343 Q N -0.279 119.545 119.800 0.040 0.000 2.369 343 Q HA 0.210 4.550 4.340 0.000 0.000 0.254 343 Q C -0.738 175.299 176.000 0.063 0.000 0.858 343 Q CA 0.326 56.086 55.803 -0.071 0.000 0.961 343 Q CB 1.235 29.851 28.738 -0.204 0.000 1.119 343 Q HN 0.737 nan 8.270 nan 0.000 0.538 344 E N 0.835 121.108 120.200 0.122 0.000 2.263 344 E HA 0.292 4.642 4.350 0.000 0.000 0.268 344 E C -2.739 173.802 176.600 -0.100 0.000 0.884 344 E CA -2.450 53.970 56.400 0.033 0.000 0.766 344 E CB 1.806 31.510 29.700 0.008 0.000 1.196 344 E HN -0.212 nan 8.360 nan 0.000 0.416 345 P HA -0.082 nan 4.420 nan 0.000 0.265 345 P C -0.283 176.665 177.300 -0.588 0.000 1.167 345 P CA 0.990 63.562 63.100 -0.880 0.000 0.760 345 P CB 0.078 31.308 31.700 -0.784 0.000 0.783 346 F N -1.044 118.637 119.950 -0.449 0.000 2.658 346 F HA -0.295 4.232 4.527 0.000 0.000 0.528 346 F C 1.039 176.750 175.800 -0.148 0.000 0.527 346 F CA 0.993 58.826 58.000 -0.279 0.000 0.927 346 F CB -1.170 37.671 39.000 -0.265 0.000 1.675 346 F HN 0.304 nan 8.300 nan 0.000 0.263 347 K N 2.338 122.749 120.400 0.019 0.000 2.187 347 K HA 0.221 4.541 4.320 0.000 0.000 0.242 347 K C -0.548 176.103 176.600 0.085 0.000 1.179 347 K CA -0.026 56.300 56.287 0.067 0.000 1.097 347 K CB -0.246 32.289 32.500 0.058 0.000 1.634 347 K HN 0.152 nan 8.250 nan 0.000 0.335 348 N N 2.812 121.576 118.700 0.107 0.000 2.415 348 N HA 0.102 4.842 4.740 0.000 0.000 0.250 348 N C 1.320 176.904 175.510 0.124 0.000 1.127 348 N CA -0.062 53.069 53.050 0.136 0.000 0.945 348 N CB 0.521 39.084 38.487 0.127 0.000 1.196 348 N HN 0.250 nan 8.380 nan 0.000 0.499 349 L N 0.671 121.959 121.223 0.109 0.000 2.017 349 L HA -0.026 4.314 4.340 0.000 0.000 0.208 349 L C 1.046 178.040 176.870 0.207 0.000 1.073 349 L CA 1.141 56.071 54.840 0.150 0.000 0.745 349 L CB -0.140 41.966 42.059 0.079 0.000 0.894 349 L HN 0.388 nan 8.230 nan 0.000 0.432 350 K N 0.274 120.779 120.400 0.174 0.000 2.468 350 K HA 0.355 4.675 4.320 0.000 0.000 0.252 350 K C -1.279 175.329 176.600 0.013 0.000 0.932 350 K CA -0.347 56.024 56.287 0.139 0.000 0.794 350 K CB 2.115 34.765 32.500 0.250 0.000 1.241 350 K HN 0.013 nan 8.250 nan 0.000 0.428 351 T N -0.045 114.459 114.554 -0.083 0.000 2.949 351 T HA 0.641 4.991 4.350 0.000 0.000 0.300 351 T C -0.126 174.339 174.700 -0.392 0.000 0.988 351 T CA -0.822 61.157 62.100 -0.203 0.000 0.993 351 T CB 1.545 70.372 68.868 -0.068 0.000 0.984 351 T HN 0.598 nan 8.240 nan 0.000 0.442 352 G N 1.416 109.671 108.800 -0.909 0.000 3.015 352 G HA2 0.729 4.689 3.960 0.000 0.000 0.281 352 G HA3 0.729 4.689 3.960 0.000 0.000 0.281 352 G C -1.588 172.932 174.900 -0.633 0.000 1.386 352 G CA -0.934 43.606 45.100 -0.933 0.000 0.959 352 G HN 0.673 nan 8.290 nan 0.000 0.522 353 K N 0.039 120.368 120.400 -0.118 0.000 2.545 353 K HA 0.362 4.682 4.320 0.000 0.000 0.252 353 K C -2.025 174.774 176.600 0.332 0.000 0.948 353 K CA -0.683 55.684 56.287 0.134 0.000 0.827 353 K CB 1.911 34.426 32.500 0.025 0.000 1.128 353 K HN 0.530 nan 8.250 nan 0.000 0.429 354 Y N 1.961 122.439 120.300 