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 3irx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLXXXXXX XXXXXXFLWM 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 PLVKLWYQ 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 0.000 177.328 177.300 0.047 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 I N 0.454 121.068 120.570 0.073 0.000 2.304 2 I HA 0.635 4.807 4.170 0.002 0.000 0.291 2 I C -0.881 175.305 176.117 0.115 0.000 1.018 2 I CA -0.038 61.324 61.300 0.103 0.000 1.260 2 I CB 0.870 38.957 38.000 0.144 0.000 1.390 2 I HN 0.081 nan 8.210 nan 0.000 0.475 3 S N 7.546 123.311 115.700 0.109 0.000 2.481 3 S HA 0.437 4.908 4.470 0.002 0.000 0.262 3 S C -2.662 172.000 174.600 0.103 0.000 1.061 3 S CA -0.813 57.456 58.200 0.114 0.000 1.039 3 S CB 0.893 64.150 63.200 0.095 0.000 1.170 3 S HN 0.534 nan 8.310 nan 0.000 0.437 4 P HA 0.150 nan 4.420 nan 0.000 0.264 4 P C 1.051 178.404 177.300 0.088 0.000 1.193 4 P CA -0.478 62.682 63.100 0.101 0.000 0.763 4 P CB 0.381 32.153 31.700 0.120 0.000 0.810 5 I N 2.041 122.653 120.570 0.070 0.000 2.614 5 I HA -0.092 4.079 4.170 0.002 0.000 0.258 5 I C 0.597 176.754 176.117 0.065 0.000 1.189 5 I CA 1.635 62.971 61.300 0.061 0.000 1.462 5 I CB -0.035 37.994 38.000 0.049 0.000 1.092 5 I HN 0.463 nan 8.210 nan 0.000 0.442 6 E N 0.002 120.244 120.200 0.071 0.000 2.396 6 E HA 0.374 4.725 4.350 0.002 0.000 0.251 6 E C -0.315 176.340 176.600 0.092 0.000 0.949 6 E CA -0.623 55.821 56.400 0.074 0.000 0.834 6 E CB 1.481 31.220 29.700 0.065 0.000 1.309 6 E HN 0.165 nan 8.360 nan 0.000 0.405 7 T N -2.640 111.971 114.554 0.095 0.000 2.900 7 T HA 0.461 4.813 4.350 0.002 0.000 0.295 7 T C -0.591 174.177 174.700 0.113 0.000 1.044 7 T CA -0.829 61.340 62.100 0.115 0.000 0.995 7 T CB 1.137 70.077 68.868 0.121 0.000 1.072 7 T HN 0.137 nan 8.240 nan 0.000 0.473 8 V N 3.651 123.646 119.914 0.135 0.000 2.461 8 V HA 0.348 4.469 4.120 0.002 0.000 0.275 8 V C -2.108 174.070 176.094 0.140 0.000 1.047 8 V CA -1.686 60.697 62.300 0.138 0.000 0.955 8 V CB 0.596 32.522 31.823 0.171 0.000 0.988 8 V HN 0.812 nan 8.190 nan 0.000 0.471 9 P HA 0.151 nan 4.420 nan 0.000 0.262 9 P C -0.834 176.493 177.300 0.044 0.000 1.199 9 P CA 0.373 63.516 63.100 0.071 0.000 0.763 9 P CB 0.410 32.137 31.700 0.044 0.000 0.790 10 V N 4.989 124.919 119.914 0.027 0.000 2.841 10 V HA 0.543 4.664 4.120 0.002 0.000 0.310 10 V C -0.124 175.909 176.094 -0.103 0.000 1.090 10 V CA -0.645 61.599 62.300 -0.094 0.000 0.930 10 V CB 2.497 34.251 31.823 -0.115 0.000 1.014 10 V HN 0.386 nan 8.190 nan 0.000 0.425 11 K N 2.721 123.039 120.400 -0.136 0.000 2.495 11 K HA 0.675 4.997 4.320 0.002 0.000 0.268 11 K C -0.881 175.757 176.600 0.063 0.000 1.008 11 K CA -0.783 55.540 56.287 0.060 0.000 0.882 11 K CB 2.482 35.003 32.500 0.035 0.000 1.443 11 K HN 0.429 nan 8.250 nan 0.000 0.447 12 L N 0.899 122.205 121.223 0.138 0.000 2.490 12 L HA 0.305 4.647 4.340 0.002 0.000 0.245 12 L C 0.857 177.719 176.870 -0.012 0.000 1.185 12 L CA -0.527 54.343 54.840 0.049 0.000 0.813 12 L CB 0.309 42.297 42.059 -0.118 0.000 1.233 12 L HN 0.456 nan 8.230 nan 0.000 0.489 13 K N 1.108 121.493 120.400 -0.024 0.000 2.382 13 K HA 0.135 4.456 4.320 0.002 0.000 0.275 13 K C -2.240 174.335 176.600 -0.042 0.000 1.009 13 K CA -1.344 54.918 56.287 -0.041 0.000 0.970 13 K CB 0.642 33.125 32.500 -0.029 0.000 0.934 13 K HN 0.153 nan 8.250 nan 0.000 0.479 14 P HA -0.102 nan 4.420 nan 0.000 0.252 14 P C -0.357 176.925 177.300 -0.029 0.000 1.147 14 P CA 1.214 64.287 63.100 -0.044 0.000 0.779 14 P CB 0.094 31.758 31.700 -0.061 0.000 0.733 15 G N 2.736 111.526 108.800 -0.016 0.000 2.333 15 G HA2 -0.259 3.703 3.960 0.002 0.000 0.296 15 G HA3 -0.259 3.703 3.960 0.002 0.000 0.296 15 G C -0.275 174.621 174.900 -0.007 0.000 1.059 15 G CA -0.007 45.089 45.100 -0.006 0.000 1.050 15 G HN 0.564 nan 8.290 nan 0.000 0.508 16 M N -0.390 119.202 119.600 -0.013 0.000 2.501 16 M HA 0.547 5.028 4.480 0.002 0.000 0.293 16 M C -1.279 174.998 176.300 -0.038 0.000 1.192 16 M CA -0.933 54.354 55.300 -0.022 0.000 0.886 16 M CB 1.877 34.458 32.600 -0.033 0.000 1.710 16 M HN 0.159 nan 8.290 nan 0.000 0.457 17 D N 1.302 121.685 120.400 -0.029 0.000 2.268 17 D HA 0.617 5.259 4.640 0.002 0.000 0.249 17 D C 0.048 176.261 176.300 -0.146 0.000 1.008 17 D CA 0.163 54.145 54.000 -0.030 0.000 0.939 17 D CB 1.771 42.617 40.800 0.077 0.000 1.170 17 D HN 0.733 nan 8.370 nan 0.000 0.468 18 G N 1.125 109.743 108.800 -0.303 0.000 2.690 18 G HA2 0.270 4.232 3.960 0.002 0.000 0.239 18 G HA3 0.270 4.232 3.960 0.002 0.000 0.239 18 G C -2.145 172.657 174.900 -0.163 0.000 1.233 18 G CA -0.783 43.978 45.100 -0.565 0.000 0.847 18 G HN 0.477 nan 8.290 nan 0.000 0.588 19 P HA 0.266 nan 4.420 nan 0.000 0.274 19 P C -0.858 176.567 177.300 0.208 0.000 1.231 19 P CA -0.171 62.976 63.100 0.079 0.000 0.790 19 P CB 1.201 32.954 31.700 0.088 0.000 0.951 20 K N 1.094 121.596 120.400 0.171 0.000 3.350 20 K HA 0.256 4.578 4.320 0.002 0.000 0.167 20 K C -0.808 175.861 176.600 0.114 0.000 1.058 20 K CA -0.369 56.018 56.287 0.166 0.000 0.783 20 K CB 0.997 33.593 32.500 0.160 0.000 0.872 20 K HN 0.187 nan 8.250 nan 0.000 0.561 21 V N 1.536 121.516 119.914 0.110 0.000 2.546 21 V HA 0.173 4.294 4.120 0.002 0.000 0.284 21 V C 0.579 176.717 176.094 0.073 0.000 1.050 21 V CA -0.570 61.789 62.300 0.098 0.000 0.981 21 V CB 1.191 33.077 31.823 0.105 0.000 0.990 21 V HN 0.328 nan 8.190 nan 0.000 0.474 22 K N 2.980 123.429 120.400 0.083 0.000 2.326 22 K HA 0.189 4.511 4.320 0.002 0.000 0.275 22 K C -0.056 176.557 176.600 0.021 0.000 1.018 22 K CA -0.445 55.878 56.287 0.061 0.000 0.962 22 K CB 0.725 33.276 32.500 0.085 0.000 0.953 22 K HN 0.726 nan 8.250 nan 0.000 0.475 23 Q N 4.155 123.923 119.800 -0.053 0.000 2.267 23 Q HA 0.178 4.519 4.340 0.002 0.000 0.255 23 Q C -1.443 174.495 176.000 -0.104 0.000 0.923 23 Q CA -0.368 55.304 55.803 -0.218 0.000 0.925 23 Q CB 0.444 29.075 28.738 -0.178 0.000 1.195 23 Q HN 0.456 nan 8.270 nan 0.000 0.417 24 W N 3.077 124.402 121.300 0.041 0.000 2.332 24 W HA 0.726 5.388 4.660 0.003 0.000 0.351 24 W C -2.410 174.101 176.519 -0.013 0.000 1.195 24 W CA -2.756 54.593 57.345 0.007 0.000 1.334 24 W CB -0.873 28.586 29.460 -0.002 0.000 1.206 24 W HN 0.529 nan 8.180 nan 0.000 0.637 25 P HA 0.181 nan 4.420 nan 0.000 0.271 25 P C -0.662 176.734 177.300 0.160 0.000 1.216 25 P CA 0.096 63.275 63.100 0.131 0.000 0.776 25 P CB 0.585 32.326 31.700 0.068 0.000 0.881 26 L N 1.275 122.541 121.223 0.071 0.000 2.341 26 L HA 0.523 4.864 4.340 0.002 0.000 0.267 26 L C 0.826 177.693 176.870 -0.004 0.000 1.009 26 L CA -0.977 53.890 54.840 0.046 0.000 0.819 26 L CB 2.005 44.078 42.059 0.024 0.000 1.323 26 L HN 0.334 nan 8.230 nan 0.000 0.425 27 T N -3.280 111.261 114.554 -0.022 0.000 2.898 27 T HA 0.029 4.381 4.350 0.002 0.000 0.301 27 T C 0.881 175.547 174.700 -0.056 0.000 1.049 27 T CA -0.385 61.698 62.100 -0.028 0.000 1.095 27 T CB 1.274 70.134 68.868 -0.014 0.000 0.976 27 T HN 0.820 nan 8.240 nan 0.000 0.539 28 E N 0.695 120.869 120.200 -0.042 0.000 2.209 28 E HA -0.241 4.111 4.350 0.002 0.000 0.196 28 E C 1.861 178.407 176.600 -0.090 0.000 0.993 28 E CA 1.604 57.972 56.400 -0.054 0.000 0.819 28 E CB -0.030 29.652 29.700 -0.029 0.000 0.745 28 E HN 0.935 nan 8.360 nan 0.000 0.477 29 E N 0.410 120.549 120.200 -0.102 0.000 2.112 29 E HA -0.145 4.207 4.350 0.002 0.000 0.190 29 E C 1.873 178.235 176.600 -0.397 0.000 0.979 29 E CA 0.583 56.887 56.400 -0.159 0.000 0.814 29 E CB -0.099 29.573 29.700 -0.047 0.000 0.762 29 E HN 0.114 nan 8.360 nan 0.000 0.460 30 K N 0.376 120.532 120.400 -0.406 0.000 2.148 30 K HA -0.044 4.278 4.320 0.002 0.000 0.204 30 K C 2.087 178.478 176.600 -0.349 0.000 1.050 30 K CA 0.839 56.800 56.287 -0.545 0.000 0.942 30 K CB 0.009 32.327 32.500 -0.303 0.000 0.724 30 K HN 0.185 nan 8.250 nan 0.000 0.446 31 I N 1.914 122.357 120.570 -0.210 0.000 2.252 31 I HA -0.231 3.941 4.170 0.002 0.000 0.245 31 I C 1.942 177.974 176.117 -0.142 0.000 1.102 31 I CA 1.552 62.771 61.300 -0.136 0.000 1.385 31 I CB -0.738 37.212 38.000 -0.082 0.000 1.064 31 I HN 0.143 nan 8.210 nan 0.000 0.414 32 K N 0.705 121.007 120.400 -0.163 0.000 2.148 32 K HA -0.066 4.255 4.320 0.002 0.000 0.204 32 K C 2.165 178.669 176.600 -0.160 0.000 1.050 32 K CA 1.351 57.560 56.287 -0.130 0.000 0.942 32 K CB -0.104 32.334 32.500 -0.102 0.000 0.724 32 K HN 0.272 nan 8.250 nan 0.000 0.446 33 A N 1.150 123.787 122.820 -0.305 0.000 1.929 33 A HA -0.070 4.251 4.320 0.002 0.000 0.216 33 A C 2.043 179.526 177.584 -0.168 0.000 1.176 33 A CA 1.023 52.871 52.037 -0.316 0.000 0.628 33 A CB -0.408 18.084 19.000 -0.847 0.000 0.816 33 A HN 0.138 nan 8.150 nan 0.000 0.444 34 L N -0.840 120.279 121.223 -0.174 0.000 2.156 34 L HA -0.098 4.244 4.340 0.002 0.000 0.208 34 L C 2.457 179.295 176.870 -0.054 0.000 1.095 34 L CA 0.591 55.373 54.840 -0.096 0.000 0.770 34 L CB -0.307 41.701 42.059 -0.084 0.000 0.914 34 L HN 0.230 nan 8.230 nan 0.000 0.439 35 V N -0.121 119.765 119.914 -0.047 0.000 2.358 35 V HA -0.269 3.852 4.120 0.002 0.000 0.246 35 V C 2.334 178.420 176.094 -0.013 0.000 1.047 35 V CA 1.752 64.047 62.300 -0.009 0.000 1.035 35 V CB -0.268 31.549 31.823 -0.010 0.000 0.658 35 V HN 0.448 nan 8.190 nan 0.000 0.452 36 E N -0.318 119.868 120.200 -0.024 0.000 2.047 36 E HA -0.175 4.176 4.350 0.002 0.000 0.191 36 E C 2.249 178.843 176.600 -0.010 0.000 0.987 36 E CA 1.301 57.696 56.400 -0.008 0.000 0.799 36 E CB -0.095 29.609 29.700 0.006 0.000 0.752 36 E HN 0.405 nan 8.360 nan 0.000 0.449 37 I N 0.926 121.489 120.570 -0.013 0.000 2.127 37 I HA -0.296 3.876 4.170 0.002 0.000 0.241 37 I C 2.432 178.503 176.117 -0.077 0.000 1.075 37 I CA 1.120 62.410 61.300 -0.016 0.000 1.334 37 I CB -1.284 36.717 38.000 0.000 0.000 1.040 37 I HN 0.275 nan 8.210 nan 0.000 0.405 38 C N 0.482 119.710 119.300 -0.121 0.000 2.432 38 C HA -0.096 4.366 4.460 0.002 0.000 0.280 38 C C 2.943 177.836 174.990 -0.162 0.000 1.353 38 C CA 1.001 59.869 59.018 -0.251 0.000 1.766 38 C CB -1.155 26.353 27.740 -0.386 0.000 1.924 38 C HN 0.533 nan 8.230 nan 0.000 0.509 39 T N 0.949 115.472 114.554 -0.051 0.000 2.788 39 T HA -0.116 4.236 4.350 0.002 0.000 0.268 39 T C 1.704 176.389 174.700 -0.025 0.000 1.044 39 T CA 1.336 63.434 62.100 -0.003 0.000 1.139 39 T CB -0.182 68.690 68.868 0.008 0.000 0.867 39 T HN 0.582 nan 8.240 nan 0.000 0.454 40 E N 0.912 121.086 120.200 -0.043 0.000 2.170 40 E HA 0.159 4.510 4.350 0.002 0.000 0.191 40 E C 2.073 178.629 176.600 -0.073 0.000 0.981 40 E CA 0.483 56.858 56.400 -0.042 0.000 0.830 40 E CB -0.367 29.317 29.700 -0.027 0.000 0.775 40 E HN 0.510 nan 8.360 nan 0.000 0.470 41 M N 0.564 120.089 119.600 -0.125 0.000 2.296 41 M HA -0.106 4.375 4.480 0.002 0.000 0.265 41 M C 2.200 178.407 176.300 -0.154 0.000 1.064 41 M CA 1.097 56.286 55.300 -0.185 0.000 1.109 41 M CB -0.095 32.332 32.600 -0.287 0.000 1.396 41 M HN 0.080 nan 8.290 nan 0.000 0.430 42 E N 0.822 120.956 120.200 -0.111 0.000 2.047 42 E HA -0.184 4.167 4.350 0.002 0.000 0.191 42 E C 1.802 178.388 176.600 -0.023 0.000 0.987 42 E CA 1.179 57.558 56.400 -0.035 0.000 0.799 42 E CB 0.211 29.947 29.700 0.060 0.000 0.752 42 E HN 0.412 nan 8.360 nan 0.000 0.449 43 K N 0.371 120.757 120.400 -0.023 0.000 2.097 43 K HA -0.135 4.187 4.320 0.002 0.000 0.206 43 K C 1.699 178.288 176.600 -0.018 0.000 1.049 43 K CA 1.366 57.644 56.287 -0.015 0.000 0.933 43 K CB -0.005 32.487 32.500 -0.012 0.000 0.717 43 K HN 0.171 nan 8.250 nan 0.000 0.442 44 E N -0.117 120.063 120.200 -0.034 0.000 2.512 44 E HA 0.003 4.354 4.350 0.002 0.000 0.195 44 E C 0.778 177.361 176.600 -0.028 0.000 1.083 44 E CA 0.243 56.626 56.400 -0.029 0.000 0.873 44 E CB 0.131 29.804 29.700 -0.045 0.000 0.897 44 E HN 0.466 nan 8.360 nan 0.000 0.514 45 G N 2.054 110.836 108.800 -0.030 0.000 2.180 45 G HA2 -0.397 3.565 3.960 0.002 0.000 0.263 45 G HA3 -0.397 3.565 3.960 0.002 0.000 0.263 45 G C 0.887 175.770 174.900 -0.027 0.000 0.989 45 G CA 1.007 46.097 45.100 -0.017 0.000 0.692 45 G HN 0.308 nan 8.290 nan 0.000 0.526 46 K N -0.505 119.844 120.400 -0.086 0.000 2.148 46 K HA 0.177 4.498 4.320 0.002 0.000 0.204 46 K C 1.528 178.054 176.600 -0.123 0.000 1.050 46 K CA 1.458 57.672 56.287 -0.121 0.000 0.942 46 K CB 0.005 32.306 32.500 -0.331 0.000 0.724 46 K HN 0.842 nan 8.250 nan 0.000 0.446 47 I N -4.077 116.393 120.570 -0.166 0.000 3.174 47 I HA 0.434 4.606 4.170 0.002 0.000 0.313 47 I C -1.085 175.023 176.117 -0.016 0.000 1.155 47 I CA -1.012 60.189 61.300 -0.165 0.000 0.977 47 I CB 2.602 40.379 38.000 -0.372 0.000 1.248 47 I HN -0.329 nan 8.210 nan 0.000 0.453 48 S N 0.858 116.593 115.700 0.058 0.000 2.550 48 S HA 0.436 4.908 4.470 0.002 0.000 0.270 48 S C -1.053 173.542 174.600 -0.008 0.000 1.145 48 S CA -1.053 57.182 58.200 0.060 0.000 0.852 48 S CB 2.047 65.246 63.200 -0.001 0.000 1.119 48 S HN 0.536 nan 8.310 nan 0.000 0.465 49 K N 1.659 121.967 120.400 -0.152 0.000 2.219 49 K HA 0.495 4.816 4.320 0.002 0.000 0.258 49 K C -0.116 176.348 176.600 -0.226 0.000 1.008 49 K CA -0.130 55.946 56.287 -0.352 0.000 0.928 49 K CB 0.285 32.563 32.500 -0.370 0.000 0.983 49 K HN 0.661 nan 8.250 nan 0.000 0.484 50 I N -2.844 117.577 120.570 -0.249 0.000 2.969 50 I HA 0.531 4.702 