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 1hpz_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 0.000 177.317 177.300 0.029 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 I N 1.813 122.401 120.570 0.029 0.000 2.347 2 I HA 0.153 4.323 4.170 0.000 0.000 0.294 2 I C 0.998 177.143 176.117 0.046 0.000 1.090 2 I CA -0.128 61.195 61.300 0.038 0.000 1.314 2 I CB 0.576 38.595 38.000 0.033 0.000 1.423 2 I HN 0.381 nan 8.210 nan 0.000 0.503 3 S N 7.692 123.427 115.700 0.059 0.000 2.505 3 S HA 0.272 4.742 4.470 0.000 0.000 0.276 3 S C -1.146 173.492 174.600 0.063 0.000 1.274 3 S CA -1.112 57.127 58.200 0.064 0.000 1.053 3 S CB 0.791 64.039 63.200 0.080 0.000 0.919 3 S HN 0.529 nan 8.310 nan 0.000 0.490 4 P HA 0.152 nan 4.420 nan 0.000 0.247 4 P C 0.026 177.359 177.300 0.056 0.000 1.225 4 P CA -0.051 63.079 63.100 0.051 0.000 0.768 4 P CB -0.170 31.556 31.700 0.042 0.000 1.020 5 I N 0.534 121.144 120.570 0.066 0.000 2.692 5 I HA 0.016 4.186 4.170 0.000 0.000 0.284 5 I C 1.207 177.368 176.117 0.073 0.000 1.159 5 I CA -0.023 61.319 61.300 0.070 0.000 1.423 5 I CB 0.260 38.311 38.000 0.084 0.000 1.380 5 I HN -0.015 nan 8.210 nan 0.000 0.580 6 E N 4.092 124.332 120.200 0.065 0.000 2.373 6 E HA 0.182 4.532 4.350 0.000 0.000 0.263 6 E C -0.285 176.362 176.600 0.078 0.000 1.073 6 E CA -0.404 56.036 56.400 0.066 0.000 0.894 6 E CB 1.058 30.791 29.700 0.055 0.000 1.008 6 E HN 0.715 nan 8.360 nan 0.000 0.420 7 T N -1.240 113.365 114.554 0.085 0.000 2.937 7 T HA 0.498 4.848 4.350 0.000 0.000 0.283 7 T C -0.364 174.393 174.700 0.095 0.000 1.012 7 T CA -0.896 61.264 62.100 0.099 0.000 0.997 7 T CB 1.338 70.273 68.868 0.112 0.000 1.136 7 T HN 0.142 nan 8.240 nan 0.000 0.551 8 V N 3.207 123.188 119.914 0.111 0.000 2.357 8 V HA 0.413 4.533 4.120 0.000 0.000 0.284 8 V C -2.141 174.041 176.094 0.148 0.000 1.018 8 V CA -2.005 60.371 62.300 0.126 0.000 0.841 8 V CB 0.945 32.859 31.823 0.152 0.000 0.991 8 V HN 0.844 nan 8.190 nan 0.000 0.437 9 P HA 0.061 nan 4.420 nan 0.000 0.263 9 P C -0.615 176.804 177.300 0.198 0.000 1.195 9 P CA 0.247 63.432 63.100 0.141 0.000 0.762 9 P CB 0.853 32.628 31.700 0.126 0.000 0.799 10 V N 5.462 125.408 119.914 0.052 0.000 2.334 10 V HA 0.275 4.395 4.120 0.000 0.000 0.281 10 V C 0.377 176.443 176.094 -0.047 0.000 1.016 10 V CA -0.357 61.861 62.300 -0.136 0.000 0.832 10 V CB 1.169 32.404 31.823 -0.981 0.000 0.999 10 V HN 0.386 nan 8.190 nan 0.000 0.439 11 K N 5.063 125.609 120.400 0.242 0.000 2.394 11 K HA 0.578 4.898 4.320 0.000 0.000 0.260 11 K C -0.542 176.230 176.600 0.287 0.000 0.967 11 K CA -0.619 55.799 56.287 0.220 0.000 0.855 11 K CB 1.997 34.629 32.500 0.220 0.000 1.101 11 K HN 0.472 nan 8.250 nan 0.000 0.433 12 L N 0.350 121.644 121.223 0.119 0.000 2.598 12 L HA 0.431 4.771 4.340 0.000 0.000 0.202 12 L C 0.752 177.631 176.870 0.015 0.000 1.190 12 L CA -0.447 54.438 54.840 0.075 0.000 0.869 12 L CB -0.360 41.656 42.059 -0.072 0.000 1.529 12 L HN 0.423 nan 8.230 nan 0.000 0.520 13 K N 2.222 122.476 120.400 -0.243 0.000 2.315 13 K HA 0.210 4.530 4.320 0.000 0.000 0.291 13 K C -2.243 174.208 176.600 -0.249 0.000 1.074 13 K CA -1.530 54.445 56.287 -0.521 0.000 0.936 13 K CB 0.052 31.849 32.500 -1.172 0.000 1.049 13 K HN 0.460 nan 8.250 nan 0.000 0.471 14 P HA -0.063 nan 4.420 nan 0.000 0.269 14 P C 0.540 177.801 177.300 -0.065 0.000 1.211 14 P CA 0.910 63.981 63.100 -0.048 0.000 0.781 14 P CB 0.496 32.202 31.700 0.009 0.000 0.877 15 G N 0.348 109.127 108.800 -0.036 0.000 2.179 15 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 15 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 15 G C 0.073 174.945 174.900 -0.046 0.000 0.977 15 G CA 0.208 45.291 45.100 -0.029 0.000 0.641 15 G HN 0.526 nan 8.290 nan 0.000 0.533 16 M N 1.046 120.600 119.600 -0.077 0.000 2.067 16 M HA 0.339 4.819 4.480 0.000 0.000 0.286 16 M C -0.720 175.519 176.300 -0.101 0.000 0.922 16 M CA -0.733 54.514 55.300 -0.087 0.000 0.937 16 M CB 1.696 34.216 32.600 -0.134 0.000 1.550 16 M HN 0.131 nan 8.290 nan 0.000 0.433 17 D N 1.786 122.156 120.400 -0.049 0.000 2.414 17 D HA 0.437 5.077 4.640 0.000 0.000 0.251 17 D C 0.486 176.710 176.300 -0.127 0.000 1.252 17 D CA 0.342 54.322 54.000 -0.034 0.000 0.999 17 D CB 1.106 41.983 40.800 0.129 0.000 1.093 17 D HN 0.659 nan 8.370 nan 0.000 0.515 18 G N -0.095 108.570 108.800 -0.225 0.000 2.699 18 G HA2 0.278 4.238 3.960 0.000 0.000 0.246 18 G HA3 0.278 4.238 3.960 0.000 0.000 0.246 18 G C -2.224 172.685 174.900 0.016 0.000 1.219 18 G CA -0.766 44.075 45.100 -0.431 0.000 0.866 18 G HN 0.431 nan 8.290 nan 0.000 0.572 19 P HA 0.252 nan 4.420 nan 0.000 0.275 19 P C -0.860 176.544 177.300 0.173 0.000 1.227 19 P CA -0.120 63.027 63.100 0.077 0.000 0.781 19 P CB 1.157 32.874 31.700 0.028 0.000 0.906 20 K N 1.881 122.343 120.400 0.103 0.000 3.253 20 K HA 0.272 4.592 4.320 0.000 0.000 0.174 20 K C -0.294 176.303 176.600 -0.004 0.000 1.071 20 K CA -0.489 55.834 56.287 0.059 0.000 0.836 20 K CB 0.911 33.435 32.500 0.040 0.000 0.922 20 K HN 0.225 nan 8.250 nan 0.000 0.565 21 V N 0.976 120.878 119.914 -0.019 0.000 3.133 21 V HA 0.186 4.306 4.120 0.000 0.000 0.305 21 V C 0.501 176.507 176.094 -0.147 0.000 1.084 21 V CA -0.724 61.536 62.300 -0.067 0.000 1.089 21 V CB 0.558 32.352 31.823 -0.048 0.000 1.073 21 V HN 0.274 nan 8.190 nan 0.000 0.477 22 K N 2.105 122.351 120.400 -0.256 0.000 2.227 22 K HA 0.357 4.677 4.320 0.000 0.000 0.280 22 K C -0.349 175.918 176.600 -0.555 0.000 1.041 22 K CA -0.591 55.464 56.287 -0.387 0.000 0.905 22 K CB 1.023 33.238 32.500 -0.475 0.000 1.068 22 K HN 0.680 nan 8.250 nan 0.000 0.470 23 Q N 2.853 122.422 119.800 -0.384 0.000 2.307 23 Q HA 0.079 4.419 4.340 0.000 0.000 0.261 23 Q C -1.084 174.741 176.000 -0.291 0.000 1.051 23 Q CA -0.002 55.602 55.803 -0.333 0.000 0.911 23 Q CB 0.218 28.829 28.738 -0.211 0.000 1.227 23 Q HN 0.404 nan 8.270 nan 0.000 0.418 24 W N 6.312 127.623 121.300 0.018 0.000 2.209 24 W HA 0.157 4.817 4.660 0.000 0.000 0.344 24 W C -1.560 174.947 176.519 -0.020 0.000 1.285 24 W CA -1.569 55.813 57.345 0.062 0.000 1.267 24 W CB 0.194 29.782 29.460 0.214 0.000 1.167 24 W HN 0.555 nan 8.180 nan 0.000 0.574 25 P HA 0.142 nan 4.420 nan 0.000 0.271 25 P C -0.855 176.471 177.300 0.043 0.000 1.216 25 P CA 0.327 63.482 63.100 0.092 0.000 0.771 25 P CB 0.890 32.639 31.700 0.081 0.000 0.864 26 L N 1.501 122.704 121.223 -0.033 0.000 2.303 26 L HA 0.485 4.825 4.340 0.000 0.000 0.266 26 L C 0.950 177.748 176.870 -0.120 0.000 1.011 26 L CA -0.936 53.853 54.840 -0.086 0.000 0.818 26 L CB 1.298 43.289 42.059 -0.112 0.000 1.326 26 L HN 0.225 nan 8.230 nan 0.000 0.435 27 T N -0.553 113.904 114.554 -0.160 0.000 2.856 27 T HA -0.028 4.322 4.350 0.000 0.000 0.306 27 T C 1.053 175.658 174.700 -0.159 0.000 1.062 27 T CA -0.147 61.856 62.100 -0.161 0.000 1.083 27 T CB 1.246 70.006 68.868 -0.181 0.000 0.984 27 T HN 0.748 nan 8.240 nan 0.000 0.542 28 E N 1.374 121.496 120.200 -0.130 0.000 2.023 28 E HA -0.258 4.092 4.350 0.000 0.000 0.196 28 E C 2.117 178.621 176.600 -0.161 0.000 1.003 28 E CA 1.924 58.250 56.400 -0.123 0.000 0.809 28 E CB -0.071 29.576 29.700 -0.089 0.000 0.755 28 E HN 0.861 nan 8.360 nan 0.000 0.449 29 E N 0.677 120.781 120.200 -0.160 0.000 2.114 29 E HA -0.282 4.068 4.350 0.000 0.000 0.199 29 E C 1.983 178.336 176.600 -0.411 0.000 1.008 29 E CA 1.616 57.893 56.400 -0.205 0.000 0.810 29 E CB -0.233 29.396 29.700 -0.117 0.000 0.739 29 E HN 0.159 nan 8.360 nan 0.000 0.456 30 K N 0.497 120.634 120.400 -0.437 0.000 2.057 30 K HA -0.069 4.251 4.320 0.000 0.000 0.206 30 K C 2.346 178.701 176.600 -0.408 0.000 1.050 30 K CA 1.509 57.451 56.287 -0.575 0.000 0.935 30 K CB -0.209 32.054 32.500 -0.396 0.000 0.715 30 K HN 0.343 nan 8.250 nan 0.000 0.439 31 I N 1.312 121.721 120.570 -0.268 0.000 2.252 31 I HA -0.256 3.914 4.170 0.000 0.000 0.245 31 I C 2.276 178.285 176.117 -0.180 0.000 1.102 31 I CA 1.298 62.484 61.300 -0.191 0.000 1.385 31 I CB -0.281 37.632 38.000 -0.145 0.000 1.064 31 I HN 0.102 nan 8.210 nan 0.000 0.414 32 K N 1.185 121.471 120.400 -0.191 0.000 2.057 32 K HA -0.136 4.184 4.320 0.000 0.000 0.207 32 K C 2.351 178.850 176.600 -0.169 0.000 1.049 32 K CA 1.519 57.717 56.287 -0.149 0.000 0.931 32 K CB -0.319 32.105 32.500 -0.126 0.000 0.714 32 K HN 0.307 nan 8.250 nan 0.000 0.440 33 A N 1.702 124.337 122.820 -0.307 0.000 1.883 33 A HA -0.179 4.142 4.320 0.000 0.000 0.217 33 A C 2.142 179.623 177.584 -0.171 0.000 1.186 33 A CA 1.446 53.279 52.037 -0.340 0.000 0.624 33 A CB -0.798 17.621 19.000 -0.969 0.000 0.822 33 A HN 0.180 nan 8.150 nan 0.000 0.444 34 L N -0.380 120.736 121.223 -0.179 0.000 2.131 34 L HA -0.168 4.172 4.340 0.000 0.000 0.210 34 L C 2.509 179.385 176.870 0.010 0.000 1.092 34 L CA 1.086 55.897 54.840 -0.049 0.000 0.759 34 L CB -0.708 41.324 42.059 -0.044 0.000 0.903 34 L HN 0.275 nan 8.230 nan 0.000 0.435 35 V N -0.166 119.734 119.914 -0.023 0.000 2.295 35 V HA -0.264 3.856 4.120 0.000 0.000 0.246 35 V C 2.350 178.457 176.094 0.023 0.000 1.049 35 V CA 1.741 64.050 62.300 0.015 0.000 1.024 35 V CB -0.558 31.251 31.823 -0.023 0.000 0.648 35 V HN 0.444 nan 8.190 nan 0.000 0.447 36 E N 0.167 120.364 120.200 -0.004 0.000 2.021 36 E HA -0.259 4.091 4.350 0.000 0.000 0.200 36 E C 2.185 178.792 176.600 0.012 0.000 1.015 36 E CA 2.047 58.450 56.400 0.006 0.000 0.824 36 E CB -0.358 29.349 29.700 0.012 0.000 0.762 36 E HN 0.522 nan 8.360 nan 0.000 0.454 37 I N 0.902 121.486 120.570 0.024 0.000 2.087 37 I HA -0.418 3.752 4.170 0.000 0.000 0.240 37 I C 2.706 178.813 176.117 -0.017 0.000 1.054 37 I CA 1.225 62.538 61.300 0.022 0.000 1.311 37 I CB -0.395 37.641 38.000 0.060 0.000 1.024 37 I HN 0.303 nan 8.210 nan 0.000 0.402 38 C N 0.086 119.394 119.300 0.012 0.000 2.432 38 C HA -0.179 4.281 4.460 0.000 0.000 0.277 38 C C 3.020 177.927 174.990 -0.138 0.000 1.249 38 C CA 1.711 60.694 59.018 -0.058 0.000 1.725 38 C CB -1.216 26.618 27.740 0.156 0.000 2.028 38 C HN 0.545 nan 8.230 nan 0.000 0.477 39 T N 0.380 114.925 114.554 -0.016 0.000 2.699 39 T HA -0.230 4.120 4.350 0.000 0.000 0.268 39 T C 1.648 176.307 174.700 -0.067 0.000 1.036 39 T CA 2.039 64.130 62.100 -0.014 0.000 1.147 39 T CB -0.333 68.546 68.868 0.018 0.000 0.862 39 T HN 0.595 nan 8.240 nan 0.000 0.446 40 E N 1.186 121.346 120.200 -0.068 0.000 2.031 40 E HA -0.062 4.289 4.350 0.000 0.000 0.193 40 E C 2.171 178.692 176.600 -0.133 0.000 0.994 40 E CA 1.383 57.735 56.400 -0.080 0.000 0.800 40 E CB -0.396 29.267 29.700 -0.061 0.000 0.752 40 E HN 0.475 nan 8.360 nan 0.000 0.447 41 M N 0.136 119.625 119.600 -0.185 0.000 2.149 41 M HA -0.182 4.298 4.480 0.000 0.000 0.261 41 M C 2.374 178.517 176.300 -0.262 0.000 1.064 41 M CA 1.844 56.987 55.300 -0.261 0.000 1.102 41 M CB -0.366 32.042 32.600 -0.320 0.000 1.369 41 M HN 0.221 nan 8.290 nan 0.000 0.408 42 E N 0.989 121.016 120.200 -0.287 0.000 2.085 42 E HA -0.229 4.121 4.350 0.000 0.000 0.194 42 E C 1.782 178.297 176.600 -0.141 0.000 0.994 42 E CA 1.449 57.694 56.400 -0.259 0.000 0.801 42 E CB 0.125 29.688 29.700 -0.228 0.000 0.743 42 E HN 0.476 nan 8.360 nan 0.000 0.453 43 K N 0.416 120.749 120.400 -0.111 0.000 2.057 43 K HA -0.129 4.191 4.320 0.000 0.000 0.206 43 K C 1.694 178.249 176.600 -0.076 0.000 1.050 43 K CA 1.304 57.547 56.287 -0.073 0.000 0.935 43 K CB -0.061 32.403 32.500 -0.059 0.000 0.715 43 K HN 0.091 nan 8.250 nan 0.000 0.439 44 E N 0.041 120.178 120.200 -0.105 0.000 2.405 44 E HA -0.042 4.308 4.350 0.000 0.000 0.194 44 E C 0.851 177.398 176.600 -0.088 0.000 1.149 44 E CA 0.212 56.552 56.400 -0.100 0.000 0.933 44 E CB -0.308 29.304 29.700 -0.147 0.000 1.028 44 E HN 0.495 nan 8.360 nan 0.000 0.487 45 G N 1.307 110.061 108.800 -0.077 0.000 2.448 45 G HA2 -0.497 3.463 3.960 0.000 0.000 0.257 45 G HA3 -0.497 3.463 3.960 0.000 0.000 0.257 45 G C 1.090 175.955 174.900 -0.059 0.000 0.997 45 G CA 1.312 46.381 45.100 -0.051 0.000 0.635 45 G HN 0.396 nan 8.290 nan 0.000 0.556 46 K N 0.246 120.589 120.400 -0.095 0.000 2.032 46 K HA -0.084 4.236 4.320 0.000 0.000 0.218 46 K C 1.657 178.177 176.600 -0.134 0.000 1.054 46 K CA 1.825 58.057 56.287 -0.092 0.000 0.941 46 K CB -0.298 32.077 32.500 -0.209 0.000 0.720 46 K HN 0.847 nan 8.250 nan 0.000 0.449 47 I N -3.172 117.250 120.570 -0.247 0.000 2.957 47 I HA 0.407 4.577 4.170 0.000 0.000 0.310 47 I C -1.006 175.001 176.117 -0.183 0.000 1.063 47 I CA -0.953 60.188 61.300 -0.265 0.000 1.033 47 I CB 2.568 40.303 38.000 -0.442 0.000 1.230 47 I HN -0.241 nan 8.210 nan 0.000 0.447 48 S N 2.188 117.859 115.700 -0.049 0.000 2.575 48 S HA 0.393 4.863 4.470 0.000 0.000 0.278 48 S C -0.826 173.888 174.600 0.190 0.000 1.139 48 S CA -0.984 57.245 58.200 0.049 0.000 0.954 48 S CB 1.704 64.921 63.200 0.027 0.000 1.054 48 S HN 0.551 nan 8.310 nan 0.000 0.483 49 K N 1.756 122.334 120.400 0.296 0.000 2.518 49 K HA 0.224 4.544 4.320 0.000 0.000 0.276 49 K C -0.347 176.252 176.600 -0.002 0.000 0.974 49 K CA 0.365 56.715 56.287 0.105 0.000 0.986 49 K CB 0.025 32.510 32.500 -0.025 0.000 0.901 49 K HN 0.447 nan 8.250 nan 0.000 0.497 50 I N -0.670 119.853 120.570 -0.078 0.000 3.294 50 I HA 0.468 4.639 4.170 0.000 0.000 0.311 50 I C 0.697 176.756 176.117 -0.096 0.000 1.111 50 I CA -0.915 60.343 61.300 -0.070 0.000 0.976 50 I CB 1.402 39.364 38.000 -0.064 0.000 1.260 50 I HN 0.594 nan 8.210 nan 0.000 0.474 51 G N 0.096 108.847 108.800 -0.081 0.000 2.736 51 G HA2 0.535 4.495 3.960 0.000 0.000 0.229 51 G HA3 0.535 4.495 3.960 0.000 0.000 0.229 51 G C -1.999 172.844 174.900 -0.095 0.000 1.380 51 G CA -0.787 44.261 45.100 -0.086 0.000 1.040 51 G HN 0.511 nan 8.290 nan 0.000 0.568 52 P HA 0.012 nan 4.420 nan 0.000 0.224 52 P C 1.008 178.247 177.300 -0.101 0.000 1.157 52 P CA 1.054 64.096 63.100 -0.097 0.000 0.799 52 P CB 0.181 31.830 31.700 -0.085 0.000 0.809 53 E N 0.355 120.504 120.200 -0.086 0.000 2.233 53 E HA -0.179 4.172 4.350 0.000 0.000 0.199 53 E C 1.163 177.699 176.600 -0.106 0.000 1.004 53 E CA 0.804 57.154 56.400 -0.084 0.000 0.819 53 E CB -1.305 28.359 29.700 -0.060 0.000 0.738 53 E HN 0.189 nan 8.360 nan 0.000 0.478 54 N N 1.254 119.892 118.700 -0.103 0.000 2.439 54 N HA 0.060 4.800 4.740 0.000 0.000 0.243 54 N C -1.893 173.513 175.510 -0.175 0.000 1.088 54 N CA -1.969 51.020 53.050 -0.102 0.000 0.940 54 N CB 0.942 39.398 38.487 -0.053 0.000 1.180 54 N HN -0.043 nan 8.380 nan 0.000 0.505 55 P HA 0.063 nan 4.420 nan 0.000 0.255 55 P C -0.421 176.659 177.300 -0.367 0.000 1.248 55 P CA 0.222 63.092 63.100 -0.384 0.000 0.807 55 P CB 0.141 31.561 31.700 -0.466 0.000 1.150 56 Y N 0.378 120.649 120.300 -0.049 0.000 2.295 56 Y HA 0.458 5.009 4.550 0.000 0.000 0.331 56 Y C 1.295 177.170 175.900 -0.042 0.000 1.311 56 Y CA -0.127 57.958 58.100 -0.025 0.000 1.430 56 Y CB 0.382 38.854 38.460 0.019 0.000 1.339 56 Y HN -0.110 nan 8.280 nan 