0.297 0.000 2.376 354 Y HA 0.616 5.166 4.550 0.000 0.000 0.325 354 Y C -1.124 174.865 175.900 0.148 0.000 1.199 354 Y CA -0.521 57.678 58.100 0.165 0.000 1.206 354 Y CB 1.731 40.215 38.460 0.041 0.000 1.229 354 Y HN 0.610 nan 8.280 nan 0.000 0.480 355 A N 6.078 128.352 122.820 -0.910 0.000 2.512 355 A HA 0.439 4.759 4.320 0.000 0.000 0.290 355 A C -1.511 175.645 177.584 -0.713 0.000 1.041 355 A CA -0.871 50.807 52.037 -0.598 0.000 0.911 355 A CB 0.903 19.770 19.000 -0.222 0.000 1.407 355 A HN 0.644 nan 8.150 nan 0.000 0.398 356 R N 2.346 122.502 120.500 -0.572 0.000 2.428 356 R HA 0.453 4.793 4.340 0.000 0.000 0.294 356 R C -0.003 176.227 176.300 -0.117 0.000 1.000 356 R CA -1.069 54.864 56.100 -0.279 0.000 0.960 356 R CB 1.264 31.508 30.300 -0.095 0.000 1.076 356 R HN 0.903 nan 8.270 nan 0.000 0.475 357 M N 3.368 122.923 119.600 -0.074 0.000 2.504 357 M HA -0.055 4.425 4.480 0.000 0.000 0.378 357 M C 0.251 176.538 176.300 -0.021 0.000 1.706 357 M CA 0.899 56.175 55.300 -0.041 0.000 1.036 357 M CB 0.098 32.681 32.600 -0.028 0.000 2.129 357 M HN 0.557 nan 8.290 nan 0.000 0.474 358 R N 4.238 124.728 120.500 -0.017 0.000 2.435 358 R HA 0.497 4.838 4.340 0.000 0.000 0.325 358 R C 1.024 177.324 176.300 -0.002 0.000 1.149 358 R CA 0.397 56.495 56.100 -0.004 0.000 0.995 358 R CB -1.274 29.022 30.300 -0.007 0.000 1.008 358 R HN 1.268 nan 8.270 nan 0.000 0.470 359 G N -0.314 108.488 108.800 0.002 0.000 4.018 359 G HA2 0.156 4.116 3.960 0.000 0.000 0.195 359 G HA3 0.156 4.116 3.960 0.000 0.000 0.195 359 G C 1.604 176.507 174.900 0.005 0.000 1.019 359 G CA 0.547 45.648 45.100 0.003 0.000 0.871 359 G HN 1.324 nan 8.290 nan 0.000 0.339 360 A N -0.123 122.698 122.820 0.002 0.000 1.892 360 A HA 0.328 4.648 4.320 0.000 0.000 0.218 360 A C 1.401 178.992 177.584 0.012 0.000 1.188 360 A CA 3.201 55.240 52.037 0.003 0.000 0.631 360 A CB -0.954 18.045 19.000 -0.002 0.000 0.822 360 A HN 2.356 nan 8.150 nan 0.000 0.447 361 H N -2.252 116.828 119.070 0.016 0.000 3.124 361 H HA 0.452 5.008 4.556 0.000 0.000 0.328 361 H C 0.184 175.522 175.328 0.017 0.000 1.478 361 H CA 0.134 56.196 56.048 0.023 0.000 1.627 361 H CB -0.955 28.829 29.762 0.036 0.000 2.050 361 H HN 0.272 nan 8.280 nan 0.000 0.641 362 T N 0.589 115.153 114.554 0.018 0.000 3.745 362 T HA -0.024 4.326 4.350 0.000 0.000 0.253 362 T C 0.700 175.414 174.700 0.023 0.000 1.088 362 T CA 0.199 62.312 62.100 0.022 0.000 0.969 362 T CB -0.950 67.927 68.868 0.015 0.000 1.075 362 T HN 0.714 nan 8.240 nan 0.000 0.608 363 N N 1.869 120.574 118.700 0.008 0.000 2.497 363 N HA 0.015 4.755 4.740 0.000 0.000 0.268 363 N C 0.661 176.180 175.510 0.015 0.000 1.171 363 N CA -0.049 52.991 53.050 -0.016 0.000 0.948 363 N CB 1.326 39.779 38.487 -0.057 0.000 1.069 363 N HN 0.056 nan 8.380 nan 0.000 0.460 364 D N 2.810 123.235 120.400 0.041 0.000 2.077 364 D HA -0.106 4.534 4.640 0.000 0.000 0.196 364 D C 1.761 178.166 176.300 0.175 0.000 0.986 364 D CA 1.131 55.234 54.000 0.172 0.000 0.829 364 D CB 0.125 40.996 40.800 0.117 0.000 0.983 364 D HN 