4.170 0.002 0.000 0.307 50 I C 0.069 176.090 176.117 -0.161 0.000 1.149 50 I CA -1.120 60.076 61.300 -0.172 0.000 1.008 50 I CB 2.046 39.954 38.000 -0.153 0.000 1.232 50 I HN 0.565 nan 8.210 nan 0.000 0.435 51 G N 2.012 110.736 108.800 -0.125 0.000 2.543 51 G HA2 0.495 4.457 3.960 0.002 0.000 0.290 51 G HA3 0.495 4.457 3.960 0.002 0.000 0.290 51 G C -1.659 173.174 174.900 -0.112 0.000 1.310 51 G CA -1.189 43.843 45.100 -0.113 0.000 1.025 51 G HN 0.627 nan 8.290 nan 0.000 0.502 52 P HA -0.064 nan 4.420 nan 0.000 0.226 52 P C 1.291 178.527 177.300 -0.107 0.000 1.153 52 P CA 0.883 63.923 63.100 -0.099 0.000 0.777 52 P CB 0.193 31.843 31.700 -0.083 0.000 0.794 53 E N -0.261 119.877 120.200 -0.102 0.000 2.455 53 E HA -0.140 4.211 4.350 0.002 0.000 0.202 53 E C 0.402 176.912 176.600 -0.150 0.000 1.045 53 E CA 0.530 56.864 56.400 -0.110 0.000 0.872 53 E CB -0.974 28.672 29.700 -0.089 0.000 0.792 53 E HN 0.191 nan 8.360 nan 0.000 0.542 54 N N 2.022 120.629 118.700 -0.155 0.000 2.439 54 N HA 0.107 4.848 4.740 0.002 0.000 0.249 54 N C -1.799 173.572 175.510 -0.232 0.000 1.003 54 N CA -1.621 51.312 53.050 -0.195 0.000 0.942 54 N CB 1.604 40.014 38.487 -0.128 0.000 1.115 54 N HN -0.045 nan 8.380 nan 0.000 0.505 55 P HA 0.086 nan 4.420 nan 0.000 0.259 55 P C -0.331 176.817 177.300 -0.253 0.000 1.233 55 P CA 0.138 63.033 63.100 -0.341 0.000 0.827 55 P CB 0.332 31.791 31.700 -0.401 0.000 1.154 56 Y N 1.185 121.486 120.300 0.002 0.000 2.346 56 Y HA 0.330 4.881 4.550 0.002 0.000 0.330 56 Y C 0.938 176.859 175.900 0.036 0.000 1.178 56 Y CA -0.419 57.703 58.100 0.036 0.000 1.331 56 Y CB 0.413 38.908 38.460 0.058 0.000 1.253 56 Y HN -0.070 nan 8.280 nan 0.000 0.529 57 N N 0.369 119.207 118.700 0.231 0.000 2.367 57 N HA 0.415 5.156 4.740 0.002 0.000 0.278 57 N C -1.811 173.788 175.510 0.149 0.000 1.117 57 N CA -0.479 52.664 53.050 0.154 0.000 0.867 57 N CB 1.902 40.440 38.487 0.085 0.000 1.649 57 N HN 0.487 nan 8.380 nan 0.000 0.479 58 T N 2.908 117.549 114.554 0.145 0.000 2.861 58 T HA 0.550 4.902 4.350 0.002 0.000 0.287 58 T C -2.673 172.006 174.700 -0.034 0.000 1.003 58 T CA -0.958 61.193 62.100 0.085 0.000 0.977 58 T CB 1.931 70.889 68.868 0.150 0.000 0.996 58 T HN 0.338 nan 8.240 nan 0.000 0.448 59 P HA 0.332 nan 4.420 nan 0.000 0.271 59 P C -1.057 176.050 177.300 -0.322 0.000 1.238 59 P CA -0.372 62.505 63.100 -0.371 0.000 0.794 59 P CB 0.547 31.949 31.700 -0.497 0.000 0.959 60 V N 1.945 121.648 119.914 -0.352 0.000 3.036 60 V HA 0.720 4.842 4.120 0.002 0.000 0.288 60 V C -1.582 174.495 176.094 -0.029 0.000 1.407 60 V CA -0.453 61.697 62.300 -0.251 0.000 0.983 60 V CB 1.012 32.638 31.823 -0.328 0.000 1.128 60 V HN 0.615 nan 8.190 nan 0.000 0.439 61 F N 3.481 123.344 119.950 -0.144 0.000 3.360 61 F HA 1.036 5.564 4.527 0.003 0.000 0.327 61 F C -0.612 175.166 175.800 -0.037 0.000 1.186 61 F CA -0.643 57.323 58.000 -0.058 0.000 0.903 61 F CB 1.067 40.123 39.000 0.093 0.000 1.533 61 F HN 0.933 nan 8.300 nan 0.000 0.515 62 A N 1.073 124.057 122.820 0.274 0.000 2.398 62 A HA 0.820 5.141 4.320 0.002 0.000 0.301 62 A C -0.831 177.017 177.584 0.439 0.000 1.041 62 A CA -0.511 51.656 52.037 0.216 0.000 0.711 62 A CB 0.997 20.055 19.000 0.097 0.000 1.240 62 A HN 1.162 nan 8.150 nan 0.000 0.420 63 I N -1.543 119.218 120.570 0.318 0.000 3.730 63 I HA 0.820 4.991 4.170 0.002 0.000 0.273 63 I C -0.827 175.333 176.117 0.072 0.000 1.166 63 I CA -1.292 60.137 61.300 0.215 0.000 1.156 63 I CB 1.939 40.003 38.000 0.105 0.000 1.385 63 I HN 0.488 nan 8.210 nan 0.000 0.486 64 K N 0.830 121.174 120.400 -0.094 0.000 2.561 64 K HA 0.405 4.727 4.320 0.002 0.000 0.254 64 K C -1.210 175.286 176.600 -0.173 0.000 0.942 64 K CA -0.792 55.388 56.287 -0.179 0.000 0.818 64 K CB 3.018 35.334 32.500 -0.306 0.000 1.306 64 K HN 0.468 nan 8.250 nan 0.000 0.435 65 K N 1.666 121.954 120.400 -0.187 0.000 2.829 65 K HA 0.069 4.390 4.320 0.002 0.000 0.302 65 K C 1.353 177.862 176.600 -0.152 0.000 1.028 65 K CA -0.071 56.085 56.287 -0.219 0.000 1.054 65 K CB 0.249 32.577 32.500 -0.287 0.000 1.279 65 K HN 0.551 nan 8.250 nan 0.000 0.485 66 K N 0.812 121.112 120.400 -0.166 0.000 1.963 66 K HA -0.185 4.136 4.320 0.002 0.000 0.216 66 K C 1.757 178.313 176.600 -0.073 0.000 1.045 66 K CA 1.631 57.841 56.287 -0.128 0.000 0.954 66 K CB -0.387 32.031 32.500 -0.137 0.000 0.732 66 K HN 0.439 nan 8.250 nan 0.000 0.442 67 D N 1.197 121.549 120.400 -0.079 0.000 2.128 67 D HA -0.083 4.559 4.640 0.002 0.000 0.213 67 D C 0.285 176.647 176.300 0.104 0.000 0.983 67 D CA 0.580 54.591 54.000 0.018 0.000 0.889 67 D CB -0.280 40.528 40.800 0.014 0.000 1.018 67 D HN 0.207 nan 8.370 nan 0.000 0.448 68 S N -0.564 115.264 115.700 0.214 0.000 2.642 68 S HA -0.076 4.396 4.470 0.002 0.000 0.308 68 S C 0.927 175.598 174.600 0.119 0.000 1.255 68 S CA 0.488 58.848 58.200 0.266 0.000 1.057 68 S CB 0.541 63.986 63.200 0.408 0.000 0.785 68 S HN 0.294 nan 8.310 nan 0.000 0.500 69 T N 4.581 119.161 114.554 0.042 0.000 3.065 69 T HA 0.114 4.465 4.350 0.002 0.000 0.252 69 T C 0.720 175.317 174.700 -0.172 0.000 1.099 69 T CA 0.128 62.174 62.100 -0.090 0.000 1.063 69 T CB 0.016 68.835 68.868 -0.083 0.000 0.948 69 T HN 0.560 nan 8.240 nan 0.000 0.506 70 K N 1.154 121.544 120.400 -0.017 0.000 2.448 70 K HA 0.060 4.382 4.320 0.002 0.000 0.278 70 K C -0.734 175.932 176.600 0.111 0.000 1.009 70 K CA -0.415 55.897 56.287 0.041 0.000 0.995 70 K CB 0.357 32.911 32.500 0.091 0.000 0.917 70 K HN 0.231 nan 8.250 nan 0.000 0.481 71 W N 3.198 124.589 121.300 0.153 0.000 2.170 71 W HA 0.066 4.727 4.660 0.002 0.000 0.342 71 W C 0.821 177.448 176.519 0.180 0.000 1.294 71 W CA 0.013 57.435 57.345 0.128 0.000 1.246 71 W CB 0.311 29.814 29.460 0.071 0.000 1.156 71 W HN 0.454 nan 8.180 nan 0.000 0.572 72 R N 2.316 123.016 120.500 0.334 0.000 2.750 72 R HA 0.369 4.711 4.340 0.002 0.000 0.281 72 R C -1.070 175.269 176.300 0.066 0.000 0.972 72 R CA -1.061 55.129 56.100 0.149 0.000 0.912 72 R CB 1.347 31.515 30.300 -0.219 0.000 1.187 72 R HN 0.473 nan 8.270 nan 0.000 0.464 73 K N 4.036 124.441 120.400 0.009 0.000 2.234 73 K HA 0.265 4.586 4.320 0.002 0.000 0.277 73 K C -1.418 175.056 176.600 -0.211 0.000 1.038 73 K CA -0.646 55.577 56.287 -0.106 0.000 0.888 73 K CB 0.899 33.342 32.500 -0.095 0.000 1.091 73 K HN 0.321 nan 8.250 nan 0.000 0.467 74 L N 5.648 126.618 121.223 -0.421 0.000 2.333 74 L HA 0.411 4.752 4.340 0.002 0.000 0.280 74 L C -1.468 175.010 176.870 -0.653 0.000 1.004 74 L CA -0.576 53.948 54.840 -0.527 0.000 0.820 74 L CB 1.792 43.453 42.059 -0.664 0.000 1.247 74 L HN 0.375 nan 8.230 nan 0.000 0.416 75 V N 4.270 123.893 119.914 -0.485 0.000 2.398 75 V HA 0.309 4.430 4.120 0.002 0.000 0.286 75 V C -0.356 175.395 176.094 -0.572 0.000 1.026 75 V CA -0.742 61.175 62.300 -0.637 0.000 0.868 75 V CB 1.417 32.690 31.823 -0.917 0.000 0.982 75 V HN 0.742 nan 8.190 nan 0.000 0.443 76 D N 4.087 124.289 120.400 -0.330 0.000 2.359 76 D HA 0.137 4.779 4.640 0.002 0.000 0.250 76 D C 0.141 176.341 176.300 -0.166 0.000 1.264 76 D CA 0.085 54.050 54.000 -0.057 0.000 0.911 76 D CB 0.258 41.205 40.800 0.246 0.000 1.056 76 D HN 0.484 nan 8.370 nan 0.000 0.499 77 F N 2.634 122.649 119.950 0.109 0.000 2.668 77 F HA 0.241 4.770 4.527 0.003 0.000 0.297 77 F C 2.115 177.987 175.800 0.120 0.000 1.124 77 F CA -0.697 57.371 58.000 0.113 0.000 1.353 77 F CB 0.389 39.473 39.000 0.139 0.000 0.992 77 F HN 0.187 nan 8.300 nan 0.000 0.524 78 R N 0.455 121.091 120.500 0.226 0.000 2.097 78 R HA -0.227 4.114 4.340 0.002 0.000 0.236 78 R C 2.046 178.429 176.300 0.139 0.000 1.135 78 R CA 1.971 58.154 56.100 0.138 0.000 0.934 78 R CB -0.347 29.970 30.300 0.028 0.000 0.846 78 R HN 0.174 nan 8.270 nan 0.000 0.431 79 E N 1.001 121.281 120.200 0.134 0.000 2.038 79 E HA -0.200 4.151 4.350 0.002 0.000 0.195 79 E C 1.809 178.491 176.600 0.136 0.000 1.000 79 E CA 1.124 57.592 56.400 0.114 0.000 0.803 79 E CB -0.320 29.446 29.700 0.109 0.000 0.750 79 E HN 0.145 nan 8.360 nan 0.000 0.448 80 L N 0.933 122.278 121.223 0.203 0.000 2.079 80 L HA -0.166 4.176 4.340 0.002 0.000 0.210 80 L C 1.651 178.668 176.870 0.245 0.000 1.081 80 L CA 1.846 56.802 54.840 0.194 0.000 0.752 80 L CB -0.825 41.374 42.059 0.233 0.000 0.896 80 L HN 0.121 nan 8.230 nan 0.000 0.433 81 N N 0.731 119.595 118.700 0.274 0.000 2.084 81 N HA -0.213 4.528 4.740 0.002 0.000 0.190 81 N C 1.678 177.279 175.510 0.152 0.000 1.030 81 N CA 1.893 55.084 53.050 0.236 0.000 0.849 81 N CB -0.286 38.314 38.487 0.188 0.000 1.012 81 N HN 0.641 nan 8.380 nan 0.000 0.423 82 K N 0.554 121.021 120.400 0.112 0.000 2.365 82 K HA 0.045 4.367 4.320 0.002 0.000 0.199 82 K C 1.530 178.169 176.600 0.064 0.000 1.045 82 K CA 0.848 57.178 56.287 0.072 0.000 0.962 82 K CB 0.061 32.589 32.500 0.047 0.000 0.759 82 K HN 0.075 nan 8.250 nan 0.000 0.469 83 R N 0.748 121.294 120.500 0.077 0.000 2.254 83 R HA 0.095 4.436 4.340 0.002 0.000 0.195 83 R C 0.118 176.463 176.300 0.075 0.000 0.957 83 R CA 0.261 56.387 56.100 0.042 0.000 1.024 83 R CB 0.293 30.592 30.300 -0.001 0.000 0.952 83 R HN 0.071 nan 8.270 nan 0.000 0.484 84 T N 2.990 117.646 114.554 0.171 0.000 2.884 84 T HA -0.000 4.351 4.350 0.002 0.000 0.298 84 T C 0.049 174.835 174.700 0.143 0.000 0.998 84 T CA -0.229 62.032 62.100 0.269 0.000 1.124 84 T CB 1.111 70.285 68.868 0.511 0.000 0.931 84 T HN 0.252 nan 8.240 nan 0.000 0.531 85 Q N 2.414 122.249 119.800 0.059 0.000 2.362 85 Q HA -0.037 4.304 4.340 0.002 0.000 0.305 85 Q C -0.967 175.021 176.000 -0.021 0.000 1.120 85 Q CA -0.300 55.458 55.803 -0.075 0.000 1.011 85 Q CB -0.179 28.404 28.738 -0.259 0.000 1.048 85 Q HN 0.382 nan 8.270 nan 0.000 0.386 86 D N 3.975 124.397 120.400 0.038 0.000 2.433 86 D HA -0.026 4.616 4.640 0.002 0.000 0.274 86 D C -0.776 175.651 176.300 0.212 0.000 1.344 86 D CA 0.373 54.462 54.000 0.149 0.000 0.989 86 D CB -0.160 40.739 40.800 0.165 0.000 1.116 86 D HN 0.391 nan 8.370 nan 0.000 0.533 87 F N 1.668 121.634 119.950 0.027 0.000 2.539 87 F HA -0.020 4.508 4.527 0.002 0.000 0.393 87 F C 0.674 176.586 175.800 0.188 0.000 1.032 87 F CA 0.088 58.113 58.000 0.042 0.000 1.120 87 F CB 0.178 39.118 39.000 -0.099 0.000 1.014 87 F HN 0.390 nan 8.300 nan 0.000 0.546 88 W N 4.435 125.729 121.300 -0.009 0.000 2.147 88 W HA 0.340 5.002 4.660 0.002 0.000 0.325 88 W C 0.027 176.554 176.519 0.015 0.000 0.855 88 W CA -1.009 56.338 57.345 0.003 0.000 1.642 88 W CB -0.313 29.127 29.460 -0.033 0.000 1.750 88 W HN 0.425 nan 8.180 nan 0.000 0.359 89 E N -0.036 120.255 120.200 0.151 0.000 2.508 89 E HA -0.084 4.267 4.350 0.002 0.000 0.266 89 E C 1.069 177.712 176.600 0.071 0.000 1.010 89 E CA 0.218 56.682 56.400 0.107 0.000 0.955 89 E CB 0.773 30.509 29.700 0.059 0.000 0.946 89 E HN 0.133 nan 8.360 nan 0.000 0.454 90 V N 2.086 122.042 119.914 0.069 0.000 2.759 90 V HA -0.215 3.907 4.120 0.002 0.000 0.256 90 V C 1.085 177.193 176.094 0.023 0.000 1.080 90 V CA 1.529 63.864 62.300 0.057 0.000 1.101 90 V CB -0.479 31.374 31.823 0.051 0.000 0.698 90 V HN 0.565 nan 8.190 nan 0.000 0.477 91 Q N -0.431 119.374 119.800 0.008 0.000 2.222 91 Q HA 0.518 4.859 4.340 0.002 0.000 0.206 91 Q C 0.003 175.979 176.000 -0.039 0.000 0.877 91 Q CA -0.048 55.749 55.803 -0.011 0.000 0.958 91 Q CB 0.217 28.951 28.738 -0.006 0.000 1.075 91 Q HN 0.470 nan 8.270 nan 0.000 0.483 92 L N -1.795 119.385 121.223 -0.071 0.000 0.595 92 L HA -0.189 4.152 4.340 0.002 0.000 0.356 92 L C 0.307 177.105 176.870 -0.121 0.000 0.981 92 L CA 0.386 55.137 54.840 -0.148 0.000 1.223 92 L CB -0.656 41.323 42.059 -0.133 0.000 0.042 92 L HN 0.396 nan 8.230 nan 0.000 0.093 93 G N 0.908 109.612 108.800 -0.160 0.000 2.319 93 G HA2 0.608 4.569 3.960 0.002 0.000 0.308 93 G HA3 0.608 4.569 3.960 0.002 0.000 0.308 93 G C -0.210 174.675 174.900 -0.025 0.000 1.117 93 G CA -0.299 44.751 45.100 -0.083 0.000 0.903 93 G HN 0.780 nan 8.290 nan 0.000 0.436 94 I N 1.814 122.394 120.570 0.017 0.000 3.192 94 I HA 0.043 4.214 4.170 0.002 0.000 0.314 94 I C -1.717 174.454 176.117 0.090 0.000 1.243 94 I CA -1.607 59.725 61.300 0.054 0.000 1.404 94 I CB -0.862 37.191 38.000 0.087 0.000 1.374 94 I HN 0.200 nan 8.210 nan 0.000 0.522 95 P HA -0.082 nan 4.420 nan 0.000 0.261 95 P C -0.159 177.185 177.300 0.074 0.000 1.203 95 P CA 0.220 63.355 63.100 0.059 0.000 0.767 95 P CB 0.205 31.918 31.700 0.020 0.000 0.785 96 H N 6.490 125.579 119.070 0.032 0.000 3.214 96 H HA -0.009 4.548 4.556 0.003 0.000 0.291 96 H C -1.394 173.860 175.328 -0.124 0.000 0.926 96 H CA -0.623 55.388 56.048 -0.062 0.000 1.409 96 H CB -0.132 29.570 29.762 -0.101 0.000 1.406 96 H HN 0.303 nan 8.280 nan 0.000 0.561 97 P HA 0.050 nan 4.420 nan 0.000 0.267 97 P C -0.045 176.930 177.300 -0.542 0.000 1.328 97 P CA 0.082 62.873 63.100 -0.516 0.000 0.990 97 P CB 0.509 31.975 31.700 -0.390 0.000 1.168 98 A N 3.613 126.272 122.820 -0.268 0.000 2.248 98 A HA 0.031 4.353 4.320 0.002 0.000 0.210 98 A C 2.057 179.544 177.584 -0.161 0.000 1.174 98 A CA 1.299 53.237 52.037 -0.164 0.000 0.750 98 A CB -0.852 18.107 19.000 -0.069 0.000 0.780 98 A HN 0.541 nan 8.150 nan 0.000 0.478 99 G N -1.212 107.484 108.800 -0.173 0.000 2.939 99 G HA2 0.171 4.132 3.960 0.002 0.000 0.210 99 G HA3 0.171 4.132 3.960 0.002 0.000 0.210 99 G C 1.181 176.003 174.900 -0.130 0.000 