0.000 0.552 57 N N -1.468 117.319 118.700 0.145 0.000 3.020 57 N HA 0.479 5.219 4.740 0.000 0.000 0.248 57 N C -1.995 173.535 175.510 0.033 0.000 1.480 57 N CA -0.448 52.635 53.050 0.054 0.000 0.874 57 N CB 2.327 40.801 38.487 -0.023 0.000 1.433 57 N HN 0.653 nan 8.380 nan 0.000 0.530 58 T N 1.513 116.071 114.554 0.006 0.000 3.097 58 T HA 0.378 4.728 4.350 0.000 0.000 0.332 58 T C -2.965 171.683 174.700 -0.088 0.000 1.269 58 T CA -0.488 61.569 62.100 -0.072 0.000 1.076 58 T CB 2.201 70.954 68.868 -0.192 0.000 1.209 58 T HN 0.279 nan 8.240 nan 0.000 0.474 59 P HA 0.324 nan 4.420 nan 0.000 0.269 59 P C -0.794 176.358 177.300 -0.247 0.000 1.209 59 P CA -0.407 62.594 63.100 -0.166 0.000 0.776 59 P CB 0.522 32.278 31.700 0.093 0.000 0.876 60 V N 0.327 119.923 119.914 -0.530 0.000 2.925 60 V HA 0.775 4.895 4.120 0.000 0.000 0.311 60 V C -1.172 174.465 176.094 -0.763 0.000 1.104 60 V CA -0.798 61.287 62.300 -0.359 0.000 0.954 60 V CB 1.765 33.570 31.823 -0.030 0.000 1.022 60 V HN 0.298 nan 8.190 nan 0.000 0.427 61 F N 1.033 121.029 119.950 0.076 0.000 2.664 61 F HA 0.916 5.443 4.527 0.000 0.000 0.317 61 F C 0.226 176.044 175.800 0.030 0.000 1.108 61 F CA -0.515 57.492 58.000 0.011 0.000 0.957 61 F CB 2.158 41.126 39.000 -0.053 0.000 1.365 61 F HN 0.860 nan 8.300 nan 0.000 0.475 62 A N 2.367 125.306 122.820 0.197 0.000 2.285 62 A HA 0.789 5.109 4.320 0.000 0.000 0.310 62 A C -0.953 176.899 177.584 0.447 0.000 1.266 62 A CA -0.446 51.738 52.037 0.244 0.000 0.832 62 A CB 0.134 19.049 19.000 -0.142 0.000 1.163 62 A HN 0.539 nan 8.150 nan 0.000 0.499 63 I N 1.100 121.926 120.570 0.427 0.000 3.100 63 I HA 0.519 4.689 4.170 0.000 0.000 0.312 63 I C 0.074 176.273 176.117 0.137 0.000 1.063 63 I CA -0.701 60.765 61.300 0.276 0.000 1.031 63 I CB 1.811 39.951 38.000 0.233 0.000 1.243 63 I HN 0.509 nan 8.210 nan 0.000 0.483 64 K N 2.267 122.635 120.400 -0.053 0.000 3.084 64 K HA 0.187 4.507 4.320 0.000 0.000 0.172 64 K C 0.685 177.220 176.600 -0.108 0.000 1.078 64 K CA -0.224 55.936 56.287 -0.212 0.000 0.875 64 K CB 1.339 33.592 32.500 -0.412 0.000 1.064 64 K HN 0.502 nan 8.250 nan 0.000 0.597 65 K N 2.089 122.464 120.400 -0.042 0.000 1.985 65 K HA -0.218 4.102 4.320 0.000 0.000 0.210 65 K C 2.096 178.666 176.600 -0.050 0.000 1.047 65 K CA 2.076 58.341 56.287 -0.036 0.000 0.932 65 K CB 0.137 32.630 32.500 -0.012 0.000 0.716 65 K HN 0.258 nan 8.250 nan 0.000 0.439 66 K N 1.226 121.597 120.400 -0.048 0.000 1.976 66 K HA -0.224 4.096 4.320 0.000 0.000 0.233 66 K C 1.264 177.825 176.600 -0.065 0.000 1.032 66 K CA 2.452 58.708 56.287 -0.052 0.000 1.032 66 K CB -0.790 31.679 32.500 -0.051 0.000 0.733 66 K HN 0.552 nan 8.250 nan 0.000 0.448 67 D N -1.487 118.864 120.400 -0.081 0.000 3.285 67 D HA 0.135 4.775 4.640 0.000 0.000 0.314 67 D C -0.982 175.259 176.300 -0.098 0.000 1.601 67 D CA 0.924 54.877 54.000 -0.079 0.000 0.772 67 D CB -0.400 40.363 40.800 -0.062 0.000 1.312 67 D HN 0.870 nan 8.370 nan 0.000 0.550 68 S N -0.878 114.738 115.700 -0.140 0.000 3.866 68 S HA -0.211 4.259 4.470 0.000 0.000 0.427 68 S C 0.778 175.250 174.600 -0.213 0.000 0.891 68 S CA 1.528 59.608 58.200 -0.199 0.000 1.275 68 S CB -2.603 60.508 63.200 -0.149 0.000 0.872 68 S HN 0.438 nan 8.310 nan 0.000 0.562 69 T N -3.044 111.364 114.554 -0.243 0.000 3.550 69 T HA 0.615 4.965 4.350 0.000 0.000 0.261 69 T C 0.551 175.092 174.700 -0.264 0.000 0.990 69 T CA 0.724 62.701 62.100 -0.205 0.000 1.142 69 T CB -0.255 68.545 68.868 -0.113 0.000 1.173 69 T HN 1.497 nan 8.240 nan 0.000 0.405 70 K N 0.383 120.658 120.400 -0.208 0.000 2.098 70 K HA 0.625 4.945 4.320 0.000 0.000 0.258 70 K C -1.154 175.325 176.600 -0.201 0.000 0.973 70 K CA -0.918 55.284 56.287 -0.141 0.000 0.898 70 K CB 0.173 32.660 32.500 -0.021 0.000 1.057 70 K HN 0.484 nan 8.250 nan 0.000 0.447 71 W N 2.551 123.859 121.300 0.013 0.000 2.322 71 W HA 0.398 5.058 4.660 0.000 0.000 0.307 71 W C 0.562 177.105 176.519 0.040 0.000 1.220 71 W CA -0.492 56.865 57.345 0.020 0.000 1.210 71 W CB 1.159 30.628 29.460 0.016 0.000 1.223 71 W HN 0.461 nan 8.180 nan 0.000 0.511 72 R N 3.121 123.794 120.500 0.288 0.000 2.368 72 R HA 0.230 4.570 4.340 0.000 0.000 0.302 72 R C -0.095 176.363 176.300 0.263 0.000 1.002 72 R CA -1.043 55.192 56.100 0.224 0.000 0.929 72 R CB 1.345 31.741 30.300 0.160 0.000 1.073 72 R HN 0.351 nan 8.270 nan 0.000 0.464 73 K N 4.268 124.807 120.400 0.232 0.000 2.231 73 K HA 0.115 4.435 4.320 0.000 0.000 0.275 73 K C -0.647 176.099 176.600 0.243 0.000 1.105 73 K CA -0.527 55.891 56.287 0.219 0.000 0.931 73 K CB 0.240 32.848 32.500 0.180 0.000 1.296 73 K HN 0.349 nan 8.250 nan 0.000 0.446 74 L N 4.536 125.932 121.223 0.289 0.000 2.371 74 L HA 0.238 4.578 4.340 0.000 0.000 0.272 74 L C -0.978 176.104 176.870 0.353 0.000 1.124 74 L CA -0.112 54.936 54.840 0.347 0.000 0.816 74 L CB 1.437 43.741 42.059 0.409 0.000 1.129 74 L HN 0.293 nan 8.230 nan 0.000 0.448 75 V N 3.373 123.463 119.914 0.294 0.000 2.483 75 V HA 0.243 4.363 4.120 0.000 0.000 0.297 75 V C -0.754 175.385 176.094 0.074 0.000 1.027 75 V CA -0.848 61.498 62.300 0.077 0.000 0.855 75 V CB 1.553 33.268 31.823 -0.179 0.000 0.995 75 V HN 0.693 nan 8.190 nan 0.000 0.424 76 D N 3.215 123.695 120.400 0.133 0.000 2.455 76 D HA 0.258 4.898 4.640 0.000 0.000 0.234 76 D C 0.327 176.593 176.300 -0.057 0.000 1.224 76 D CA 0.098 54.197 54.000 0.165 0.000 0.999 76 D CB 0.159 41.189 40.800 0.384 0.000 1.072 76 D HN 0.416 nan 8.370 nan 0.000 0.514 77 F N 1.720 121.752 119.950 0.136 0.000 2.732 77 F HA 0.235 4.762 4.527 0.000 0.000 0.303 77 F C 2.078 177.930 175.800 0.087 0.000 1.110 77 F CA -0.187 57.867 58.000 0.090 0.000 1.355 77 F CB 0.009 39.077 39.000 0.112 0.000 1.081 77 F HN 0.291 nan 8.300 nan 0.000 0.565 78 R N 0.231 120.840 120.500 0.182 0.000 2.174 78 R HA -0.219 4.121 4.340 0.000 0.000 0.253 78 R C 1.957 178.312 176.300 0.091 0.000 1.165 78 R CA 1.604 57.760 56.100 0.093 0.000 0.984 78 R CB -0.180 30.101 30.300 -0.033 0.000 0.873 78 R HN 0.296 nan 8.270 nan 0.000 0.456 79 E N 0.293 120.548 120.200 0.092 0.000 2.030 79 E HA -0.111 4.239 4.350 0.000 0.000 0.189 79 E C 1.988 178.641 176.600 0.089 0.000 0.974 79 E CA 0.478 56.919 56.400 0.069 0.000 0.807 79 E CB -0.300 29.427 29.700 0.045 0.000 0.771 79 E HN 0.095 nan 8.360 nan 0.000 0.451 80 L N 2.516 123.814 121.223 0.125 0.000 2.021 80 L HA -0.263 4.077 4.340 0.000 0.000 0.215 80 L C 1.665 178.642 176.870 0.178 0.000 1.074 80 L CA 1.738 56.633 54.840 0.092 0.000 0.760 80 L CB -0.821 41.293 42.059 0.092 0.000 0.889 80 L HN 0.058 nan 8.230 nan 0.000 0.433 81 N N 0.266 119.138 118.700 0.287 0.000 2.005 81 N HA -0.251 4.489 4.740 0.000 0.000 0.199 81 N C 1.727 177.349 175.510 0.188 0.000 1.054 81 N CA 2.031 55.265 53.050 0.307 0.000 0.864 81 N CB -0.538 38.089 38.487 0.234 0.000 1.063 81 N HN 0.401 nan 8.380 nan 0.000 0.428 82 K N 0.566 121.042 120.400 0.126 0.000 2.127 82 K HA -0.159 4.161 4.320 0.000 0.000 0.212 82 K C 1.993 178.630 176.600 0.062 0.000 1.050 82 K CA 1.307 57.644 56.287 0.084 0.000 0.929 82 K CB -0.110 32.420 32.500 0.050 0.000 0.715 82 K HN 0.218 nan 8.250 nan 0.000 0.457 83 R N -0.024 120.499 120.500 0.038 0.000 2.092 83 R HA -0.075 4.265 4.340 0.000 0.000 0.231 83 R C 2.450 178.740 176.300 -0.017 0.000 1.119 83 R CA 2.001 58.082 56.100 -0.031 0.000 0.970 83 R CB -0.850 29.399 30.300 -0.084 0.000 0.864 83 R HN 0.525 nan 8.270 nan 0.000 0.440 84 T N -2.442 112.158 114.554 0.077 0.000 3.286 84 T HA 0.012 4.362 4.350 0.000 0.000 0.237 84 T C 1.837 176.633 174.700 0.160 0.000 0.969 84 T CA -0.276 61.861 62.100 0.062 0.000 1.298 84 T CB -0.268 68.635 68.868 0.058 0.000 1.053 84 T HN -0.139 nan 8.240 nan 0.000 0.402 85 Q N 1.445 121.355 119.800 0.183 0.000 2.268 85 Q HA -0.224 4.116 4.340 0.000 0.000 0.210 85 Q C 1.783 177.936 176.000 0.255 0.000 0.988 85 Q CA 1.708 57.612 55.803 0.169 0.000 0.883 85 Q CB -0.744 28.020 28.738 0.044 0.000 0.911 85 Q HN 0.637 nan 8.270 nan 0.000 0.430 86 D N -1.265 119.290 120.400 0.258 0.000 2.312 86 D HA -0.112 4.528 4.640 0.000 0.000 0.211 86 D C 0.602 177.154 176.300 0.420 0.000 0.964 86 D CA 0.427 54.590 54.000 0.273 0.000 0.877 86 D CB 0.141 41.078 40.800 0.228 0.000 0.924 86 D HN 0.185 nan 8.370 nan 0.000 0.515 87 F N -1.329 118.753 119.950 0.221 0.000 2.695 87 F HA 0.147 4.674 4.527 0.000 0.000 0.303 87 F C 0.573 176.533 175.800 0.266 0.000 1.091 87 F CA -0.215 57.923 58.000 0.230 0.000 1.300 87 F CB 0.200 39.356 39.000 0.260 0.000 1.071 87 F HN -0.009 nan 8.300 nan 0.000 0.578 88 W N -0.196 121.164 121.300 0.100 0.000 2.771 88 W HA 0.313 4.973 4.660 0.000 0.000 0.412 88 W C 1.686 178.178 176.519 -0.045 0.000 0.965 88 W CA -0.639 56.699 57.345 -0.013 0.000 2.045 88 W CB -0.510 28.910 29.460 -0.066 0.000 1.176 88 W HN 0.009 nan 8.180 nan 0.000 0.634 89 E N -0.385 119.900 120.200 0.141 0.000 2.400 89 E HA -0.020 4.330 4.350 0.000 0.000 0.195 89 E C 1.230 177.838 176.600 0.013 0.000 1.012 89 E CA 0.860 57.309 56.400 0.081 0.000 0.875 89 E CB 0.614 30.372 29.700 0.097 0.000 0.859 89 E HN 0.086 nan 8.360 nan 0.000 0.498 90 V N 0.006 119.889 119.914 -0.052 0.000 3.090 90 V HA -0.020 4.100 4.120 0.000 0.000 0.237 90 V C 2.049 178.043 176.094 -0.166 0.000 1.209 90 V CA 0.358 62.596 62.300 -0.104 0.000 1.209 90 V CB 0.124 31.859 31.823 -0.148 0.000 0.971 90 V HN 0.127 nan 8.190 nan 0.000 0.477 91 Q N -0.457 119.189 119.800 -0.257 0.000 2.508 91 Q HA -0.078 4.262 4.340 0.000 0.000 0.214 91 Q C 1.010 176.768 176.000 -0.404 0.000 0.979 91 Q CA 1.181 56.734 55.803 -0.417 0.000 0.911 91 Q CB 0.321 28.615 28.738 -0.740 0.000 0.969 91 Q HN 0.460 nan 8.270 nan 0.000 0.504 92 L N -1.702 119.377 121.223 -0.241 0.000 4.241 92 L HA 0.285 4.625 4.340 0.000 0.000 0.426 92 L C -0.036 176.798 176.870 -0.059 0.000 1.173 92 L CA 0.177 54.922 54.840 -0.157 0.000 1.461 92 L CB 0.214 42.175 42.059 -0.164 0.000 1.481 92 L HN 0.051 nan 8.230 nan 0.000 0.591 93 G N 0.937 109.714 108.800 -0.038 0.000 2.432 93 G HA2 0.372 4.332 3.960 0.000 0.000 0.239 93 G HA3 0.372 4.332 3.960 0.000 0.000 0.239 93 G C -0.031 174.897 174.900 0.047 0.000 1.291 93 G CA -0.156 44.956 45.100 0.020 0.000 0.863 93 G HN 0.223 nan 8.290 nan 0.000 0.560 94 I N 4.370 125.002 120.570 0.103 0.000 2.301 94 I HA 0.193 4.364 4.170 0.000 0.000 0.292 94 I C -1.441 174.816 176.117 0.235 0.000 1.046 94 I CA -1.683 59.712 61.300 0.158 0.000 1.282 94 I CB 1.248 39.361 38.000 0.188 0.000 1.409 94 I HN 0.359 nan 8.210 nan 0.000 0.484 95 P HA -0.066 nan 4.420 nan 0.000 0.268 95 P C -0.749 176.593 177.300 0.069 0.000 1.208 95 P CA 0.174 63.335 63.100 0.101 0.000 0.777 95 P CB 0.709 32.434 31.700 0.041 0.000 0.875 96 H N 3.365 122.337 119.070 -0.163 0.000 2.467 96 H HA 0.288 4.844 4.556 0.000 0.000 0.326 96 H C -2.039 173.070 175.328 -0.364 0.000 1.094 96 H CA -1.970 53.779 56.048 -0.498 0.000 1.253 96 H CB 1.393 30.854 29.762 -0.501 0.000 1.439 96 H HN 0.261 nan 8.280 nan 0.000 0.479 97 P HA 0.152 nan 4.420 nan 0.000 0.274 97 P C 0.203 177.147 177.300 -0.593 0.000 1.470 97 P CA -0.325 62.429 63.100 -0.577 0.000 1.001 97 P CB 0.542 31.951 31.700 -0.485 0.000 1.332 98 A N 3.195 125.865 122.820 -0.250 0.000 2.259 98 A HA 0.067 4.387 4.320 0.000 0.000 0.212 98 A C 1.861 179.354 177.584 -0.151 0.000 1.178 98 A CA 1.339 53.306 52.037 -0.117 0.000 0.734 98 A CB -0.777 18.199 19.000 -0.040 0.000 0.774 98 A HN 0.572 nan 8.150 nan 0.000 0.481 99 G N -1.288 107.397 108.800 -0.191 0.000 2.850 99 G HA2 0.187 4.147 3.960 0.000 0.000 0.211 99 G HA3 0.187 4.147 3.960 0.000 0.000 0.211 99 G C 1.160 175.955 174.900 -0.174 0.000 1.124 99 G CA 0.544 45.552 45.100 -0.154 0.000 0.769 99 G HN 0.381 nan 8.290 nan 0.000 0.535 100 L N 2.141 123.222 121.223 -0.237 0.000 2.064 100 L HA -0.180 4.160 4.340 0.000 0.000 0.216 100 L C 2.775 179.539 176.870 -0.177 0.000 1.077 100 L CA 2.599 57.310 54.840 -0.216 0.000 0.766 100 L CB -0.517 41.357 42.059 -0.308 0.000 0.890 100 L HN 0.429 nan 8.230 nan 0.000 0.435 101 K N -0.644 119.649 120.400 -0.178 0.000 2.057 101 K HA -0.183 4.137 4.320 0.000 0.000 0.206 101 K C 1.872 178.379 176.600 -0.155 0.000 1.050 101 K CA 1.664 57.851 56.287 -0.167 0.000 0.935 101 K CB -0.572 31.810 32.500 -0.197 0.000 0.715 101 K HN 0.284 nan 8.250 nan 0.000 0.439 102 K N 1.146 121.465 120.400 -0.136 0.000 2.519 102 K HA -0.025 4.295 4.320 0.000 0.000 0.196 102 K C 0.820 177.348 176.600 -0.120 0.000 1.041 102 K CA 0.094 56.316 56.287 -0.109 0.000 0.954 102 K CB -0.281 32.164 32.500 -0.091 0.000 0.774 102 K HN 0.192 nan 8.250 nan 0.000 0.480 103 N N 1.723 120.334 118.700 -0.149 0.000 2.260 103 N HA -0.069 4.671 4.740 0.000 0.000 0.230 103 N C 0.673 176.072 175.510 -0.185 0.000 1.323 103 N CA 0.628 53.582 53.050 -0.160 0.000 0.897 103 N CB 0.807 39.191 38.487 -0.173 0.000 1.146 103 N HN 0.009 nan 8.380 nan 0.000 0.460 104 K N -0.705 119.581 120.400 -0.190 0.000 2.348 104 K HA 0.128 4.448 4.320 0.000 0.000 0.194 104 K C -0.414 176.029 176.600 -0.262 0.000 1.052 104 K CA 0.053 56.230 56.287 -0.183 0.000 1.004 104 K CB 0.257 32.680 32.500 -0.129 0.000 0.873 104 K HN 0.332 nan 8.250 nan 0.000 0.523 105 S N 0.155 115.638 115.700 -0.361 0.000 2.563 105 S HA 0.430 4.900 4.470 0.000 0.000 0.279 105 S C -1.736 172.598 174.600 -0.443 0.000 1.155 105 S CA -0.751 57.127 58.200 -0.537 0.000 0.928 105 S CB 1.666 64.500 63.200 -0.609 0.000 1.107 105 S HN -0.043 nan 8.310 nan 0.000 0.462 106 V N 3.233 122.950 119.914 -0.329 0.000 2.876 106 V HA 0.743 4.863 4.120 0.000 0.000 0.312 106 V C -0.254 175.865 176.094 0.042 0.000 1.085 106 V CA -0.574 61.672 62.300 -0.091 0.000 0.945 106 V CB 2.381 34.186 31.823 -0.031 0.000 1.017 106 V HN 0.858 nan 8.190 nan 0.000 0.428 107 T N 2.568 117.198 114.554 0.127 0.000 2.886 107 T HA 0.644 4.994 4.350 0.000 0.000 0.292 107 T C -0.827 173.896 174.700 0.039 0.000 1.012 107 T CA -0.396 61.771 62.100 0.113 0.000 0.982 107 T CB 1.813 70.739 68.868 0.096 0.000 1.018 107 T HN 0.420 nan 8.240 nan 0.000 0.451 108 V N 4.746 124.656 119.914 -0.006 0.000 2.459 108 V HA 0.761 4.881 4.120 0.000 0.000 0.295 108 V C -0.773 175.245 176.094 -0.126 0.000 1.029 108 V CA -0.980 61.192 62.300 -0.213 0.000 0.874 108 V CB 0.981 32.604 31.823 -0.333 0.000 0.985 108 V HN 0.762 nan 8.190 nan 0.000 0.438 109 L N 1.007 122.128 121.223 -0.171 0.000 2.445 109 L HA 0.776 5.116 4.340 0.000 0.000 0.262 109 L C -0.682 176.120 176.870 -0.113 0.000 0.974 109 L CA -0.743 54.035 54.840 -0.104 0.000 0.822 109 L CB 1.511 43.522 42.059 -0.079 0.000 1.339 109 L HN 0.505 nan 8.230 nan 0.000 0.409 110 D N 1.193 121.539 120.400 -0.090 0.000 2.443 110 D HA 0.455 5.095 4.640 0.000 0.000 0.239 110 D C 0.118 176.343 176.300 -0.125 0.000 1.136 110 D CA 0.361 54.303 54.000 -0.097 0.000 0.879 110 D CB 1.168 41.919 40.800 -0.081 0.000 1.195 110 D HN 0.498 nan 8.370 nan 0.000 0.443 111 V N 3.192 