0.353 nan 8.370 nan 0.000 0.453 365 V N 0.856 120.781 119.914 0.018 0.000 2.287 365 V HA -0.243 3.877 4.120 0.000 0.000 0.248 365 V C 2.475 178.430 176.094 -0.232 0.000 1.053 365 V CA 1.902 64.193 62.300 -0.014 0.000 1.027 365 V CB -0.582 31.237 31.823 -0.006 0.000 0.646 365 V HN 0.260 nan 8.190 nan 0.000 0.447 366 K N -0.164 119.868 120.400 -0.614 0.000 2.015 366 K HA -0.326 3.994 4.320 0.000 0.000 0.216 366 K C 2.267 178.616 176.600 -0.417 0.000 1.052 366 K CA 2.423 58.102 56.287 -1.014 0.000 0.937 366 K CB -0.306 31.649 32.500 -0.909 0.000 0.719 366 K HN 0.540 nan 8.250 nan 0.000 0.446 367 Q N 0.273 119.938 119.800 -0.226 0.000 2.082 367 Q HA -0.244 4.096 4.340 0.000 0.000 0.211 367 Q C 2.271 177.942 176.000 -0.548 0.000 1.002 367 Q CA 2.122 57.817 55.803 -0.180 0.000 0.868 367 Q CB -0.315 28.502 28.738 0.131 0.000 0.931 367 Q HN 0.346 nan 8.270 nan 0.000 0.414 368 L N 0.349 121.163 121.223 -0.682 0.000 1.976 368 L HA -0.188 4.152 4.340 0.000 0.000 0.209 368 L C 2.237 178.933 176.870 -0.289 0.000 1.071 368 L CA 2.205 56.597 54.840 -0.747 0.000 0.746 368 L CB -0.981 40.862 42.059 -0.360 0.000 0.890 368 L HN 0.149 nan 8.230 nan 0.000 0.432 369 T N -0.335 114.221 114.554 0.003 0.000 2.665 369 T HA -0.242 4.108 4.350 0.000 0.000 0.268 369 T C 1.699 176.369 174.700 -0.050 0.000 1.035 369 T CA 1.947 64.170 62.100 0.205 0.000 1.151 369 T CB -0.311 68.679 68.868 0.202 0.000 0.862 369 T HN 0.487 nan 8.240 nan 0.000 0.438 370 E N 0.816 120.887 120.200 -0.216 0.000 2.038 370 E HA -0.134 4.216 4.350 0.000 0.000 0.195 370 E C 2.600 178.862 176.600 -0.563 0.000 1.000 370 E CA 1.036 57.248 56.400 -0.314 0.000 0.803 370 E CB -0.310 29.255 29.700 -0.225 0.000 0.750 370 E HN 0.488 nan 8.360 nan 0.000 0.448 371 A N 1.201 123.532 122.820 -0.814 0.000 1.848 371 A HA -0.258 4.062 4.320 0.000 0.000 0.217 371 A C 2.552 179.796 177.584 -0.567 0.000 1.220 371 A CA 2.189 53.636 52.037 -0.983 0.000 0.645 371 A CB -1.260 17.245 19.000 -0.825 0.000 0.842 371 A HN 0.141 nan 8.150 nan 0.000 0.451 372 V N 0.065 119.746 119.914 -0.387 0.000 2.236 372 V HA -0.464 3.657 4.120 0.000 0.000 0.255 372 V C 2.705 178.685 176.094 -0.189 0.000 1.068 372 V CA 2.744 64.813 62.300 -0.386 0.000 1.044 372 V CB -1.312 30.302 31.823 -0.349 0.000 0.653 372 V HN 0.692 nan 8.190 nan 0.000 0.448 373 Q N -0.603 119.091 119.800 -0.177 0.000 2.045 373 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 373 Q C 2.444 178.449 176.000 0.009 0.000 0.991 373 Q CA 1.795 57.549 55.803 -0.083 0.000 0.851 373 Q CB -0.270 28.217 28.738 -0.418 0.000 0.911 373 Q HN 0.578 nan 8.270 nan 0.000 0.418 374 K N 0.512 120.780 120.400 -0.219 0.000 1.985 374 K HA -0.118 4.202 4.320 0.000 0.000 0.210 374 K C 2.090 178.567 176.600 -0.204 0.000 1.047 374 K CA 0.918 57.066 56.287 -0.231 0.000 0.932 374 K CB -0.656 31.622 32.500 -0.370 0.000 0.716 374 K HN 0.188 nan 8.250 nan 0.000 0.439 375 I N 1.950 122.326 120.570 -0.324 0.000 2.229 375 I HA -0.272 3.898 4.170 0.000 0.000 0.250 375 I C 2.148 178.251 176.117 -0.024 0.000 1.096 375 I CA 