1.160 99 G CA 0.561 45.586 45.100 -0.125 0.000 0.770 99 G HN 0.392 nan 8.290 nan 0.000 0.543 100 L N 1.566 122.674 121.223 -0.192 0.000 2.056 100 L HA 0.088 4.429 4.340 0.002 0.000 0.207 100 L C 2.762 179.552 176.870 -0.134 0.000 1.078 100 L CA 2.085 56.827 54.840 -0.164 0.000 0.749 100 L CB -0.282 41.621 42.059 -0.261 0.000 0.901 100 L HN 0.386 nan 8.230 nan 0.000 0.433 101 K N -1.378 118.923 120.400 -0.165 0.000 2.486 101 K HA -0.075 4.246 4.320 0.002 0.000 0.194 101 K C 1.575 178.110 176.600 -0.108 0.000 1.033 101 K CA 0.963 57.159 56.287 -0.152 0.000 1.004 101 K CB -0.128 32.243 32.500 -0.215 0.000 0.798 101 K HN 0.247 nan 8.250 nan 0.000 0.495 102 K N 0.605 120.948 120.400 -0.095 0.000 2.352 102 K HA 0.119 4.441 4.320 0.002 0.000 0.194 102 K C -0.003 176.563 176.600 -0.057 0.000 1.038 102 K CA -0.084 56.159 56.287 -0.074 0.000 1.023 102 K CB 0.387 32.843 32.500 -0.072 0.000 0.840 102 K HN -0.039 nan 8.250 nan 0.000 0.519 103 K N 1.719 122.088 120.400 -0.052 0.000 2.382 103 K HA 0.038 4.359 4.320 0.002 0.000 0.275 103 K C 0.731 177.314 176.600 -0.028 0.000 1.009 103 K CA 0.381 56.646 56.287 -0.036 0.000 0.970 103 K CB 0.810 33.298 32.500 -0.020 0.000 0.934 103 K HN 0.011 nan 8.250 nan 0.000 0.479 104 K N 0.582 120.961 120.400 -0.035 0.000 2.217 104 K HA -0.002 4.320 4.320 0.002 0.000 0.202 104 K C 0.087 176.716 176.600 0.047 0.000 1.051 104 K CA 0.756 57.030 56.287 -0.021 0.000 0.952 104 K CB 0.246 32.709 32.500 -0.061 0.000 0.736 104 K HN 0.347 nan 8.250 nan 0.000 0.453 105 S N 0.346 116.018 115.700 -0.046 0.000 2.548 105 S HA 0.411 4.882 4.470 0.002 0.000 0.276 105 S C -0.975 173.591 174.600 -0.057 0.000 1.129 105 S CA -0.875 57.270 58.200 -0.092 0.000 0.931 105 S CB 2.658 65.562 63.200 -0.493 0.000 1.068 105 S HN -0.156 nan 8.310 nan 0.000 0.480 106 V N 2.239 122.159 119.914 0.011 0.000 2.789 106 V HA 0.692 4.813 4.120 0.002 0.000 0.311 106 V C -0.394 175.792 176.094 0.153 0.000 1.073 106 V CA -0.512 61.867 62.300 0.132 0.000 0.921 106 V CB 2.373 34.262 31.823 0.111 0.000 1.009 106 V HN 0.915 nan 8.190 nan 0.000 0.426 107 T N 3.128 117.797 114.554 0.192 0.000 2.841 107 T HA 0.604 4.955 4.350 0.002 0.000 0.283 107 T C -0.633 174.105 174.700 0.063 0.000 1.000 107 T CA -0.422 61.738 62.100 0.100 0.000 0.977 107 T CB 1.848 70.739 68.868 0.039 0.000 0.979 107 T HN 0.356 nan 8.240 nan 0.000 0.446 108 V N 4.564 124.483 119.914 0.007 0.000 2.394 108 V HA 0.525 4.647 4.120 0.002 0.000 0.282 108 V C -0.354 175.663 176.094 -0.129 0.000 1.031 108 V CA -0.703 61.501 62.300 -0.160 0.000 0.881 108 V CB 1.151 32.890 31.823 -0.140 0.000 0.982 108 V HN 0.685 nan 8.190 nan 0.000 0.451 109 L N 3.409 124.529 121.223 -0.171 0.000 2.365 109 L HA 0.535 4.877 4.340 0.002 0.000 0.273 109 L C -0.632 176.174 176.870 -0.108 0.000 1.000 109 L CA -0.619 54.154 54.840 -0.112 0.000 0.819 109 L CB 2.201 44.210 42.059 -0.083 0.000 1.284 109 L HN 0.551 nan 8.230 nan 0.000 0.418 110 D N 2.015 122.365 120.400 -0.083 0.000 2.468 110 D HA 0.213 4.854 4.640 0.002 0.000 0.218 110 D C 0.389 176.668 176.300 -0.036 0.000 1.155 110 D CA -0.285 53.679 54.000 -0.061 0.000 0.924 110 D CB 1.015 41.773 40.800 -0.069 0.000 1.029 110 D HN 0.255 nan 8.370 nan 0.000 0.515 111 V N 2.048 121.929 119.914 -0.055 0.000 3.110 111 V HA 0.447 4.568 4.120 0.002 0.000 0.368 111 V C 1.689 177.701 176.094 -0.136 0.000 1.332 111 V CA 0.076 62.320 62.300 -0.093 0.000 1.287 111 V CB 0.248 31.995 31.823 -0.127 0.000 1.277 111 V HN 0.398 nan 8.190 nan 0.000 0.502 112 G N 0.856 109.625 108.800 -0.051 0.000 2.440 112 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 112 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 112 G C 1.053 175.864 174.900 -0.149 0.000 1.154 112 G CA 1.115 46.198 45.100 -0.028 0.000 0.767 112 G HN 0.537 nan 8.290 nan 0.000 0.552 113 D N 1.037 121.384 120.400 -0.089 0.000 2.354 113 D HA -0.045 4.597 4.640 0.002 0.000 0.216 113 D C 2.596 178.819 176.300 -0.128 0.000 0.970 113 D CA 0.919 54.893 54.000 -0.043 0.000 0.905 113 D CB -0.142 40.718 40.800 0.099 0.000 0.903 113 D HN 0.367 nan 8.370 nan 0.000 0.508 114 A N -0.273 122.362 122.820 -0.308 0.000 2.066 114 A HA -0.136 4.186 4.320 0.002 0.000 0.218 114 A C 1.763 178.909 177.584 -0.731 0.000 1.157 114 A CA 0.636 52.381 52.037 -0.487 0.000 0.670 114 A CB -0.600 18.008 19.000 -0.655 0.000 0.804 114 A HN 0.256 nan 8.150 nan 0.000 0.453 115 Y N -1.486 118.468 120.300 -0.578 0.000 2.220 115 Y HA -0.054 4.497 4.550 0.003 0.000 0.291 115 Y C 1.779 177.577 175.900 -0.170 0.000 1.129 115 Y CA 1.084 58.879 58.100 -0.509 0.000 1.161 115 Y CB -0.384 37.771 38.460 -0.509 0.000 0.997 115 Y HN 0.354 nan 8.280 nan 0.000 0.522 116 F N -0.158 119.855 119.950 0.104 0.000 2.664 116 F HA -0.168 4.361 4.527 0.002 0.000 0.297 116 F C 1.919 177.775 175.800 0.093 0.000 1.164 116 F CA 0.540 58.611 58.000 0.119 0.000 1.472 116 F CB -0.208 38.866 39.000 0.123 0.000 1.108 116 F HN 0.089 nan 8.300 nan 0.000 0.596 117 S N -1.329 114.500 115.700 0.216 0.000 2.577 117 S HA 0.231 4.702 4.470 0.002 0.000 0.219 117 S C 0.059 174.770 174.600 0.185 0.000 0.962 117 S CA -0.320 57.983 58.200 0.173 0.000 0.921 117 S CB -0.257 63.020 63.200 0.129 0.000 0.789 117 S HN -0.063 nan 8.310 nan 0.000 0.497 118 V N 4.141 124.182 119.914 0.211 0.000 2.531 118 V HA 0.507 4.628 4.120 0.002 0.000 0.301 118 V C -2.472 173.753 176.094 0.219 0.000 1.034 118 V CA -2.239 60.197 62.300 0.225 0.000 0.865 118 V CB 2.024 34.017 31.823 0.283 0.000 0.995 118 V HN 0.189 nan 8.190 nan 0.000 0.424 119 P HA 0.191 nan 4.420 nan 0.000 0.271 119 P C -0.778 176.629 177.300 0.178 0.000 1.218 119 P CA -0.279 62.923 63.100 0.170 0.000 0.780 119 P CB 1.606 33.388 31.700 0.136 0.000 0.901 120 L N 2.536 123.864 121.223 0.174 0.000 2.343 120 L HA 0.363 4.705 4.340 0.002 0.000 0.275 120 L C 0.128 177.096 176.870 0.163 0.000 1.056 120 L CA -0.462 54.483 54.840 0.175 0.000 0.804 120 L CB 0.535 42.690 42.059 0.161 0.000 1.203 120 L HN 0.264 nan 8.230 nan 0.000 0.440 121 D N 2.246 122.753 120.400 0.179 0.000 2.451 121 D HA -0.062 4.580 4.640 0.002 0.000 0.254 121 D C 1.098 177.500 176.300 0.171 0.000 1.204 121 D CA 0.460 54.561 54.000 0.169 0.000 0.896 121 D CB 0.867 41.771 40.800 0.173 0.000 1.136 121 D HN 0.656 nan 8.370 nan 0.000 0.499 122 E N 2.671 122.945 120.200 0.123 0.000 2.136 122 E HA -0.261 4.091 4.350 0.002 0.000 0.208 122 E C 0.701 177.353 176.600 0.087 0.000 1.035 122 E CA 1.849 58.304 56.400 0.092 0.000 0.838 122 E CB 0.049 29.790 29.700 0.069 0.000 0.748 122 E HN 0.590 nan 8.360 nan 0.000 0.459 123 D N -1.515 118.957 120.400 0.119 0.000 2.352 123 D HA -0.069 4.572 4.640 0.002 0.000 0.232 123 D C 0.733 177.141 176.300 0.180 0.000 1.055 123 D CA 0.330 54.399 54.000 0.115 0.000 0.891 123 D CB 0.041 40.922 40.800 0.136 0.000 0.897 123 D HN 0.229 nan 8.370 nan 0.000 0.529 124 F N 0.454 120.412 119.950 0.012 0.000 2.778 124 F HA 0.192 4.720 4.527 0.002 0.000 0.314 124 F C 1.885 177.647 175.800 -0.063 0.000 1.073 124 F CA -0.214 57.820 58.000 0.057 0.000 1.218 124 F CB 0.370 39.441 39.000 0.117 0.000 1.037 124 F HN -0.301 nan 8.300 nan 0.000 0.594 125 R N 1.049 121.558 120.500 0.015 0.000 2.226 125 R HA -0.215 4.127 4.340 0.002 0.000 0.246 125 R C 1.800 178.026 176.300 -0.125 0.000 1.161 125 R CA 1.838 57.923 56.100 -0.026 0.000 0.997 125 R CB -0.511 29.807 30.300 0.030 0.000 0.870 125 R HN 0.390 nan 8.270 nan 0.000 0.465 126 K N -0.882 119.351 120.400 -0.279 0.000 2.459 126 K HA -0.070 4.252 4.320 0.002 0.000 0.193 126 K C 0.852 177.279 176.600 -0.288 0.000 1.030 126 K CA 0.956 57.088 56.287 -0.258 0.000 1.026 126 K CB 0.122 32.463 32.500 -0.265 0.000 0.809 126 K HN 0.270 nan 8.250 nan 0.000 0.504 127 Y N 1.802 121.882 120.300 -0.366 0.000 2.523 127 Y HA -0.013 4.538 4.550 0.003 0.000 0.279 127 Y C 1.735 177.469 175.900 -0.276 0.000 1.139 127 Y CA 0.514 58.300 58.100 -0.523 0.000 1.296 127 Y CB 0.667 38.489 38.460 -1.064 0.000 1.045 127 Y HN 0.217 nan 8.280 nan 0.000 0.538 128 T N -1.575 112.956 114.554 -0.038 0.000 3.312 128 T HA 0.486 4.837 4.350 0.002 0.000 0.251 128 T C 0.476 175.409 174.700 0.387 0.000 1.012 128 T CA -0.364 61.854 62.100 0.196 0.000 0.925 128 T CB -0.595 68.376 68.868 0.171 0.000 1.049 128 T HN 0.177 nan 8.240 nan 0.000 0.583 129 A N 1.900 124.868 122.820 0.247 0.000 2.440 129 A HA 0.629 4.950 4.320 0.002 0.000 0.251 129 A C -0.188 177.556 177.584 0.266 0.000 1.089 129 A CA -0.713 51.427 52.037 0.172 0.000 0.779 129 A CB -0.283 18.776 19.000 0.098 0.000 1.022 129 A HN 0.834 nan 8.150 nan 0.000 0.492 130 F N -0.479 119.533 119.950 0.104 0.000 2.631 130 F HA 0.784 5.312 4.527 0.002 0.000 0.308 130 F C -0.443 175.380 175.800 0.037 0.000 1.097 130 F CA -0.777 57.252 58.000 0.048 0.000 0.952 130 F CB 1.293 40.313 39.000 0.034 0.000 1.307 130 F HN 0.345 nan 8.300 nan 0.000 0.450 131 T N 3.689 118.365 114.554 0.203 0.000 2.856 131 T HA 0.558 4.909 4.350 0.002 0.000 0.283 131 T C -0.670 174.118 174.700 0.148 0.000 1.008 131 T CA -0.501 61.652 62.100 0.089 0.000 0.997 131 T CB 1.665 70.535 68.868 0.003 0.000 0.992 131 T HN 0.481 nan 8.240 nan 0.000 0.454 132 I N 5.411 126.058 120.570 0.129 0.000 2.291 132 I HA 0.276 4.447 4.170 0.002 0.000 0.290 132 I C -1.762 174.370 176.117 0.025 0.000 1.050 132 I CA -3.215 58.144 61.300 0.098 0.000 1.245 132 I CB 0.389 38.468 38.000 0.132 0.000 1.405 132 I HN 0.365 nan 8.210 nan 0.000 0.478 133 P HA 0.083 nan 4.420 nan 0.000 0.271 133 P C -0.333 176.957 177.300 -0.018 0.000 1.233 133 P CA -0.104 62.985 63.100 -0.019 0.000 0.789 133 P CB 0.894 32.576 31.700 -0.030 0.000 0.951 134 S N 0.593 116.281 115.700 -0.019 0.000 2.536 134 S HA 0.524 4.996 4.470 0.002 0.000 0.298 134 S C 0.086 174.676 174.600 -0.017 0.000 1.083 134 S CA -1.018 57.170 58.200 -0.020 0.000 0.995 134 S CB 0.659 63.846 63.200 -0.022 0.000 1.058 134 S HN 0.289 nan 8.310 nan 0.000 0.488 135 I N 3.085 123.644 120.570 -0.018 0.000 2.618 135 I HA 0.097 4.268 4.170 0.002 0.000 0.284 135 I C 1.091 177.201 176.117 -0.013 0.000 1.146 135 I CA 0.084 61.375 61.300 -0.015 0.000 1.425 135 I CB -0.162 37.829 38.000 -0.016 0.000 1.383 135 I HN 0.917 nan 8.210 nan 0.000 0.562 136 N N 5.334 124.028 118.700 -0.010 0.000 2.708 136 N HA -0.250 4.492 4.740 0.002 0.000 0.249 136 N C 0.234 175.738 175.510 -0.010 0.000 1.097 136 N CA 0.963 54.008 53.050 -0.009 0.000 0.710 136 N CB -0.844 37.638 38.487 -0.008 0.000 1.032 136 N HN 0.842 nan 8.380 nan 0.000 0.551 137 N N -0.974 117.719 118.700 -0.011 0.000 2.681 137 N HA -0.238 4.504 4.740 0.002 0.000 0.250 137 N C 0.733 176.234 175.510 -0.016 0.000 1.133 137 N CA 1.447 54.489 53.050 -0.013 0.000 0.732 137 N CB -0.945 37.535 38.487 -0.011 0.000 1.107 137 N HN 0.700 nan 8.380 nan 0.000 0.559 138 E N -0.214 119.977 120.200 -0.016 0.000 2.058 138 E HA -0.117 4.234 4.350 0.002 0.000 0.194 138 E C 1.122 177.710 176.600 -0.020 0.000 0.997 138 E CA 1.693 58.083 56.400 -0.017 0.000 0.801 138 E CB 0.025 29.715 29.700 -0.016 0.000 0.746 138 E HN 0.664 nan 8.360 nan 0.000 0.450 139 T N -0.583 113.957 114.554 -0.023 0.000 2.932 139 T HA 0.420 4.771 4.350 0.002 0.000 0.289 139 T C -2.577 172.103 174.700 -0.032 0.000 1.039 139 T CA -2.119 59.964 62.100 -0.028 0.000 1.024 139 T CB 1.960 70.810 68.868 -0.029 0.000 1.090 139 T HN -0.190 nan 8.240 nan 0.000 0.496 140 P HA 0.323 nan 4.420 nan 0.000 0.274 140 P C 0.310 177.579 177.300 -0.051 0.000 1.237 140 P CA -0.212 62.861 63.100 -0.045 0.000 0.793 140 P CB 0.332 32.001 31.700 -0.052 0.000 0.977 141 G N 1.631 110.400 108.800 -0.052 0.000 2.378 141 G HA2 0.319 4.281 3.960 0.002 0.000 0.255 141 G HA3 0.319 4.281 3.960 0.002 0.000 0.255 141 G C -0.021 174.830 174.900 -0.081 0.000 1.270 141 G CA -0.437 44.632 45.100 -0.052 0.000 0.876 141 G HN 0.335 nan 8.290 nan 0.000 0.521 142 I N 1.976 122.500 120.570 -0.075 0.000 2.598 142 I HA 0.086 4.258 4.170 0.002 0.000 0.284 142 I C 1.093 177.094 176.117 -0.192 0.000 1.140 142 I CA 0.661 61.876 61.300 -0.143 0.000 1.420 142 I CB 0.403 38.368 38.000 -0.059 0.000 1.387 142 I HN 0.350 nan 8.210 nan 0.000 0.553 143 R N 6.040 126.331 120.500 -0.349 0.000 2.589 143 R HA 0.643 4.984 4.340 0.002 0.000 0.293 143 R C -1.258 174.677 176.300 -0.608 0.000 0.963 143 R CA -0.835 55.047 56.100 -0.363 0.000 0.905 143 R CB 1.788 31.932 30.300 -0.260 0.000 1.144 143 R HN 0.435 nan 8.270 nan 0.000 0.459 144 Y N -0.097 119.823 120.300 -0.633 0.000 2.705 144 Y HA 0.359 4.911 4.550 0.002 0.000 0.332 144 Y C -0.285 175.259 175.900 -0.593 0.000 1.157 144 Y CA -0.787 56.903 58.100 -0.683 0.000 1.091 144 Y CB 2.436 40.323 38.460 -0.954 0.000 1.301 144 Y HN 0.429 nan 8.280 nan 0.000 0.488 145 Q N 0.123 119.829 119.800 -0.156 0.000 2.353 145 Q HA 0.392 4.733 4.340 0.002 0.000 0.275 145 Q C -2.203 173.811 176.000 0.024 0.000 1.029 145 Q CA -0.725 55.059 55.803 -0.033 0.000 0.848 145 Q CB 1.872 30.592 28.738 -0.029 0.000 1.390 145 Q HN 0.693 nan 8.270 nan 0.000 0.401 146 Y N 2.112 122.487 120.300 0.125 0.000 2.299 146 Y HA 0.250 4.802 4.550 0.002 0.000 0.326 146 Y C 0.884 176.830 175.900 0.078 0.000 1.164 146 Y CA 0.209 58.387 58.100 0.129 0.000 1.234 146 Y CB 1.078 39.638 38.460 0.167 0.000 1.219 146 Y HN 0.695 nan 8.280 nan 0.000 0.497 147 N N 0.768 119.616 118.700 0.247 0.000 2.332 147 N HA 0.044 