123.002 119.914 -0.173 0.000 3.293 111 V HA 0.273 4.393 4.120 0.000 0.000 0.381 111 V C 1.472 177.241 176.094 -0.540 0.000 1.465 111 V CA 0.020 62.160 62.300 -0.267 0.000 1.331 111 V CB 0.667 32.383 31.823 -0.177 0.000 1.160 111 V HN 0.718 nan 8.190 nan 0.000 0.565 112 G N 1.565 110.079 108.800 -0.476 0.000 2.394 112 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 112 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 112 G C 0.946 175.238 174.900 -1.012 0.000 1.165 112 G CA 1.185 45.861 45.100 -0.707 0.000 0.784 112 G HN 0.678 nan 8.290 nan 0.000 0.535 113 D N 1.471 121.492 120.400 -0.633 0.000 2.393 113 D HA 0.049 4.689 4.640 0.000 0.000 0.220 113 D C 2.190 178.196 176.300 -0.490 0.000 0.974 113 D CA 0.890 54.601 54.000 -0.482 0.000 0.931 113 D CB -0.348 40.402 40.800 -0.084 0.000 0.889 113 D HN 0.357 nan 8.370 nan 0.000 0.512 114 A N 0.535 122.886 122.820 -0.781 0.000 1.873 114 A HA -0.157 4.163 4.320 0.000 0.000 0.215 114 A C 1.602 178.795 177.584 -0.651 0.000 1.186 114 A CA 0.936 52.530 52.037 -0.739 0.000 0.616 114 A CB -1.072 17.304 19.000 -1.040 0.000 0.823 114 A HN 0.345 nan 8.150 nan 0.000 0.442 115 Y N -1.546 118.413 120.300 -0.568 0.000 2.574 115 Y HA 0.003 4.553 4.550 0.000 0.000 0.294 115 Y C 1.766 177.668 175.900 0.002 0.000 1.142 115 Y CA -0.450 57.469 58.100 -0.303 0.000 1.314 115 Y CB -1.111 37.176 38.460 -0.288 0.000 0.991 115 Y HN 0.245 nan 8.280 nan 0.000 0.555 116 F N 0.821 120.800 119.950 0.047 0.000 2.202 116 F HA -0.251 4.276 4.527 0.000 0.000 0.301 116 F C 2.529 178.394 175.800 0.108 0.000 1.082 116 F CA 1.094 59.150 58.000 0.093 0.000 1.313 116 F CB -1.060 37.964 39.000 0.039 0.000 1.024 116 F HN 0.192 nan 8.300 nan 0.000 0.495 117 S N -1.075 114.802 115.700 0.294 0.000 2.425 117 S HA 0.031 4.501 4.470 0.000 0.000 0.225 117 S C 0.841 175.574 174.600 0.222 0.000 1.024 117 S CA 0.045 58.377 58.200 0.220 0.000 0.951 117 S CB -0.929 62.384 63.200 0.188 0.000 0.796 117 S HN -0.065 nan 8.310 nan 0.000 0.498 118 V N 5.505 125.579 119.914 0.266 0.000 2.585 118 V HA 0.253 4.373 4.120 0.000 0.000 0.296 118 V C -1.819 174.413 176.094 0.230 0.000 1.035 118 V CA -1.665 60.790 62.300 0.258 0.000 1.084 118 V CB 0.272 32.295 31.823 0.332 0.000 0.953 118 V HN 0.358 nan 8.190 nan 0.000 0.483 119 P HA 0.354 nan 4.420 nan 0.000 0.276 119 P C -0.979 176.429 177.300 0.181 0.000 1.252 119 P CA -0.533 62.669 63.100 0.171 0.000 0.802 119 P CB 1.519 33.300 31.700 0.135 0.000 1.035 120 L N 1.055 122.387 121.223 0.181 0.000 2.362 120 L HA 0.478 4.818 4.340 0.000 0.000 0.271 120 L C -0.294 176.681 176.870 0.175 0.000 1.002 120 L CA -0.753 54.205 54.840 0.196 0.000 0.818 120 L CB 1.153 43.353 42.059 0.235 0.000 1.298 120 L HN 0.238 nan 8.230 nan 0.000 0.420 121 D N 2.006 122.511 120.400 0.174 0.000 2.629 121 D HA -0.121 4.519 4.640 0.000 0.000 0.228 121 D C 0.924 177.328 176.300 0.174 0.000 1.127 121 D CA 0.693 54.790 54.000 0.162 0.000 0.855 121 D CB 1.001 41.889 40.800 0.147 0.000 1.180 121 D HN 0.699 nan 8.370 nan 0.000 0.484 122 E N 2.018 122.298 120.200 0.134 0.000 2.047 122 E HA -0.154 4.196 4.350 0.000 0.000 0.191 122 E C 0.381 177.045 176.600 0.107 0.000 0.987 122 E CA 1.361 57.825 56.400 0.107 0.000 0.799 122 E CB -0.085 29.664 29.700 0.082 0.000 0.752 122 E HN 0.522 nan 8.360 nan 0.000 0.449 123 D N -0.966 119.513 120.400 0.132 0.000 2.494 123 D HA 0.056 4.696 4.640 0.000 0.000 0.249 123 D C -0.095 176.343 176.300 0.230 0.000 1.223 123 D CA 0.193 54.274 54.000 0.135 0.000 0.865 123 D CB -0.127 40.756 40.800 0.140 0.000 0.974 123 D HN 0.204 nan 8.370 nan 0.000 0.491 124 F N -0.842 119.104 119.950 -0.006 0.000 2.897 124 F HA 0.194 4.721 4.527 0.000 0.000 0.377 124 F C 1.549 177.292 175.800 -0.095 0.000 0.917 124 F CA -0.176 57.830 58.000 0.010 0.000 1.079 124 F CB 0.406 39.447 39.000 0.067 0.000 1.068 124 F HN -0.256 nan 8.300 nan 0.000 0.581 125 R N 1.788 122.259 120.500 -0.048 0.000 2.133 125 R HA -0.227 4.113 4.340 0.000 0.000 0.247 125 R C 2.190 178.334 176.300 -0.260 0.000 1.151 125 R CA 2.227 58.275 56.100 -0.087 0.000 0.971 125 R CB -0.603 29.715 30.300 0.029 0.000 0.866 125 R HN 0.430 nan 8.270 nan 0.000 0.447 126 K N 0.191 120.354 120.400 -0.396 0.000 2.077 126 K HA -0.250 4.070 4.320 0.000 0.000 0.213 126 K C 1.535 177.837 176.600 -0.496 0.000 1.051 126 K CA 2.121 58.145 56.287 -0.439 0.000 0.929 126 K CB -0.708 31.452 32.500 -0.566 0.000 0.715 126 K HN 0.236 nan 8.250 nan 0.000 0.451 127 Y N 2.530 122.499 120.300 -0.553 0.000 2.497 127 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 127 Y C 2.588 178.254 175.900 -0.391 0.000 1.137 127 Y CA 1.333 59.026 58.100 -0.678 0.000 1.285 127 Y CB -0.884 36.918 38.460 -1.097 0.000 0.991 127 Y HN 0.409 nan 8.280 nan 0.000 0.556 128 T N -2.255 112.190 114.554 -0.181 0.000 3.148 128 T HA 0.323 4.673 4.350 0.000 0.000 0.253 128 T C 1.015 175.918 174.700 0.337 0.000 1.134 128 T CA 0.144 62.309 62.100 0.108 0.000 1.051 128 T CB -0.651 68.318 68.868 0.168 0.000 0.959 128 T HN 0.245 nan 8.240 nan 0.000 0.525 129 A N 1.965 124.907 122.820 0.204 0.000 2.567 129 A HA 0.475 4.795 4.320 0.000 0.000 0.240 129 A C 0.039 177.800 177.584 0.295 0.000 1.053 129 A CA -0.291 51.879 52.037 0.222 0.000 0.755 129 A CB -0.718 18.334 19.000 0.086 0.000 0.978 129 A HN 0.728 nan 8.150 nan 0.000 0.507 130 F N -0.306 119.669 119.950 0.042 0.000 2.629 130 F HA 0.862 5.390 4.527 0.000 0.000 0.316 130 F C -0.317 175.461 175.800 -0.036 0.000 1.081 130 F CA -1.103 56.887 58.000 -0.016 0.000 0.954 130 F CB 1.214 40.219 39.000 0.010 0.000 1.337 130 F HN 0.315 nan 8.300 nan 0.000 0.474 131 T N 2.475 116.968 114.554 -0.102 0.000 2.886 131 T HA 0.569 4.919 4.350 0.000 0.000 0.292 131 T C -0.592 174.019 174.700 -0.148 0.000 1.012 131 T CA -0.505 61.455 62.100 -0.234 0.000 0.982 131 T CB 1.494 70.245 68.868 -0.195 0.000 1.018 131 T HN 0.583 nan 8.240 nan 0.000 0.451 132 I N 5.511 125.965 120.570 -0.192 0.000 2.312 132 I HA 0.273 4.443 4.170 0.000 0.000 0.291 132 I C -1.970 174.059 176.117 -0.148 0.000 1.031 132 I CA -2.332 58.891 61.300 -0.128 0.000 1.293 132 I CB 1.076 39.011 38.000 -0.108 0.000 1.403 132 I HN 0.281 nan 8.210 nan 0.000 0.484 133 P HA 0.059 nan 4.420 nan 0.000 0.276 133 P C -0.384 176.851 177.300 -0.108 0.000 1.230 133 P CA -0.208 62.822 63.100 -0.118 0.000 0.776 133 P CB 1.061 32.699 31.700 -0.103 0.000 0.888 134 S N 3.502 119.141 115.700 -0.101 0.000 2.525 134 S HA 0.390 4.860 4.470 0.000 0.000 0.278 134 S C 0.549 175.104 174.600 -0.075 0.000 1.234 134 S CA -0.882 57.263 58.200 -0.091 0.000 1.058 134 S CB 0.076 63.222 63.200 -0.090 0.000 0.983 134 S HN 0.299 nan 8.310 nan 0.000 0.495 135 I N 2.459 122.987 120.570 -0.071 0.000 2.872 135 I HA -0.010 4.160 4.170 0.000 0.000 0.291 135 I C 1.375 177.461 176.117 -0.051 0.000 1.216 135 I CA 0.279 61.543 61.300 -0.060 0.000 1.424 135 I CB -0.438 37.526 38.000 -0.059 0.000 1.351 135 I HN 1.024 nan 8.210 nan 0.000 0.592 136 N N 4.748 123.423 118.700 -0.042 0.000 2.686 136 N HA -0.297 4.443 4.740 0.000 0.000 0.249 136 N C 0.000 175.488 175.510 -0.038 0.000 1.082 136 N CA 1.137 54.167 53.050 -0.034 0.000 0.725 136 N CB -0.884 37.584 38.487 -0.032 0.000 1.009 136 N HN 0.849 nan 8.380 nan 0.000 0.545 137 N N -1.728 116.945 118.700 -0.045 0.000 2.721 137 N HA -0.231 4.509 4.740 0.000 0.000 0.249 137 N C 0.308 175.787 175.510 -0.052 0.000 1.072 137 N CA 1.139 54.159 53.050 -0.051 0.000 0.710 137 N CB -0.417 38.044 38.487 -0.043 0.000 0.993 137 N HN 0.616 nan 8.380 nan 0.000 0.547 138 E N 0.418 120.586 120.200 -0.054 0.000 1.995 138 E HA -0.144 4.207 4.350 0.000 0.000 0.207 138 E C 1.407 177.972 176.600 -0.058 0.000 1.016 138 E CA 1.836 58.205 56.400 -0.052 0.000 0.865 138 E CB -0.462 29.206 29.700 -0.054 0.000 0.797 138 E HN 0.675 nan 8.360 nan 0.000 0.491 139 T N 0.001 114.515 114.554 -0.068 0.000 2.912 139 T HA 0.399 4.749 4.350 0.000 0.000 0.280 139 T C -2.334 172.313 174.700 -0.088 0.000 0.989 139 T CA -1.897 60.158 62.100 -0.076 0.000 0.995 139 T CB 1.563 70.382 68.868 -0.081 0.000 1.077 139 T HN -0.090 nan 8.240 nan 0.000 0.531 140 P HA 0.232 nan 4.420 nan 0.000 0.272 140 P C 0.546 177.767 177.300 -0.132 0.000 1.254 140 P CA -0.187 62.848 63.100 -0.108 0.000 0.795 140 P CB -0.060 31.575 31.700 -0.109 0.000 1.022 141 G N -0.148 108.563 108.800 -0.148 0.000 2.527 141 G HA2 0.362 4.322 3.960 0.000 0.000 0.248 141 G HA3 0.362 4.322 3.960 0.000 0.000 0.248 141 G C -0.243 174.513 174.900 -0.239 0.000 1.231 141 G CA -0.528 44.463 45.100 -0.181 0.000 0.838 141 G HN 0.307 nan 8.290 nan 0.000 0.570 142 I N 1.023 121.419 120.570 -0.290 0.000 2.363 142 I HA 0.224 4.394 4.170 0.000 0.000 0.292 142 I C 0.852 176.616 176.117 -0.587 0.000 1.075 142 I CA 0.226 61.268 61.300 -0.429 0.000 1.333 142 I CB 0.754 38.489 38.000 -0.441 0.000 1.415 142 I HN 0.276 nan 8.210 nan 0.000 0.502 143 R N 5.793 125.946 120.500 -0.578 0.000 2.294 143 R HA 0.601 4.942 4.340 0.000 0.000 0.319 143 R C -1.166 174.774 176.300 -0.601 0.000 0.984 143 R CA -0.579 55.189 56.100 -0.554 0.000 0.861 143 R CB 1.183 31.285 30.300 -0.330 0.000 1.104 143 R HN 0.378 nan 8.270 nan 0.000 0.451 144 Y N 0.490 120.415 120.300 -0.624 0.000 2.693 144 Y HA 0.362 4.913 4.550 0.000 0.000 0.331 144 Y C -0.252 175.502 175.900 -0.243 0.000 1.092 144 Y CA -1.004 56.826 58.100 -0.451 0.000 1.131 144 Y CB 1.858 40.021 38.460 -0.495 0.000 1.318 144 Y HN 0.434 nan 8.280 nan 0.000 0.510 145 Q N -0.261 119.672 119.800 0.221 0.000 2.327 145 Q HA 0.378 4.718 4.340 0.000 0.000 0.265 145 Q C -2.245 173.887 176.000 0.220 0.000 0.993 145 Q CA -0.919 55.055 55.803 0.284 0.000 0.885 145 Q CB 1.003 29.819 28.738 0.130 0.000 1.379 145 Q HN 0.600 nan 8.270 nan 0.000 0.408 146 Y N 2.712 123.162 120.300 0.250 0.000 2.721 146 Y HA -0.017 4.533 4.550 0.000 0.000 0.329 146 Y C 1.123 177.094 175.900 0.119 0.000 1.211 146 Y CA 0.902 59.102 58.100 0.168 0.000 1.512 146 Y CB 0.485 39.036 38.460 0.152 0.000 1.249 146 Y HN 0.713 nan 8.280 nan 0.000 0.549 147 N N 1.838 120.644 118.700 0.178 0.000 2.392 147 N HA 0.015 4.755 4.740 0.000 0.000 0.177 147 N C 0.405 176.033 175.510 0.197 0.000 1.066 147 N CA 0.625 53.764 53.050 0.149 0.000 0.895 147 N CB 0.551 39.087 38.487 0.082 0.000 0.988 147 N HN 0.452 nan 8.380 nan 0.000 0.457 148 V N -1.960 118.120 119.914 0.277 0.000 4.198 148 V HA 0.490 4.610 4.120 0.000 0.000 0.288 148 V C 0.207 176.511 176.094 0.351 0.000 1.363 148 V CA -0.907 61.574 62.300 0.302 0.000 0.908 148 V CB 0.548 32.561 31.823 0.317 0.000 1.293 148 V HN -0.189 nan 8.190 nan 0.000 0.463 149 L N 2.092 123.518 121.223 0.337 0.000 2.276 149 L HA 0.496 4.836 4.340 0.000 0.000 0.286 149 L C -2.409 174.572 176.870 0.185 0.000 1.061 149 L CA -1.462 53.523 54.840 0.243 0.000 0.807 149 L CB 1.473 43.648 42.059 0.193 0.000 1.177 149 L HN 0.489 nan 8.230 nan 0.000 0.429 150 P HA 0.106 nan 4.420 nan 0.000 0.275 150 P C 0.010 177.197 177.300 -0.189 0.000 1.227 150 P CA -0.329 62.450 63.100 -0.534 0.000 0.781 150 P CB 0.895 32.031 31.700 -0.941 0.000 0.906 151 Q N 1.824 121.588 119.800 -0.060 0.000 1.994 151 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 151 Q C 2.268 178.326 176.000 0.097 0.000 0.976 151 Q CA 1.926 57.763 55.803 0.056 0.000 0.828 151 Q CB -0.802 27.965 28.738 0.049 0.000 0.894 151 Q HN 0.694 nan 8.270 nan 0.000 0.432 152 G N 0.204 109.135 108.800 0.218 0.000 2.462 152 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 152 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 152 G C 0.209 175.233 174.900 0.208 0.000 1.121 152 G CA -0.036 45.302 45.100 0.397 0.000 0.758 152 G HN 0.238 nan 8.290 nan 0.000 0.559 153 W N 1.370 122.335 121.300 -0.558 0.000 2.170 153 W HA 0.332 4.992 4.660 0.000 0.000 0.342 153 W C 1.276 177.579 176.519 -0.359 0.000 1.294 153 W CA -0.801 56.157 57.345 -0.645 0.000 1.246 153 W CB 0.764 29.670 29.460 -0.923 0.000 1.156 153 W HN -0.061 nan 8.180 nan 0.000 0.572 154 K N 2.289 122.366 120.400 -0.537 0.000 2.284 154 K HA 0.065 4.386 4.320 0.000 0.000 0.198 154 K C 1.917 177.917 176.600 -0.999 0.000 1.048 154 K CA 0.826 56.743 56.287 -0.617 0.000 0.987 154 K CB -0.047 32.247 32.500 -0.344 0.000 0.800 154 K HN 0.668 nan 8.250 nan 0.000 0.486 155 G N 0.437 107.960 108.800 -2.128 0.000 2.650 155 G HA2 -0.123 3.837 3.960 0.000 0.000 0.214 155 G HA3 -0.123 3.837 3.960 0.000 0.000 0.214 155 G C 1.307 175.363 174.900 -1.407 0.000 1.136 155 G CA 0.241 44.106 45.100 -2.057 0.000 0.789 155 G HN 0.093 nan 8.290 nan 0.000 0.536 156 S N 1.521 116.553 115.700 -1.113 0.000 2.329 156 S HA -0.033 4.437 4.470 0.000 0.000 0.215 156 S C 0.233 174.405 174.600 -0.713 0.000 1.031 156 S CA 1.292 59.082 58.200 -0.682 0.000 0.985 156 S CB -0.665 62.144 63.200 -0.652 0.000 0.917 156 S HN 0.352 nan 8.310 nan 0.000 0.441 157 P HA -0.021 nan 4.420 nan 0.000 0.220 157 P C 1.177 178.367 177.300 -0.184 0.000 1.148 157 P CA 1.350 64.166 63.100 -0.474 0.000 0.803 157 P CB -0.098 31.407 31.700 -0.325 0.000 0.782 158 A N 0.470 123.133 122.820 -0.261 0.000 1.883 158 A HA -0.167 4.153 4.320 0.000 0.000 0.217 158 A C 2.369 179.918 177.584 -0.058 0.000 1.186 158 A CA 1.613 53.569 52.037 -0.136 0.000 0.624 158 A CB -1.527 17.386 19.000 -0.145 0.000 0.822 158 A HN 0.148 nan 8.150 nan 0.000 0.444 159 I N -2.405 118.124 120.570 -0.069 0.000 2.202 159 I HA -0.175 3.995 4.170 0.000 0.000 0.242 159 I C 2.261 178.410 176.117 0.053 0.000 1.091 159 I CA 1.282 62.590 61.300 0.014 0.000 1.368 159 I CB -0.319 37.701 38.000 0.033 0.000 1.058 159 I HN 0.363 nan 8.210 nan 0.000 0.410 160 F N 1.869 121.772 119.950 -0.077 0.000 2.546 160 F HA -0.223 4.304 4.527 0.000 0.000 0.298 160 F C 2.455 178.264 175.800 0.016 0.000 1.120 160 F CA 1.132 59.139 58.000 0.013 0.000 1.456 160 F CB -0.232 38.831 39.000 0.105 0.000 1.088 160 F HN 0.068 nan 8.300 nan 0.000 0.572 161 Q N 0.966 120.810 119.800 0.074 0.000 2.082 161 Q HA -0.299 4.041 4.340 0.000 0.000 0.211 161 Q C 2.288 178.252 176.000 -0.060 0.000 1.002 161 Q CA 3.125 58.943 55.803 0.025 0.000 0.868 161 Q CB -0.773 27.967 28.738 0.003 0.000 0.931 161 Q HN 0.507 nan 8.270 nan 0.000 0.414 162 S N -0.755 114.884 115.700 -0.101 0.000 2.398 162 S HA -0.252 4.218 4.470 0.000 0.000 0.220 162 S C 2.174 176.644 174.600 -0.216 0.000 1.038 162 S CA 1.763 59.886 58.200 -0.128 0.000 1.080 162 S CB -1.478 61.657 63.200 -0.109 0.000 1.039 162 S HN 0.486 nan 8.310 nan 0.000 0.419 163 S N 0.771 116.242 115.700 -0.382 0.000 2.423 163 S HA -0.176 4.294 4.470 0.000 0.000 0.238 163 S C 1.783 176.090 174.600 -0.488 0.000 1.028 163 S CA 1.689 59.570 58.200 -0.531 0.000 1.000 163 S CB -0.664 61.993 63.200 -0.904 0.000 0.797 163 S HN 0.517 nan 8.310 nan 0.000 0.487 164 M N 1.518 120.871 119.600 -0.411 0.000 2.081 164 M HA -0.025 4.455 4.480 0.000 0.000 0.261 164 M C 2.102 178.371 176.300 -0.051 0.000 1.075 164 M CA 2.407 57.670 55.300 -0.061 0.000 1.133 164 M CB -1.455 31.247 32.600 0.170 0.000 1.330 164 M HN 0.339 nan 8.290 nan 0.000 0.414 165 T N 0.537 115.058 114.554 -0.055 0.000 2.624 165 T HA -0.284 4.066 4.350 0.000 0.000 0.268 165 T C 1.835 176.484 174.700 -0.086 0.000 1.041 165 T CA 2.099 64.170 62.100 -0.049 0.000 1.159 165 T CB -0.720 68.123 68.868 -0.043 0.000 0.863 165 T HN 0.497 nan 8.240 nan 0.000 0.434 166 K N 1.157 121.488 120.400 -0.116 0.000 2.034 166 K HA -0.169 4.151 4.320 0.000 0.000 0.214 166 K C 2.319 178.786 176.600 -0.222 0.000 1.051 166 K CA 1.950 58.149 56.287 -0.146 0.000 0.931 166 K CB -0.501 31.915 32.500 -0.140 0.000 0.715 166 K HN 0.418 nan 8.250 nan 0.000 0.446 167 I N 1.218 121.656 120.570 -0.220 0.000 2.454 167 I HA -0.252 3.918 4.170 0.000 0.000 0.254 167 I C 2.160 178.165 176.117 -0.188 0.000 1.156 167 I CA 0.763 61.887 61.300 -0.295 0.000 1.433 167 I CB -0.159 37.781 38.000 -0.102 0.000 1.082 167 I HN 0.217 nan 8.210 nan 0.000 0.432 168 L N 0.005 121.159 121.223 -0.115 0.000 2.131 168 L HA -0.140 4.200 4.340 0.000 0.000 0.206 168 L C 2.511 179.331 176.870 -0.082 0.000 1.087 168 L CA 0.721 55.510 54.840 -0.084 0.000 0.767 168 L CB -0.448 41.590 42.059 -0.035 0.000 0.917 168 L HN 0.116 nan 8.230 nan 0.000 0.441 169 E N 0.475 120.617 120.200 -0.095 0.000 2.095 169 E HA -0.236 4.115 4.350 0.000 0.000 0.212 169 E C -0.409 176.161 176.600 -0.050 0.000 1.044 169 E CA 2.071 58.429 56.400 -0.071 0.000 0.857 169 E CB -1.495 28.155 29.700 -0.084 0.000 0.764 169 E HN 0.257 nan 8.360 nan 0.000 0.462 170 P HA -0.183 nan 4.420 nan 0.000 0.217 170 P C 1.360 178.660 177.300 0.000 0.000 1.158 170 P CA 1.389 64.513 63.100 0.041 0.000 0.887 170 P CB -0.176 31.663 31.700 0.232 0.000 0.792 171 F N 0.199 119.978 119.950 -0.284 0.000 2.149 171 F HA -0.043 4.484 4.527 0.000 0.000 0.294 171 F C 2.087 177.799 175.800 -0.147 0.000 1.095 171 F CA 1.443 59.273 58.000 -0.285 0.000 1.276 171 F CB -0.344 38.376 39.000 -0.467 0.000 1.023 171 F HN -0.275 nan 8.300 nan 0.000 0.480 172 K N 0.448 120.890 120.400 0.070 0.000 2.211 172 K HA -0.221 4.099 4.320 0.000 0.000 0.204 172 K C 2.282 178.858 176.600 -0.041 0.000 1.047 172 K CA 1.598 57.900 56.287 0.025 0.000 0.935 172 K CB -0.307 32.203 32.500 0.017 0.000 0.728 172 K HN 0.308 nan 8.250 nan 0.000 0.452 173 K N 0.709 121.076 120.400 -0.056 0.000 1.979 173 K HA -0.127 4.193 4.320 0.000 0.000 0.213 173 K C 2.352 178.895 176.600 -0.094 0.000 1.036 173 K CA 1.709 57.961 56.287 -0.059 0.000 0.954 173 K CB -1.733 30.745 32.500 -0.037 0.000 0.743 173 K HN 0.297 nan 8.250 nan 0.000 0.443 174 Q N 1.310 121.034 119.800 -0.128 0.000 2.268 174 Q HA -0.133 4.207 4.340 0.000 0.000 0.210 174 Q C 0.835 176.707 176.000 -0.213 0.000 0.988 174 Q CA 1.677 57.383 55.803 -0.162 0.000 0.883 174 Q CB -0.699 27.924 28.738 -0.192 0.000 0.911 174 Q HN 0.762 nan 8.270 nan 0.000 0.430 175 N N -0.188 118.349 118.700 -0.272 0.000 2.696 175 N HA 0.242 4.982 4.740 0.000 0.000 0.246 175 N C -2.497 172.946 175.510 -0.111 0.000 1.057 175 N CA -1.290 51.618 53.050 -0.236 0.000 0.867 175 N CB 2.210 40.446 38.487 -0.418 0.000 1.141 175 N HN 0.150 nan 8.380 nan 0.000 0.517 176 P HA -0.036 nan 4.420 nan 0.000 0.216 176 P C 0.323 177.604 177.300 -0.031 0.000 1.154 176 P CA 0.961 64.035 63.100 -0.044 0.000 0.857 176 P CB 0.142 31.816 31.700 -0.044 0.000 0.787 177 D N 0.284 120.664 120.400 -0.034 0.000 2.841 177 D HA 0.033 4.673 4.640 0.000 0.000 0.244 177 D C -0.016 176.274 176.300 -0.016 0.000 1.228 177 D CA 0.202 54.184 54.000 -0.029 0.000 0.872 177 D CB -1.128 39.653 40.800 -0.032 0.000 1.082 177 D HN 0.212 nan 8.370 nan 0.000 0.457 178 I N 0.730 121.302 120.570 0.003 0.000 2.500 178 I HA 0.129 4.299 4.170 0.000 0.000 0.286 178 I C -0.268 175.871 176.117 0.037 0.000 1.063 178 I CA -1.331 59.991 61.300 0.037 0.000 1.062 178 I CB 2.306 40.369 38.000 0.106 0.000 1.223 178 I HN -0.132 nan 8.210 nan 0.000 0.435 179 V N 4.863 124.786 119.914 0.015 0.000 2.686 179 V HA 0.604 4.724 4.120 0.000 0.000 0.295 179 V C -0.262 175.862 176.094 0.050 0.000 1.057 179 V CA -0.435 61.869 62.300 0.006 0.000 1.012 179 V CB 1.680 33.475 31.823 -0.046 0.000 1.006 179 V HN 0.529 nan 8.190 nan 0.000 0.477 180 I N 3.814 124.423 120.570 0.066 0.000 2.571 180 I HA 0.485 4.655 4.170 0.000 0.000 0.289 180 I C -1.383 174.854 176.117 0.200 0.000 1.115 180 I CA -0.388 60.987 61.300 0.125 0.000 1.045 180 I CB 2.134 40.191 38.000 0.096 0.000 1.238 180 I HN 0.746 nan 8.210 nan 0.000 0.424 181 Y N 5.542 125.896 120.300 0.090 0.000 2.468 181 Y HA 0.512 5.062 4.550 0.000 0.000 0.342 181 Y C -0.747 175.293 175.900 0.232 0.000 1.021 181 Y CA -1.188 56.972 58.100 0.100 0.000 1.079 181 Y CB 1.860 40.325 38.460 0.009 0.000 1.226 181 Y HN 0.522 nan 8.280 nan 0.000 0.460 182 Q N 5.478 125.180 119.800 -0.163 0.000 2.454 182 Q HA 0.232 4.572 4.340 0.000 0.000 0.255 182 Q C -2.234 173.601 176.000 -0.275 0.000 1.034 182 Q CA -0.633 55.112 55.803 -0.096 0.000 0.736 182 Q CB 0.632 29.389 28.738 0.032 0.000 1.210 182 Q HN 0.709 nan 8.270 nan 0.000 0.500 183 Y N 5.485 125.623 120.300 -0.270 0.000 2.491 183 Y HA 0.302 4.852 4.550 0.000 0.000 0.334 183 Y C 0.161 176.120 175.900 0.099 0.000 0.969 183 Y CA -0.187 57.802 58.100 -0.184 0.000 1.241 183 Y CB 0.312 38.645 38.460 -0.212 0.000 1.105 183 Y HN 0.974 nan 8.280 nan 0.000 0.503 184 M N 0.976 120.418 119.600 -0.263 0.000 7.319 184 M HA -0.385 4.095 4.480 0.000 0.000 0.254 184 M C 0.644 177.004 176.300 0.100 0.000 0.480 184 M CA 2.192 57.419 55.300 -0.122 0.000 1.311 184 M CB -0.686 31.871 32.600 -0.071 0.000 0.421 184 M HN 0.593 nan 8.290 nan 0.000 0.651 185 D N 1.306 121.797 120.400 0.152 0.000 2.371 185 D HA 0.080 4.720 4.640 0.000 0.000 0.234 185 D C -0.398 175.922 176.300 0.034 0.000 1.049 185 D CA 0.790 54.855 54.000 0.108 0.000 0.907 185 D CB -0.631 40.193 40.800 0.040 0.000 0.891 185 D HN 0.374 nan 8.370 nan 0.000 0.531 186 D N 0.330 120.790 120.400 0.100 0.000 2.457 186 D HA 0.401 5.041 4.640 0.000 0.000 0.240 186 D C -0.559 175.763 176.300 0.037 0.000 1.041 186 D CA -0.660 53.348 54.000 0.013 0.000 0.861 186 D CB 2.588 43.371 40.800 -0.028 0.000 1.394 186 D HN -0.119 nan 8.370 nan 0.000 0.473 187 L N 1.866 123.036 121.223 -0.089 0.000 2.356 187 L HA 0.325 4.665 4.340 0.000 0.000 0.277 187 L C -1.527 175.303 176.870 -0.067 0.000 0.996 187 L CA -0.576 54.279 54.840 0.026 0.000 0.822 187 L CB 1.084 43.151 42.059 0.013 0.000 1.256 187 L HN 0.226 nan 8.230 nan 0.000 0.413 188 Y N 4.056 124.416 120.300 0.101 0.000 2.335 188 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 188 Y C -0.139 175.816 175.900 0.092 0.000 0.987 188 Y CA -0.995 57.175 58.100 0.117 0.000 1.140 188 Y CB 1.442 40.002 38.460 0.166 0.000 1.173 188 Y HN 0.184 nan 8.280 nan 0.000 0.486 189 V N 2.929 122.948 119.914 0.175 0.000 2.448 189 V HA 0.800 4.920 4.120 0.000 0.000 0.295 189 V C 0.271 176.435 176.094 0.117 0.000 1.025 189 V CA -0.883 61.497 62.300 0.133 0.000 0.859 189 V CB 1.586 33.469 31.823 0.100 0.000 0.988 189 V HN 0.932 nan 8.190 nan 0.000 0.431 190 G N 2.639 111.474 108.800 0.058 0.000 2.461 190 G HA2 0.730 4.690 3.960 0.000 0.000 0.323 190 G HA3 0.730 4.690 3.960 0.000 0.000 0.323 190 G C -0.485 174.371 174.900 -0.074 0.000 1.229 190 G CA -0.271 44.804 45.100 -0.041 0.000 0.941 190 G HN 0.958 nan 8.290 nan 0.000 0.477 191 S N 0.049 115.622 115.700 -0.211 0.000 2.618 191 S HA 0.520 4.990 4.470 0.000 0.000 0.277 191 S C -0.544 173.918 174.600 -0.231 0.000 1.138 191 S CA -0.812 57.275 58.200 -0.190 0.000 0.844 191 S CB 2.554 65.656 63.200 -0.162 0.000 1.127 191 S HN 0.396 nan 8.310 nan 0.000 0.474 192 D N 0.592 120.908 120.400 -0.139 0.000 2.398 192 D HA 0.203 4.843 4.640 0.000 0.000 0.210 192 D C 0.579 176.829 176.300 -0.084 0.000 1.094 192 D CA 0.170 54.100 54.000 -0.116 0.000 0.839 192 D CB 0.318 41.071 40.800 -0.079 0.000 0.963 192 D HN 0.594 nan 8.370 nan 0.000 0.506 193 L N 0.838 122.020 121.223 -0.069 0.000 2.453 193 L HA 0.347 4.688 4.340 0.000 0.000 0.261 193 L C 0.623 177.491 176.870 -0.002 0.000 1.179 193 L CA -1.071 53.759 54.840 -0.016 0.000 0.813 193 L CB 0.156 42.230 42.059 0.024 0.000 1.110 193 L HN -0.150 nan 8.230 nan 0.000 0.466 194 E N 0.988 121.206 120.200 0.030 0.000 2.418 194 E HA 0.001 4.351 4.350 0.000 0.000 0.261 194 E C 0.968 177.635 176.600 0.111 0.000 1.070 194 E CA -0.226 56.207 56.400 0.055 0.000 0.931 194 E CB 1.061 30.791 29.700 0.049 0.000 0.954 194 E HN 0.745 nan 8.360 nan 0.000 0.439 195 I N 2.541 123.193 120.570 0.136 0.000 2.074 195 I HA -0.333 3.838 4.170 0.000 0.000 0.238 195 I C 1.978 178.181 176.117 0.144 0.000 1.037 195 I CA 2.592 64.007 61.300 0.193 0.000 1.301 195 I CB -0.780 37.328 38.000 0.179 0.000 1.016 195 I HN 0.851 nan 8.210 nan 0.000 0.400 196 G N -0.408 108.449 108.800 0.095 0.000 2.586 196 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 196 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 196 G C 1.512 176.450 174.900 0.063 0.000 1.216 196 G CA 0.962 46.101 45.100 0.065 0.000 0.786 196 G HN 0.548 nan 8.290 nan 0.000 0.583 197 Q N -0.627 119.218 119.800 0.074 0.000 2.135 197 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 197 Q C 2.238 178.303 176.000 0.108 0.000 0.981 197 Q CA 1.494 57.341 55.803 0.074 0.000 0.856 197 Q CB -0.339 28.438 28.738 0.065 0.000 0.902 197 Q HN 0.836 nan 8.270 nan 0.000 0.425 198 H N 0.226 119.312 119.070 0.027 0.000 2.333 198 H HA -0.019 4.537 4.556 0.000 0.000 0.302 198 H C 2.043 177.393 175.328 0.037 0.000 1.075 198 H CA 0.946 57.010 56.048 0.027 0.000 1.348 198 H CB 0.263 30.030 29.762 0.009 0.000 1.393 198 H HN 0.091 nan 8.280 nan 0.000 0.509 199 R N -0.015 120.380 120.500 -0.175 0.000 2.103 199 R HA -0.125 4.215 4.340 0.000 0.000 0.242 199 R C 2.713 178.944 176.300 -0.115 0.000 1.142 199 R CA 2.191 58.164 56.100 -0.213 0.000 0.960 199 R CB -0.347 29.910 30.300 -0.071 0.000 0.858 199 R HN 0.558 nan 8.270 nan 0.000 0.439 200 T N -1.137 113.397 114.554 -0.034 0.000 2.788 200 T HA -0.140 4.210 4.350 0.000 0.000 0.268 200 T C 1.826 176.548 174.700 0.037 0.000 1.044 200 T CA 1.252 63.356 62.100 0.007 0.000 1.139 200 T CB -0.100 68.784 68.868 0.027 0.000 0.867 200 T HN 0.005 nan 8.240 nan 0.000 0.454 201 K N 0.568 120.999 120.400 0.051 0.000 2.280 201 K HA 0.077 4.397 4.320 0.000 0.000 0.202 201 K C 1.890 178.590 176.600 0.167 0.000 1.047 201 K CA 0.639 57.015 56.287 0.148 0.000 0.942 201 K CB -0.493 32.111 32.500 0.173 0.000 0.739 201 K HN 0.372 nan 8.250 nan 0.000 0.457 202 I N 0.985 121.550 120.570 -0.008 0.000 2.141 202 I HA -0.160 4.010 4.170 0.000 0.000 0.236 202 I C 1.933 178.028 176.117 -0.037 0.000 1.071 202 I CA 1.195 62.452 61.300 -0.071 0.000 1.345 202 I CB -1.169 36.726 38.000 -0.175 0.000 1.066 202 I HN 0.222 nan 8.210 nan 0.000 0.406 203 E N 0.757 120.946 120.200 -0.018 0.000 2.187 203 E HA -0.289 4.061 4.350 0.000 0.000 0.199 203 E C 2.000 178.631 176.600 0.050 0.000 1.004 203 E CA 1.369 57.773 56.400 0.007 0.000 0.813 203 E CB -0.134 29.575 29.700 0.014 0.000 0.736 203 E HN 0.515 nan 8.360 nan 0.000 0.468 204 E N 0.210 120.475 120.200 0.109 0.000 2.012 204 E HA -0.206 4.144 4.350 0.000 0.000 0.197 204 E C 2.108 178.823 176.600 0.192 0.000 1.007 204 E CA 1.125 57.664 56.400 0.232 0.000 0.816 204 E CB -0.185 29.748 29.700 0.389 0.000 0.762 204 E HN 0.068 nan 8.360 nan 0.000 0.451 205 L N 1.297 122.469 121.223 -0.086 0.000 2.079 205 L HA -0.188 4.152 4.340 0.000 0.000 0.210 205 L C 2.074 178.828 176.870 -0.193 0.000 1.081 205 L CA 1.733 56.204 54.840 -0.615 0.000 0.752 205 L CB -0.427 41.043 42.059 -0.982 0.000 0.896 205 L HN 0.062 nan 8.230 nan 0.000 0.433 206 R N -0.946 119.497 120.500 -0.094 0.000 2.082 206 R HA -0.213 4.127 4.340 0.000 0.000 0.234 206 R C 2.306 178.623 176.300 0.028 0.000 1.136 206 R CA 2.016 58.095 56.100 -0.035 0.000 0.935 206 R CB -0.557 29.726 30.300 -0.028 0.000 0.842 206 R HN 0.453 nan 8.270 nan 0.000 0.430 207 Q N -0.549 119.287 119.800 0.060 0.000 2.061 207 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 207 Q C 2.226 178.309 176.000 0.137 0.000 0.984 207 Q CA 1.721 57.577 55.803 0.087 0.000 0.846 207 Q CB -0.265 28.530 28.738 0.095 0.000 0.902 207 Q HN 0.439 nan 8.270 nan 0.000 0.421 208 H N 0.475 119.605 119.070 0.100 0.000 2.353 208 H HA -0.161 4.395 4.556 0.000 0.000 0.298 208 H C 1.835 177.278 175.328 0.193 0.000 1.103 208 H CA 1.637 57.797 56.048 0.186 0.000 1.293 208 H CB -0.114 29.770 29.762 0.202 0.000 1.372 208 H HN 0.241 nan 8.280 nan 0.000 0.501 209 L N -0.116 121.255 121.223 0.248 0.000 1.976 209 L HA -0.206 4.134 4.340 0.000 0.000 0.209 209 L C 2.838 179.788 176.870 0.133 0.000 1.071 209 L CA 0.837 55.790 54.840 0.189 0.000 0.746 209 L CB -0.595 41.517 42.059 0.087 0.000 0.890 209 L HN 0.230 nan 8.230 nan 0.000 0.432 210 L N 0.008 121.280 121.223 0.081 0.000 2.189 210 L HA -0.201 4.139 4.340 0.000 0.000 0.214 210 L C 2.687 179.579 176.870 0.037 0.000 1.097 210 L CA 1.623 56.494 54.840 0.051 0.000 0.764 210 L CB -0.759 41.318 42.059 0.031 0.000 0.900 210 L HN 0.134 nan 8.230 nan 0.000 0.436 211 R N -2.008 118.510 120.500 0.030 0.000 2.061 211 R HA -0.180 4.160 4.340 0.000 0.000 0.230 211 R C 0.901 177.150 176.300 -0.086 0.000 1.140 211 R CA 1.793 57.859 56.100 -0.057 0.000 0.940 211 R CB -0.486 29.761 30.300 -0.089 0.000 0.839 211 R HN 0.347 nan 8.270 nan 0.000 0.429 212 W N 1.036 122.257 121.300 -0.132 0.000 2.564 212 W HA 0.287 4.947 4.660 0.000 0.000 0.447 212 W C 0.223 176.741 176.519 -0.002 0.000 0.701 212 W CA 0.563 57.861 57.345 -0.078 0.000 2.223 212 W CB 0.236 29.634 29.460 -0.103 0.000 0.990 212 W HN 0.302 nan 8.180 nan 0.000 0.698 213 G N -0.443 108.447 108.800 0.151 0.000 2.335 213 G HA2 -0.124 3.836 3.960 0.000 0.000 0.592 213 G HA3 -0.124 3.836 3.960 0.000 0.000 0.592 213 G C -0.730 174.224 174.900 0.089 0.000 1.442 213 G CA -1.166 44.015 45.100 0.135 0.000 0.976 213 G HN 0.008 nan 8.290 nan 0.000 0.652 214 L N 1.275 122.544 121.223 0.077 0.000 2.721 214 L HA 0.196 4.536 4.340 0.000 0.000 0.241 214 L C 2.339 179.234 176.870 0.042 0.000 1.168 214 L CA 1.676 56.548 54.840 0.054 0.000 0.866 214 L CB -0.927 41.167 42.059 0.057 0.000 0.996 214 L HN 1.006 nan 8.230 nan 0.000 0.451 215 T N -1.883 112.700 114.554 0.049 0.000 2.833 215 T HA 0.029 4.379 4.350 0.000 0.000 0.254 215 T C 0.435 175.136 174.700 0.002 0.000 0.972 215 T CA -0.154 61.951 62.100 0.008 0.000 1.246 215 T CB -0.987 67.904 68.868 0.039 0.000 0.949 215 T HN 0.283 nan 8.240 nan 0.000 0.567 216 T N 7.108 121.654 114.554 -0.012 0.000 2.781 216 T HA 0.383 4.733 4.350 0.000 0.000 0.305 216 T C -2.510 172.174 174.700 -0.027 0.000 1.001 216 T CA -1.280 60.815 62.100 -0.009 0.000 0.950 216 T CB 0.906 69.776 68.868 0.003 0.000 0.955 216 T HN 0.386 nan 8.240 nan 0.000 0.471 217 P HA 0.152 nan 4.420 nan 0.000 0.275 217 P C -0.158 177.123 177.300 -0.032 0.000 1.276 217 P CA -0.520 62.555 63.100 -0.041 0.000 0.782 217 P CB 0.267 31.942 31.700 -0.041 0.000 0.851 218 D N 4.096 124.476 120.400 -0.033 0.000 2.658 218 D HA -0.087 4.553 4.640 0.000 0.000 0.230 218 D C 0.654 176.938 176.300 -0.027 0.000 1.118 218 D CA 0.778 54.762 54.000 -0.026 0.000 0.848 218 D CB 0.767 41.551 40.800 -0.027 0.000 1.160 218 D HN 0.328 nan 8.370 nan 0.000 0.497 219 K N 1.234 121.621 120.400 -0.021 0.000 2.174 219 K HA 0.137 4.457 4.320 0.000 0.000 0.247 219 K C 0.788 177.372 176.600 -0.026 0.000 1.056 219 K CA 0.282 56.557 56.287 -0.021 0.000 0.799 219 K CB 0.103 32.594 32.500 -0.015 0.000 1.066 219 K HN 0.469 nan 8.250 nan 0.000 0.530 220 K N 0.209 120.596 120.400 -0.022 0.000 2.098 220 K HA 0.549 4.869 4.320 0.000 0.000 0.258 220 K C -0.197 176.393 176.600 -0.016 0.000 0.973 220 K CA 0.205 56.479 56.287 -0.023 0.000 0.898 220 K CB 0.635 33.125 32.500 -0.016 0.000 1.057 220 K HN 0.865 nan 8.250 nan 0.000 0.447 221 H N -1.617 117.444 119.070 -0.014 0.000 3.139 221 H HA 0.673 5.229 4.556 0.000 0.000 0.325 221 H C 0.020 175.359 175.328 0.017 0.000 1.146 221 H CA 0.092 56.141 56.048 0.002 0.000 1.351 221 H CB -0.488 29.268 29.762 -0.010 0.000 2.005 221 H HN 1.446 nan 8.280 nan 0.000 0.517 222 Q N -0.106 119.742 119.800 0.080 0.000 2.500 222 Q HA 0.818 5.159 4.340 0.000 0.000 0.215 222 Q C 1.017 177.051 176.000 0.057 0.000 1.062 222 Q CA 1.667 57.558 55.803 0.148 0.000 0.996 222 Q CB 0.065 29.081 28.738 0.463 0.000 1.239 222 Q HN 2.170 nan 8.270 nan 0.000 0.578 223 K N -0.745 119.623 120.400 -0.053 0.000 3.098 223 K HA 0.183 4.503 4.320 0.000 0.000 0.258 223 K C 0.673 177.125 176.600 -0.247 0.000 2.409 223 K CA 0.675 56.893 56.287 -0.115 0.000 1.470 223 K CB -0.339 32.100 32.500 -0.101 0.000 2.673 223 K HN 0.722 nan 8.250 nan 0.000 0.463 224 E N 1.153 121.193 120.200 -0.268 0.000 2.605 224 E HA 0.238 4.588 4.350 0.000 0.000 0.255 224 E C -1.641 174.683 176.600 -0.460 0.000 1.369 224 E CA -1.300 54.938 56.400 -0.271 0.000 1.017 224 E CB 0.336 29.938 29.700 -0.163 0.000 1.086 224 E HN 0.120 nan 8.360 nan 0.000 0.605 225 P HA -0.084 nan 4.420 nan 0.000 0.211 225 P C -1.871 175.237 177.300 -0.319 0.000 1.181 225 P CA 1.620 64.554 63.100 -0.277 0.000 0.929 225 P CB -1.118 30.508 31.700 -0.123 0.000 0.789 226 P HA 0.073 nan 4.420 nan 0.000 0.273 226 P C -0.642 176.601 177.300 -0.095 0.000 1.319 226 P CA -0.158 62.901 63.100 -0.068 0.000 0.885 226 P CB -0.481 31.206 31.700 -0.022 0.000 1.015 227 F N 2.947 122.897 119.950 -0.001 0.000 2.580 227 F HA -0.068 4.459 4.527 0.000 0.000 0.398 227 F C 1.450 177.246 175.800 -0.007 0.000 1.023 227 F CA 0.797 58.794 58.000 -0.006 0.000 1.188 227 F CB -0.147 38.849 39.000 -0.006 0.000 1.005 227 F HN 0.208 nan 8.300 nan 0.000 0.546 228 L N 2.623 123.903 121.223 0.096 0.000 2.635 228 L HA 0.572 4.912 4.340 0.000 0.000 0.250 228 L C 1.178 178.095 176.870 0.078 0.000 1.117 228 L CA -0.044 54.830 54.840 0.057 0.000 0.834 228 L CB 0.186 42.235 42.059 -0.015 0.000 1.544 228 L HN 0.787 nan 8.230 nan 0.000 0.511 229 W N -1.133 120.185 121.300 0.032 0.000 4.977 229 W HA 0.671 5.331 4.660 0.000 0.000 0.185 229 W C 0.329 176.842 176.519 -0.010 0.000 1.003 229 W CA 0.743 58.101 57.345 0.022 0.000 1.997 229 W CB 0.312 29.785 29.460 0.022 0.000 0.712 229 W HN 0.529 nan 8.180 nan 0.000 1.014 230 M N 0.190 119.776 119.600 -0.024 0.000 2.534 230 M HA 0.798 5.278 4.480 0.000 0.000 0.280 230 M C 0.576 176.847 176.300 -0.048 0.000 1.217 230 M CA -0.176 55.098 55.300 -0.042 0.000 0.893 230 M CB 1.042 33.621 32.600 -0.035 0.000 1.730 230 M HN 2.371 nan 8.290 nan 0.000 0.483 231 G N 0.213 108.979 108.800 -0.057 0.000 2.750 231 G HA2 0.090 4.050 3.960 0.000 0.000 0.686 231 G HA3 0.090 4.050 3.960 0.000 0.000 0.686 231 G C -0.889 174.010 174.900 -0.002 0.000 1.395 231 G CA -0.094 44.991 45.100 -0.024 0.000 0.918 231 G HN 2.341 nan 8.290 nan 0.000 0.594 232 Y N 1.871 122.173 120.300 0.004 0.000 2.627 232 Y HA 0.360 4.910 4.550 0.000 0.000 0.347 232 Y C 1.208 177.155 175.900 0.079 0.000 1.099 232 Y CA -0.211 57.916 58.100 0.044 0.000 1.408 232 Y CB 0.396 38.877 38.460 0.035 0.000 1.247 232 Y HN 0.497 nan 8.280 nan 0.000 0.506 233 E N 5.033 125.398 120.200 0.275 0.000 2.129 233 E HA 0.284 4.634 4.350 0.000 0.000 0.283 233 E C -0.812 175.959 176.600 0.285 0.000 1.080 233 E CA -0.153 56.381 56.400 0.224 0.000 0.867 233 E CB 0.696 30.534 29.700 0.231 0.000 1.056 233 E HN 0.523 nan 8.360 nan 0.000 0.404 234 L N 2.904 124.215 121.223 0.146 0.000 2.344 234 L HA 0.430 4.770 4.340 0.000 0.000 0.272 234 L C -0.270 176.444 176.870 -0.260 0.000 1.035 234 L CA -0.949 53.990 54.840 0.165 0.000 0.807 234 L CB 0.878 43.063 42.059 0.210 0.000 1.237 234 L HN 0.573 nan 8.230 nan 0.000 0.442 235 H N 1.369 120.128 119.070 -0.518 0.000 2.423 235 H HA 0.184 4.740 4.556 0.000 0.000 0.237 235 H C -1.948 172.539 175.328 -1.402 0.000 1.391 235 H CA -1.636 54.008 56.048 -0.673 0.000 1.453 235 H CB 0.450 30.027 29.762 -0.308 0.000 1.484 235 H HN 0.327 nan 8.280 nan 0.000 0.505 236 P HA -0.107 nan 4.420 nan 0.000 0.236 236 P C 0.995 177.998 177.300 -0.495 0.000 1.172 236 P CA 1.279 63.565 63.100 -1.357 0.000 0.759 236 P CB -0.057 31.208 31.700 -0.726 0.000 0.843 237 D N 0.701 120.888 120.400 -0.355 0.000 2.144 237 D HA -0.109 4.531 4.640 0.000 0.000 0.200 237 D C 1.980 178.291 176.300 0.018 0.000 0.978 237 D CA 1.818 55.746 54.000 -0.119 0.000 0.833 237 D CB -0.826 39.929 40.800 -0.076 0.000 0.961 237 D HN 0.342 nan 8.370 nan 0.000 0.470 238 K N -0.503 119.961 120.400 0.106 0.000 2.437 238 K HA 0.300 4.620 4.320 0.000 0.000 0.205 238 K C 0.674 177.617 176.600 0.571 0.000 1.026 238 K CA -0.634 55.829 56.287 0.293 0.000 1.153 238 K CB -1.262 31.415 32.500 0.294 0.000 0.863 238 K HN 0.725 nan 8.250 nan 0.000 0.502 239 W N 2.901 124.233 121.300 0.053 0.000 1.224 239 W HA 0.131 4.791 4.660 0.000 0.000 0.503 239 W C -0.464 176.081 176.519 0.043 0.000 0.592 239 W CA 0.061 57.439 57.345 0.055 0.000 2.414 239 W CB -0.123 29.352 29.460 0.025 0.000 1.352 239 W HN 0.362 nan 8.180 nan 0.000 0.226 240 T N -2.074 112.624 114.554 0.240 0.000 2.827 240 T HA 0.683 5.033 4.350 0.000 0.000 0.328 240 T C -0.471 174.287 174.700 0.098 0.000 1.598 240 T CA -0.893 61.289 62.100 0.138 0.000 1.043 240 T CB 1.378 70.320 68.868 0.122 0.000 1.447 240 T HN 0.100 nan 8.240 nan 0.000 0.491 241 V N -1.936 118.019 119.914 0.069 0.000 3.249 241 V HA 0.875 4.995 4.120 0.000 0.000 0.268 241 V C -1.326 174.799 176.094 0.052 0.000 1.840 241 V CA -0.523 61.810 62.300 0.054 0.000 1.002 241 V CB 0.921 32.765 31.823 0.035 0.000 1.310 241 V HN 1.563 nan 8.190 nan 0.000 0.473 242 Q N 1.209 121.042 119.800 0.056 0.000 3.244 242 Q HA 0.658 4.998 4.340 0.000 0.000 0.249 242 Q C -2.334 173.705 176.000 0.064 0.000 0.951 242 Q CA -0.554 55.293 55.803 0.074 0.000 0.740 242 Q CB 0.583 29.375 28.738 0.092 0.000 1.334 242 Q HN 0.910 nan 8.270 nan 0.000 0.448 243 P HA 0.002 nan 4.420 nan 0.000 0.259 243 P C 0.964 178.299 177.300 0.058 0.000 1.307 243 P CA 0.004 63.123 63.100 0.031 0.000 0.768 243 P CB 0.105 31.796 31.700 -0.016 0.000 1.199 244 I N -0.613 120.005 120.570 0.079 0.000 2.036 244 I HA -0.156 4.014 4.170 0.000 0.000 0.231 244 I C 0.746 176.931 176.117 0.113 0.000 1.044 244 I CA 1.088 62.445 61.300 0.094 0.000 1.315 244 I CB -1.353 36.718 38.000 0.119 0.000 1.051 244 I HN -0.184 nan 8.210 nan 0.000 0.391 245 V N 2.107 122.085 119.914 0.107 0.000 3.585 245 V HA -0.228 3.892 4.120 0.000 0.000 0.489 245 V C -0.097 176.051 176.094 0.090 0.000 0.682 245 V CA 0.042 62.407 62.300 0.109 0.000 2.013 245 V CB -1.508 30.413 31.823 0.162 0.000 2.442 245 V HN 0.247 nan 8.190 nan 0.000 0.504 246 L N 6.784 128.032 121.223 0.041 0.000 2.399 246 L HA 0.563 4.903 4.340 0.000 0.000 0.265 246 L C -1.378 175.456 176.870 -0.061 0.000 1.089 246 L CA -1.850 52.989 54.840 -0.003 0.000 0.802 246 L CB 1.562 43.615 42.059 -0.010 0.000 1.180 246 L HN 0.483 nan 8.230 nan 0.000 0.454 247 P HA 0.033 nan 4.420 nan 0.000 0.264 247 P C -0.502 176.684 177.300 -0.190 0.000 1.236 247 P CA -0.206 62.776 63.100 -0.196 0.000 0.811 247 P CB 0.397 31.958 31.700 -0.231 0.000 0.840 248 E N 2.183 122.290 120.200 -0.156 0.000 2.511 248 E HA 0.006 4.356 4.350 0.000 0.000 0.196 248 E C 1.545 178.040 176.600 -0.176 0.000 1.066 248 E CA 0.945 57.267 56.400 -0.129 0.000 0.871 248 E CB -0.525 29.134 29.700 -0.068 0.000 0.863 248 E HN 0.470 nan 8.360 nan 0.000 0.520 249 K N 0.180 120.414 120.400 -0.276 0.000 2.826 249 K HA 0.206 4.526 4.320 0.000 0.000 0.195 249 K C 1.030 177.076 176.600 -0.923 0.000 1.516 249 K CA 0.487 56.537 56.287 -0.395 0.000 1.213 249 K CB -0.945 31.485 32.500 -0.116 0.000 1.762 249 K HN 0.174 nan 8.250 nan 0.000 0.583 250 D N 1.221 121.272 120.400 -0.582 0.000 2.498 250 D HA 0.492 5.132 4.640 0.000 0.000 0.229 250 D C -0.085 175.896 176.300 -0.531 0.000 1.188 250 D CA 0.467 54.151 54.000 -0.527 0.000 1.028 250 D CB -0.197 40.467 40.800 -0.227 0.000 1.087 250 D HN 0.292 nan 8.370 nan 0.000 0.510 251 S N 0.408 115.598 115.700 -0.850 0.000 2.612 251 S HA 0.220 4.690 4.470 0.000 0.000 0.203 251 S C 0.125 174.442 174.600 -0.471 0.000 0.965 251 S CA -0.663 57.223 58.200 -0.524 0.000 1.157 251 S CB -0.093 62.837 63.200 -0.450 0.000 1.526 251 S HN 0.744 nan 8.310 nan 0.000 0.423 252 W N 1.338 122.623 121.300 -0.025 0.000 3.298 252 W HA 0.164 4.824 4.660 0.000 0.000 0.239 252 W C 1.407 177.916 176.519 -0.017 0.000 1.082 252 W CA 0.449 57.782 57.345 -0.020 0.000 1.711 252 W CB -1.168 28.279 29.460 -0.021 0.000 0.944 252 W HN 0.423 nan 8.180 nan 0.000 0.712 253 T N -0.774 113.906 114.554 0.209 0.000 2.788 253 T HA 0.258 4.608 4.350 0.000 0.000 0.280 253 T C 1.259 175.997 174.700 0.063 0.000 0.984 253 T CA -0.216 61.952 62.100 0.115 0.000 0.972 253 T CB 1.819 70.741 68.868 0.091 0.000 1.039 253 T HN -0.185 nan 8.240 nan 0.000 0.530 254 V N 1.369 121.310 119.914 0.045 0.000 2.261 254 V HA -0.131 3.989 4.120 0.000 0.000 0.246 254 V C 2.885 178.989 176.094 0.018 0.000 1.047 254 V CA 2.108 64.425 62.300 0.027 0.000 1.015 254 V CB -1.500 30.336 31.823 0.022 0.000 0.642 254 V HN 0.924 nan 8.190 nan 0.000 0.446 255 N N 0.926 119.637 118.700 0.018 0.000 2.069 255 N HA -0.206 4.535 4.740 0.000 0.000 0.191 255 N C 1.464 176.974 175.510 0.000 0.000 1.031 255 N CA 1.974 55.029 53.050 0.009 0.000 0.852 255 N CB -0.478 38.016 38.487 0.010 0.000 1.018 255 N HN 0.500 nan 8.380 nan 0.000 0.423 256 D N -0.313 120.087 120.400 0.000 0.000 2.190 256 D HA -0.105 4.535 4.640 0.000 0.000 0.200 256 D C 1.851 178.130 176.300 -0.036 0.000 0.992 256 D CA 0.878 54.862 54.000 -0.027 0.000 0.854 256 D CB -0.111 40.669 40.800 -0.033 0.000 0.936 256 D HN 0.449 nan 8.370 nan 0.000 0.462 257 I N 0.009 120.567 120.570 -0.019 0.000 2.480 257 I HA -0.160 4.010 4.170 0.000 0.000 0.251 257 I C 2.307 178.419 176.117 -0.009 0.000 1.124 257 I CA 0.529 61.818 61.300 -0.019 0.000 1.444 257 I CB -0.140 37.856 38.000 -0.007 0.000 1.098 257 I HN -0.034 nan 8.210 nan 0.000 0.428 258 Q N 1.247 121.046 119.800 -0.003 0.000 1.921 258 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 258 Q C 2.230 178.230 176.000 0.000 0.000 0.994 258 Q CA 1.774 57.578 55.803 0.001 0.000 0.857 258 Q CB -0.159 28.581 28.738 0.003 0.000 0.925 258 Q HN 0.323 nan 8.270 nan 0.000 0.421 259 K N 0.431 120.829 120.400 -0.003 0.000 2.127 259 K HA -0.226 4.094 4.320 0.000 0.000 0.208 259 K C 2.058 178.659 176.600 0.001 0.000 1.047 259 K CA 1.172 57.458 56.287 -0.002 0.000 0.927 259 K CB -0.340 32.157 32.500 -0.005 0.000 0.716 259 K HN 0.086 nan 8.250 nan 0.000 0.450 260 L N 0.768 121.987 121.223 -0.007 0.000 1.944 260 L HA -0.253 4.087 4.340 0.000 0.000 0.218 260 L C 1.965 178.842 176.870 0.011 0.000 1.075 260 L CA 1.733 56.569 54.840 -0.006 0.000 0.767 260 L CB -0.664 41.380 42.059 -0.025 0.000 0.890 260 L HN -0.048 nan 8.230 nan 0.000 0.434 261 V N 0.590 120.510 119.914 0.010 0.000 2.439 261 V HA -0.330 3.790 4.120 0.000 0.000 0.253 261 V C 2.601 178.717 176.094 0.036 0.000 1.074 261 V CA 1.886 64.198 62.300 0.020 0.000 1.076 261 V CB -1.981 29.851 31.823 0.014 0.000 0.664 261 V HN 0.735 nan 8.190 nan 0.000 0.461 262 G N -0.312 108.509 108.800 0.034 0.000 2.459 262 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 262 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 262 G C 1.603 176.555 174.900 0.087 0.000 1.183 262 G CA 1.057 46.187 45.100 0.048 0.000 0.776 262 G HN 0.426 nan 8.290 nan 0.000 0.552 263 K N 0.386 120.832 120.400 0.077 0.000 2.032 263 K HA 0.043 4.363 4.320 0.000 0.000 0.209 263 K C 2.476 179.162 176.600 0.143 0.000 1.048 263 K CA 0.738 57.096 56.287 0.119 0.000 0.927 263 K CB -0.694 31.856 32.500 0.083 0.000 0.712 263 K HN 0.364 nan 8.250 nan 0.000 0.441 264 L N 0.344 121.620 121.223 0.088 0.000 2.127 264 L HA -0.209 4.131 4.340 0.000 0.000 0.211 264 L C 2.024 178.932 176.870 0.063 0.000 1.089 264 L CA 1.415 56.294 54.840 0.065 0.000 0.757 264 L CB -0.548 41.536 42.059 0.042 0.000 0.899 264 L HN 0.276 nan 8.230 nan 0.000 0.434 265 N N -0.657 118.097 118.700 0.089 0.000 2.409 265 N HA -0.206 4.534 4.740 0.000 0.000 0.179 265 N C 1.782 177.368 175.510 0.125 0.000 1.032 265 N CA 0.597 53.697 53.050 0.082 0.000 0.898 265 N CB -0.068 38.474 38.487 0.091 0.000 0.971 265 N HN 0.405 nan 8.380 nan 0.000 0.441 266 W N 0.696 121.977 121.300 -0.032 0.000 2.494 266 W HA 0.080 4.740 4.660 0.000 0.000 0.286 266 W C 1.790 178.273 176.519 -0.060 0.000 1.218 266 W CA 0.858 58.185 57.345 -0.031 0.000 1.313 266 W CB -0.064 29.402 29.460 0.010 0.000 1.105 266 W HN 0.135 nan 8.180 nan 0.000 0.561 267 A N 0.561 123.372 122.820 -0.014 0.000 2.024 267 A HA -0.215 4.105 4.320 0.000 0.000 0.220 267 A C 1.983 179.439 177.584 -0.213 0.000 1.164 267 A CA 2.158 54.108 52.037 -0.144 0.000 0.643 267 A CB -0.968 18.006 19.000 -0.043 0.000 0.806 267 A HN 0.270 nan 8.150 nan 0.000 0.451 268 S N 0.052 115.645 115.700 -0.179 0.000 2.374 268 S HA -0.219 4.251 4.470 0.000 0.000 0.227 268 S C 1.952 176.346 174.600 -0.343 0.000 1.037 268 S CA 1.436 59.523 58.200 -0.188 0.000 1.024 268 S CB -0.372 62.740 63.200 -0.146 0.000 0.861 268 S HN 0.668 nan 8.310 nan 0.000 0.456 269 Q N -0.042 119.393 119.800 -0.609 0.000 2.368 269 Q HA -0.054 4.286 4.340 0.000 0.000 0.210 269 Q C 1.548 177.031 176.000 -0.861 0.000 0.982 269 Q CA 0.953 56.148 55.803 -1.013 0.000 0.884 269 Q CB -0.276 27.342 28.738 -1.867 0.000 0.933 269 Q HN 0.562 nan 8.270 nan 0.000 0.460 270 I N -1.856 118.414 120.570 -0.501 0.000 4.728 270 I HA -0.057 4.113 4.170 0.000 0.000 0.233 270 I C -0.014 176.076 176.117 -0.046 0.000 1.004 270 I CA -0.172 60.979 61.300 -0.249 0.000 1.677 270 I CB -0.333 37.472 38.000 -0.325 0.000 1.509 270 I HN -0.129 nan 8.210 nan 0.000 0.463 271 Y N 3.158 123.405 120.300 -0.087 0.000 2.605 271 Y HA 0.236 4.786 4.550 0.000 