1.619 62.746 61.300 -0.288 0.000 1.358 375 I CB -1.915 35.990 38.000 -0.159 0.000 1.047 375 I HN 0.177 nan 8.210 nan 0.000 0.422 376 T N 0.407 115.011 114.554 0.083 0.000 2.732 376 T HA -0.128 4.222 4.350 0.000 0.000 0.261 376 T C 1.910 176.542 174.700 -0.112 0.000 1.040 376 T CA 2.153 64.250 62.100 -0.005 0.000 1.145 376 T CB -0.742 68.026 68.868 -0.166 0.000 0.866 376 T HN 0.550 nan 8.240 nan 0.000 0.427 377 T N 2.028 116.582 114.554 0.000 0.000 2.737 377 T HA -0.173 4.177 4.350 0.000 0.000 0.269 377 T C 1.748 176.490 174.700 0.068 0.000 1.040 377 T CA 1.152 63.315 62.100 0.104 0.000 1.142 377 T CB -0.487 68.533 68.868 0.254 0.000 0.861 377 T HN 0.421 nan 8.240 nan 0.000 0.456 378 E N 1.663 121.892 120.200 0.050 0.000 2.130 378 E HA -0.128 4.223 4.350 0.000 0.000 0.196 378 E C 2.650 179.278 176.600 0.048 0.000 0.998 378 E CA 1.668 58.108 56.400 0.066 0.000 0.806 378 E CB -0.375 29.288 29.700 -0.060 0.000 0.738 378 E HN 0.707 nan 8.360 nan 0.000 0.459 379 S N 1.370 117.093 115.700 0.037 0.000 2.345 379 S HA -0.106 4.364 4.470 0.000 0.000 0.219 379 S C 2.160 176.740 174.600 -0.034 0.000 1.031 379 S CA 0.705 58.982 58.200 0.128 0.000 0.984 379 S CB -0.208 63.011 63.200 0.032 0.000 0.874 379 S HN 0.101 nan 8.310 nan 0.000 0.451 380 I N 2.249 122.694 120.570 -0.208 0.000 2.087 380 I HA -0.155 4.015 4.170 0.000 0.000 0.240 380 I C 2.438 178.424 176.117 -0.217 0.000 1.054 380 I CA 1.051 62.126 61.300 -0.375 0.000 1.311 380 I CB -1.931 35.754 38.000 -0.525 0.000 1.024 380 I HN 0.130 nan 8.210 nan 0.000 0.402 381 V N 1.171 120.986 119.914 -0.165 0.000 2.370 381 V HA -0.271 3.849 4.120 0.000 0.000 0.252 381 V C 2.406 178.493 176.094 -0.012 0.000 1.068 381 V CA 1.993 64.264 62.300 -0.049 0.000 1.061 381 V CB -0.460 31.383 31.823 0.034 0.000 0.656 381 V HN 0.364 nan 8.190 nan 0.000 0.455 382 I N -2.712 117.705 120.570 -0.255 0.000 3.228 382 I HA -0.032 4.138 4.170 0.000 0.000 0.279 382 I C 1.761 177.217 176.117 -1.102 0.000 1.221 382 I CA 0.768 61.662 61.300 -0.677 0.000 1.458 382 I CB 0.037 37.383 38.000 -1.090 0.000 1.105 382 I HN 0.395 nan 8.210 nan 0.000 0.445 383 W N 0.013 120.902 121.300 -0.686 0.000 2.120 383 W HA 0.310 4.970 4.660 0.000 0.000 0.227 383 W C 1.153 177.120 176.519 -0.920 0.000 0.910 383 W CA 0.490 57.266 57.345 -0.947 0.000 1.111 383 W CB 0.067 29.083 29.460 -0.740 0.000 0.887 383 W HN 0.120 nan 8.180 nan 0.000 0.598 384 G N 2.839 111.356 108.800 -0.471 0.000 2.272 384 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 384 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 384 G C -0.156 174.523 174.900 -0.369 0.000 1.067 384 G CA 0.696 45.646 45.100 -0.250 0.000 0.902 384 G HN 0.154 nan 8.290 nan 0.000 0.500 385 K N -0.351 119.809 120.400 -0.400 0.000 2.557 385 K HA 0.514 4.834 4.320 0.000 0.000 0.261 385 K C 0.029 176.471 176.600 -0.263 0.000 0.932 385 K CA -0.284 55.851 56.287 -0.254 0.000 0.829 385 K CB 1.662 34.099 32.500 -0.104 0.000 1.358 385 K HN 0.345 nan 8.250 nan 0.000 0.430 386 T N 0.402 114.859 114.554 -0.163 0.000 2.806 386 T HA 