4.785 4.740 0.002 0.000 0.190 147 N C 0.097 175.731 175.510 0.207 0.000 1.117 147 N CA 0.507 53.660 53.050 0.171 0.000 0.883 147 N CB 0.533 39.082 38.487 0.104 0.000 1.089 147 N HN 0.424 nan 8.380 nan 0.000 0.480 148 V N -1.472 118.617 119.914 0.292 0.000 3.547 148 V HA 0.528 4.649 4.120 0.002 0.000 0.289 148 V C 0.250 176.525 176.094 0.302 0.000 1.226 148 V CA -0.959 61.527 62.300 0.309 0.000 0.966 148 V CB 0.469 32.525 31.823 0.388 0.000 1.255 148 V HN -0.149 nan 8.190 nan 0.000 0.466 149 L N 3.159 124.563 121.223 0.303 0.000 2.283 149 L HA 0.424 4.766 4.340 0.002 0.000 0.287 149 L C -2.231 174.684 176.870 0.075 0.000 1.073 149 L CA -1.519 53.431 54.840 0.183 0.000 0.822 149 L CB 1.163 43.345 42.059 0.206 0.000 1.186 149 L HN 0.542 nan 8.230 nan 0.000 0.436 150 P HA 0.040 nan 4.420 nan 0.000 0.276 150 P C -1.090 176.063 177.300 -0.246 0.000 1.243 150 P CA -0.356 62.507 63.100 -0.394 0.000 0.768 150 P CB 0.710 31.924 31.700 -0.809 0.000 0.856 151 Q N 1.705 121.392 119.800 -0.189 0.000 2.313 151 Q HA 0.369 4.710 4.340 0.002 0.000 0.266 151 Q C 1.180 177.200 176.000 0.033 0.000 0.989 151 Q CA 0.466 56.146 55.803 -0.206 0.000 0.890 151 Q CB 0.383 29.008 28.738 -0.187 0.000 1.200 151 Q HN 0.877 nan 8.270 nan 0.000 0.396 152 G N 2.065 110.881 108.800 0.027 0.000 2.231 152 G HA2 -0.219 3.743 3.960 0.002 0.000 0.206 152 G HA3 -0.219 3.743 3.960 0.002 0.000 0.206 152 G C -0.666 174.425 174.900 0.319 0.000 0.996 152 G CA -0.443 44.797 45.100 0.233 0.000 0.645 152 G HN 0.623 nan 8.290 nan 0.000 0.498 153 W N 2.265 123.470 121.300 -0.158 0.000 2.313 153 W HA 0.675 5.336 4.660 0.002 0.000 0.328 153 W C 1.167 177.518 176.519 -0.281 0.000 1.197 153 W CA -0.695 56.453 57.345 -0.329 0.000 1.235 153 W CB 1.208 30.321 29.460 -0.578 0.000 1.158 153 W HN 0.013 nan 8.180 nan 0.000 0.578 154 K N 2.458 122.524 120.400 -0.556 0.000 2.486 154 K HA 0.042 4.363 4.320 0.002 0.000 0.194 154 K C 1.428 177.385 176.600 -1.072 0.000 1.033 154 K CA 1.272 57.182 56.287 -0.630 0.000 1.004 154 K CB -0.239 32.052 32.500 -0.348 0.000 0.798 154 K HN 0.724 nan 8.250 nan 0.000 0.495 155 G N -0.691 106.878 108.800 -2.051 0.000 2.656 155 G HA2 -0.071 3.890 3.960 0.002 0.000 0.211 155 G HA3 -0.071 3.890 3.960 0.002 0.000 0.211 155 G C 1.237 175.299 174.900 -1.396 0.000 1.137 155 G CA -0.054 43.587 45.100 -2.431 0.000 0.802 155 G HN 0.217 nan 8.290 nan 0.000 0.527 156 S N 1.893 117.101 115.700 -0.820 0.000 2.359 156 S HA -0.091 4.381 4.470 0.002 0.000 0.224 156 S C 0.290 174.744 174.600 -0.243 0.000 1.035 156 S CA 1.681 59.619 58.200 -0.436 0.000 1.018 156 S CB -0.785 61.964 63.200 -0.751 0.000 0.876 156 S HN 0.409 nan 8.310 nan 0.000 0.448 157 P HA -0.043 nan 4.420 nan 0.000 0.216 157 P C 1.367 178.660 177.300 -0.012 0.000 1.153 157 P CA 1.556 64.679 63.100 0.039 0.000 0.848 157 P CB -0.109 31.509 31.700 -0.137 0.000 0.787 158 A N 0.466 123.132 122.820 -0.257 0.000 1.877 158 A HA -0.141 4.180 4.320 0.002 0.000 0.216 158 A C 2.356 179.852 177.584 -0.146 0.000 1.186 158 A CA 1.515 53.408 52.037 -0.241 0.000 0.620 158 A CB -1.411 17.326 19.000 -0.437 0.000 0.822 158 A HN 0.032 nan 8.150 nan 0.000 0.443 159 I N -1.667 118.779 120.570 -0.207 0.000 2.226 159 I HA -0.189 3.983 4.170 0.002 0.000 0.245 159 I C 2.240 178.424 176.117 0.112 0.000 1.100 159 I CA 1.437 62.726 61.300 -0.019 0.000 1.374 159 I CB -1.285 36.728 38.000 0.022 0.000 1.057 159 I HN 0.406 nan 8.210 nan 0.000 0.413 160 F N 1.567 121.533 119.950 0.027 0.000 2.748 160 F HA -0.051 4.478 4.527 0.002 0.000 0.299 160 F C 2.473 178.254 175.800 -0.032 0.000 1.154 160 F CA 0.595 58.606 58.000 0.018 0.000 1.446 160 F CB -0.381 38.628 39.000 0.014 0.000 1.112 160 F HN 0.127 nan 8.300 nan 0.000 0.584 161 Q N 0.056 119.844 119.800 -0.021 0.000 2.152 161 Q HA -0.246 4.095 4.340 0.002 0.000 0.206 161 Q C 2.323 178.218 176.000 -0.175 0.000 0.985 161 Q CA 2.242 57.993 55.803 -0.086 0.000 0.863 161 Q CB -0.079 28.632 28.738 -0.046 0.000 0.904 161 Q HN 0.547 nan 8.270 nan 0.000 0.422 162 S N -0.758 114.833 115.700 -0.182 0.000 2.355 162 S HA -0.092 4.379 4.470 0.002 0.000 0.222 162 S C 2.090 176.530 174.600 -0.266 0.000 1.031 162 S CA 1.329 59.427 58.200 -0.170 0.000 0.993 162 S CB -0.363 62.777 63.200 -0.100 0.000 0.859 162 S HN 0.269 nan 8.310 nan 0.000 0.453 163 S N 1.728 117.138 115.700 -0.484 0.000 2.387 163 S HA 0.056 4.527 4.470 0.002 0.000 0.226 163 S C 1.837 176.097 174.600 -0.566 0.000 1.026 163 S CA 1.310 59.180 58.200 -0.550 0.000 0.972 163 S CB -0.509 62.184 63.200 -0.845 0.000 0.814 163 S HN 0.432 nan 8.310 nan 0.000 0.477 164 M N 2.358 121.519 119.600 -0.731 0.000 2.149 164 M HA -0.107 4.374 4.480 0.002 0.000 0.261 164 M C 1.900 178.040 176.300 -0.267 0.000 1.064 164 M CA 1.590 56.657 55.300 -0.388 0.000 1.102 164 M CB -1.488 30.994 32.600 -0.197 0.000 1.369 164 M HN 0.207 nan 8.290 nan 0.000 0.408 165 T N 1.184 115.605 114.554 -0.222 0.000 2.652 165 T HA -0.220 4.131 4.350 0.002 0.000 0.267 165 T C 1.570 176.173 174.700 -0.162 0.000 1.039 165 T CA 2.250 64.261 62.100 -0.147 0.000 1.153 165 T CB -0.430 68.377 68.868 -0.102 0.000 0.863 165 T HN 0.653 nan 8.240 nan 0.000 0.428 166 K N 1.119 121.417 120.400 -0.169 0.000 2.288 166 K HA 0.111 4.433 4.320 0.002 0.000 0.201 166 K C 2.029 178.311 176.600 -0.530 0.000 1.048 166 K CA 1.032 57.233 56.287 -0.144 0.000 0.956 166 K CB -0.395 32.131 32.500 0.043 0.000 0.746 166 K HN 0.315 nan 8.250 nan 0.000 0.461 167 I N 1.139 121.249 120.570 -0.767 0.000 2.830 167 I HA -0.119 4.052 4.170 0.002 0.000 0.263 167 I C 1.570 177.146 176.117 -0.901 0.000 1.230 167 I CA 0.843 61.241 61.300 -1.504 0.000 1.480 167 I CB -0.069 37.425 38.000 -0.843 0.000 1.095 167 I HN 0.175 nan 8.210 nan 0.000 0.455 168 L N -0.437 120.540 121.223 -0.410 0.000 2.664 168 L HA 0.113 4.455 4.340 0.002 0.000 0.233 168 L C 2.145 179.009 176.870 -0.009 0.000 1.113 168 L CA -0.031 54.729 54.840 -0.133 0.000 0.896 168 L CB -0.101 41.904 42.059 -0.089 0.000 1.163 168 L HN 0.055 nan 8.230 nan 0.000 0.497 169 E N 1.016 121.195 120.200 -0.035 0.000 2.077 169 E HA -0.155 4.197 4.350 0.002 0.000 0.193 169 E C -0.658 176.001 176.600 0.099 0.000 0.989 169 E CA 1.271 57.695 56.400 0.040 0.000 0.800 169 E CB -1.273 28.459 29.700 0.054 0.000 0.746 169 E HN 0.369 nan 8.360 nan 0.000 0.452 170 P HA -0.053 nan 4.420 nan 0.000 0.239 170 P C 0.583 177.921 177.300 0.063 0.000 1.184 170 P CA 0.791 64.027 63.100 0.227 0.000 0.760 170 P CB -0.142 31.888 31.700 0.550 0.000 0.884 171 F N -0.579 119.264 119.950 -0.179 0.000 2.640 171 F HA 0.234 4.762 4.527 0.002 0.000 0.285 171 F C 1.711 177.441 175.800 -0.117 0.000 1.031 171 F CA 0.366 58.215 58.000 -0.250 0.000 1.240 171 F CB 0.358 39.152 39.000 -0.343 0.000 1.011 171 F HN -0.374 nan 8.300 nan 0.000 0.656 172 K N 0.187 120.632 120.400 0.074 0.000 2.365 172 K HA -0.037 4.284 4.320 0.002 0.000 0.199 172 K C 1.540 178.122 176.600 -0.030 0.000 1.045 172 K CA 0.594 56.891 56.287 0.017 0.000 0.962 172 K CB 0.082 32.606 32.500 0.040 0.000 0.759 172 K HN 0.112 nan 8.250 nan 0.000 0.469 173 K N 0.873 121.257 120.400 -0.027 0.000 2.243 173 K HA -0.084 4.237 4.320 0.002 0.000 0.201 173 K C 2.022 178.583 176.600 -0.066 0.000 1.051 173 K CA 0.784 57.054 56.287 -0.028 0.000 0.970 173 K CB 0.172 32.674 32.500 0.003 0.000 0.755 173 K HN 0.273 nan 8.250 nan 0.000 0.465 174 Q N 0.868 120.595 119.800 -0.121 0.000 2.033 174 Q HA -0.041 4.301 4.340 0.002 0.000 0.196 174 Q C -0.190 175.691 176.000 -0.198 0.000 0.970 174 Q CA 0.977 56.678 55.803 -0.170 0.000 0.828 174 Q CB 0.328 28.915 28.738 -0.253 0.000 0.895 174 Q HN 0.080 nan 8.270 nan 0.000 0.440 175 N N 1.977 120.514 118.700 -0.271 0.000 2.609 175 N HA 0.163 4.904 4.740 0.002 0.000 0.234 175 N C -2.048 173.388 175.510 -0.125 0.000 1.001 175 N CA -1.215 51.704 53.050 -0.218 0.000 0.926 175 N CB 1.613 39.908 38.487 -0.319 0.000 1.130 175 N HN 0.297 nan 8.380 nan 0.000 0.510 176 P HA -0.155 nan 4.420 nan 0.000 0.213 176 P C 0.643 177.923 177.300 -0.034 0.000 1.170 176 P CA 1.420 64.491 63.100 -0.049 0.000 0.893 176 P CB 0.306 31.982 31.700 -0.042 0.000 0.784 177 D N -0.294 120.086 120.400 -0.033 0.000 2.263 177 D HA -0.108 4.533 4.640 0.002 0.000 0.208 177 D C 0.947 177.243 176.300 -0.006 0.000 0.971 177 D CA 0.476 54.464 54.000 -0.020 0.000 0.867 177 D CB -1.058 39.730 40.800 -0.020 0.000 0.929 177 D HN 0.109 nan 8.370 nan 0.000 0.492 178 I N 1.359 121.927 120.570 -0.002 0.000 2.648 178 I HA 0.027 4.199 4.170 0.002 0.000 0.284 178 I C 0.346 176.489 176.117 0.044 0.000 1.153 178 I CA -0.693 60.629 61.300 0.036 0.000 1.426 178 I CB 0.842 38.871 38.000 0.047 0.000 1.381 178 I HN -0.159 nan 8.210 nan 0.000 0.571 179 V N 7.815 127.765 119.914 0.060 0.000 2.459 179 V HA 0.500 4.622 4.120 0.002 0.000 0.295 179 V C 0.195 176.349 176.094 0.100 0.000 1.029 179 V CA -0.584 61.748 62.300 0.053 0.000 0.874 179 V CB 2.029 33.860 31.823 0.013 0.000 0.985 179 V HN 0.434 nan 8.190 nan 0.000 0.438 180 I N 4.758 125.394 120.570 0.110 0.000 2.509 180 I HA 0.549 4.720 4.170 0.002 0.000 0.293 180 I C -1.284 174.958 176.117 0.209 0.000 1.020 180 I CA -0.737 60.655 61.300 0.153 0.000 1.088 180 I CB 2.059 40.131 38.000 0.119 0.000 1.267 180 I HN 0.647 nan 8.210 nan 0.000 0.430 181 Y N 5.224 125.588 120.300 0.105 0.000 2.588 181 Y HA 0.515 5.067 4.550 0.002 0.000 0.343 181 Y C -1.254 174.788 175.900 0.236 0.000 1.065 181 Y CA -0.646 57.520 58.100 0.111 0.000 1.038 181 Y CB 1.971 40.453 38.460 0.037 0.000 1.297 181 Y HN 0.573 nan 8.280 nan 0.000 0.467 182 Q N 3.594 123.028 119.800 -0.610 0.000 2.397 182 Q HA 0.471 4.812 4.340 0.002 0.000 0.275 182 Q C -2.461 173.283 176.000 -0.426 0.000 1.090 182 Q CA -0.911 54.713 55.803 -0.298 0.000 0.809 182 Q CB 2.631 31.293 28.738 -0.125 0.000 1.362 182 Q HN 0.756 nan 8.270 nan 0.000 0.431 183 Y N 5.380 125.624 120.300 -0.093 0.000 2.358 183 Y HA 0.317 4.868 4.550 0.003 0.000 0.324 183 Y C -0.152 175.825 175.900 0.128 0.000 1.123 183 Y CA -0.426 57.680 58.100 0.010 0.000 1.067 183 Y CB 0.984 39.538 38.460 0.156 0.000 1.230 183 Y HN 0.918 nan 8.280 nan 0.000 0.429 184 M N 1.509 120.842 119.600 -0.444 0.000 7.319 184 M HA -0.360 4.122 4.480 0.002 0.000 0.305 184 M C 0.303 176.606 176.300 0.005 0.000 0.480 184 M CA 2.232 57.387 55.300 -0.242 0.000 1.311 184 M CB -1.474 31.095 32.600 -0.052 0.000 0.421 184 M HN 0.764 nan 8.290 nan 0.000 0.673 185 D N 1.029 121.485 120.400 0.093 0.000 2.340 185 D HA 0.190 4.832 4.640 0.002 0.000 0.217 185 D C -0.160 176.199 176.300 0.098 0.000 1.081 185 D CA 0.267 54.355 54.000 0.146 0.000 0.842 185 D CB 0.039 40.877 40.800 0.064 0.000 0.934 185 D HN 0.366 nan 8.370 nan 0.000 0.511 186 D N 0.887 121.364 120.400 0.128 0.000 2.181 186 D HA 0.338 4.980 4.640 0.002 0.000 0.248 186 D C -0.396 175.887 176.300 -0.029 0.000 1.020 186 D CA -0.510 53.496 54.000 0.010 0.000 0.891 186 D CB 2.449 43.252 40.800 0.004 0.000 1.187 186 D HN -0.093 nan 8.370 nan 0.000 0.443 187 L N 2.559 123.687 121.223 -0.158 0.000 2.376 187 L HA 0.334 4.676 4.340 0.002 0.000 0.275 187 L C -1.704 175.096 176.870 -0.117 0.000 0.987 187 L CA -0.673 54.135 54.840 -0.054 0.000 0.828 187 L CB 1.006 43.039 42.059 -0.044 0.000 1.249 187 L HN 0.223 nan 8.230 nan 0.000 0.409 188 Y N 4.401 124.775 120.300 0.124 0.000 2.342 188 Y HA 0.581 5.132 4.550 0.002 0.000 0.338 188 Y C -0.108 175.871 175.900 0.131 0.000 0.965 188 Y CA -0.793 57.398 58.100 0.153 0.000 1.159 188 Y CB 1.704 40.303 38.460 0.231 0.000 1.157 188 Y HN 0.241 nan 8.280 nan 0.000 0.486 189 V N 3.967 124.019 119.914 0.229 0.000 2.313 189 V HA 0.635 4.756 4.120 0.002 0.000 0.278 189 V C 0.431 176.656 176.094 0.218 0.000 1.017 189 V CA -0.709 61.702 62.300 0.184 0.000 0.823 189 V CB 1.029 32.920 31.823 0.114 0.000 1.010 189 V HN 0.939 nan 8.190 nan 0.000 0.443 190 G N 3.239 112.155 108.800 0.192 0.000 2.461 190 G HA2 0.811 4.773 3.960 0.002 0.000 0.329 190 G HA3 0.811 4.773 3.960 0.002 0.000 0.329 190 G C -0.356 174.649 174.900 0.175 0.000 1.170 190 G CA 0.054 45.259 45.100 0.175 0.000 0.935 190 G HN 0.984 nan 8.290 nan 0.000 0.492 191 S N -1.267 114.507 115.700 0.123 0.000 2.636 191 S HA 0.425 4.897 4.470 0.002 0.000 0.266 191 S C -1.038 173.555 174.600 -0.011 0.000 1.147 191 S CA -0.731 57.524 58.200 0.090 0.000 0.815 191 S CB 1.936 65.276 63.200 0.233 0.000 1.119 191 S HN 0.347 nan 8.310 nan 0.000 0.470 192 D N 0.502 120.900 120.400 -0.005 0.000 2.440 192 D HA 0.351 4.993 4.640 0.002 0.000 0.216 192 D C 0.696 176.977 176.300 -0.032 0.000 1.150 192 D CA -0.017 53.962 54.000 -0.034 0.000 0.832 192 D CB 0.206 40.990 40.800 -0.025 0.000 0.992 192 D HN 0.401 nan 8.370 nan 0.000 0.502 193 L N 0.873 122.091 121.223 -0.009 0.000 2.553 193 L HA 0.182 4.523 4.340 0.002 0.000 0.185 193 L C 1.068 177.925 176.870 -0.021 0.000 1.137 193 L CA -0.294 54.555 54.840 0.015 0.000 0.919 193 L CB 0.154 42.270 42.059 0.095 0.000 1.560 193 L HN -0.057 nan 8.230 nan 0.000 0.515 194 E N -0.019 120.192 120.200 0.019 0.000 2.277 194 E HA 0.159 4.510 4.350 0.002 0.000 0.266 194 E C 0.500 177.142 176.600 0.070 0.000 0.901 194 E CA -0.779 55.624 56.400 0.004 0.000 0.782 194 E CB 2.058 31.757 29.700 -0.002 0.000 1.228 194 E HN 0.452 nan 8.360 nan 0.000 0.424 195 I N 2.102 122.707 120.570 0.057 0.000 2.367 195 I