0.000 0.336 271 Y C -2.182 173.667 175.900 -0.084 0.000 1.111 271 Y CA -3.443 54.621 58.100 -0.061 0.000 1.422 271 Y CB -1.237 37.204 38.460 -0.033 0.000 1.193 271 Y HN 0.033 nan 8.280 nan 0.000 0.526 272 P HA 0.277 nan 4.420 nan 0.000 0.276 272 P C 0.021 177.326 177.300 0.009 0.000 1.244 272 P CA -0.133 62.969 63.100 0.004 0.000 0.801 272 P CB 0.973 32.665 31.700 -0.013 0.000 1.006 273 G N 1.752 110.546 108.800 -0.011 0.000 2.462 273 G HA2 -0.198 3.762 3.960 0.000 0.000 0.283 273 G HA3 -0.198 3.762 3.960 0.000 0.000 0.283 273 G C -0.452 174.450 174.900 0.004 0.000 1.043 273 G CA -0.436 44.659 45.100 -0.009 0.000 1.300 273 G HN 0.452 nan 8.290 nan 0.000 0.518 274 I N 2.013 122.585 120.570 0.004 0.000 2.466 274 I HA 0.220 4.390 4.170 0.000 0.000 0.279 274 I C -0.022 176.099 176.117 0.006 0.000 1.033 274 I CA -1.000 60.309 61.300 0.016 0.000 1.123 274 I CB 1.347 39.365 38.000 0.031 0.000 1.237 274 I HN -0.008 nan 8.210 nan 0.000 0.460 275 K N 5.432 125.834 120.400 0.004 0.000 2.349 275 K HA 0.226 4.547 4.320 0.000 0.000 0.288 275 K C 0.718 177.320 176.600 0.004 0.000 1.058 275 K CA -0.007 56.281 56.287 0.001 0.000 0.953 275 K CB 1.916 34.415 32.500 -0.001 0.000 0.997 275 K HN 0.582 nan 8.250 nan 0.000 0.477 276 V N 0.309 120.225 119.914 0.004 0.000 3.426 276 V HA 0.147 4.267 4.120 0.000 0.000 0.279 276 V C 1.667 177.763 176.094 0.004 0.000 1.544 276 V CA -0.190 62.114 62.300 0.005 0.000 1.017 276 V CB 0.065 31.894 31.823 0.010 0.000 0.821 276 V HN 0.568 nan 8.190 nan 0.000 0.432 277 R N 1.189 121.690 120.500 0.002 0.000 2.096 277 R HA -0.179 4.161 4.340 0.000 0.000 0.240 277 R C 2.679 178.981 176.300 0.002 0.000 1.139 277 R CA 2.950 59.051 56.100 0.002 0.000 0.952 277 R CB -0.692 29.609 30.300 0.000 0.000 0.854 277 R HN 0.731 nan 8.270 nan 0.000 0.436 278 Q N 0.820 120.621 119.800 0.001 0.000 2.181 278 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 278 Q C 1.979 177.980 176.000 0.002 0.000 0.980 278 Q CA 1.766 57.570 55.803 0.001 0.000 0.862 278 Q CB -0.529 28.210 28.738 0.001 0.000 0.905 278 Q HN 0.315 nan 8.270 nan 0.000 0.429 279 L N 0.507 121.731 121.223 0.002 0.000 2.102 279 L HA -0.017 4.323 4.340 0.000 0.000 0.202 279 L C 2.798 179.670 176.870 0.003 0.000 1.076 279 L CA 2.226 57.066 54.840 0.001 0.000 0.761 279 L CB -0.346 41.712 42.059 -0.002 0.000 0.921 279 L HN 0.527 nan 8.230 nan 0.000 0.444 280 S N -0.557 115.145 115.700 0.004 0.000 2.442 280 S HA -0.183 4.287 4.470 0.000 0.000 0.236 280 S C 2.136 176.740 174.600 0.006 0.000 1.007 280 S CA 1.215 59.418 58.200 0.005 0.000 0.965 280 S CB -0.876 62.328 63.200 0.007 0.000 0.773 280 S HN 0.469 nan 8.310 nan 0.000 0.504 281 K N 1.235 121.638 120.400 0.005 0.000 2.211 281 K HA 0.258 4.578 4.320 0.000 0.000 0.203 281 K C 1.912 178.516 176.600 0.006 0.000 1.050 281 K CA 1.277 57.568 56.287 0.005 0.000 0.945 281 K CB -1.243 31.259 32.500 0.004 0.000 0.732 281 K HN 0.416 nan 8.250 nan 0.000 0.451 282 L N 0.093 121.321 121.223 0.007 0.000 2.633 282 L HA 0.201 4.541 4.340 0.000 0.000 0.235 282 L C 2.264 179.140 176.870 0.011 0.000 1.163 282 L CA 1.482 56.327 54.840 0.010 0.000 0.859 282 L CB -0.012 42.054 42.059 0.011 0.000 0.973 282 L HN 0.376 nan 8.230 nan 0.000 0.451 283 L N -3.003 118.225 121.223 0.009 0.000 2.749 283 L HA 0.388 4.728 4.340 0.000 0.000 0.242 283 L C 2.628 179.503 176.870 0.008 0.000 1.103 283 L CA 0.799 55.645 54.840 0.009 0.000 0.906 283 L CB -1.537 40.527 42.059 0.009 0.000 1.228 283 L HN 0.190 nan 8.230 nan 0.000 0.517 284 R N 0.958 121.463 120.500 0.007 0.000 2.276 284 R HA -0.041 4.299 4.340 0.000 0.000 0.243 284 R C 2.202 178.506 176.300 0.006 0.000 1.161 284 R CA 1.710 57.814 56.100 0.006 0.000 1.007 284 R CB -1.976 28.327 30.300 0.006 0.000 0.867 284 R HN 1.158 nan 8.270 nan 0.000 0.472 285 G N -0.810 107.995 108.800 0.007 0.000 2.882 285 G HA2 0.089 4.049 3.960 0.000 0.000 0.206 285 G HA3 0.089 4.049 3.960 0.000 0.000 0.206 285 G C 0.866 175.770 174.900 0.006 0.000 1.155 285 G CA 0.944 46.048 45.100 0.006 0.000 0.800 285 G HN 0.596 nan 8.290 nan 0.000 0.524 286 T N -0.205 114.353 114.554 0.006 0.000 4.242 286 T HA -0.225 4.125 4.350 0.000 0.000 0.327 286 T C 0.992 175.696 174.700 0.006 0.000 0.837 286 T CA 1.475 63.578 62.100 0.006 0.000 1.949 286 T CB -1.314 67.557 68.868 0.005 0.000 1.943 286 T HN 0.697 nan 8.240 nan 0.000 0.863 287 K N 0.889 121.294 120.400 0.008 0.000 2.229 287 K HA 0.517 4.837 4.320 0.000 0.000 0.250 287 K C 1.030 177.635 176.600 0.008 0.000 1.016 287 K CA 0.108 56.400 56.287 0.008 0.000 0.866 287 K CB 0.268 32.774 32.500 0.010 0.000 1.028 287 K HN 0.394 nan 8.250 nan 0.000 0.514 288 A N 1.182 124.007 122.820 0.008 0.000 2.386 288 A HA 0.170 4.490 4.320 0.000 0.000 0.248 288 A C 0.082 177.673 177.584 0.011 0.000 1.082 288 A CA -0.420 51.621 52.037 0.008 0.000 0.789 288 A CB 0.088 19.092 19.000 0.007 0.000 1.025 288 A HN 0.624 nan 8.150 nan 0.000 0.490 289 L N 0.720 121.949 121.223 0.010 0.000 2.479 289 L HA 0.299 4.640 4.340 0.000 0.000 0.248 289 L C 1.842 178.721 176.870 0.015 0.000 1.205 289 L CA 1.130 55.977 54.840 0.013 0.000 0.817 289 L CB 0.824 42.889 42.059 0.010 0.000 1.162 289 L HN 1.387 nan 8.230 nan 0.000 0.486 290 T N -2.659 111.907 114.554 0.020 0.000 8.413 290 T HA -0.296 4.054 4.350 0.000 0.000 0.334 290 T C 0.274 174.990 174.700 0.027 0.000 1.928 290 T CA 1.446 63.560 62.100 0.025 0.000 2.815 290 T CB -1.883 66.995 68.868 0.017 0.000 2.611 290 T HN 0.710 nan 8.240 nan 0.000 1.239 291 E N 1.177 121.392 120.200 0.025 0.000 2.328 291 E HA 0.346 4.696 4.350 0.000 0.000 0.265 291 E C 0.269 176.893 176.600 0.040 0.000 1.057 291 E CA -0.119 56.295 56.400 0.024 0.000 0.916 291 E CB 1.070 30.782 29.700 0.019 0.000 0.993 291 E HN 0.416 nan 8.360 nan 0.000 0.446 292 V N 6.735 126.671 119.914 0.036 0.000 2.356 292 V HA -0.008 4.112 4.120 0.000 0.000 0.244 292 V C 0.472 176.605 176.094 0.065 0.000 1.120 292 V CA 0.318 62.654 62.300 0.060 0.000 1.181 292 V CB -1.407 30.421 31.823 0.009 0.000 1.244 292 V HN 0.437 nan 8.190 nan 0.000 0.487 293 I N 3.547 124.168 120.570 0.086 0.000 2.315 293 I HA 0.576 4.746 4.170 0.000 0.000 0.291 293 I C -2.436 173.744 176.117 0.105 0.000 1.006 293 I CA -2.404 58.940 61.300 0.073 0.000 1.265 293 I CB 1.101 39.132 38.000 0.051 0.000 1.387 293 I HN 0.269 nan 8.210 nan 0.000 0.475 294 P HA 0.251 nan 4.420 nan 0.000 0.274 294 P C -0.521 176.826 177.300 0.077 0.000 1.237 294 P CA -0.428 62.742 63.100 0.116 0.000 0.793 294 P CB 0.867 32.618 31.700 0.084 0.000 0.977 295 L N 1.605 122.870 121.223 0.071 0.000 2.349 295 L HA 0.193 4.533 4.340 0.000 0.000 0.275 295 L C 1.150 178.037 176.870 0.030 0.000 1.115 295 L CA -0.035 54.827 54.840 0.037 0.000 0.820 295 L CB 0.684 42.753 42.059 0.017 0.000 1.135 295 L HN 0.563 nan 8.230 nan 0.000 0.445 296 T N 0.383 114.949 114.554 0.020 0.000 3.225 296 T HA 0.120 4.470 4.350 0.000 0.000 0.347 296 T C 0.871 175.579 174.700 0.013 0.000 1.254 296 T CA -0.074 62.036 62.100 0.017 0.000 0.950 296 T CB 0.338 69.213 68.868 0.013 0.000 1.873 296 T HN 0.718 nan 8.240 nan 0.000 0.563 297 E N 1.001 121.207 120.200 0.010 0.000 2.062 297 E HA -0.058 4.293 4.350 0.000 0.000 0.196 297 E C 2.025 178.628 176.600 0.005 0.000 0.949 297 E CA 0.571 56.976 56.400 0.007 0.000 0.889 297 E CB -0.531 29.174 29.700 0.007 0.000 0.928 297 E HN 0.840 nan 8.360 nan 0.000 0.476 298 E N 1.409 121.612 120.200 0.004 0.000 2.331 298 E HA -0.129 4.221 4.350 0.000 0.000 0.199 298 E C 1.941 178.542 176.600 0.002 0.000 1.008 298 E CA 1.071 57.473 56.400 0.002 0.000 0.843 298 E CB -0.166 29.535 29.700 0.002 0.000 0.761 298 E HN 0.321 nan 8.360 nan 0.000 0.507 299 A N 1.496 124.318 122.820 0.003 0.000 1.935 299 A HA -0.100 4.220 4.320 0.000 0.000 0.214 299 A C 2.080 179.663 177.584 -0.001 0.000 1.178 299 A CA 1.045 53.083 52.037 0.001 0.000 0.640 299 A CB -0.208 18.794 19.000 0.003 0.000 0.825 299 A HN 0.197 nan 8.150 nan 0.000 0.447 300 E N 0.175 120.375 120.200 -0.000 0.000 2.333 300 E HA -0.063 4.287 4.350 0.000 0.000 0.198 300 E C 1.697 178.295 176.600 -0.003 0.000 1.007 300 E CA 1.253 57.651 56.400 -0.003 0.000 0.845 300 E CB -0.628 29.073 29.700 0.001 0.000 0.766 300 E HN 0.483 nan 8.360 nan 0.000 0.507 301 L N -0.227 120.995 121.223 -0.002 0.000 2.395 301 L HA 0.297 4.637 4.340 0.000 0.000 0.218 301 L C 2.212 179.080 176.870 -0.003 0.000 1.130 301 L CA 2.070 56.909 54.840 -0.002 0.000 0.826 301 L CB -1.875 40.183 42.059 -0.001 0.000 0.941 301 L HN 0.430 nan 8.230 nan 0.000 0.451 302 E N -0.554 119.644 120.200 -0.003 0.000 2.474 302 E HA 0.268 4.618 4.350 0.000 0.000 0.194 302 E C 1.883 178.483 176.600 -0.001 0.000 1.041 302 E CA 0.926 57.325 56.400 -0.001 0.000 0.874 302 E CB 0.071 29.770 29.700 -0.000 0.000 0.914 302 E HN 0.704 nan 8.360 nan 0.000 0.498 303 L N 0.004 121.224 121.223 -0.006 0.000 2.116 303 L HA 0.476 4.816 4.340 0.000 0.000 0.200 303 L C 2.708 179.573 176.870 -0.007 0.000 1.084 303 L CA 2.142 56.977 54.840 -0.010 0.000 0.766 303 L CB -0.672 41.375 42.059 -0.020 0.000 0.930 303 L HN 0.202 nan 8.230 nan 0.000 0.453 304 A N -0.265 122.550 122.820 -0.008 0.000 1.930 304 A HA -0.111 4.209 4.320 0.000 0.000 0.217 304 A C 2.300 179.881 177.584 -0.004 0.000 1.175 304 A CA 2.040 54.073 52.037 -0.007 0.000 0.627 304 A CB -1.265 17.731 19.000 -0.007 0.000 0.815 304 A HN 0.560 nan 8.150 nan 0.000 0.443 305 E N 0.518 120.715 120.200 -0.004 0.000 2.058 305 E HA -0.235 4.115 4.350 0.000 0.000 0.194 305 E C 1.637 178.234 176.600 -0.004 0.000 0.997 305 E CA 1.622 58.018 56.400 -0.005 0.000 0.801 305 E CB -0.914 28.782 29.700 -0.005 0.000 0.746 305 E HN 0.706 nan 8.360 nan 0.000 0.450 306 N N -0.833 117.869 118.700 0.004 0.000 2.398 306 N HA 0.031 4.771 4.740 0.000 0.000 0.188 306 N C 1.642 177.167 175.510 0.026 0.000 1.122 306 N CA 0.335 53.395 53.050 0.015 0.000 0.866 306 N CB 0.400 38.903 38.487 0.027 0.000 0.970 306 N HN 0.352 nan 8.380 nan 0.000 0.462 307 R N 0.755 121.264 120.500 0.015 0.000 2.246 307 R HA 0.086 4.426 4.340 0.000 0.000 0.199 307 R C 0.995 177.302 176.300 0.012 0.000 0.984 307 R CA 0.636 56.748 56.100 0.020 0.000 1.015 307 R CB 0.399 30.703 30.300 0.007 0.000 0.930 307 R HN 0.046 nan 8.270 nan 0.000 0.475 308 E N 0.074 120.272 120.200 -0.003 0.000 2.415 308 E HA -0.037 4.313 4.350 0.000 0.000 0.197 308 E C 1.541 178.114 176.600 -0.045 0.000 1.007 308 E CA 0.221 56.611 56.400 -0.017 0.000 0.890 308 E CB 0.346 30.036 29.700 -0.017 0.000 0.891 308 E HN 0.366 nan 8.360 nan 0.000 0.496 309 I N 0.924 121.461 120.570 -0.055 0.000 2.928 309 I HA -0.163 4.007 4.170 0.000 0.000 0.266 309 I C 2.347 178.316 176.117 -0.246 0.000 1.234 309 I CA 0.302 61.526 61.300 -0.128 0.000 1.483 309 I CB 0.053 37.996 38.000 -0.094 0.000 1.097 309 I HN 0.027 nan 8.210 nan 0.000 0.455 310 L N -0.762 120.406 121.223 -0.092 0.000 2.341 310 L HA 0.028 4.368 4.340 0.000 0.000 0.214 310 L C 2.390 179.255 176.870 -0.008 0.000 1.115 310 L CA 1.123 55.967 54.840 0.007 0.000 0.820 310 L CB -1.061 41.128 42.059 0.217 0.000 0.944 310 L HN 0.094 nan 8.230 nan 0.000 0.452 311 K N 0.948 121.332 120.400 -0.027 0.000 2.031 311 K HA 0.088 4.408 4.320 0.000 0.000 0.205 311 K C 1.017 177.597 176.600 -0.034 0.000 1.049 311 K CA 1.380 57.662 56.287 -0.008 0.000 0.939 311 K CB -0.011 32.487 32.500 -0.004 0.000 0.717 311 K HN 0.695 nan 8.250 nan 0.000 0.438 312 E N 3.189 123.343 120.200 -0.076 0.000 2.346 312 E HA 0.283 4.633 4.350 0.000 0.000 0.239 312 E C -2.569 173.944 176.600 -0.145 0.000 0.943 312 E CA -1.880 54.474 56.400 -0.077 0.000 0.751 312 E CB 0.953 30.622 29.700 -0.050 0.000 1.241 312 E HN 0.073 nan 8.360 nan 0.000 0.423 313 P HA 0.714 nan 4.420 nan 0.000 0.308 313 P C -0.871 176.376 177.300 -0.087 0.000 1.457 313 P CA -0.879 62.071 63.100 -0.251 0.000 1.041 313 P CB 1.486 32.863 31.700 -0.539 0.000 1.101 314 V N -1.965 117.912 119.914 -0.060 0.000 2.752 314 V HA 0.905 5.025 4.120 0.000 0.000 0.302 314 V C -0.888 175.213 176.094 0.011 0.000 1.133 314 V CA -0.497 61.804 62.300 0.003 0.000 0.919 314 V CB 0.806 32.634 31.823 0.008 0.000 1.026 314 V HN 1.101 nan 8.190 nan 0.000 0.429 315 H N 0.823 119.920 119.070 0.045 0.000 4.397 315 H HA 0.648 5.205 4.556 0.000 0.000 0.611 315 H C 0.759 176.131 175.328 0.073 0.000 1.899 315 H CA -0.099 55.976 56.048 0.044 0.000 1.650 315 H CB 0.618 30.397 29.762 0.028 0.000 3.097 315 H HN 2.636 nan 8.280 nan 0.000 0.451 316 G N 0.473 109.324 108.800 0.085 0.000 2.137 316 G HA2 -0.096 3.864 3.960 0.000 0.000 0.237 316 G HA3 -0.096 3.864 3.960 0.000 0.000 0.237 316 G C 1.168 176.179 174.900 0.185 0.000 1.002 316 G CA 0.550 45.729 45.100 0.132 0.000 0.702 316 G HN 1.788 nan 8.290 nan 0.000 0.515 317 V N 0.063 120.074 119.914 0.162 0.000 3.494 317 V HA 0.113 4.233 4.120 0.000 0.000 0.272 317 V C 1.106 177.339 176.094 0.230 0.000 1.233 317 V CA 0.878 63.282 62.300 0.173 0.000 1.205 317 V CB -1.711 30.198 31.823 0.143 0.000 0.958 317 V HN 0.688 nan 8.190 nan 0.000 0.495 318 Y N 0.835 121.189 120.300 0.090 0.000 2.335 318 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 318 Y C -0.321 175.640 175.900 0.102 0.000 1.094 318 Y CA -1.666 56.489 58.100 0.091 0.000 1.253 318 Y CB 0.396 38.878 38.460 0.037 0.000 1.203 318 Y HN 0.265 nan 8.280 nan 0.000 0.508 319 Y N 6.217 126.362 120.300 -0.259 0.000 2.335 319 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 319 Y C -1.082 174.458 175.900 -0.600 0.000 0.987 319 Y CA -1.199 56.646 58.100 -0.425 0.000 1.140 319 Y CB 0.794 39.206 38.460 -0.080 0.000 1.173 319 Y HN 0.774 nan 8.280 nan 0.000 0.486 320 D N 8.418 127.891 120.400 -1.544 0.000 2.359 320 D HA 0.309 4.949 4.640 0.000 0.000 0.230 320 D C -2.125 173.511 176.300 -1.106 0.000 1.118 320 D CA -2.656 50.700 54.000 -1.073 0.000 0.844 320 D CB 1.990 42.402 40.800 -0.646 0.000 1.059 320 D HN 0.376 nan 8.370 nan 0.000 0.493 321 P HA -0.046 nan 4.420 nan 0.000 0.222 321 P C 1.176 178.359 177.300 -0.194 0.000 1.147 321 P CA 0.588 63.489 63.100 -0.332 0.000 0.790 321 P CB 0.429 32.105 31.700 -0.040 0.000 0.780 322 S N -1.149 114.437 115.700 -0.191 0.000 2.368 322 S HA -0.030 4.440 4.470 0.000 0.000 0.224 322 S C 1.348 175.871 174.600 -0.128 0.000 1.029 322 S CA 1.140 59.274 58.200 -0.109 0.000 0.988 322 S CB -0.729 62.430 63.200 -0.069 0.000 0.838 322 S HN 0.161 nan 8.310 nan 0.000 0.462 323 K N 1.973 122.249 120.400 -0.206 0.000 2.107 323 K HA 0.322 4.642 4.320 0.000 0.000 0.251 323 K C -0.408 176.074 176.600 -0.197 0.000 1.012 323 K CA -0.309 55.865 56.287 -0.188 0.000 0.920 323 K CB -0.082 32.287 32.500 -0.219 0.000 1.033 323 K HN 0.209 nan 8.250 nan 0.000 0.478 324 D N 0.508 120.814 120.400 -0.156 0.000 2.217 324 D HA 0.344 4.984 4.640 0.000 0.000 0.248 324 D C -0.193 175.976 176.300 -0.218 0.000 1.008 324 D CA -0.321 53.585 54.000 -0.157 0.000 0.914 324 D CB 1.399 42.124 40.800 -0.126 0.000 1.182 