0.510 4.860 4.350 0.000 0.000 0.290 386 T C -2.436 172.174 174.700 -0.149 0.000 0.966 386 T CA -1.694 60.317 62.100 -0.148 0.000 1.060 386 T CB 1.062 69.896 68.868 -0.057 0.000 0.927 386 T HN 0.126 nan 8.240 nan 0.000 0.485 387 P HA 0.381 nan 4.420 nan 0.000 0.279 387 P C -0.662 176.454 177.300 -0.307 0.000 1.252 387 P CA -0.921 61.946 63.100 -0.387 0.000 0.811 387 P CB 0.621 31.910 31.700 -0.685 0.000 1.035 388 K N 1.769 121.997 120.400 -0.287 0.000 2.276 388 K HA 0.324 4.644 4.320 0.000 0.000 0.283 388 K C -1.141 175.328 176.600 -0.218 0.000 1.044 388 K CA -0.231 55.968 56.287 -0.147 0.000 0.944 388 K CB 0.037 32.457 32.500 -0.133 0.000 1.012 388 K HN 0.214 nan 8.250 nan 0.000 0.472 389 F N 3.395 123.272 119.950 -0.122 0.000 2.420 389 F HA 0.288 4.815 4.527 0.000 0.000 0.342 389 F C 0.419 176.099 175.800 -0.200 0.000 1.113 389 F CA -0.650 57.264 58.000 -0.144 0.000 1.059 389 F CB 1.426 40.360 39.000 -0.109 0.000 1.128 389 F HN 0.235 nan 8.300 nan 0.000 0.475 390 K N 6.023 126.414 120.400 -0.015 0.000 2.206 390 K HA 0.326 4.646 4.320 0.000 0.000 0.268 390 K C -0.741 175.829 176.600 -0.051 0.000 1.111 390 K CA -0.109 56.145 56.287 -0.056 0.000 0.955 390 K CB 0.598 33.087 32.500 -0.019 0.000 1.406 390 K HN 0.603 nan 8.250 nan 0.000 0.427 391 L N 5.292 126.401 121.223 -0.191 0.000 2.281 391 L HA 0.208 4.548 4.340 0.000 0.000 0.285 391 L C -1.634 175.219 176.870 -0.028 0.000 1.074 391 L CA -1.734 52.985 54.840 -0.201 0.000 0.817 391 L CB 0.921 42.637 42.059 -0.573 0.000 1.168 391 L HN 0.195 nan 8.230 nan 0.000 0.434 392 P HA 0.236 nan 4.420 nan 0.000 0.231 392 P C -0.592 176.785 177.300 0.129 0.000 1.811 392 P CA 0.277 63.439 63.100 0.102 0.000 1.051 392 P CB 0.459 32.237 31.700 0.130 0.000 1.951 393 I N -0.619 120.034 120.570 0.138 0.000 2.908 393 I HA 0.198 4.368 4.170 0.000 0.000 0.300 393 I C -0.821 175.367 176.117 0.118 0.000 1.385 393 I CA -1.037 60.354 61.300 0.151 0.000 1.004 393 I CB 2.920 41.035 38.000 0.192 0.000 1.309 393 I HN -0.084 nan 8.210 nan 0.000 0.449 394 Q N 5.741 125.562 119.800 0.034 0.000 2.289 394 Q HA 0.035 4.375 4.340 0.000 0.000 0.273 394 Q C 0.947 176.733 176.000 -0.356 0.000 1.029 394 Q CA 0.349 56.092 55.803 -0.099 0.000 0.896 394 Q CB 1.190 29.904 28.738 -0.041 0.000 1.182 394 Q HN 0.654 nan 8.270 nan 0.000 0.385 395 K N 3.660 123.599 120.400 -0.769 0.000 2.015 395 K HA -0.316 4.004 4.320 0.000 0.000 0.220 395 K C 1.062 177.285 176.600 -0.628 0.000 1.055 395 K CA 2.468 57.912 56.287 -1.404 0.000 0.951 395 K CB 0.074 32.019 32.500 -0.924 0.000 0.725 395 K HN 0.666 nan 8.250 nan 0.000 0.449 396 E N 0.162 120.158 120.200 -0.339 0.000 2.097 396 E HA -0.158 4.192 4.350 0.000 0.000 0.196 396 E C 2.051 178.598 176.600 -0.088 0.000 1.000 396 E CA 2.062 58.343 56.400 -0.198 0.000 0.804 396 E CB -0.578 29.052 29.700 -0.116 0.000 0.740 396 E HN 0.426 nan 8.360 nan 0.000 0.454 397 T N 0.521 115.075 114.554 -0.001 0.000 2.607 397 T HA -0.223 4.127 4.350 0.000 0.000 0.267 397 T C 1.320 176.208 174.700 0.314 0.000 1.049 397 T CA 1.426 63.644 