HA -0.247 3.924 4.170 0.002 0.000 0.256 195 I C 1.603 177.786 176.117 0.110 0.000 1.132 195 I CA 2.446 63.815 61.300 0.115 0.000 1.397 195 I CB -0.541 37.503 38.000 0.073 0.000 1.074 195 I HN 0.752 nan 8.210 nan 0.000 0.435 196 G N 0.003 108.848 108.800 0.074 0.000 2.424 196 G HA2 -0.237 3.725 3.960 0.002 0.000 0.214 196 G HA3 -0.237 3.725 3.960 0.002 0.000 0.214 196 G C 1.270 176.213 174.900 0.072 0.000 1.202 196 G CA 0.632 45.769 45.100 0.061 0.000 0.793 196 G HN 0.663 nan 8.290 nan 0.000 0.534 197 Q N -0.565 119.282 119.800 0.079 0.000 2.320 197 Q HA 0.210 4.552 4.340 0.002 0.000 0.201 197 Q C 1.646 177.719 176.000 0.121 0.000 0.910 197 Q CA 0.516 56.366 55.803 0.079 0.000 0.946 197 Q CB 0.036 28.808 28.738 0.057 0.000 1.062 197 Q HN 0.648 nan 8.270 nan 0.000 0.503 198 H N 1.178 120.273 119.070 0.041 0.000 2.406 198 H HA 0.188 4.745 4.556 0.002 0.000 0.304 198 H C 2.085 177.448 175.328 0.060 0.000 1.042 198 H CA 0.947 57.027 56.048 0.053 0.000 1.360 198 H CB 0.357 30.155 29.762 0.059 0.000 1.448 198 H HN 0.126 nan 8.280 nan 0.000 0.553 199 R N -0.293 120.242 120.500 0.058 0.000 2.096 199 R HA -0.090 4.252 4.340 0.002 0.000 0.235 199 R C 1.291 177.586 176.300 -0.008 0.000 1.127 199 R CA 1.901 58.001 56.100 0.000 0.000 0.968 199 R CB -0.112 30.224 30.300 0.061 0.000 0.861 199 R HN 0.343 nan 8.270 nan 0.000 0.440 200 T N 0.823 115.389 114.554 0.021 0.000 2.978 200 T HA 0.030 4.382 4.350 0.002 0.000 0.262 200 T C 1.545 176.266 174.700 0.036 0.000 1.063 200 T CA 0.471 62.589 62.100 0.030 0.000 1.140 200 T CB 0.088 68.980 68.868 0.040 0.000 0.886 200 T HN 0.104 nan 8.240 nan 0.000 0.470 201 K N 1.283 121.701 120.400 0.030 0.000 2.209 201 K HA 0.049 4.371 4.320 0.002 0.000 0.204 201 K C 2.031 178.689 176.600 0.097 0.000 1.048 201 K CA 0.673 57.004 56.287 0.072 0.000 0.940 201 K CB -0.384 32.151 32.500 0.058 0.000 0.729 201 K HN 0.329 nan 8.250 nan 0.000 0.451 202 I N 0.752 121.313 120.570 -0.016 0.000 2.353 202 I HA -0.189 3.982 4.170 0.002 0.000 0.248 202 I C 2.213 178.323 176.117 -0.012 0.000 1.119 202 I CA 1.045 62.319 61.300 -0.042 0.000 1.417 202 I CB -0.871 37.060 38.000 -0.115 0.000 1.078 202 I HN 0.145 nan 8.210 nan 0.000 0.421 203 E N 1.355 121.564 120.200 0.015 0.000 2.209 203 E HA -0.257 4.094 4.350 0.002 0.000 0.196 203 E C 2.068 178.696 176.600 0.046 0.000 0.993 203 E CA 1.368 57.787 56.400 0.032 0.000 0.819 203 E CB -0.143 29.583 29.700 0.043 0.000 0.745 203 E HN 0.495 nan 8.360 nan 0.000 0.477 204 E N -0.639 119.611 120.200 0.083 0.000 2.047 204 E HA -0.166 4.186 4.350 0.002 0.000 0.191 204 E C 1.882 178.503 176.600 0.034 0.000 0.987 204 E CA 1.016 57.503 56.400 0.145 0.000 0.799 204 E CB -0.167 29.699 29.700 0.278 0.000 0.752 204 E HN 0.329 nan 8.360 nan 0.000 0.449 205 L N 1.352 122.462 121.223 -0.189 0.000 2.376 205 L HA -0.054 4.287 4.340 0.002 0.000 0.219 205 L C 2.284 179.003 176.870 -0.251 0.000 1.133 205 L CA 1.364 55.810 54.840 -0.656 0.000 0.816 205 L CB -0.379 41.192 42.059 -0.813 0.000 0.933 205 L HN 0.038 nan 8.230 nan 0.000 0.449 206 R N -1.067 119.375 120.500 -0.096 0.000 2.062 206 R HA -0.181 4.160 4.340 0.002 0.000 0.229 206 R C 2.263 178.573 176.300 0.015 0.000 1.128 206 R CA 1.444 57.527 56.100 -0.028 0.000 0.960 206 R CB -0.249 30.059 30.300 0.013 0.000 0.855 206 R HN 0.373 nan 8.270 nan 0.000 0.432 207 Q N -0.154 119.674 119.800 0.047 0.000 2.123 207 Q HA -0.181 4.161 4.340 0.002 0.000 0.199 207 Q C 1.758 177.824 176.000 0.110 0.000 0.966 207 Q CA 2.062 57.911 55.803 0.076 0.000 0.845 207 Q CB -0.360 28.430 28.738 0.087 0.000 0.907 207 Q HN 0.570 nan 8.270 nan 0.000 0.439 208 H N -0.387 118.691 119.070 0.014 0.000 2.319 208 H HA -0.052 4.506 4.556 0.002 0.000 0.299 208 H C 1.441 176.824 175.328 0.091 0.000 1.092 208 H CA 2.074 58.157 56.048 0.058 0.000 1.302 208 H CB -0.134 29.588 29.762 -0.067 0.000 1.373 208 H HN 0.302 nan 8.280 nan 0.000 0.497 209 L N -0.060 121.139 121.223 -0.040 0.000 2.465 209 L HA -0.040 4.302 4.340 0.002 0.000 0.224 209 L C 2.361 179.250 176.870 0.032 0.000 1.145 209 L CA 0.384 55.174 54.840 -0.083 0.000 0.834 209 L CB -0.133 41.871 42.059 -0.091 0.000 0.944 209 L HN 0.339 nan 8.230 nan 0.000 0.451 210 L N 0.619 121.874 121.223 0.052 0.000 2.270 210 L HA -0.090 4.251 4.340 0.002 0.000 0.210 210 L C 2.748 179.665 176.870 0.079 0.000 1.104 210 L CA 0.706 55.584 54.840 0.064 0.000 0.804 210 L CB -0.083 42.008 42.059 0.053 0.000 0.937 210 L HN 0.299 nan 8.230 nan 0.000 0.450 211 R N -2.017 118.544 120.500 0.101 0.000 2.299 211 R HA -0.102 4.239 4.340 0.002 0.000 0.197 211 R C 0.220 176.538 176.300 0.029 0.000 0.971 211 R CA 0.210 56.343 56.100 0.055 0.000 1.030 211 R CB -0.353 29.966 30.300 0.032 0.000 0.932 211 R HN 0.272 nan 8.270 nan 0.000 0.477 212 W N 1.357 122.594 121.300 -0.105 0.000 2.564 212 W HA 0.433 5.095 4.660 0.003 0.000 0.414 212 W C 0.710 177.215 176.519 -0.024 0.000 0.700 212 W CA 0.075 57.373 57.345 -0.078 0.000 2.430 212 W CB 0.593 29.987 29.460 -0.110 0.000 1.529 212 W HN 0.394 nan 8.180 nan 0.000 0.795 213 G N -0.043 108.826 108.800 0.115 0.000 2.189 213 G HA2 -0.318 3.644 3.960 0.002 0.000 0.267 213 G HA3 -0.318 3.644 3.960 0.002 0.000 0.267 213 G C 0.209 175.166 174.900 0.095 0.000 0.975 213 G CA 0.389 45.544 45.100 0.092 0.000 0.644 213 G HN 0.295 nan 8.290 nan 0.000 0.537 228 L N 2.198 123.617 121.223 0.326 0.000 2.873 228 L HA 0.140 4.482 4.340 0.002 0.000 0.236 228 L C 0.070 177.125 176.870 0.308 0.000 1.375 228 L CA 0.216 55.188 54.840 0.220 0.000 1.239 228 L CB -0.347 41.802 42.059 0.150 0.000 1.603 228 L HN 0.589 nan 8.230 nan 0.000 0.430 229 W N -0.146 121.178 121.300 0.040 0.000 0.970 229 W HA 0.317 4.978 4.660 0.003 0.000 0.175 229 W C -0.937 175.605 176.519 0.038 0.000 0.710 229 W CA -0.572 56.787 57.345 0.023 0.000 0.916 229 W CB -0.758 28.705 29.460 0.005 0.000 0.793 229 W HN 0.015 nan 8.180 nan 0.000 0.389 230 M N 1.709 121.110 119.600 -0.332 0.000 2.598 230 M HA 0.802 5.283 4.480 0.002 0.000 0.317 230 M C 0.277 176.484 176.300 -0.155 0.000 1.201 230 M CA -0.119 54.956 55.300 -0.374 0.000 0.971 230 M CB 2.255 34.585 32.600 -0.450 0.000 1.657 230 M HN 0.047 nan 8.290 nan 0.000 0.470 231 G N 1.031 109.767 108.800 -0.106 0.000 2.752 231 G HA2 0.488 4.449 3.960 0.002 0.000 0.298 231 G HA3 0.488 4.449 3.960 0.002 0.000 0.298 231 G C -2.712 172.222 174.900 0.057 0.000 1.434 231 G CA -0.375 44.708 45.100 -0.028 0.000 1.004 231 G HN 0.552 nan 8.290 nan 0.000 0.560 232 Y N 2.301 122.562 120.300 -0.066 0.000 2.352 232 Y HA 0.578 5.130 4.550 0.002 0.000 0.339 232 Y C -0.191 175.702 175.900 -0.011 0.000 0.992 232 Y CA -1.351 56.727 58.100 -0.037 0.000 1.100 232 Y CB 1.715 40.157 38.460 -0.031 0.000 1.192 232 Y HN 0.573 nan 8.280 nan 0.000 0.458 233 E N 6.674 126.554 120.200 -0.534 0.000 2.156 233 E HA 0.501 4.852 4.350 0.002 0.000 0.279 233 E C -1.772 174.425 176.600 -0.671 0.000 0.965 233 E CA -0.796 55.346 56.400 -0.429 0.000 0.789 233 E CB 1.782 31.350 29.700 -0.220 0.000 1.098 233 E HN 0.552 nan 8.360 nan 0.000 0.397 234 L N -0.058 120.829 121.223 -0.560 0.000 2.434 234 L HA 0.575 4.916 4.340 0.002 0.000 0.260 234 L C -0.918 175.563 176.870 -0.648 0.000 0.983 234 L CA -0.812 53.715 54.840 -0.521 0.000 0.820 234 L CB 1.994 43.944 42.059 -0.182 0.000 1.361 234 L HN 0.398 nan 8.230 nan 0.000 0.410 235 H N 0.268 119.327 119.070 -0.018 0.000 2.887 235 H HA 0.437 4.995 4.556 0.002 0.000 0.300 235 H C -2.424 172.904 175.328 0.000 0.000 1.038 235 H CA -1.668 54.368 56.048 -0.020 0.000 1.352 235 H CB 1.269 31.011 29.762 -0.033 0.000 1.473 235 H HN 0.517 nan 8.280 nan 0.000 0.503 236 P HA -0.049 nan 4.420 nan 0.000 0.262 236 P C 0.109 177.438 177.300 0.049 0.000 1.199 236 P CA 0.246 63.371 63.100 0.041 0.000 0.763 236 P CB 0.788 32.481 31.700 -0.012 0.000 0.790 237 D N 2.035 122.473 120.400 0.063 0.000 2.560 237 D HA 0.252 4.893 4.640 0.002 0.000 0.277 237 D C 0.036 176.349 176.300 0.022 0.000 1.194 237 D CA -0.748 53.280 54.000 0.047 0.000 1.092 237 D CB 0.384 41.229 40.800 0.076 0.000 1.169 237 D HN 0.094 nan 8.370 nan 0.000 0.607 238 K N -1.032 119.372 120.400 0.006 0.000 2.276 238 K HA 0.137 4.459 4.320 0.002 0.000 0.259 238 K C -0.782 175.868 176.600 0.083 0.000 1.001 238 K CA -0.372 55.868 56.287 -0.077 0.000 0.927 238 K CB 0.158 32.560 32.500 -0.163 0.000 0.969 238 K HN 0.598 nan 8.250 nan 0.000 0.490 239 W N 1.115 122.435 121.300 0.033 0.000 3.422 239 W HA -0.207 4.455 4.660 0.003 0.000 0.444 239 W C 1.140 177.687 176.519 0.046 0.000 1.806 239 W CA 0.482 57.853 57.345 0.043 0.000 0.533 239 W CB -1.487 28.003 29.460 0.050 0.000 2.872 239 W HN 0.831 nan 8.180 nan 0.000 0.563 240 T N 0.193 114.916 114.554 0.281 0.000 2.788 240 T HA -0.034 4.318 4.350 0.002 0.000 0.268 240 T C 0.628 175.468 174.700 0.232 0.000 1.044 240 T CA 1.924 64.141 62.100 0.194 0.000 1.139 240 T CB 0.071 69.020 68.868 0.135 0.000 0.867 240 T HN 0.111 nan 8.240 nan 0.000 0.454 241 V N 3.973 124.067 119.914 0.300 0.000 2.419 241 V HA 0.369 4.491 4.120 0.002 0.000 0.287 241 V C -0.846 175.341 176.094 0.156 0.000 1.017 241 V CA -1.195 61.234 62.300 0.215 0.000 0.844 241 V CB 1.602 33.536 31.823 0.185 0.000 1.011 241 V HN 0.293 nan 8.190 nan 0.000 0.429 242 Q N 5.854 125.686 119.800 0.054 0.000 2.304 242 Q HA 0.159 4.500 4.340 0.002 0.000 0.301 242 Q C -1.939 173.882 176.000 -0.298 0.000 1.063 242 Q CA -0.953 54.732 55.803 -0.196 0.000 0.947 242 Q CB 0.123 28.816 28.738 -0.074 0.000 1.201 242 Q HN 0.472 nan 8.270 nan 0.000 0.389 243 P HA 0.222 nan 4.420 nan 0.000 0.274 243 P C -0.536 176.666 177.300 -0.164 0.000 1.260 243 P CA -0.342 62.506 63.100 -0.419 0.000 0.793 243 P CB 0.683 32.020 31.700 -0.606 0.000 1.048 244 I N 0.183 120.701 120.570 -0.087 0.000 2.406 244 I HA 0.214 4.385 4.170 0.002 0.000 0.290 244 I C 0.149 176.240 176.117 -0.043 0.000 0.999 244 I CA -0.695 60.604 61.300 -0.002 0.000 1.124 244 I CB 1.671 39.702 38.000 0.053 0.000 1.289 244 I HN 0.117 nan 8.210 nan 0.000 0.441 245 V N 5.089 124.998 119.914 -0.010 0.000 2.667 245 V HA 0.681 4.803 4.120 0.002 0.000 0.308 245 V C -0.451 175.657 176.094 0.024 0.000 1.048 245 V CA -0.880 61.414 62.300 -0.010 0.000 0.928 245 V CB 1.706 33.523 31.823 -0.011 0.000 1.004 245 V HN 0.471 nan 8.190 nan 0.000 0.444 246 L N 3.210 124.451 121.223 0.030 0.000 2.317 246 L HA 0.609 4.951 4.340 0.002 0.000 0.281 246 L C -2.192 174.742 176.870 0.106 0.000 1.024 246 L CA -1.774 53.113 54.840 0.078 0.000 0.810 246 L CB 1.456 43.556 42.059 0.070 0.000 1.240 246 L HN 0.452 nan 8.230 nan 0.000 0.427 247 P HA 0.006 nan 4.420 nan 0.000 0.269 247 P C -0.911 176.437 177.300 0.080 0.000 1.205 247 P CA 0.059 63.190 63.100 0.052 0.000 0.780 247 P CB 0.474 32.160 31.700 -0.022 0.000 0.858 248 E N 1.281 121.458 120.200 -0.037 0.000 2.402 248 E HA 0.202 4.553 4.350 0.002 0.000 0.244 248 E C -0.584 175.927 176.600 -0.149 0.000 0.945 248 E CA -0.525 55.874 56.400 -0.001 0.000 0.774 248 E CB 0.520 30.229 29.700 0.015 0.000 1.296 248 E HN 0.267 nan 8.360 nan 0.000 0.414 249 K N 1.426 121.636 120.400 -0.317 0.000 2.303 249 K HA 0.432 4.754 4.320 0.002 0.000 0.233 249 K C -0.245 176.219 176.600 -0.227 0.000 1.046 249 K CA -0.908 55.094 56.287 -0.475 0.000 0.895 249 K CB 1.086 32.943 32.500 -1.072 0.000 1.220 249 K HN 0.168 nan 8.250 nan 0.000 0.470 250 D N -0.190 120.090 120.400 -0.200 0.000 2.479 250 D HA 0.011 4.653 4.640 0.002 0.000 0.216 250 D C -0.366 175.933 176.300 -0.000 0.000 1.110 250 D CA 0.484 54.459 54.000 -0.042 0.000 0.841 250 D CB 0.825 41.604 40.800 -0.036 0.000 1.040 250 D HN 0.470 nan 8.370 nan 0.000 0.505 251 S N -0.297 115.343 115.700 -0.099 0.000 2.668 251 S HA 0.496 4.968 4.470 0.002 0.000 0.277 251 S C -1.491 173.073 174.600 -0.060 0.000 1.170 251 S CA -0.901 57.306 58.200 0.012 0.000 0.994 251 S CB 0.563 63.759 63.200 -0.006 0.000 1.051 251 S HN -0.012 nan 8.310 nan 0.000 0.484 252 W N 2.432 123.730 121.300 -0.003 0.000 2.496 252 W HA 0.617 5.278 4.660 0.002 0.000 0.327 252 W C 0.756 177.274 176.519 -0.001 0.000 1.086 252 W CA -0.399 56.945 57.345 -0.002 0.000 1.222 252 W CB 1.746 31.204 29.460 -0.003 0.000 1.304 252 W HN 0.803 nan 8.180 nan 0.000 0.547 253 T N -1.662 113.020 114.554 0.213 0.000 2.928 253 T HA 0.270 4.622 4.350 0.002 0.000 0.284 253 T C 0.790 175.575 174.700 0.143 0.000 1.008 253 T CA -0.782 61.397 62.100 0.131 0.000 1.057 253 T CB 1.448 70.360 68.868 0.072 0.000 1.018 253 T HN 0.249 nan 8.240 nan 0.000 0.493 254 V N 2.149 122.118 119.914 0.093 0.000 2.370 254 V HA -0.246 3.875 4.120 0.002 0.000 0.252 254 V C 2.837 178.979 176.094 0.080 0.000 1.068 254 V CA 2.432 64.776 62.300 0.073 0.000 1.061 254 V CB -1.114 30.736 31.823 0.046 0.000 0.656 254 V HN 1.036 nan 8.190 nan 0.000 0.455 255 N N -0.298 118.449 118.700 0.078 0.000 2.106 255 N HA -0.201 4.540 4.740 0.002 0.000 0.188 255 N C 1.552 177.130 175.510 0.115 0.000 1.029 255 N CA 1.579 54.676 53.050 0.077 0.000 0.848 255 N CB -0.056 38.464 38.487 0.056 0.000 1.007 255 N HN 0.492 nan 8.380 nan 0.000 0.423 256 D N 1.195 121.687 120.400 0.154 0.000 2.104 256 D HA -0.145 4.497 4.640 0.002 0.000 0.194 256 D C 2.048 178.535 176.300 0.311 0.000 0.994 256 D CA 0.907 55.053 54.000 0.242 0.000 0.830 256 D CB -0.272 40.700 40.800 0.286 0.000 0.959 256 D HN 0.448 nan 8.370 nan 