324 D HN 0.406 nan 8.370 nan 0.000 0.451 325 L N 1.732 122.798 121.223 -0.262 0.000 2.331 325 L HA 0.305 4.645 4.340 0.000 0.000 0.278 325 L C -0.056 176.549 176.870 -0.442 0.000 1.106 325 L CA -0.195 54.410 54.840 -0.391 0.000 0.824 325 L CB 0.509 42.282 42.059 -0.476 0.000 1.142 325 L HN 0.168 nan 8.230 nan 0.000 0.443 326 I N 3.256 123.480 120.570 -0.577 0.000 2.418 326 I HA 0.518 4.688 4.170 0.000 0.000 0.287 326 I C -0.239 175.375 176.117 -0.838 0.000 1.008 326 I CA -0.028 60.882 61.300 -0.650 0.000 1.104 326 I CB 1.902 39.553 38.000 -0.582 0.000 1.264 326 I HN 0.594 nan 8.210 nan 0.000 0.438 327 A N 6.244 128.674 122.820 -0.650 0.000 2.330 327 A HA 0.765 5.085 4.320 0.000 0.000 0.313 327 A C -0.737 176.726 177.584 -0.201 0.000 1.124 327 A CA -0.544 51.201 52.037 -0.487 0.000 0.774 327 A CB 0.712 19.357 19.000 -0.591 0.000 1.198 327 A HN 0.715 nan 8.150 nan 0.000 0.465 328 E N 3.371 123.548 120.200 -0.037 0.000 2.199 328 E HA 0.655 5.005 4.350 0.000 0.000 0.265 328 E C -1.151 175.555 176.600 0.177 0.000 0.882 328 E CA -0.560 55.897 56.400 0.094 0.000 0.759 328 E CB 1.573 31.326 29.700 0.087 0.000 1.148 328 E HN 0.536 nan 8.360 nan 0.000 0.412 329 I N 2.507 123.204 120.570 0.211 0.000 2.577 329 I HA 0.204 4.374 4.170 0.000 0.000 0.305 329 I C 0.071 176.341 176.117 0.255 0.000 0.986 329 I CA -0.977 60.481 61.300 0.265 0.000 1.189 329 I CB 1.518 39.660 38.000 0.236 0.000 1.355 329 I HN 0.561 nan 8.210 nan 0.000 0.476 330 Q N 4.510 124.482 119.800 0.287 0.000 2.305 330 Q HA 0.404 4.744 4.340 0.000 0.000 0.271 330 Q C -1.255 174.803 176.000 0.097 0.000 1.046 330 Q CA -1.093 54.818 55.803 0.180 0.000 0.798 330 Q CB 2.537 31.320 28.738 0.075 0.000 1.286 330 Q HN 0.527 nan 8.270 nan 0.000 0.435 331 K N 1.615 121.903 120.400 -0.185 0.000 2.412 331 K HA 0.003 4.323 4.320 0.000 0.000 0.281 331 K C -0.301 175.979 176.600 -0.533 0.000 1.027 331 K CA 0.520 56.283 56.287 -0.874 0.000 0.989 331 K CB 0.926 32.801 32.500 -1.041 0.000 0.935 331 K HN 0.740 nan 8.250 nan 0.000 0.475 332 Q N 2.354 121.797 119.800 -0.596 0.000 3.046 332 Q HA 0.356 4.696 4.340 0.000 0.000 0.211 332 Q C 0.282 176.067 176.000 -0.358 0.000 1.153 332 Q CA 0.193 55.782 55.803 -0.356 0.000 0.326 332 Q CB 0.180 28.768 28.738 -0.251 0.000 5.660 332 Q HN 0.774 nan 8.270 nan 0.000 0.312 333 G N 0.271 108.883 108.800 -0.313 0.000 2.647 333 G HA2 -0.052 3.908 3.960 0.000 0.000 0.271 333 G HA3 -0.052 3.908 3.960 0.000 0.000 0.271 333 G C 0.074 174.834 174.900 -0.233 0.000 1.300 333 G CA -0.173 44.772 45.100 -0.257 0.000 0.997 333 G HN 0.430 nan 8.290 nan 0.000 0.533 334 Q N -0.510 119.200 119.800 -0.150 0.000 2.437 334 Q HA 0.008 4.348 4.340 0.000 0.000 0.210 334 Q C 1.908 177.879 176.000 -0.048 0.000 0.972 334 Q CA 1.293 57.038 55.803 -0.098 0.000 0.903 334 Q CB 0.160 28.863 28.738 -0.059 0.000 0.967 334 Q HN 0.654 nan 8.270 nan 0.000 0.486 335 G N -0.271 108.499 108.800 -0.049 0.000 2.535 335 G HA2 0.021 3.981 3.960 0.000 0.000 0.191 335 G HA3 0.021 3.981 3.960 0.000 0.000 0.191 335 G C 0.074 175.044 174.900 0.116 0.000 1.242 335 G CA -0.349 44.776 45.100 0.042 0.000 0.797 335 G HN 0.325 nan 8.290 nan 0.000 0.863 336 Q N -0.322 119.474 119.800 -0.007 0.000 2.259 336 Q HA 0.561 4.902 4.340 0.000 0.000 0.246 336 Q C -1.281 174.762 176.000 0.072 0.000 0.920 336 Q CA -0.610 55.224 55.803 0.052 0.000 0.895 336 Q CB 1.493 30.184 28.738 -0.078 0.000 1.220 336 Q HN 0.303 nan 8.270 nan 0.000 0.439 337 W N 0.288 121.633 121.300 0.075 0.000 3.029 337 W HA 0.502 5.162 4.660 0.000 0.000 0.339 337 W C -0.932 175.679 176.519 0.153 0.000 1.198 337 W CA -0.574 56.846 57.345 0.125 0.000 1.148 337 W CB 2.132 31.718 29.460 0.211 0.000 1.451 337 W HN 0.712 nan 8.180 nan 0.000 0.564 338 T N -0.437 114.345 114.554 0.379 0.000 2.881 338 T HA 0.673 5.023 4.350 0.000 0.000 0.290 338 T C -1.318 173.567 174.700 0.309 0.000 1.000 338 T CA -0.710 61.537 62.100 0.246 0.000 0.978 338 T CB 0.914 69.829 68.868 0.079 0.000 0.997 338 T HN 0.350 nan 8.240 nan 0.000 0.443 339 Y N 0.625 121.005 120.300 0.132 0.000 2.468 339 Y HA 0.863 5.413 4.550 0.000 0.000 0.342 339 Y C -0.750 175.195 175.900 0.075 0.000 1.021 339 Y CA -1.454 56.710 58.100 0.107 0.000 1.079 339 Y CB 1.563 40.083 38.460 0.101 0.000 1.226 339 Y HN 0.541 nan 8.280 nan 0.000 0.460 340 Q N 3.253 123.164 119.800 0.185 0.000 2.274 340 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 340 Q C -1.453 174.575 176.000 0.046 0.000 1.015 340 Q CA -0.390 55.477 55.803 0.107 0.000 0.775 340 Q CB 2.715 31.537 28.738 0.140 0.000 1.256 340 Q HN 0.789 nan 8.270 nan 0.000 0.442 341 I N 3.629 124.198 120.570 -0.001 0.000 2.404 341 I HA 0.666 4.836 4.170 0.000 0.000 0.293 341 I C -0.834 175.155 176.117 -0.213 0.000 0.992 341 I CA -1.179 59.981 61.300 -0.234 0.000 1.149 341 I CB 0.642 38.525 38.000 -0.195 0.000 1.315 341 I HN 0.613 nan 8.210 nan 0.000 0.446 342 Y N 2.686 122.861 120.300 -0.208 0.000 2.713 342 Y HA 0.419 4.969 4.550 0.000 0.000 0.335 342 Y C -0.361 175.402 175.900 -0.228 0.000 1.222 342 Y CA -1.082 56.898 58.100 -0.200 0.000 1.061 342 Y CB 0.951 39.327 38.460 -0.141 0.000 1.314 342 Y HN 0.464 nan 8.280 nan 0.000 0.453 343 Q N -0.257 119.547 119.800 0.008 0.000 2.353 343 Q HA 0.224 4.564 4.340 0.000 0.000 0.240 343 Q C -0.690 175.368 176.000 0.096 0.000 0.868 343 Q CA 0.295 56.056 55.803 -0.069 0.000 0.944 343 Q CB 1.293 29.902 28.738 -0.216 0.000 1.104 343 Q HN 0.655 nan 8.270 nan 0.000 0.531 344 E N 0.978 121.275 120.200 0.162 0.000 2.246 344 E HA 0.289 4.639 4.350 0.000 0.000 0.266 344 E C -2.741 173.817 176.600 -0.070 0.000 0.880 344 E CA -2.628 53.812 56.400 0.067 0.000 0.762 344 E CB 1.607 31.323 29.700 0.026 0.000 1.180 344 E HN -0.241 nan 8.360 nan 0.000 0.416 345 P HA -0.106 nan 4.420 nan 0.000 0.257 345 P C -0.460 176.680 177.300 -0.267 0.000 1.144 345 P CA 0.996 63.789 63.100 -0.511 0.000 0.761 345 P CB -0.031 31.579 31.700 -0.148 0.000 0.734 346 F N 0.462 120.097 119.950 -0.525 0.000 2.571 346 F HA -0.264 4.263 4.527 0.000 0.000 0.515 346 F C 1.052 176.742 175.800 -0.183 0.000 0.532 346 F CA 1.099 58.907 58.000 -0.321 0.000 1.158 346 F CB -1.367 37.457 39.000 -0.294 0.000 1.848 346 F HN 0.308 nan 8.300 nan 0.000 0.266 347 K N 2.317 122.713 120.400 -0.007 0.000 2.278 347 K HA 0.196 4.516 4.320 0.000 0.000 0.237 347 K C -0.294 176.363 176.600 0.095 0.000 1.229 347 K CA -0.053 56.270 56.287 0.061 0.000 1.155 347 K CB -0.560 31.977 32.500 0.062 0.000 1.590 347 K HN 0.204 nan 8.250 nan 0.000 0.290 348 N N 2.009 120.769 118.700 0.100 0.000 2.427 348 N HA 0.032 4.772 4.740 0.000 0.000 0.269 348 N C 1.228 176.820 175.510 0.136 0.000 1.235 348 N CA 0.068 53.199 53.050 0.135 0.000 0.934 348 N CB 0.520 39.071 38.487 0.106 0.000 1.121 348 N HN 0.246 nan 8.380 nan 0.000 0.480 349 L N 1.488 122.781 121.223 0.117 0.000 2.049 349 L HA 0.084 4.424 4.340 0.000 0.000 0.203 349 L C 1.001 178.008 176.870 0.229 0.000 1.074 349 L CA 0.897 55.830 54.840 0.155 0.000 0.749 349 L CB -0.069 41.994 42.059 0.007 0.000 0.907 349 L HN 0.430 nan 8.230 nan 0.000 0.439 350 K N 0.578 121.093 120.400 0.192 0.000 2.535 350 K HA 0.275 4.595 4.320 0.000 0.000 0.250 350 K C -1.109 175.535 176.600 0.074 0.000 0.948 350 K CA -0.317 56.083 56.287 0.189 0.000 0.796 350 K CB 1.938 34.635 32.500 0.327 0.000 1.216 350 K HN 0.040 nan 8.250 nan 0.000 0.432 351 T N 0.133 114.680 114.554 -0.012 0.000 2.823 351 T HA 0.818 5.168 4.350 0.000 0.000 0.279 351 T C 0.005 174.489 174.700 -0.359 0.000 0.998 351 T CA -0.662 61.343 62.100 -0.159 0.000 0.994 351 T CB 1.666 70.491 68.868 -0.071 0.000 0.960 351 T HN 0.604 nan 8.240 nan 0.000 0.448 352 G N 1.666 109.933 108.800 -0.888 0.000 2.692 352 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 352 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 352 G C -1.668 172.670 174.900 -0.937 0.000 1.423 352 G CA -0.871 43.619 45.100 -1.016 0.000 0.843 352 G HN 0.780 nan 8.290 nan 0.000 0.486 353 K N -0.438 119.816 120.400 -0.242 0.000 2.221 353 K HA 0.652 4.972 4.320 0.000 0.000 0.243 353 K C -1.885 174.933 176.600 0.363 0.000 0.968 353 K CA -0.781 55.545 56.287 0.064 0.000 0.846 353 K CB 2.283 34.790 32.500 0.012 0.000 1.141 353 K HN 0.552 nan 8.250 nan 0.000 0.434 354 Y N -0.145 120.308 120.300 0.254 0.000 2.553 354 Y HA 0.591 5.141 4.550 0.000 0.000 0.347 354 Y C -1.851 174.161 175.900 0.186 0.000 1.019 354 Y CA -0.517 57.708 58.100 0.209 0.000 1.032 354 Y CB 2.234 40.801 38.460 0.179 0.000 1.284 354 Y HN 0.653 nan 8.280 nan 0.000 0.466 355 A N 5.277 127.566 122.820 -0.884 0.000 2.530 355 A HA 0.608 4.928 4.320 0.000 0.000 0.297 355 A C -1.985 175.195 177.584 -0.673 0.000 1.059 355 A CA -0.836 50.879 52.037 -0.535 0.000 0.782 355 A CB 1.476 20.356 19.000 -0.201 0.000 1.301 355 A HN 0.604 nan 8.150 nan 0.000 0.394 356 R N 2.537 122.797 120.500 -0.399 0.000 2.393 356 R HA 0.415 4.755 4.340 0.000 0.000 0.310 356 R C -0.106 176.140 176.300 -0.090 0.000 0.968 356 R CA -1.177 54.797 56.100 -0.210 0.000 0.867 356 R CB 1.310 31.579 30.300 -0.053 0.000 1.124 356 R HN 0.993 nan 8.270 nan 0.000 0.450 357 M N 3.735 123.292 119.600 -0.071 0.000 2.773 357 M HA -0.142 4.338 4.480 0.000 0.000 0.442 357 M C 0.250 176.536 176.300 -0.024 0.000 1.731 357 M CA 0.950 56.224 55.300 -0.042 0.000 1.110 357 M CB -0.257 32.324 32.600 -0.032 0.000 2.058 357 M HN 0.562 nan 8.290 nan 0.000 0.494 358 R N 3.986 124.474 120.500 -0.020 0.000 2.540 358 R HA 0.461 4.801 4.340 0.000 0.000 0.317 358 R C 1.160 177.457 176.300 -0.005 0.000 1.233 358 R CA 0.524 56.620 56.100 -0.006 0.000 1.003 358 R CB -1.440 28.854 30.300 -0.009 0.000 1.034 358 R HN 1.267 nan 8.270 nan 0.000 0.483 359 G N -0.528 108.271 108.800 -0.002 0.000 4.197 359 G HA2 0.174 4.134 3.960 0.000 0.000 0.197 359 G HA3 0.174 4.134 3.960 0.000 0.000 0.197 359 G C 1.574 176.475 174.900 0.001 0.000 1.033 359 G CA 0.475 45.575 45.100 -0.000 0.000 0.876 359 G HN 1.280 nan 8.290 nan 0.000 0.314 360 A N -0.187 122.632 122.820 -0.002 0.000 1.940 360 A HA 0.374 4.694 4.320 0.000 0.000 0.219 360 A C 1.376 178.965 177.584 0.008 0.000 1.176 360 A CA 2.989 55.026 52.037 0.000 0.000 0.631 360 A CB -0.839 18.157 19.000 -0.007 0.000 0.814 360 A HN 2.231 nan 8.150 nan 0.000 0.446 361 H N -2.040 117.034 119.070 0.007 0.000 2.965 361 H HA 0.440 4.996 4.556 0.000 0.000 0.280 361 H C 0.178 175.505 175.328 -0.002 0.000 1.463 361 H CA 0.126 56.179 56.048 0.010 0.000 1.531 361 H CB -1.117 28.657 29.762 0.020 0.000 2.058 361 H HN 0.186 nan 8.280 nan 0.000 0.677 362 T N 1.112 115.669 114.554 0.004 0.000 3.928 362 T HA -0.026 4.324 4.350 0.000 0.000 0.247 362 T C 0.745 175.448 174.700 0.005 0.000 0.955 362 T CA 0.237 62.343 62.100 0.011 0.000 0.935 362 T CB -1.092 67.782 68.868 0.010 0.000 1.180 362 T HN 0.711 nan 8.240 nan 0.000 0.660 363 N N 2.036 120.722 118.700 -0.024 0.000 2.470 363 N HA 0.010 4.750 4.740 0.000 0.000 0.268 363 N C 0.766 176.259 175.510 -0.028 0.000 1.136 363 N CA -0.183 52.831 53.050 -0.059 0.000 0.961 363 N CB 1.147 39.552 38.487 -0.137 0.000 1.067 363 N HN 0.071 nan 8.380 nan 0.000 0.468 364 D N 3.367 123.775 120.400 0.014 0.000 2.087 364 D HA -0.162 4.479 4.640 0.000 0.000 0.192 364 D C 1.646 178.014 176.300 0.113 0.000 0.993 364 D CA 1.386 55.464 54.000 0.130 0.000 0.828 364 D CB 0.093 40.948 40.800 0.091 0.000 0.968 364 D HN 0.354 nan 8.370 nan 0.000 0.448 365 V N 0.863 120.766 119.914 -0.018 0.000 2.237 365 V HA -0.238 3.882 4.120 0.000 0.000 0.245 365 V C 2.579 178.570 176.094 -0.171 0.000 1.046 365 V CA 2.066 64.347 62.300 -0.031 0.000 1.007 365 V CB -0.708 31.081 31.823 -0.057 0.000 0.638 365 V HN 0.291 nan 8.190 nan 0.000 0.445 366 K N -0.208 119.917 120.400 -0.458 0.000 2.071 366 K HA -0.362 3.958 4.320 0.000 0.000 0.217 366 K C 2.207 178.575 176.600 -0.387 0.000 1.054 366 K CA 2.595 58.380 56.287 -0.837 0.000 0.937 366 K CB -0.280 31.579 32.500 -1.069 0.000 0.719 366 K HN 0.603 nan 8.250 nan 0.000 0.454 367 Q N 0.340 119.989 119.800 -0.252 0.000 1.956 367 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 367 Q C 2.266 177.958 176.000 -0.514 0.000 0.998 367 Q CA 1.892 57.561 55.803 -0.223 0.000 0.855 367 Q CB -0.405 28.309 28.738 -0.040 0.000 0.928 367 Q HN 0.339 nan 8.270 nan 0.000 0.418 368 L N 0.802 121.578 121.223 -0.745 0.000 1.991 368 L HA -0.297 4.043 4.340 0.000 0.000 0.221 368 L C 2.251 178.924 176.870 -0.328 0.000 1.079 368 L CA 2.434 56.795 54.840 -0.798 0.000 0.778 368 L CB -1.172 40.621 42.059 -0.444 0.000 0.893 368 L HN 0.226 nan 8.230 nan 0.000 0.437 369 T N -0.379 114.173 114.554 -0.003 0.000 2.597 369 T HA -0.264 4.086 4.350 0.000 0.000 0.267 369 T C 1.648 176.328 174.700 -0.034 0.000 1.053 369 T CA 2.052 64.280 62.100 0.213 0.000 1.165 369 T CB -0.317 68.670 68.868 0.198 0.000 0.863 369 T HN 0.545 nan 8.240 nan 0.000 0.427 370 E N 0.812 120.906 120.200 -0.176 0.000 2.065 370 E HA -0.213 4.137 4.350 0.000 0.000 0.201 370 E C 2.554 178.854 176.600 -0.500 0.000 1.016 370 E CA 1.211 57.453 56.400 -0.263 0.000 0.818 370 E CB -0.355 29.243 29.700 -0.171 0.000 0.749 370 E HN 0.504 nan 8.360 nan 0.000 0.453 371 A N 1.217 123.557 122.820 -0.799 0.000 1.869 371 A HA -0.234 4.086 4.320 0.000 0.000 0.218 371 A C 2.602 179.821 177.584 -0.609 0.000 1.203 371 A CA 1.993 53.406 52.037 -1.040 0.000 0.638 371 A CB -1.133 17.292 19.000 -0.959 0.000 0.831 371 A HN 0.145 nan 8.150 nan 0.000 0.450 372 V N 0.144 119.762 119.914 -0.493 0.000 2.233 372 V HA -0.436 3.684 4.120 0.000 0.000 0.252 372 V C 2.733 178.686 176.094 -0.235 0.000 1.063 372 V CA 2.652 64.595 62.300 -0.596 0.000 1.032 372 V CB -1.168 30.359 31.823 -0.493 0.000 0.645 372 V HN 0.713 nan 8.190 nan 0.000 0.446 373 Q N -0.515 119.224 119.800 -0.101 0.000 2.045 373 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 373 Q C 2.406 178.449 176.000 0.071 0.000 0.991 373 Q CA 1.578 57.421 55.803 0.067 0.000 0.851 373 Q CB -0.332 28.226 28.738 -0.301 0.000 0.911 373 Q HN 0.522 nan 8.270 nan 0.000 0.418 374 K N 0.719 121.022 120.400 -0.161 0.000 1.991 374 K HA -0.138 4.182 4.320 0.000 0.000 0.212 374 K C 2.109 178.605 176.600 -0.174 0.000 1.049 374 K CA 1.103 57.284 56.287 -0.177 0.000 0.932 374 K CB -0.685 31.638 32.500 -0.295 0.000 0.717 374 K HN 0.222 nan 8.250 nan 0.000 0.441 375 I N 1.838 122.232 120.570 -0.293 0.000 2.185 375 I HA -0.263 3.907 4.170 0.000 0.000 0.246 375 I C 2.148 178.245 176.117 -0.034 0.000 1.088 375 I CA 1.566 62.697 61.300 -0.282 0.000 1.347 375 I CB -2.065 35.843 38.000 -0.155 0.000 1.041 375 I HN 0.173 nan 8.210 nan 0.000 0.415 376 T N 0.975 115.594 114.554 0.109 0.000 2.569 376 T HA -0.209 4.141 4.350 0.000 0.000 0.263 376 T C 1.987 176.610 174.700 -0.129 0.000 1.074 376 T CA 2.845 64.926 62.100 -0.032 0.000 1.176 376 T CB -1.052 67.701 68.868 -0.191 0.000 0.863 376 T HN 0.591 nan 8.240 nan 0.000 0.410 377 T N 1.751 116.294 