62.100 0.196 0.000 1.162 397 T CB -0.585 68.388 68.868 0.175 0.000 0.863 397 T HN 0.416 nan 8.240 nan 0.000 0.424 398 W N 2.125 123.436 121.300 0.019 0.000 2.318 398 W HA -0.160 4.500 4.660 0.000 0.000 0.313 398 W C 1.789 178.392 176.519 0.140 0.000 1.221 398 W CA 1.516 58.896 57.345 0.058 0.000 1.266 398 W CB -0.302 29.131 29.460 -0.045 0.000 1.150 398 W HN 0.437 nan 8.180 nan 0.000 0.496 399 E N -0.529 119.739 120.200 0.113 0.000 2.455 399 E HA -0.158 4.192 4.350 0.000 0.000 0.202 399 E C 1.796 178.279 176.600 -0.195 0.000 1.045 399 E CA 1.424 57.777 56.400 -0.079 0.000 0.872 399 E CB 0.021 29.400 29.700 -0.535 0.000 0.792 399 E HN 0.237 nan 8.360 nan 0.000 0.542 400 T N -0.913 113.544 114.554 -0.160 0.000 3.053 400 T HA -0.019 4.332 4.350 0.000 0.000 0.236 400 T C 0.966 175.392 174.700 -0.456 0.000 0.996 400 T CA 0.312 62.180 62.100 -0.387 0.000 1.185 400 T CB -0.176 68.368 68.868 -0.540 0.000 0.892 400 T HN 0.306 nan 8.240 nan 0.000 0.432 401 W N 2.078 123.274 121.300 -0.173 0.000 3.139 401 W HA 0.227 4.887 4.660 0.000 0.000 0.260 401 W C 2.064 178.430 176.519 -0.256 0.000 1.312 401 W CA -1.004 56.240 57.345 -0.168 0.000 1.606 401 W CB -0.346 29.114 29.460 0.001 0.000 1.118 401 W HN 0.421 nan 8.180 nan 0.000 0.675 402 W N 0.243 121.270 121.300 -0.456 0.000 2.332 402 W HA -0.212 4.448 4.660 0.000 0.000 0.321 402 W C 1.675 178.004 176.519 -0.317 0.000 1.219 402 W CA 1.857 58.727 57.345 -0.792 0.000 1.277 402 W CB -1.859 26.454 29.460 -1.912 0.000 1.161 402 W HN -0.169 nan 8.180 nan 0.000 0.476 403 T N 1.336 115.134 114.554 -1.261 0.000 2.946 403 T HA -0.277 4.073 4.350 0.000 0.000 0.270 403 T C 1.576 176.089 174.700 -0.312 0.000 1.129 403 T CA 2.303 63.786 62.100 -1.029 0.000 1.103 403 T CB -0.320 67.822 68.868 -1.210 0.000 0.839 403 T HN 0.277 nan 8.240 nan 0.000 0.544 404 E N -0.058 119.988 120.200 -0.257 0.000 2.028 404 E HA -0.050 4.300 4.350 0.000 0.000 0.191 404 E C 0.612 177.055 176.600 -0.262 0.000 0.988 404 E CA 1.296 57.517 56.400 -0.298 0.000 0.799 404 E CB -0.114 29.268 29.700 -0.530 0.000 0.755 404 E HN 0.771 nan 8.360 nan 0.000 0.447 405 Y N -1.301 119.054 120.300 0.092 0.000 2.708 405 Y HA 0.215 4.765 4.550 0.000 0.000 0.287 405 Y C -0.246 175.735 175.900 0.135 0.000 1.145 405 Y CA -0.662 57.491 58.100 0.087 0.000 1.249 405 Y CB -0.276 38.221 38.460 0.062 0.000 1.152 405 Y HN 0.121 nan 8.280 nan 0.000 0.532 406 W N 3.763 125.111 121.300 0.080 0.000 2.247 406 W HA 0.177 4.837 4.660 0.000 0.000 0.394 406 W C -0.202 176.327 176.519 0.017 0.000 0.939 406 W CA -0.025 57.369 57.345 0.083 0.000 1.548 406 W CB 0.314 29.858 29.460 0.140 0.000 1.610 406 W HN 0.374 nan 8.180 nan 0.000 0.336 407 Q N 2.981 122.655 119.800 -0.210 0.000 2.291 407 Q HA 0.141 4.481 4.340 0.000 0.000 0.211 407 Q C 0.626 176.409 176.000 -0.361 0.000 0.925 407 Q CA -0.023 55.667 55.803 -0.187 0.000 0.949 407 Q CB 0.399 29.085 28.738 -0.086 0.000 1.015 407 Q HN 0.287 nan 8.270 nan 0.000 0.477 408 A N 0.249 122.639 122.820 -0.717 0.000 2.299 408 A HA 0.376 4.696 4.320 0.000 0.000 