0.000 0.452 257 I N 0.644 121.365 120.570 0.252 0.000 2.394 257 I HA -0.233 3.938 4.170 0.002 0.000 0.251 257 I C 2.475 178.625 176.117 0.056 0.000 1.136 257 I CA 0.839 62.190 61.300 0.085 0.000 1.425 257 I CB -0.336 37.651 38.000 -0.021 0.000 1.079 257 I HN -0.009 nan 8.210 nan 0.000 0.425 258 Q N 1.001 120.847 119.800 0.077 0.000 2.124 258 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 258 Q C 2.151 178.210 176.000 0.099 0.000 0.977 258 Q CA 1.456 57.300 55.803 0.068 0.000 0.850 258 Q CB 0.094 28.872 28.738 0.066 0.000 0.901 258 Q HN 0.465 nan 8.270 nan 0.000 0.429 259 K N -0.121 120.360 120.400 0.135 0.000 2.167 259 K HA -0.102 4.220 4.320 0.002 0.000 0.203 259 K C 1.946 178.649 176.600 0.171 0.000 1.052 259 K CA 0.395 56.797 56.287 0.193 0.000 0.956 259 K CB -0.002 32.615 32.500 0.194 0.000 0.735 259 K HN 0.082 nan 8.250 nan 0.000 0.451 260 L N 1.161 122.462 121.223 0.131 0.000 1.976 260 L HA -0.162 4.180 4.340 0.002 0.000 0.209 260 L C 2.060 178.915 176.870 -0.026 0.000 1.071 260 L CA 1.540 56.422 54.840 0.070 0.000 0.746 260 L CB -0.560 41.527 42.059 0.046 0.000 0.890 260 L HN -0.132 nan 8.230 nan 0.000 0.432 261 V N 0.313 120.207 119.914 -0.035 0.000 2.324 261 V HA -0.309 3.812 4.120 0.002 0.000 0.250 261 V C 2.588 178.631 176.094 -0.084 0.000 1.060 261 V CA 1.947 64.208 62.300 -0.064 0.000 1.042 261 V CB -1.658 30.138 31.823 -0.044 0.000 0.650 261 V HN 0.681 nan 8.190 nan 0.000 0.450 262 G N -0.914 107.865 108.800 -0.034 0.000 2.422 262 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 262 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 262 G C 1.655 176.220 174.900 -0.558 0.000 1.146 262 G CA 1.066 46.119 45.100 -0.078 0.000 0.769 262 G HN 0.507 nan 8.290 nan 0.000 0.547 263 K N -0.163 119.900 120.400 -0.561 0.000 2.062 263 K HA 0.132 4.453 4.320 0.002 0.000 0.205 263 K C 2.505 178.891 176.600 -0.356 0.000 1.051 263 K CA 0.557 56.333 56.287 -0.852 0.000 0.941 263 K CB -0.218 32.040 32.500 -0.404 0.000 0.719 263 K HN 0.317 nan 8.250 nan 0.000 0.440 264 L N 0.789 121.875 121.223 -0.230 0.000 2.056 264 L HA -0.168 4.173 4.340 0.002 0.000 0.207 264 L C 2.246 179.001 176.870 -0.192 0.000 1.078 264 L CA 1.325 56.058 54.840 -0.178 0.000 0.749 264 L CB -0.581 41.390 42.059 -0.147 0.000 0.901 264 L HN 0.307 nan 8.230 nan 0.000 0.433 265 N N -0.514 118.074 118.700 -0.187 0.000 2.272 265 N HA -0.267 4.474 4.740 0.002 0.000 0.185 265 N C 1.621 177.035 175.510 -0.161 0.000 1.014 265 N CA 1.233 54.190 53.050 -0.155 0.000 0.870 265 N CB -0.129 38.291 38.487 -0.112 0.000 0.975 265 N HN 0.437 nan 8.380 nan 0.000 0.433 266 W N 0.490 121.525 121.300 -0.442 0.000 2.525 266 W HA 0.309 4.970 4.660 0.003 0.000 0.288 266 W C 2.144 178.467 176.519 -0.326 0.000 1.200 266 W CA 1.138 58.232 57.345 -0.417 0.000 1.349 266 W CB -0.718 28.336 29.460 -0.676 0.000 1.102 266 W HN 0.052 nan 8.180 nan 0.000 0.558 267 A N 0.919 123.390 122.820 -0.581 0.000 1.940 267 A HA -0.265 4.056 4.320 0.002 0.000 0.219 267 A C 2.143 179.439 177.584 -0.479 0.000 1.176 267 A CA 2.895 54.492 52.037 -0.732 0.000 0.631 267 A CB -1.628 17.155 19.000 -0.363 0.000 0.814 267 A HN 0.482 nan 8.150 nan 0.000 0.446 268 S N -0.056 115.436 115.700 -0.346 0.000 2.440 268 S HA -0.311 4.160 4.470 0.002 0.000 0.240 268 S C 1.756 176.147 174.600 -0.349 0.000 1.014 268 S CA 1.664 59.708 58.200 -0.261 0.000 0.980 268 S CB -0.681 62.395 63.200 -0.207 0.000 0.775 268 S HN 0.743 nan 8.310 nan 0.000 0.499 269 Q N 0.017 119.484 119.800 -0.555 0.000 2.230 269 Q HA 0.063 4.404 4.340 0.002 0.000 0.202 269 Q C 1.751 177.329 176.000 -0.704 0.000 0.963 269 Q CA 1.191 56.550 55.803 -0.740 0.000 0.866 269 Q CB -0.342 27.617 28.738 -1.297 0.000 0.931 269 Q HN 0.562 nan 8.270 nan 0.000 0.452 270 I N -0.936 119.256 120.570 -0.629 0.000 2.270 270 I HA -0.135 4.036 4.170 0.002 0.000 0.239 270 I C 0.264 176.115 176.117 -0.443 0.000 1.080 270 I CA 0.884 61.892 61.300 -0.487 0.000 1.383 270 I CB -0.060 37.645 38.000 -0.492 0.000 1.097 270 I HN 0.008 nan 8.210 nan 0.000 0.420 271 Y N 0.855 120.988 120.300 -0.278 0.000 2.417 271 Y HA 0.325 4.877 4.550 0.002 0.000 0.336 271 Y C -1.671 174.115 175.900 -0.190 0.000 0.961 271 Y CA -2.540 55.447 58.100 -0.187 0.000 1.215 271 Y CB 0.275 38.637 38.460 -0.163 0.000 1.120 271 Y HN 0.018 nan 8.280 nan 0.000 0.499 272 P HA -0.120 nan 4.420 nan 0.000 0.220 272 P C 1.574 178.843 177.300 -0.051 0.000 1.148 272 P CA 1.430 64.482 63.100 -0.080 0.000 0.803 272 P CB 0.384 32.026 31.700 -0.097 0.000 0.782 273 G N -0.808 107.985 108.800 -0.012 0.000 2.598 273 G HA2 -0.062 3.900 3.960 0.002 0.000 0.215 273 G HA3 -0.062 3.900 3.960 0.002 0.000 0.215 273 G C 0.627 175.496 174.900 -0.051 0.000 1.131 273 G CA -0.143 44.943 45.100 -0.024 0.000 0.785 273 G HN 0.241 nan 8.290 nan 0.000 0.539 274 I N 1.174 121.702 120.570 -0.069 0.000 2.648 274 I HA 0.128 4.300 4.170 0.002 0.000 0.284 274 I C -0.232 175.829 176.117 -0.094 0.000 1.153 274 I CA 0.219 61.459 61.300 -0.100 0.000 1.426 274 I CB 0.911 38.832 38.000 -0.131 0.000 1.381 274 I HN -0.101 nan 8.210 nan 0.000 0.571 275 K N 6.139 126.484 120.400 -0.093 0.000 2.345 275 K HA 0.353 4.674 4.320 0.002 0.000 0.255 275 K C -0.082 176.463 176.600 -0.092 0.000 0.934 275 K CA -0.519 55.717 56.287 -0.084 0.000 0.801 275 K CB 2.343 34.800 32.500 -0.071 0.000 1.137 275 K HN 0.491 nan 8.250 nan 0.000 0.424 276 V N 0.231 120.092 119.914 -0.088 0.000 3.078 276 V HA 0.281 4.403 4.120 0.002 0.000 0.344 276 V C 1.477 177.524 176.094 -0.079 0.000 1.409 276 V CA -0.158 62.088 62.300 -0.091 0.000 1.146 276 V CB 0.312 32.079 31.823 -0.094 0.000 1.126 276 V HN 0.734 nan 8.190 nan 0.000 0.513 277 R N 0.258 120.716 120.500 -0.070 0.000 2.057 277 R HA -0.028 4.313 4.340 0.002 0.000 0.229 277 R C 2.142 178.404 176.300 -0.064 0.000 1.136 277 R CA 1.752 57.816 56.100 -0.060 0.000 0.952 277 R CB -0.050 30.219 30.300 -0.052 0.000 0.848 277 R HN 0.534 nan 8.270 nan 0.000 0.430 278 Q N 0.431 120.189 119.800 -0.070 0.000 2.291 278 Q HA -0.115 4.226 4.340 0.002 0.000 0.206 278 Q C 2.054 177.999 176.000 -0.092 0.000 0.976 278 Q CA 1.007 56.766 55.803 -0.074 0.000 0.875 278 Q CB 0.068 28.761 28.738 -0.075 0.000 0.927 278 Q HN 0.446 nan 8.270 nan 0.000 0.450 279 L N -0.379 120.781 121.223 -0.106 0.000 2.307 279 L HA -0.012 4.330 4.340 0.002 0.000 0.211 279 L C 2.131 178.939 176.870 -0.103 0.000 1.099 279 L CA 0.365 55.126 54.840 -0.132 0.000 0.816 279 L CB 0.010 41.975 42.059 -0.158 0.000 0.952 279 L HN 0.035 nan 8.230 nan 0.000 0.455 280 S N -0.515 115.138 115.700 -0.078 0.000 2.428 280 S HA -0.072 4.400 4.470 0.002 0.000 0.230 280 S C 1.876 176.447 174.600 -0.049 0.000 1.014 280 S CA 0.668 58.834 58.200 -0.057 0.000 0.957 280 S CB 0.022 63.193 63.200 -0.047 0.000 0.784 280 S HN 0.243 nan 8.310 nan 0.000 0.499 281 K N 1.790 122.159 120.400 -0.053 0.000 2.103 281 K HA 0.038 4.359 4.320 0.002 0.000 0.207 281 K C 1.802 178.377 176.600 -0.042 0.000 1.048 281 K CA 0.875 57.136 56.287 -0.044 0.000 0.930 281 K CB -0.738 31.735 32.500 -0.045 0.000 0.716 281 K HN 0.406 nan 8.250 nan 0.000 0.444 282 L N 0.459 121.649 121.223 -0.056 0.000 2.275 282 L HA -0.083 4.258 4.340 0.002 0.000 0.215 282 L C 2.225 179.075 176.870 -0.034 0.000 1.119 282 L CA 0.628 55.438 54.840 -0.050 0.000 0.790 282 L CB -0.395 41.619 42.059 -0.076 0.000 0.919 282 L HN 0.067 nan 8.230 nan 0.000 0.443 283 L N 0.021 121.223 121.223 -0.034 0.000 2.270 283 L HA 0.004 4.346 4.340 0.002 0.000 0.210 283 L C 1.482 178.344 176.870 -0.012 0.000 1.104 283 L CA -0.046 54.782 54.840 -0.019 0.000 0.804 283 L CB -0.281 41.767 42.059 -0.018 0.000 0.937 283 L HN 0.344 nan 8.230 nan 0.000 0.450 284 R N 1.610 122.101 120.500 -0.016 0.000 2.583 284 R HA 0.252 4.593 4.340 0.002 0.000 0.274 284 R C -0.044 176.251 176.300 -0.007 0.000 0.998 284 R CA 0.757 56.850 56.100 -0.012 0.000 1.081 284 R CB -0.158 30.133 30.300 -0.014 0.000 0.940 284 R HN 0.128 nan 8.270 nan 0.000 0.413 285 G N 2.246 111.043 108.800 -0.004 0.000 3.225 285 G HA2 -0.176 3.786 3.960 0.002 0.000 0.686 285 G HA3 -0.176 3.786 3.960 0.002 0.000 0.686 285 G C -0.236 174.665 174.900 0.002 0.000 1.105 285 G CA -0.358 44.742 45.100 -0.001 0.000 0.831 285 G HN 0.991 nan 8.290 nan 0.000 0.578 286 T N -0.011 114.545 114.554 0.003 0.000 2.775 286 T HA 0.551 4.903 4.350 0.002 0.000 0.281 286 T C 0.294 174.998 174.700 0.007 0.000 0.908 286 T CA 0.052 62.156 62.100 0.006 0.000 1.123 286 T CB 0.943 69.814 68.868 0.005 0.000 0.879 286 T HN 0.649 nan 8.240 nan 0.000 0.547 287 K N 1.709 122.114 120.400 0.009 0.000 2.385 287 K HA 0.696 5.018 4.320 0.002 0.000 0.248 287 K C 0.065 176.673 176.600 0.014 0.000 0.955 287 K CA -1.109 55.185 56.287 0.011 0.000 0.816 287 K CB 2.160 34.668 32.500 0.013 0.000 1.250 287 K HN 0.726 nan 8.250 nan 0.000 0.434 288 A N 2.211 125.039 122.820 0.014 0.000 2.531 288 A HA 0.020 4.342 4.320 0.002 0.000 0.236 288 A C 1.140 178.736 177.584 0.020 0.000 1.062 288 A CA 0.130 52.176 52.037 0.015 0.000 0.760 288 A CB -0.086 18.922 19.000 0.013 0.000 0.995 288 A HN 0.836 nan 8.150 nan 0.000 0.501 289 L N 1.565 122.800 121.223 0.020 0.000 2.201 289 L HA -0.112 4.229 4.340 0.002 0.000 0.212 289 L C 2.311 179.198 176.870 0.029 0.000 1.105 289 L CA 1.882 56.737 54.840 0.025 0.000 0.775 289 L CB -0.403 41.670 42.059 0.022 0.000 0.913 289 L HN 0.995 nan 8.230 nan 0.000 0.440 290 T N -4.041 110.527 114.554 0.023 0.000 3.206 290 T HA 0.071 4.422 4.350 0.002 0.000 0.253 290 T C 0.399 175.114 174.700 0.025 0.000 1.042 290 T CA -0.407 61.706 62.100 0.022 0.000 0.931 290 T CB -0.015 68.861 68.868 0.013 0.000 1.029 290 T HN 0.260 nan 8.240 nan 0.000 0.564 291 E N 1.202 121.419 120.200 0.029 0.000 2.313 291 E HA 0.427 4.778 4.350 0.002 0.000 0.272 291 E C -0.846 175.781 176.600 0.045 0.000 1.038 291 E CA -0.809 55.609 56.400 0.031 0.000 0.863 291 E CB 1.317 31.033 29.700 0.026 0.000 1.060 291 E HN 0.084 nan 8.360 nan 0.000 0.402 292 V N 5.249 125.190 119.914 0.045 0.000 2.498 292 V HA 0.183 4.304 4.120 0.002 0.000 0.279 292 V C 0.058 176.190 176.094 0.064 0.000 1.048 292 V CA -0.406 61.933 62.300 0.065 0.000 0.967 292 V CB 0.949 32.804 31.823 0.054 0.000 0.988 292 V HN 0.605 nan 8.190 nan 0.000 0.473 293 I N 6.523 127.145 120.570 0.086 0.000 2.382 293 I HA 0.412 4.584 4.170 0.002 0.000 0.286 293 I C -2.378 173.777 176.117 0.064 0.000 1.002 293 I CA -2.580 58.754 61.300 0.058 0.000 1.135 293 I CB 1.696 39.720 38.000 0.039 0.000 1.288 293 I HN 0.433 nan 8.210 nan 0.000 0.448 294 P HA 0.235 nan 4.420 nan 0.000 0.271 294 P C -0.197 177.105 177.300 0.003 0.000 1.220 294 P CA -0.213 62.911 63.100 0.040 0.000 0.768 294 P CB 0.575 32.291 31.700 0.026 0.000 0.848 295 L N 2.549 123.768 121.223 -0.006 0.000 2.426 295 L HA 0.219 4.561 4.340 0.002 0.000 0.271 295 L C 1.367 178.209 176.870 -0.047 0.000 1.169 295 L CA -0.064 54.732 54.840 -0.074 0.000 0.836 295 L CB 0.360 42.347 42.059 -0.119 0.000 1.112 295 L HN 0.451 nan 8.230 nan 0.000 0.465 296 T N -1.985 112.532 114.554 -0.062 0.000 2.881 296 T HA 0.200 4.551 4.350 0.002 0.000 0.278 296 T C 0.982 175.654 174.700 -0.045 0.000 0.982 296 T CA -0.896 61.177 62.100 -0.045 0.000 0.989 296 T CB 1.546 70.387 68.868 -0.045 0.000 1.058 296 T HN 0.526 nan 8.240 nan 0.000 0.529 297 E N 1.088 121.268 120.200 -0.033 0.000 2.033 297 E HA -0.201 4.150 4.350 0.002 0.000 0.199 297 E C 1.943 178.519 176.600 -0.040 0.000 1.011 297 E CA 1.795 58.177 56.400 -0.030 0.000 0.815 297 E CB -0.387 29.299 29.700 -0.023 0.000 0.755 297 E HN 0.785 nan 8.360 nan 0.000 0.451 298 E N 1.085 121.259 120.200 -0.043 0.000 2.110 298 E HA -0.123 4.228 4.350 0.002 0.000 0.193 298 E C 1.935 178.495 176.600 -0.066 0.000 0.988 298 E CA 1.194 57.565 56.400 -0.049 0.000 0.804 298 E CB -0.418 29.254 29.700 -0.047 0.000 0.745 298 E HN 0.321 nan 8.360 nan 0.000 0.458 299 A N 1.273 124.045 122.820 -0.080 0.000 1.851 299 A HA -0.272 4.050 4.320 0.002 0.000 0.216 299 A C 2.029 179.541 177.584 -0.120 0.000 1.195 299 A CA 1.798 53.766 52.037 -0.115 0.000 0.622 299 A CB -0.606 18.310 19.000 -0.141 0.000 0.831 299 A HN 0.225 nan 8.150 nan 0.000 0.444 300 E N -0.904 119.237 120.200 -0.098 0.000 2.265 300 E HA -0.158 4.194 4.350 0.002 0.000 0.196 300 E C 1.838 178.403 176.600 -0.058 0.000 0.996 300 E CA 0.971 57.325 56.400 -0.076 0.000 0.832 300 E CB -0.185 29.490 29.700 -0.042 0.000 0.756 300 E HN 0.511 nan 8.360 nan 0.000 0.491 301 L N 1.198 122.388 121.223 -0.054 0.000 2.072 301 L HA -0.112 4.230 4.340 0.002 0.000 0.205 301 L C 2.153 178.990 176.870 -0.055 0.000 1.079 301 L CA 1.787 56.600 54.840 -0.045 0.000 0.752 301 L CB -0.187 41.848 42.059 -0.039 0.000 0.906 301 L HN -0.003 nan 8.230 nan 0.000 0.436 302 E N -0.823 119.336 120.200 -0.069 0.000 2.106 302 E HA -0.230 4.121 4.350 0.002 0.000 0.192 302 E C 2.117 178.664 176.600 -0.088 0.000 0.984 302 E CA 1.078 57.432 56.400 -0.078 0.000 0.806 302 E CB -0.158 29.490 29.700 -0.086 0.000 0.750 302 E HN 0.407 nan 8.360 nan 0.000 0.458 303 L N 0.446 121.609 121.223 -0.100 0.000 2.275 303 L HA -0.012 4.329 4.340 0.002 0.000 0.215 303 L C 1.962 178.794 176.870 -0.065 0.000 1.119 303 L CA 1.801 56.580 54.840 -0.101 0.000 0.790 303 L CB -0.375 41.605 42.059 -0.131 0.000 0.919 303 L HN 0.157 nan 8.230 nan 0.000 0.443 304 A