114.554 -0.018 0.000 2.680 377 T HA -0.269 4.081 4.350 0.000 0.000 0.268 377 T C 1.735 176.486 174.700 0.084 0.000 1.033 377 T CA 1.728 63.894 62.100 0.111 0.000 1.152 377 T CB -0.764 68.273 68.868 0.281 0.000 0.859 377 T HN 0.502 nan 8.240 nan 0.000 0.452 378 E N 1.491 121.734 120.200 0.070 0.000 2.097 378 E HA -0.187 4.163 4.350 0.000 0.000 0.196 378 E C 2.787 179.430 176.600 0.070 0.000 1.000 378 E CA 1.824 58.280 56.400 0.094 0.000 0.804 378 E CB -0.388 29.280 29.700 -0.053 0.000 0.740 378 E HN 0.863 nan 8.360 nan 0.000 0.454 379 S N 1.416 117.148 115.700 0.054 0.000 2.345 379 S HA -0.142 4.328 4.470 0.000 0.000 0.220 379 S C 2.184 176.758 174.600 -0.043 0.000 1.031 379 S CA 0.789 59.085 58.200 0.160 0.000 0.996 379 S CB -0.495 62.733 63.200 0.047 0.000 0.882 379 S HN 0.105 nan 8.310 nan 0.000 0.445 380 I N 2.303 122.750 120.570 -0.205 0.000 2.103 380 I HA -0.216 3.954 4.170 0.000 0.000 0.241 380 I C 2.585 178.544 176.117 -0.263 0.000 1.036 380 I CA 1.528 62.597 61.300 -0.385 0.000 1.300 380 I CB -1.929 35.794 38.000 -0.461 0.000 1.010 380 I HN 0.239 nan 8.210 nan 0.000 0.406 381 V N 1.306 121.121 119.914 -0.165 0.000 2.255 381 V HA -0.277 3.843 4.120 0.000 0.000 0.247 381 V C 2.494 178.534 176.094 -0.091 0.000 1.051 381 V CA 2.168 64.429 62.300 -0.065 0.000 1.018 381 V CB -0.492 31.349 31.823 0.029 0.000 0.641 381 V HN 0.339 nan 8.190 nan 0.000 0.445 382 I N -2.163 118.216 120.570 -0.318 0.000 2.546 382 I HA -0.151 4.019 4.170 0.000 0.000 0.255 382 I C 1.921 177.312 176.117 -1.209 0.000 1.163 382 I CA 1.376 62.190 61.300 -0.810 0.000 1.457 382 I CB -0.155 37.051 38.000 -1.322 0.000 1.092 382 I HN 0.439 nan 8.210 nan 0.000 0.434 383 W N -0.233 120.688 121.300 -0.632 0.000 2.340 383 W HA 0.314 4.974 4.660 0.000 0.000 0.250 383 W C 1.152 177.070 176.519 -1.002 0.000 0.952 383 W CA 0.458 57.258 57.345 -0.909 0.000 1.219 383 W CB -0.026 28.951 29.460 -0.804 0.000 0.921 383 W HN 0.141 nan 8.180 nan 0.000 0.603 384 G N 2.986 111.404 108.800 -0.637 0.000 2.314 384 G HA2 -0.291 3.669 3.960 0.000 0.000 0.292 384 G HA3 -0.291 3.669 3.960 0.000 0.000 0.292 384 G C -0.172 174.479 174.900 -0.415 0.000 1.059 384 G CA 0.843 45.685 45.100 -0.429 0.000 0.982 384 G HN 0.164 nan 8.290 nan 0.000 0.505 385 K N -0.509 119.646 120.400 -0.408 0.000 2.562 385 K HA 0.543 4.863 4.320 0.000 0.000 0.267 385 K C -0.057 176.384 176.600 -0.266 0.000 0.938 385 K CA -0.268 55.867 56.287 -0.252 0.000 0.840 385 K CB 1.576 33.994 32.500 -0.136 0.000 1.390 385 K HN 0.338 nan 8.250 nan 0.000 0.428 386 T N 0.561 115.013 114.554 -0.170 0.000 2.767 386 T HA 0.502 4.852 4.350 0.000 0.000 0.288 386 T C -2.451 172.107 174.700 -0.237 0.000 0.963 386 T CA -1.773 60.208 62.100 -0.199 0.000 1.019 386 T CB 1.073 69.880 68.868 -0.102 0.000 0.923 386 T HN 0.149 nan 8.240 nan 0.000 0.468 387 P HA 0.328 nan 4.420 nan 0.000 0.276 387 P C -0.639 176.382 177.300 -0.464 0.000 1.244 387 P CA -0.819 61.974 63.100 -0.510 0.000 0.801 387 P CB 0.561 31.779 31.700 -0.803 0.000 1.006 388 K N 2.288 122.461 120.400 -0.379 0.000 2.267 388 K HA 0.281 4.601 4.320 0.000 0.000 0.282 388 K C -0.997 175.454 176.600 -0.248 0.000 1.078 388 K CA -0.335 55.812 56.287 -0.234 0.000 0.903 388 K CB -0.222 32.175 32.500 -0.172 0.000 1.111 388 K HN 0.216 nan 8.250 nan 0.000 0.475 389 F N 3.813 123.683 119.950 -0.134 0.000 2.438 389 F HA 0.187 4.714 4.527 0.000 0.000 0.356 389 F C 0.747 176.432 175.800 -0.191 0.000 1.099 389 F CA -0.295 57.616 58.000 -0.147 0.000 1.185 389 F CB 0.961 39.891 39.000 -0.116 0.000 1.115 389 F HN 0.207 nan 8.300 nan 0.000 0.526 390 K N 6.378 126.799 120.400 0.035 0.000 2.231 390 K HA 0.301 4.621 4.320 0.000 0.000 0.275 390 K C -0.652 175.921 176.600 -0.045 0.000 1.105 390 K CA -0.089 56.178 56.287 -0.034 0.000 0.931 390 K CB 0.594 33.095 32.500 0.001 0.000 1.296 390 K HN 0.597 nan 8.250 nan 0.000 0.446 391 L N 5.490 126.599 121.223 -0.189 0.000 2.276 391 L HA 0.227 4.567 4.340 0.000 0.000 0.286 391 L C -1.772 175.067 176.870 -0.051 0.000 1.061 391 L CA -1.866 52.837 54.840 -0.228 0.000 0.807 391 L CB 1.054 42.747 42.059 -0.609 0.000 1.177 391 L HN 0.207 nan 8.230 nan 0.000 0.429 392 P HA 0.295 nan 4.420 nan 0.000 0.247 392 P C -0.575 176.791 177.300 0.110 0.000 1.756 392 P CA 0.263 63.415 63.100 0.087 0.000 1.117 392 P CB 0.808 32.581 31.700 0.123 0.000 1.869 393 I N -0.228 120.408 120.570 0.109 0.000 3.105 393 I HA 0.193 4.364 4.170 0.000 0.000 0.309 393 I C -1.401 174.754 176.117 0.064 0.000 1.438 393 I CA -1.077 60.290 61.300 0.111 0.000 0.938 393 I CB 2.655 40.743 38.000 0.147 0.000 1.328 393 I HN -0.042 nan 8.210 nan 0.000 0.522 394 Q N 3.693 123.496 119.800 0.005 0.000 2.288 394 Q HA 0.150 4.490 4.340 0.000 0.000 0.258 394 Q C 0.817 176.613 176.000 -0.340 0.000 0.957 394 Q CA -0.025 55.714 55.803 -0.108 0.000 0.919 394 Q CB 1.502 30.210 28.738 -0.051 0.000 1.185 394 Q HN 0.586 nan 8.270 nan 0.000 0.408 395 K N 3.513 123.501 120.400 -0.685 0.000 2.049 395 K HA -0.332 3.989 4.320 0.000 0.000 0.219 395 K C 0.922 177.123 176.600 -0.665 0.000 1.056 395 K CA 2.569 58.074 56.287 -1.303 0.000 0.946 395 K CB 0.150 32.165 32.500 -0.809 0.000 0.723 395 K HN 0.657 nan 8.250 nan 0.000 0.453 396 E N 0.049 120.049 120.200 -0.333 0.000 2.031 396 E HA -0.125 4.225 4.350 0.000 0.000 0.193 396 E C 2.111 178.662 176.600 -0.081 0.000 0.994 396 E CA 1.929 58.213 56.400 -0.193 0.000 0.800 396 E CB -0.715 28.928 29.700 -0.096 0.000 0.752 396 E HN 0.367 nan 8.360 nan 0.000 0.447 397 T N 0.847 115.401 114.554 0.000 0.000 2.620 397 T HA -0.256 4.094 4.350 0.000 0.000 0.267 397 T C 1.289 176.154 174.700 0.275 0.000 1.044 397 T CA 1.660 63.858 62.100 0.162 0.000 1.161 397 T CB -0.516 68.424 68.868 0.120 0.000 0.862 397 T HN 0.403 nan 8.240 nan 0.000 0.438 398 W N 1.916 123.199 121.300 -0.028 0.000 2.354 398 W HA -0.118 4.542 4.660 0.000 0.000 0.315 398 W C 1.729 178.332 176.519 0.141 0.000 1.206 398 W CA 1.360 58.720 57.345 0.024 0.000 1.290 398 W CB -0.283 29.124 29.460 -0.087 0.000 1.152 398 W HN 0.416 nan 8.180 nan 0.000 0.489 399 E N -0.394 119.847 120.200 0.069 0.000 2.501 399 E HA -0.138 4.212 4.350 0.000 0.000 0.203 399 E C 1.572 178.073 176.600 -0.165 0.000 1.072 399 E CA 1.153 57.493 56.400 -0.100 0.000 0.885 399 E CB -0.037 29.268 29.700 -0.659 0.000 0.813 399 E HN 0.158 nan 8.360 nan 0.000 0.556 400 T N -1.416 113.066 114.554 -0.119 0.000 2.999 400 T HA 0.041 4.391 4.350 0.000 0.000 0.247 400 T C 0.620 175.010 174.700 -0.517 0.000 1.012 400 T CA 0.198 62.113 62.100 -0.310 0.000 1.048 400 T CB 0.113 68.830 68.868 -0.253 0.000 1.020 400 T HN 0.308 nan 8.240 nan 0.000 0.478 401 W N 0.499 121.648 121.300 -0.252 0.000 2.741 401 W HA 0.334 4.994 4.660 0.000 0.000 0.317 401 W C 1.822 178.127 176.519 -0.357 0.000 1.029 401 W CA -1.363 55.835 57.345 -0.245 0.000 1.511 401 W CB -0.134 29.287 29.460 -0.064 0.000 1.025 401 W HN 0.276 nan 8.180 nan 0.000 0.554 402 W N -0.147 120.821 121.300 -0.554 0.000 2.338 402 W HA -0.166 4.494 4.660 0.000 0.000 0.304 402 W C 1.378 177.723 176.519 -0.289 0.000 1.212 402 W CA 1.783 58.629 57.345 -0.831 0.000 1.264 402 W CB -1.887 26.455 29.460 -1.864 0.000 1.142 402 W HN -0.162 nan 8.180 nan 0.000 0.512 403 T N 1.093 114.853 114.554 -1.323 0.000 3.155 403 T HA -0.149 4.201 4.350 0.000 0.000 0.264 403 T C 1.365 175.851 174.700 -0.357 0.000 1.160 403 T CA 1.744 63.209 62.100 -1.057 0.000 1.075 403 T CB -0.323 67.771 68.868 -1.290 0.000 0.921 403 T HN 0.139 nan 8.240 nan 0.000 0.533 404 E N -0.507 119.545 120.200 -0.248 0.000 2.276 404 E HA 0.153 4.503 4.350 0.000 0.000 0.193 404 E C 0.273 176.625 176.600 -0.413 0.000 0.983 404 E CA 0.684 56.902 56.400 -0.304 0.000 0.861 404 E CB 0.173 29.678 29.700 -0.324 0.000 0.817 404 E HN 0.719 nan 8.360 nan 0.000 0.485 405 Y N -1.735 118.609 120.300 0.074 0.000 2.675 405 Y HA 0.227 4.777 4.550 0.000 0.000 0.248 405 Y C -0.221 175.745 175.900 0.109 0.000 1.161 405 Y CA -0.799 57.344 58.100 0.071 0.000 1.203 405 Y CB 0.247 38.739 38.460 0.053 0.000 1.262 405 Y HN 0.028 nan 8.280 nan 0.000 0.544 406 W N 3.796 125.140 121.300 0.074 0.000 2.529 406 W HA 0.166 4.826 4.660 0.000 0.000 0.319 406 W C -0.156 176.380 176.519 0.027 0.000 1.362 406 W CA 0.509 57.906 57.345 0.087 0.000 1.348 406 W CB 0.611 30.155 29.460 0.139 0.000 1.403 406 W HN 0.206 nan 8.180 nan 0.000 0.519 407 Q N 4.272 123.803 119.800 -0.448 0.000 2.211 407 Q HA 0.321 4.661 4.340 0.000 0.000 0.301 407 Q C -0.246 175.451 176.000 -0.505 0.000 0.884 407 Q CA -0.184 55.437 55.803 -0.304 0.000 1.115 407 Q CB 0.842 29.499 28.738 -0.135 0.000 1.217 407 Q HN 0.378 nan 8.270 nan 0.000 0.451 408 A N -0.518 121.819 122.820 -0.805 0.000 2.469 408 A HA 0.473 4.793 4.320 0.000 0.000 0.299 408 A C 0.764 178.119 177.584 -0.382 0.000 1.098 408 A CA -0.486 50.999 52.037 -0.919 0.000 0.737 408 A CB 1.100 18.958 19.000 -1.903 0.000 1.312 408 A HN 0.251 nan 8.150 nan 0.000 0.414 409 T N -1.869 112.417 114.554 -0.448 0.000 3.067 409 T HA 0.112 4.462 4.350 0.000 0.000 0.257 409 T C 0.441 175.238 174.700 0.162 0.000 1.105 409 T CA 0.392 62.460 62.100 -0.053 0.000 1.104 409 T CB -0.360 68.498 68.868 -0.017 0.000 0.925 409 T HN 0.717 nan 8.240 nan 0.000 0.498 410 W N 0.367 121.901 121.300 0.389 0.000 2.647 410 W HA 0.755 5.415 4.660 0.000 0.000 0.353 410 W C -1.336 175.486 176.519 0.506 0.000 1.080 410 W CA -1.876 55.692 57.345 0.372 0.000 1.208 410 W CB 0.844 30.483 29.460 0.298 0.000 1.396 410 W HN -0.127 nan 8.180 nan 0.000 0.573 411 I N 3.863 124.836 120.570 0.672 0.000 2.476 411 I HA 0.188 4.358 4.170 0.000 0.000 0.281 411 I C -2.039 174.124 176.117 0.076 0.000 1.040 411 I CA -2.260 59.220 61.300 0.299 0.000 1.094 411 I CB 1.929 39.848 38.000 -0.135 0.000 1.219 411 I HN -0.042 nan 8.210 nan 0.000 0.450 412 P HA 0.116 nan 4.420 nan 0.000 0.274 412 P C -0.754 176.356 177.300 -0.316 0.000 1.237 412 P CA -0.318 62.798 63.100 0.027 0.000 0.793 412 P CB 0.732 32.623 31.700 0.319 0.000 0.977 413 E N 1.349 121.400 120.200 -0.249 0.000 2.360 413 E HA 0.148 4.498 4.350 0.000 0.000 0.269 413 E C -0.358 176.094 176.600 -0.246 0.000 1.022 413 E CA 0.331 56.512 56.400 -0.366 0.000 0.887 413 E CB 0.210 29.793 29.700 -0.196 0.000 0.990 413 E HN 0.463 nan 8.360 nan 0.000 0.426 414 W N 0.939 122.140 121.300 -0.165 0.000 2.962 414 W HA 0.672 5.333 4.660 0.000 0.000 0.341 414 W C -0.442 175.765 176.519 -0.520 0.000 1.155 414 W CA -1.212 55.925 57.345 -0.348 0.000 1.165 414 W CB 0.644 29.776 29.460 -0.547 0.000 1.435 414 W HN 0.275 nan 8.180 nan 0.000 0.546 415 E N 0.324 120.322 120.200 -0.337 0.000 2.410 415 E HA 0.621 4.971 4.350 0.000 0.000 0.269 415 E C -1.829 174.326 176.600 -0.742 0.000 0.937 415 E CA -1.173 54.967 56.400 -0.434 0.000 0.793 415 E CB 2.583 32.204 29.700 -0.132 0.000 1.314 415 E HN 0.336 nan 8.360 nan 0.000 0.447 416 F N 0.589 120.523 119.950 -0.027 0.000 2.460 416 F HA 0.292 4.819 4.527 0.000 0.000 0.341 416 F C -0.127 175.656 175.800 -0.028 0.000 1.130 416 F CA -0.984 56.972 58.000 -0.073 0.000 0.962 416 F CB 1.337 40.285 39.000 -0.086 0.000 1.171 416 F HN 0.050 nan 8.300 nan 0.000 0.436 417 V N 4.331 124.314 119.914 0.116 0.000 2.439 417 V HA 0.038 4.158 4.120 0.000 0.000 0.271 417 V C 0.669 176.814 176.094 0.084 0.000 1.040 417 V CA -0.354 61.995 62.300 0.081 0.000 1.002 417 V CB 0.287 32.142 31.823 0.053 0.000 1.000 417 V HN 0.862 nan 8.190 nan 0.000 0.477 418 N N 2.736 121.479 118.700 0.073 0.000 2.238 418 N HA 0.019 4.760 4.740 0.000 0.000 0.222 418 N C 0.201 175.731 175.510 0.033 0.000 1.133 418 N CA -0.250 52.831 53.050 0.053 0.000 0.854 418 N CB 0.754 39.272 38.487 0.052 0.000 1.041 418 N HN 0.653 nan 8.380 nan 0.000 0.510 419 T N -0.872 113.699 114.554 0.029 0.000 2.824 419 T HA 0.458 4.809 4.350 0.000 0.000 0.282 419 T C -3.015 171.685 174.700 -0.000 0.000 0.993 419 T CA -1.656 60.452 62.100 0.013 0.000 0.967 419 T CB 2.310 71.186 68.868 0.013 0.000 0.960 419 T HN -0.060 nan 8.240 nan 0.000 0.441 420 P HA 0.384 nan 4.420 nan 0.000 0.281 420 P C -2.713 174.556 177.300 -0.051 0.000 1.286 420 P CA -1.119 61.963 63.100 -0.029 0.000 0.772 420 P CB -0.191 31.491 31.700 -0.031 0.000 0.862 421 P HA 0.235 nan 4.420 nan 0.000 0.297 421 P C 0.994 178.218 177.300 -0.128 0.000 1.331 421 P CA -0.457 62.584 63.100 -0.097 0.000 0.803 421 P CB 0.871 32.528 31.700 -0.072 0.000 0.929 422 L N 2.950 124.064 121.223 -0.181 0.000 2.633 422 L HA -0.030 4.310 4.340 0.000 0.000 0.235 422 L C 1.597 178.334 176.870 -0.221 0.000 1.163 422 L CA 1.137 55.866 54.840 -0.185 0.000 0.859 422 L CB -1.516 40.418 42.059 -0.209 0.000 0.973 422 L HN 0.292 nan 8.230 nan 0.000 0.451 423 V N -0.621 119.148 119.914 -0.241 0.000 3.444 423 V HA -0.061 4.059 4.120 0.000 0.000 0.271 423 V C 1.442 177.485 176.094 -0.086 0.000 1.188 423 V CA 0.581 62.756 62.300 -0.207 0.000 1.168 423 V CB -1.176 30.556 31.823 -0.152 0.000 0.810 423 V HN 0.764 nan 8.190 nan 0.000 0.500 424 K N 2.116 122.468 120.400 -0.080 0.000 2.250 424 K HA 0.430 4.750 4.320 0.000 0.000 0.285 424 K C -0.455 176.132 176.600 -0.023 0.000 1.097 424 K CA -0.193 56.063 56.287 -0.052 0.000 0.913 424 K CB 0.130 32.590 32.500 -0.065 0.000 1.179 424 K HN 0.398 nan 8.250 nan 0.000 0.462 425 L N 2.057 123.285 121.223 0.008 0.000 2.464 425 L HA 0.412 4.752 4.340 0.000 0.000 0.264 425 L C 1.603 178.541 176.870 0.113 0.000 1.062 425 L CA -1.292 53.588 54.840 0.068 0.000 0.935 425 L CB -0.057 42.055 42.059 0.088 0.000 1.603 425 L HN 0.642 nan 8.230 nan 0.000 0.528 426 W N 0.199 121.485 121.300 -0.023 0.000 2.363 426 W HA -0.126 4.534 4.660 0.000 0.000 0.296 426 W C -0.420 176.089 176.519 -0.016 0.000 1.212 426 W CA 1.930 59.262 57.345 -0.022 0.000 1.260 426 W CB 0.075 29.524 29.460 -0.017 0.000 1.131 426 W HN 0.417 nan 8.180 nan 0.000 0.530 427 Y N 0.940 121.304 120.300 0.107 0.000 2.400 427 Y HA 0.572 5.122 4.550 0.000 0.000 0.335 427 Y C -0.050 175.874 175.900 0.040 0.000 1.066 427 Y CA -0.411 57.688 58.100 -0.003 0.000 1.285 427 Y CB -0.628 37.874 38.460 0.069 0.000 1.103 427 Y HN 0.144 nan 8.280 nan 0.000 0.490 428 Q N 1.793 121.597 119.800 0.007 0.000 2.205 428 Q HA 0.925 5.265 4.340 0.000 0.000 0.249 428 Q C -0.608 175.408 176.000 0.027 0.000 0.948 428 Q CA -0.108 55.712 55.803 0.028 0.000 0.895 428 Q CB 2.288 31.034 28.738 0.013 0.000 1.249 428 Q HN 1.096 nan 8.270 nan 0.000 0.458 429 L N -1.143 120.110 121.223 0.051 0.000 3.060 429 L HA 0.790 5.131 4.340 0.000 0.000 0.235 429 L C -0.329 176.588 176.870 0.078 0.000 1.868 429 L CA -0.839 54.027 54.840 0.043 0.000 1.901 429 L CB 1.756 43.827 42.059 0.020 0.000 2.022 429 L HN 0.786 nan 8.230 nan 0.000 0.554 430 E N 0.000 120.236 120.200 0.060 0.000 2.725 430 E HA 0.000 4.350 4.350 0.000 0.000 0.291 430 E CA 0.000 56.411 56.400 0.019 0.000 0.976 430 E CB 0.000 29.703 29.700 0.005 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440