0.332 408 A C 1.033 178.345 177.584 -0.453 0.000 1.131 408 A CA -0.426 51.050 52.037 -0.935 0.000 0.844 408 A CB 0.857 18.701 19.000 -1.926 0.000 1.251 408 A HN 0.248 nan 8.150 nan 0.000 0.486 409 T N -2.092 112.137 114.554 -0.541 0.000 3.051 409 T HA 0.113 4.463 4.350 0.000 0.000 0.255 409 T C 0.483 175.261 174.700 0.129 0.000 1.085 409 T CA 0.269 62.303 62.100 -0.110 0.000 1.109 409 T CB -0.287 68.545 68.868 -0.061 0.000 0.921 409 T HN 0.700 nan 8.240 nan 0.000 0.488 410 W N 0.547 122.067 121.300 0.366 0.000 2.576 410 W HA 0.760 5.420 4.660 0.000 0.000 0.360 410 W C -1.356 175.488 176.519 0.541 0.000 1.109 410 W CA -1.848 55.723 57.345 0.376 0.000 1.237 410 W CB 0.740 30.383 29.460 0.305 0.000 1.369 410 W HN -0.113 nan 8.180 nan 0.000 0.609 411 I N 3.155 124.179 120.570 0.757 0.000 2.497 411 I HA 0.203 4.373 4.170 0.000 0.000 0.284 411 I C -2.090 174.101 176.117 0.124 0.000 1.060 411 I CA -2.191 59.358 61.300 0.415 0.000 1.071 411 I CB 2.052 40.021 38.000 -0.051 0.000 1.216 411 I HN -0.018 nan 8.210 nan 0.000 0.442 412 P HA 0.182 nan 4.420 nan 0.000 0.274 412 P C -0.747 176.346 177.300 -0.345 0.000 1.246 412 P CA -0.372 62.737 63.100 0.016 0.000 0.795 412 P CB 0.848 32.722 31.700 0.289 0.000 1.006 413 E N 0.570 120.637 120.200 -0.222 0.000 2.390 413 E HA 0.215 4.565 4.350 0.000 0.000 0.261 413 E C -0.375 176.090 176.600 -0.225 0.000 1.076 413 E CA 0.400 56.594 56.400 -0.343 0.000 0.905 413 E CB 0.292 29.901 29.700 -0.152 0.000 0.984 413 E HN 0.488 nan 8.360 nan 0.000 0.427 414 W N 0.018 121.240 121.300 -0.128 0.000 3.075 414 W HA 0.646 5.307 4.660 0.000 0.000 0.334 414 W C -0.620 175.637 176.519 -0.436 0.000 1.243 414 W CA -0.998 56.166 57.345 -0.303 0.000 1.170 414 W CB 0.601 29.741 29.460 -0.533 0.000 1.452 414 W HN 0.296 nan 8.180 nan 0.000 0.572 415 E N 0.135 120.158 120.200 -0.294 0.000 2.433 415 E HA 0.660 5.010 4.350 0.000 0.000 0.273 415 E C -1.882 174.239 176.600 -0.798 0.000 0.950 415 E CA -1.118 55.046 56.400 -0.393 0.000 0.796 415 E CB 2.732 32.362 29.700 -0.116 0.000 1.330 415 E HN 0.315 nan 8.360 nan 0.000 0.455 416 F N 0.417 120.346 119.950 -0.035 0.000 2.507 416 F HA 0.334 4.861 4.527 0.000 0.000 0.325 416 F C -0.180 175.604 175.800 -0.027 0.000 1.116 416 F CA -0.963 56.992 58.000 -0.076 0.000 0.930 416 F CB 1.487 40.434 39.000 -0.089 0.000 1.146 416 F HN 0.050 nan 8.300 nan 0.000 0.447 417 V N 3.439 123.423 119.914 0.117 0.000 2.432 417 V HA 0.138 4.258 4.120 0.000 0.000 0.271 417 V C 0.196 176.343 176.094 0.089 0.000 1.046 417 V CA -0.602 61.748 62.300 0.084 0.000 0.945 417 V CB 0.800 32.658 31.823 0.058 0.000 0.992 417 V HN 0.820 nan 8.190 nan 0.000 0.471 418 N N 2.273 121.016 118.700 0.072 0.000 2.275 418 N HA 0.070 4.810 4.740 0.000 0.000 0.236 418 N C 0.044 175.574 175.510 0.034 0.000 1.154 418 N CA -0.317 52.765 53.050 0.053 0.000 0.866 418 N CB 0.699 39.217 38.487 0.052 0.000 1.093 418 N HN 0.677 nan 8.380 nan 0.000 0.515 419 T N -1.572 113.000 114.554 0.030 0.000 2.928 419 T HA 0.457 4.807 4.350 0.000 0.000 0.296 419 T C -3.203 171.499 174.700 0.004 0.000 1.000 419 T CA -1.415 60.694 62.100 0.014 0.000 0.989 419 T CB 2.647 71.522 68.868 0.011 0.000 1.005 419 T HN -0.062 nan 8.240 nan 0.000 0.442 420 P HA 0.441 nan 4.420 nan 0.000 0.281 420 P C -2.682 174.591 177.300 -0.044 0.000 1.286 420 P CA -0.923 62.164 63.100 -0.022 0.000 0.772 420 P CB -0.030 31.655 31.700 -0.024 0.000 0.862 421 P HA 0.297 nan 4.420 nan 0.000 0.293 421 P C 1.104 178.328 177.300 -0.127 0.000 1.291 421 P CA -0.656 62.386 63.100 -0.097 0.000 0.867 421 P CB 0.924 32.581 31.700 -0.071 0.000 1.074 422 L N 1.662 122.761 121.223 -0.206 0.000 2.456 422 L HA -0.077 4.263 4.340 0.000 0.000 0.224 422 L C 2.053 178.806 176.870 -0.194 0.000 1.148 422 L CA 1.387 56.105 54.840 -0.203 0.000 0.825 422 L CB -1.801 40.094 42.059 -0.274 0.000 0.937 422 L HN 0.292 nan 8.230 nan 0.000 0.450 423 V N -0.358 119.426 119.914 -0.216 0.000 2.527 423 V HA -0.260 3.860 4.120 0.000 0.000 0.255 423 V C 1.700 177.784 176.094 -0.016 0.000 1.081 423 V CA 1.676 63.912 62.300 -0.107 0.000 1.092 423 V CB -0.791 31.018 31.823 -0.023 0.000 0.673 423 V HN 0.789 nan 8.190 nan 0.000 0.470 424 K N 0.992 121.375 120.400 -0.028 0.000 2.378 424 K HA 0.311 4.631 4.320 0.000 0.000 0.288 424 K C -0.378 176.228 176.600 0.010 0.000 1.057 424 K CA -0.031 56.251 56.287 -0.008 0.000 0.971 424 K CB 0.158 32.643 32.500 -0.026 0.000 0.975 424 K HN 0.346 nan 8.250 nan 0.000 0.475 425 L N 2.891 124.137 121.223 0.038 0.000 2.426 425 L HA 0.372 4.712 4.340 0.000 0.000 0.260 425 L C 1.501 178.454 176.870 0.138 0.000 1.233 425 L CA -1.255 53.636 54.840 0.085 0.000 1.267 425 L CB -0.149 41.970 42.059 0.099 0.000 1.814 425 L HN 0.725 nan 8.230 nan 0.000 0.561 426 W N 0.126 121.422 121.300 -0.006 0.000 2.418 426 W HA -0.024 4.636 4.660 0.000 0.000 0.292 426 W C -0.566 175.953 176.519 0.001 0.000 1.213 426 W CA 1.574 58.915 57.345 -0.006 0.000 1.283 426 W CB 0.121 29.579 29.460 -0.005 0.000 1.119 426 W HN 0.366 nan 8.180 nan 0.000 0.542 427 Y N 1.079 121.405 120.300 0.044 0.000 2.322 427 Y HA 0.596 5.146 4.550 0.000 0.000 0.324 427 Y C -0.252 175.663 175.900 0.025 0.000 1.027 427 Y CA -0.437 57.623 58.100 -0.067 0.000 1.179 427 Y CB -0.233 38.218 38.460 -0.015 0.000 1.136 427 Y HN 0.168 nan 8.280 nan 0.000 0.449 428 Q N 2.034 121.840 119.800 0.009 0.000 2.348 428 Q HA 0.934 5.274 4.340 0.000 0.000 0.271 428 Q C -0.931 175.097 176.000 0.046 0.000 1.067 428 Q CA -0.436 55.394 55.803 0.044 0.000 0.839 428 Q CB 2.591 31.358 28.738 0.048 0.000 1.354 428 Q HN 1.096 nan 8.270 nan 0.000 0.447 429 L N -0.936 120.329 121.223 0.070 0.000 2.794 429 L HA 0.807 5.147 4.340 0.000 0.000 0.247 429 L C -0.204 176.741 176.870 0.125 0.000 1.765 429 L CA -0.836 54.045 54.840 0.068 0.000 1.880 429 L CB 1.868 43.948 42.059 0.035 0.000 2.151 429 L HN 0.820 nan 8.230 nan 0.000 0.571 430 E N 0.000 120.275 120.200 0.125 0.000 2.725 430 E HA 0.000 4.350 4.350 0.000 0.000 0.291 430 E CA 0.000 56.500 56.400 0.167 0.000 0.976 430 E CB 0.000 29.789 29.700 0.149 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440