N -0.954 121.835 122.820 -0.053 0.000 1.903 304 A HA -0.088 4.233 4.320 0.002 0.000 0.213 304 A C 2.126 179.683 177.584 -0.046 0.000 1.185 304 A CA 1.112 53.127 52.037 -0.037 0.000 0.628 304 A CB -0.378 18.606 19.000 -0.026 0.000 0.830 304 A HN 0.520 nan 8.150 nan 0.000 0.446 305 E N 0.333 120.501 120.200 -0.053 0.000 2.047 305 E HA -0.167 4.184 4.350 0.002 0.000 0.191 305 E C 1.735 178.290 176.600 -0.076 0.000 0.987 305 E CA 1.153 57.520 56.400 -0.056 0.000 0.799 305 E CB -0.203 29.465 29.700 -0.053 0.000 0.752 305 E HN 0.482 nan 8.360 nan 0.000 0.449 306 N N 0.927 119.572 118.700 -0.092 0.000 2.104 306 N HA -0.178 4.564 4.740 0.002 0.000 0.190 306 N C 1.683 177.108 175.510 -0.142 0.000 1.024 306 N CA 0.876 53.850 53.050 -0.126 0.000 0.853 306 N CB -0.276 38.134 38.487 -0.129 0.000 1.008 306 N HN 0.094 nan 8.380 nan 0.000 0.424 307 R N 0.903 121.341 120.500 -0.102 0.000 2.127 307 R HA -0.090 4.252 4.340 0.002 0.000 0.238 307 R C 1.446 177.689 176.300 -0.095 0.000 1.134 307 R CA 1.030 57.076 56.100 -0.090 0.000 0.975 307 R CB 0.172 30.445 30.300 -0.045 0.000 0.865 307 R HN 0.192 nan 8.270 nan 0.000 0.447 308 E N 0.439 120.590 120.200 -0.081 0.000 2.046 308 E HA -0.137 4.214 4.350 0.002 0.000 0.190 308 E C 2.024 178.569 176.600 -0.091 0.000 0.982 308 E CA 0.666 57.028 56.400 -0.064 0.000 0.800 308 E CB -0.107 29.569 29.700 -0.040 0.000 0.756 308 E HN 0.273 nan 8.360 nan 0.000 0.449 309 I N 1.247 121.737 120.570 -0.132 0.000 2.194 309 I HA -0.281 3.891 4.170 0.002 0.000 0.246 309 I C 2.440 178.348 176.117 -0.348 0.000 1.093 309 I CA 1.159 62.353 61.300 -0.177 0.000 1.355 309 I CB -1.111 36.757 38.000 -0.219 0.000 1.046 309 I HN 0.119 nan 8.210 nan 0.000 0.413 310 L N -0.014 120.939 121.223 -0.449 0.000 2.275 310 L HA -0.166 4.176 4.340 0.002 0.000 0.215 310 L C 2.432 179.169 176.870 -0.221 0.000 1.119 310 L CA 0.928 55.442 54.840 -0.543 0.000 0.790 310 L CB -0.503 41.313 42.059 -0.406 0.000 0.919 310 L HN 0.234 nan 8.230 nan 0.000 0.443 311 K N 0.213 120.547 120.400 -0.111 0.000 2.103 311 K HA -0.051 4.270 4.320 0.002 0.000 0.204 311 K C 0.598 177.243 176.600 0.074 0.000 1.052 311 K CA 0.629 56.910 56.287 -0.009 0.000 0.945 311 K CB 0.052 32.561 32.500 0.015 0.000 0.722 311 K HN 0.385 nan 8.250 nan 0.000 0.443 312 E N 1.300 121.547 120.200 0.078 0.000 2.391 312 E HA 0.068 4.419 4.350 0.002 0.000 0.255 312 E C -2.275 174.459 176.600 0.224 0.000 1.187 312 E CA -1.695 54.791 56.400 0.144 0.000 0.941 312 E CB 0.214 29.988 29.700 0.124 0.000 1.010 312 E HN 0.060 nan 8.360 nan 0.000 0.458 313 P HA 0.006 nan 4.420 nan 0.000 0.276 313 P C -0.323 177.058 177.300 0.135 0.000 1.261 313 P CA -0.312 62.898 63.100 0.184 0.000 0.800 313 P CB 0.732 32.515 31.700 0.138 0.000 1.066 314 V N 1.356 121.275 119.914 0.010 0.000 3.376 314 V HA 0.038 4.159 4.120 0.002 0.000 0.303 314 V C 0.898 176.956 176.094 -0.060 0.000 1.100 314 V CA -0.291 61.890 62.300 -0.197 0.000 1.126 314 V CB -0.090 31.578 31.823 -0.257 0.000 1.085 314 V HN 0.637 nan 8.190 nan 0.000 0.480 315 H N 2.467 121.440 119.070 -0.162 0.000 2.998 315 H HA 0.058 4.616 4.556 0.003 0.000 0.353 315 H C 0.774 176.078 175.328 -0.040 0.000 1.099 315 H CA 0.633 56.636 56.048 -0.076 0.000 1.393 315 H CB 0.494 30.203 29.762 -0.088 0.000 1.343 315 H HN 1.053 nan 8.280 nan 0.000 0.609 316 G N 3.022 111.500 108.800 -0.536 0.000 2.215 316 G HA2 0.078 4.039 3.960 0.002 0.000 0.266 316 G HA3 0.078 4.039 3.960 0.002 0.000 0.266 316 G C -0.425 174.463 174.900 -0.020 0.000 0.831 316 G CA 0.009 44.982 45.100 -0.210 0.000 1.010 316 G HN 0.430 nan 8.290 nan 0.000 0.346 317 V N 5.071 124.979 119.914 -0.011 0.000 2.409 317 V HA 0.477 4.599 4.120 0.002 0.000 0.290 317 V C -0.401 175.677 176.094 -0.027 0.000 1.017 317 V CA -0.861 61.381 62.300 -0.098 0.000 0.841 317 V CB 0.557 32.350 31.823 -0.049 0.000 1.003 317 V HN 0.764 nan 8.190 nan 0.000 0.426 318 Y N 3.243 123.592 120.300 0.082 0.000 2.598 318 Y HA 0.806 5.358 4.550 0.003 0.000 0.340 318 Y C -0.962 175.027 175.900 0.148 0.000 1.038 318 Y CA -2.326 55.840 58.100 0.110 0.000 1.100 318 Y CB 1.086 39.587 38.460 0.067 0.000 1.281 318 Y HN 0.552 nan 8.280 nan 0.000 0.488 319 Y N 1.724 122.194 120.300 0.284 0.000 2.320 319 Y HA 0.432 4.983 4.550 0.002 0.000 0.334 319 Y C -0.959 175.059 175.900 0.197 0.000 1.055 319 Y CA -1.280 56.913 58.100 0.155 0.000 1.143 319 Y CB 1.060 39.627 38.460 0.177 0.000 1.193 319 Y HN 0.784 nan 8.280 nan 0.000 0.477 320 D N 8.206 128.320 120.400 -0.476 0.000 2.414 320 D HA 0.312 4.953 4.640 0.002 0.000 0.232 320 D C -2.177 173.631 176.300 -0.819 0.000 1.070 320 D CA -2.422 51.315 54.000 -0.439 0.000 0.839 320 D CB 2.177 42.902 40.800 -0.125 0.000 1.079 320 D HN 0.358 nan 8.370 nan 0.000 0.521 321 P HA -0.123 nan 4.420 nan 0.000 0.220 321 P C 1.355 178.526 177.300 -0.215 0.000 1.148 321 P CA 0.920 63.742 63.100 -0.463 0.000 0.803 321 P CB 0.294 31.885 31.700 -0.182 0.000 0.782 322 S N -1.417 114.179 115.700 -0.173 0.000 2.387 322 S HA -0.036 4.435 4.470 0.002 0.000 0.226 322 S C 0.992 175.540 174.600 -0.086 0.000 1.026 322 S CA 0.605 58.753 58.200 -0.087 0.000 0.972 322 S CB -0.681 62.484 63.200 -0.058 0.000 0.814 322 S HN 0.091 nan 8.310 nan 0.000 0.477 323 K N 2.206 122.531 120.400 -0.124 0.000 2.107 323 K HA 0.317 4.639 4.320 0.002 0.000 0.251 323 K C -0.703 175.826 176.600 -0.119 0.000 1.012 323 K CA -0.498 55.726 56.287 -0.105 0.000 0.920 323 K CB 0.281 32.721 32.500 -0.099 0.000 1.033 323 K HN 0.457 nan 8.250 nan 0.000 0.478 324 D N 0.455 120.788 120.400 -0.111 0.000 2.268 324 D HA 0.233 4.875 4.640 0.002 0.000 0.249 324 D C -0.416 175.766 176.300 -0.197 0.000 1.008 324 D CA -0.574 53.348 54.000 -0.130 0.000 0.939 324 D CB 0.673 41.406 40.800 -0.112 0.000 1.170 324 D HN 0.249 nan 8.370 nan 0.000 0.468 325 L N 0.542 121.612 121.223 -0.255 0.000 2.326 325 L HA 0.326 4.667 4.340 0.002 0.000 0.278 325 L C -0.182 176.424 176.870 -0.441 0.000 1.092 325 L CA -0.956 53.653 54.840 -0.386 0.000 0.810 325 L CB 0.730 42.496 42.059 -0.488 0.000 1.153 325 L HN 0.276 nan 8.230 nan 0.000 0.439 326 I N 2.516 122.727 120.570 -0.600 0.000 2.437 326 I HA 0.540 4.711 4.170 0.002 0.000 0.298 326 I C 0.147 175.824 176.117 -0.732 0.000 0.984 326 I CA -0.153 60.726 61.300 -0.701 0.000 1.214 326 I CB 1.825 39.237 38.000 -0.979 0.000 1.365 326 I HN 0.597 nan 8.210 nan 0.000 0.469 327 A N 5.755 128.215 122.820 -0.600 0.000 2.466 327 A HA 0.609 4.930 4.320 0.002 0.000 0.291 327 A C -0.513 176.946 177.584 -0.208 0.000 1.234 327 A CA -0.658 51.082 52.037 -0.495 0.000 0.752 327 A CB 0.328 18.758 19.000 -0.951 0.000 1.153 327 A HN 0.677 nan 8.150 nan 0.000 0.458 328 E N 1.657 121.835 120.200 -0.037 0.000 2.277 328 E HA 0.583 4.934 4.350 0.002 0.000 0.274 328 E C -0.883 175.803 176.600 0.144 0.000 1.022 328 E CA -0.351 56.093 56.400 0.073 0.000 0.853 328 E CB 1.820 31.595 29.700 0.125 0.000 1.086 328 E HN 0.604 nan 8.360 nan 0.000 0.397 329 I N 2.264 122.936 120.570 0.170 0.000 2.512 329 I HA 0.155 4.327 4.170 0.002 0.000 0.287 329 I C -0.873 175.396 176.117 0.252 0.000 1.069 329 I CA -0.795 60.652 61.300 0.246 0.000 1.056 329 I CB 1.835 39.983 38.000 0.246 0.000 1.229 329 I HN 0.313 nan 8.210 nan 0.000 0.429 330 Q N 4.668 124.624 119.800 0.259 0.000 2.274 330 Q HA 0.380 4.721 4.340 0.002 0.000 0.260 330 Q C -0.532 175.580 176.000 0.188 0.000 0.974 330 Q CA -0.699 55.218 55.803 0.191 0.000 0.876 330 Q CB 2.319 31.128 28.738 0.117 0.000 1.297 330 Q HN 0.346 nan 8.270 nan 0.000 0.446 331 K N 2.248 122.656 120.400 0.014 0.000 2.263 331 K HA 0.107 4.428 4.320 0.002 0.000 0.282 331 K C 0.034 176.425 176.600 -0.348 0.000 1.089 331 K CA -0.153 55.885 56.287 -0.416 0.000 0.907 331 K CB 0.625 32.876 32.500 -0.415 0.000 1.148 331 K HN 0.520 nan 8.250 nan 0.000 0.470 332 Q N 2.329 121.902 119.800 -0.379 0.000 2.389 332 Q HA 0.101 4.443 4.340 0.002 0.000 0.204 332 Q C 0.541 176.394 176.000 -0.245 0.000 0.944 332 Q CA 0.817 56.481 55.803 -0.231 0.000 0.908 332 Q CB 0.528 29.184 28.738 -0.137 0.000 1.002 332 Q HN 0.976 nan 8.270 nan 0.000 0.493 333 G N 0.932 109.516 108.800 -0.361 0.000 2.675 333 G HA2 -0.202 3.759 3.960 0.002 0.000 0.686 333 G HA3 -0.202 3.759 3.960 0.002 0.000 0.686 333 G C -0.635 174.158 174.900 -0.179 0.000 1.215 333 G CA -0.290 44.663 45.100 -0.245 0.000 0.777 333 G HN 0.215 nan 8.290 nan 0.000 0.638 334 Q N -1.217 118.513 119.800 -0.116 0.000 2.487 334 Q HA -0.117 4.224 4.340 0.002 0.000 0.279 334 Q C 1.618 177.602 176.000 -0.027 0.000 1.228 334 Q CA 2.184 57.951 55.803 -0.060 0.000 0.873 334 Q CB -1.623 27.078 28.738 -0.060 0.000 1.260 334 Q HN 2.906 nan 8.270 nan 0.000 0.471 335 G N -0.723 108.071 108.800 -0.010 0.000 2.162 335 G HA2 -0.334 3.627 3.960 0.002 0.000 0.260 335 G HA3 -0.334 3.627 3.960 0.002 0.000 0.260 335 G C -0.022 174.953 174.900 0.125 0.000 0.976 335 G CA 0.639 45.817 45.100 0.130 0.000 0.655 335 G HN 0.416 nan 8.290 nan 0.000 0.533 336 Q N -1.169 118.568 119.800 -0.105 0.000 2.245 336 Q HA 0.647 4.988 4.340 0.002 0.000 0.256 336 Q C -0.735 175.090 176.000 -0.292 0.000 0.942 336 Q CA -0.560 55.223 55.803 -0.034 0.000 0.896 336 Q CB 1.280 29.999 28.738 -0.031 0.000 1.272 336 Q HN 0.376 nan 8.270 nan 0.000 0.442 337 W N 0.407 121.830 121.300 0.205 0.000 3.033 337 W HA 0.458 5.120 4.660 0.003 0.000 0.336 337 W C -0.435 176.231 176.519 0.245 0.000 1.173 337 W CA -0.537 56.949 57.345 0.234 0.000 1.185 337 W CB 1.689 31.335 29.460 0.311 0.000 1.425 337 W HN 0.550 nan 8.180 nan 0.000 0.536 338 T N -0.766 114.036 114.554 0.412 0.000 2.930 338 T HA 0.871 5.223 4.350 0.002 0.000 0.290 338 T C -1.234 173.677 174.700 0.350 0.000 1.052 338 T CA -0.797 61.473 62.100 0.283 0.000 1.017 338 T CB 2.199 71.152 68.868 0.141 0.000 1.137 338 T HN 0.623 nan 8.240 nan 0.000 0.511 339 Y N -1.353 119.003 120.300 0.094 0.000 2.677 339 Y HA 0.760 5.311 4.550 0.002 0.000 0.334 339 Y C -1.911 173.976 175.900 -0.022 0.000 1.196 339 Y CA -1.387 56.741 58.100 0.046 0.000 1.059 339 Y CB 1.174 39.708 38.460 0.123 0.000 1.315 339 Y HN 0.709 nan 8.280 nan 0.000 0.455 340 Q N 1.924 121.849 119.800 0.209 0.000 2.377 340 Q HA 0.739 5.081 4.340 0.002 0.000 0.279 340 Q C -1.633 174.498 176.000 0.219 0.000 1.049 340 Q CA -0.619 55.269 55.803 0.142 0.000 0.825 340 Q CB 3.430 32.181 28.738 0.021 0.000 1.401 340 Q HN 0.734 nan 8.270 nan 0.000 0.404 341 I N 2.315 123.006 120.570 0.202 0.000 2.509 341 I HA 0.716 4.888 4.170 0.002 0.000 0.293 341 I C -1.123 175.018 176.117 0.040 0.000 1.020 341 I CA -1.080 60.224 61.300 0.007 0.000 1.088 341 I CB 1.254 39.277 38.000 0.038 0.000 1.267 341 I HN 0.731 nan 8.210 nan 0.000 0.430 342 Y N 2.753 122.953 120.300 -0.167 0.000 2.779 342 Y HA 0.409 4.961 4.550 0.002 0.000 0.340 342 Y C -0.612 175.171 175.900 -0.195 0.000 1.252 342 Y CA -0.867 57.136 58.100 -0.163 0.000 1.072 342 Y CB 0.996 39.393 38.460 -0.105 0.000 1.343 342 Y HN 0.467 nan 8.280 nan 0.000 0.450 343 Q N -0.452 119.403 119.800 0.092 0.000 2.404 343 Q HA 0.272 4.613 4.340 0.002 0.000 0.262 343 Q C -0.819 175.253 176.000 0.120 0.000 0.846 343 Q CA 0.136 55.934 55.803 -0.009 0.000 0.978 343 Q CB 1.235 29.926 28.738 -0.078 0.000 1.156 343 Q HN 0.602 nan 8.270 nan 0.000 0.548 344 E N 1.358 121.644 120.200 0.144 0.000 2.222 344 E HA 0.356 4.708 4.350 0.002 0.000 0.267 344 E C -2.663 173.861 176.600 -0.126 0.000 0.884 344 E CA -2.495 53.922 56.400 0.027 0.000 0.764 344 E CB 1.555 31.225 29.700 -0.049 0.000 1.169 344 E HN -0.106 nan 8.360 nan 0.000 0.413 345 P HA 0.022 nan 4.420 nan 0.000 0.262 345 P C -0.541 176.426 177.300 -0.555 0.000 1.199 345 P CA 0.488 63.164 63.100 -0.706 0.000 0.763 345 P CB -0.253 31.093 31.700 -0.590 0.000 0.790 346 F N 1.475 121.222 119.950 -0.338 0.000 2.852 346 F HA -0.187 4.341 4.527 0.002 0.000 0.289 346 F C 0.457 176.132 175.800 -0.208 0.000 0.780 346 F CA 0.264 58.123 58.000 -0.235 0.000 1.431 346 F CB -1.359 37.514 39.000 -0.212 0.000 1.567 346 F HN 0.313 nan 8.300 nan 0.000 0.437 347 K N 0.955 121.312 120.400 -0.073 0.000 3.050 347 K HA 0.252 4.574 4.320 0.002 0.000 0.185 347 K C -0.560 176.040 176.600 -0.000 0.000 1.147 347 K CA -0.379 55.877 56.287 -0.052 0.000 0.916 347 K CB 0.619 33.069 32.500 -0.084 0.000 1.119 347 K HN -0.015 nan 8.250 nan 0.000 0.605 348 N N 1.521 120.246 118.700 0.043 0.000 2.518 348 N HA 0.184 4.925 4.740 0.002 0.000 0.266 348 N C 1.125 176.714 175.510 0.132 0.000 1.196 348 N CA -0.055 53.072 53.050 0.128 0.000 0.947 348 N CB 1.187 39.769 38.487 0.157 0.000 1.098 348 N HN 0.299 nan 8.380 nan 0.000 0.450 349 L N -0.145 121.181 121.223 0.172 0.000 2.664 349 L HA 0.296 4.637 4.340 0.002 0.000 0.233 349 L C 0.212 177.268 176.870 0.309 0.000 1.113 349 L CA 0.086 55.066 54.840 0.234 0.000 0.896 349 L CB 0.076 42.273 42.059 0.230 0.000 1.163 349 L HN 0.403 nan 8.230 nan 0.000 0.497 350 K N 0.786 121.343 120.400 0.263 0.000 2.609 350 K HA 0.356 4.678 4.320 0.002 0.000 0.261 350 K C -0.989 175.715 176.600 0.173 0.000 0.945 350 K CA -0.152 56.290 56.287 0.258 0.000 0.898 350 K CB 1.287 34.021 32.500 0.390 0.000 1.349 350 K HN 0.001 nan 8.250 nan 0.000 0.420 351 T N 0.106 114.695 114.554 0.058 0.000 2.916 351 T HA 0.931 5.282 4.350 0.002 0.000 0.305 351 T C -0.190 174.306 174.700 -0.340 0.000 1.119 351 T CA -0.138 61.873 62.100 -0.147 0.000 1.008 351 T CB 1.821 70.688 68.868 -0.002 0.000 1.129 351 T HN 0.812 nan 8.240 nan 0.000 0.480 352 G N 0.553 108.858 108.800 -0.825 0.000 2.682 352 G HA2 0.638 4.600 3.960 0.002 0.000 0.303 352 G HA3 0.638 4.600 3.960 0.002 0.000 0.303 352 G C -1.735 172.936 174.900 -0.382 0.000 1.341 352 G CA -1.012 43.714 45.100 -0.624 0.000 0.784 352 G HN 0.814 nan 8.290 nan 0.000 0.497 353 K N 0.214 120.628 120.400 0.023 0.000 2.984 353 K HA 0.238 4.559 4.320 0.002 0.000 0.211 353 K C -1.409 175.403 176.600 0.353 0.000 1.174 353 K CA -0.684 55.725 56.287 0.204 0.000 0.978 353 K CB 0.743 33.318 32.500 0.126 0.000 1.212 353 K HN 0.567 nan 8.250 nan 0.000 0.589 354 Y N 2.311 122.856 120.300 0.408 0.000 2.745 354 Y HA 0.148 4.699 4.550 0.002 0.000 0.335 354 Y C -0.069 176.024 175.900 0.322 0.000 1.212 354 Y CA 0.418 58.721 58.100 0.338 0.000 1.535 354 Y CB 0.347 38.984 38.460 0.295 0.000 1.220 354 Y HN 0.513 nan 8.280 nan 0.000 0.531 355 A N 7.537 130.194 122.820 -0.272 0.000 2.378 355 A HA 0.512 4.834 4.320 0.002 0.000 0.293 355 A C -0.281 177.071 177.584 -0.386 0.000 1.250 355 A CA -0.762 51.159 52.037 -0.194 0.000 0.915 355 A CB 0.264 19.220 19.000 -0.073 0.000 1.402 355 A HN 0.906 nan 8.150 nan 0.000 0.502 356 R N -0.428 120.005 120.500 -0.111 0.000 2.640 356 R HA 0.314 4.655 4.340 0.002 0.000 0.270 356 R C -0.804 175.450 176.300 -0.077 0.000 1.024 356 R CA 1.010 57.089 56.100 -0.034 0.000 1.085 356 R CB -0.302 30.017 30.300 0.031 0.000 0.963 356 R HN 1.025 nan 8.270 nan 0.000 0.426 357 M N 2.041 121.639 119.600 -0.003 0.000 2.479 357 M HA 0.255 4.736 4.480 0.002 0.000 0.192 357 M C -0.826 175.510 176.300 0.060 0.000 0.939 357 M CA -0.841 54.472 55.300 0.022 0.000 0.822 357 M CB 1.739 34.341 32.600 0.003 0.000 2.615 357 M HN 0.751 nan 8.290 nan 0.000 0.412 358 R N 0.011 120.535 120.500 0.041 0.000 4.023 358 R HA -0.177 4.165 4.340 0.002 0.000 0.368 358 R C 0.792 177.087 176.300 -0.009 0.000 1.187 358 R CA 1.574 57.684 56.100 0.016 0.000 1.089 358 R CB -2.764 27.542 30.300 0.011 0.000 1.574 358 R HN 1.168 nan 8.270 nan 0.000 0.564 359 G N 0.225 109.037 108.800 0.021 0.000 2.848 359 G HA2 0.226 4.188 3.960 0.002 0.000 0.208 359 G HA3 0.226 4.188 3.960 0.002 0.000 0.208 359 G C 1.199 176.061 174.900 -0.064 0.000 1.152 359 G CA 0.815 45.910 45.100 -0.009 0.000 0.789 359 G HN 0.945 nan 8.290 nan 0.000 0.531 360 A N 0.459 123.230 122.820 -0.080 0.000 3.420 360 A HA -0.260 4.061 4.320 0.002 0.000 0.269 360 A C 1.345 178.639 177.584 -0.484 0.000 1.122 360 A CA 2.090 53.993 52.037 -0.224 0.000 1.023 360 A CB -2.360 16.502 19.000 -0.230 0.000 1.099 360 A HN 2.415 nan 8.150 nan 0.000 0.860 361 H N -4.371 114.706 119.070 0.013 0.000 2.971 361 H HA -0.218 4.339 4.556 0.002 0.000 0.281 361 H C 0.644 175.979 175.328 0.012 0.000 1.131 361 H CA 2.902 58.964 56.048 0.025 0.000 1.166 361 H CB -2.687 27.085 29.762 0.017 0.000 1.311 361 H HN 1.637 nan 8.280 nan 0.000 0.349 362 T N -4.997 109.484 114.554 -0.121 0.000 3.016 362 T HA 0.176 4.528 4.350 0.002 0.000 0.271 362 T C 0.471 175.133 174.700 -0.064 0.000 0.968 362 T CA 0.085 62.142 62.100 -0.071 0.000 0.891 362 T CB 0.362 69.142 68.868 -0.148 0.000 1.149 362 T HN 0.442 nan 8.240 nan 0.000 0.524 363 N N 1.478 120.130 118.700 -0.080 0.000 2.564 363 N HA 0.259 5.000 4.740 0.002 0.000 0.248 363 N C -0.520 174.970 175.510 -0.033 0.000 0.986 363 N CA -0.195 52.787 53.050 -0.113 0.000 0.921 363 N CB 1.741 40.078 38.487 -0.249 0.000 1.136 363 N HN -0.070 nan 8.380 nan 0.000 0.509 364 D N 2.213 122.643 120.400 0.050 0.000 2.117 364 D HA -0.093 4.549 4.640 0.002 0.000 0.197 364 D C 1.751 178.143 176.300 0.154 0.000 0.987 364 D CA 1.204 55.321 54.000 0.195 0.000 0.829 364 D CB 0.480 41.411 40.800 0.219 0.000 0.961 364 D HN 0.372 nan 8.370 nan 0.000 0.460 365 V N 0.519 120.468 119.914 0.057 0.000 2.809 365 V HA -0.126 3.995 4.120 0.002 0.000 0.256 365 V C 2.276 178.327 176.094 -0.072 0.000 1.080 365 V CA 1.066 63.421 62.300 0.091 0.000 1.102 365 V CB -0.337 31.587 31.823 0.169 0.000 0.705 365 V HN 0.148 nan 8.190 nan 0.000 0.475 366 K N 0.082 120.271 120.400 -0.352 0.000 2.062 366 K HA -0.156 4.166 4.320 0.002 0.000 0.205 366 K C 2.251 178.711 176.600 -0.234 0.000 1.051 366 K CA 1.204 57.156 56.287 -0.559 0.000 0.941 366 K CB -0.011 32.026 32.500 -0.772 0.000 0.719 366 K HN 0.515 nan 8.250 nan 0.000 0.440 367 Q N 0.593 120.313 119.800 -0.134 0.000 1.993 367 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 367 Q C 2.165 177.908 176.000 -0.427 0.000 0.984 367 Q CA 1.538 57.276 55.803 -0.108 0.000 0.837 367 Q CB -0.255 28.585 28.738 0.170 0.000 0.902 367 Q HN 0.214 nan 8.270 nan 0.000 0.423 368 L N 0.717 121.635 121.223 -0.509 0.000 2.021 368 L HA -0.226 4.116 4.340 0.002 0.000 0.215 368 L C 2.137 178.862 176.870 -0.241 0.000 1.074 368 L CA 2.173 56.659 54.840 -0.590 0.000 0.760 368 L CB -1.011 40.924 42.059 -0.206 0.000 0.889 368 L HN 0.170 nan 8.230 nan 0.000 0.433 369 T N -0.726 113.856 114.554 0.047 0.000 2.833 369 T HA -0.174 4.178 4.350 0.002 0.000 0.269 369 T C 1.694 176.352 174.700 -0.069 0.000 1.054 369 T CA 1.669 63.890 62.100 0.202 0.000 1.135 369 T CB -0.191 68.837 68.868 0.266 0.000 0.869 369 T HN 0.490 nan 8.240 nan 0.000 0.466 370 E N 0.554 120.622 120.200 -0.220 0.000 2.158 370 E HA 0.112 4.463 4.350 0.002 0.000 0.191 370 E C 2.457 178.730 176.600 -0.545 0.000 0.982 370 E CA 0.635 56.855 56.400 -0.299 0.000 0.823 370 E CB -0.096 29.508 29.700 -0.159 0.000 0.766 370 E HN 0.452 nan 8.360 nan 0.000 0.468 371 A N 0.753 123.086 122.820 -0.812 0.000 1.873 371 A HA -0.128 4.194 4.320 0.002 0.000 0.215 371 A C 2.442 179.718 177.584 -0.514 0.000 1.186 371 A CA 0.988 52.412 52.037 -1.021 0.000 0.616 371 A CB -0.665 17.727 19.000 -1.012 0.000 0.823 371 A HN 0.108 nan 8.150 nan 0.000 0.442 372 V N 0.192 119.870 119.914 -0.394 0.000 2.255 372 V HA -0.364 3.757 4.120 0.002 0.000 0.247 372 V C 2.705 178.690 176.094 -0.181 0.000 1.051 372 V CA 2.419 64.476 62.300 -0.405 0.000 1.018 372 V CB -1.002 30.595 31.823 -0.377 0.000 0.641 372 V HN 0.648 nan 8.190 nan 0.000 0.445 373 Q N -0.371 119.325 119.800 -0.174 0.000 2.061 373 Q HA -0.312 4.029 4.340 0.002 0.000 0.204 373 Q C 2.346 178.377 176.000 0.052 0.000 0.984 373 Q CA 2.094 57.830 55.803 -0.112 0.000 0.846 373 Q CB -0.285 28.164 28.738 -0.482 0.000 0.902 373 Q HN 0.489 nan 8.270 nan 0.000 0.421 374 K N 1.235 121.583 120.400 -0.086 0.000 2.026 374 K HA -0.129 4.193 4.320 0.002 0.000 0.208 374 K C 1.703 178.320 176.600 0.029 0.000 1.048 374 K CA 1.330 57.616 56.287 -0.002 0.000 0.929 374 K CB -0.263 32.219 32.500 -0.030 0.000 0.713 374 K HN 0.182 nan 8.250 nan 0.000 0.439 375 I N 0.266 120.802 120.570 -0.056 0.000 2.394 375 I HA -0.237 3.935 4.170 0.002 0.000 0.251 375 I C 1.770 177.948 176.117 0.102 0.000 1.136 375 I CA 1.334 62.588 61.300 -0.076 0.000 1.425 375 I CB -0.455 37.460 38.000 -0.141 0.000 1.079 375 I HN 0.220 nan 8.210 nan 0.000 0.425 376 T N -0.115 114.566 114.554 0.213 0.000 2.701 376 T HA -0.150 4.201 4.350 0.002 0.000 0.263 376 T C 1.969 176.616 174.700 -0.089 0.000 1.040 376 T CA 1.925 64.090 62.100 0.109 0.000 1.147 376 T CB -0.375 68.574 68.868 0.136 0.000 0.865 376 T HN 0.295 nan 8.240 nan 0.000 0.426 377 T N 2.136 116.729 114.554 0.065 0.000 2.597 377 T HA -0.177 4.174 4.350 0.002 0.000 0.267 377 T C 1.944 176.648 174.700 0.007 0.000 1.053 377 T CA 1.696 63.867 62.100 0.119 0.000 1.165 377 T CB -0.439 68.607 68.868 0.297 0.000 0.863 377 T HN 0.534 nan 8.240 nan 0.000 0.427 378 E N 0.416 120.637 120.200 0.035 0.000 2.130 378 E HA -0.132 4.219 4.350 0.002 0.000 0.196 378 E C 2.450 178.972 176.600 -0.129 0.000 0.998 378 E CA 1.192 57.581 56.400 -0.019 0.000 0.806 378 E CB -0.211 29.518 29.700 0.048 0.000 0.738 378 E HN 0.295 nan 8.360 nan 0.000 0.459 379 S N 0.210 115.864 115.700 -0.078 0.000 2.402 379 S HA -0.079 4.393 4.470 0.002 0.000 0.229 379 S C 1.869 176.353 174.600 -0.194 0.000 1.021 379 S CA 0.597 58.783 58.200 -0.024 0.000 0.974 379 S CB -0.071 63.159 63.200 0.051 0.000 0.800 379 S HN 0.190 nan 8.310 nan 0.000 0.484 380 I N 0.730 121.096 120.570 -0.340 0.000 2.546 380 I HA -0.071 4.100 4.170 0.002 0.000 0.255 380 I C 1.966 177.801 176.117 -0.470 0.000 1.163 380 I CA 0.648 61.647 61.300 -0.502 0.000 1.457 380 I CB -0.173 37.429 38.000 -0.664 0.000 1.092 380 I HN 0.180 nan 8.210 nan 0.000 0.434 381 V N 1.017 120.669 119.914 -0.438 0.000 2.667 381 V HA -0.170 3.951 4.120 0.002 0.000 0.252 381 V C 2.108 177.970 176.094 -0.387 0.000 1.065 381 V CA 1.505 63.563 62.300 -0.403 0.000 1.083 381 V CB -0.146 31.498 31.823 -0.298 0.000 0.692 381 V HN 0.332 nan 8.190 nan 0.000 0.468 382 I N -1.836 118.355 120.570 -0.631 0.000 2.628 382 I HA -0.051 4.121 4.170 0.002 0.000 0.255 382 I C 1.800 177.222 176.117 -1.157 0.000 1.119 382 I CA 1.132 61.847 61.300 -0.975 0.000 1.448 382 I CB -0.095 36.865 38.000 -1.733 0.000 1.133 382 I HN 0.363 nan 8.210 nan 0.000 0.438 383 W N 0.623 121.511 121.300 -0.687 0.000 2.870 383 W HA 0.407 5.068 4.660 0.003 0.000 0.358 383 W C 1.227 177.184 176.519 -0.937 0.000 1.043 383 W CA 0.326 57.164 57.345 -0.845 0.000 1.692 383 W CB -0.081 28.893 29.460 -0.810 0.000 1.100 383 W HN 0.304 nan 8.180 nan 0.000 0.557 384 G N 2.785 111.005 108.800 -0.966 0.000 2.179 384 G HA2 -0.321 3.641 3.960 0.002 0.000 0.257 384 G HA3 -0.321 3.641 3.960 0.002 0.000 0.257 384 G C 0.123 174.902 174.900 -0.201 0.000 1.010 384 G CA 1.068 45.864 45.100 -0.507 0.000 0.736 384 G HN 0.388 nan 8.290 nan 0.000 0.513 385 K N -1.500 118.753 120.400 -0.245 0.000 2.568 385 K HA 0.665 4.987 4.320 0.002 0.000 0.273 385 K C -0.099 176.376 176.600 -0.208 0.000 0.951 385 K CA -0.436 55.739 56.287 -0.186 0.000 0.854 385 K CB 0.721 33.219 32.500 -0.003 0.000 1.424 385 K HN 0.440 nan 8.250 nan 0.000 0.427 386 T N -0.122 114.317 114.554 -0.192 0.000 2.899 386 T HA 0.453 4.805 4.350 0.002 0.000 0.295 386 T C -2.026 172.610 174.700 -0.106 0.000 1.033 386 T CA -1.028 60.985 62.100 -0.146 0.000 1.084 386 T CB 0.642 69.468 68.868 -0.071 0.000 0.979 386 T HN 0.529 nan 8.240 nan 0.000 0.532 387 P HA 0.446 nan 4.420 nan 0.000 0.287 387 P C -1.250 175.888 177.300 -0.269 0.000 1.279 387 P CA -0.975 61.945 63.100 -0.300 0.000 0.867 387 P CB 1.226 32.626 31.700 -0.501 0.000 1.127 388 K N 1.642 121.867 120.400 -0.291 0.000 2.285 388 K HA 0.359 4.680 4.320 0.002 0.000 0.286 388 K C -1.143 175.305 176.600 -0.255 0.000 1.072 388 K CA -0.151 56.032 56.287 -0.173 0.000 0.913 388 K CB -0.729 31.672 32.500 -0.165 0.000 1.067 388 K HN 0.162 nan 8.250 nan 0.000 0.479 389 F N 2.851 122.752 119.950 -0.081 0.000 2.371 389 F HA 0.364 4.893 4.527 0.002 0.000 0.329 389 F C 0.632 176.345 175.800 -0.145 0.000 1.107 389 F CA -0.158 57.788 58.000 -0.091 0.000 1.137 389 F CB 1.301 40.280 39.000 -0.036 0.000 1.214 389 F HN 0.328 nan 8.300 nan 0.000 0.536 390 K N 3.881 124.306 120.400 0.041 0.000 2.624 390 K HA 0.374 4.696 4.320 0.002 0.000 0.200 390 K C -1.240 175.340 176.600 -0.032 0.000 1.036 390 K CA -0.292 55.969 56.287 -0.043 0.000 1.029 390 K CB 0.761 33.246 32.500 -0.025 0.000 1.317 390 K HN 0.447 nan 8.250 nan 0.000 0.555 391 L N 3.587 124.713 121.223 -0.163 0.000 2.416 391 L HA 0.204 4.546 4.340 0.002 0.000 0.272 391 L C -1.598 175.271 176.870 -0.003 0.000 1.161 391 L CA -1.624 53.111 54.840 -0.175 0.000 0.845 391 L CB 0.147 41.886 42.059 -0.533 0.000 1.119 391 L HN 0.281 nan 8.230 nan 0.000 0.464 392 P HA 0.262 nan 4.420 nan 0.000 0.212 392 P C -0.684 176.700 177.300 0.140 0.000 1.816 392 P CA 0.103 63.276 63.100 0.122 0.000 0.944 392 P CB 0.220 32.019 31.700 0.164 0.000 1.896 393 I N -1.244 119.410 120.570 0.140 0.000 2.841 393 I HA 0.280 4.451 4.170 0.002 0.000 0.298 393 I C -0.841 175.308 176.117 0.054 0.000 1.304 393 I CA -0.841 60.539 61.300 0.133 0.000 1.019 393 I CB 2.307 40.419 38.000 0.187 0.000 1.282 393 I HN -0.245 nan 8.210 nan 0.000 0.432 394 Q N 4.786 124.577 119.800 -0.015 0.000 2.361 394 Q HA 0.021 4.362 4.340 0.002 0.000 0.276 394 Q C 0.729 176.462 176.000 -0.446 0.000 1.022 394 Q CA 0.312 56.022 55.803 -0.156 0.000 0.898 394 Q CB 0.999 29.689 28.738 -0.080 0.000 1.246 394 Q HN 0.708 nan 8.270 nan 0.000 0.410 395 K N 2.529 122.442 120.400 -0.813 0.000 2.103 395 K HA -0.222 4.099 4.320 0.002 0.000 0.207 395 K C 0.876 177.144 176.600 -0.553 0.000 1.048 395 K CA 1.731 57.217 56.287 -1.336 0.000 0.930 395 K CB 0.345 32.269 32.500 -0.960 0.000 0.716 395 K HN 0.425 nan 8.250 nan 0.000 0.444 396 E N 0.060 120.073 120.200 -0.311 0.000 2.028 396 E HA -0.112 4.240 4.350 0.002 0.000 0.191 396 E C 2.028 178.535 176.600 -0.155 0.000 0.988 396 E CA 1.922 58.209 56.400 -0.188 0.000 0.799 396 E CB -0.586 29.037 29.700 -0.129 0.000 0.755 396 E HN 0.265 nan 8.360 nan 0.000 0.447 397 T N 0.754 115.258 114.554 -0.084 0.000 2.684 397 T HA -0.204 4.148 4.350 0.002 0.000 0.267 397 T C 1.317 176.059 174.700 0.070 0.000 1.036 397 T CA 1.329 63.447 62.100 0.030 0.000 1.148 397 T CB -0.453 68.498 68.868 0.139 0.000 0.863 397 T HN 0.387 nan 8.240 nan 0.000 0.436 398 W N 2.090 123.309 121.300 -0.135 0.000 2.358 398 W HA -0.110 4.552 4.660 0.002 0.000 0.303 398 W C 1.766 178.230 176.519 -0.092 0.000 1.208 398 W CA 1.267 58.559 57.345 -0.089 0.000 1.274 398 W CB -0.181 29.191 29.460 -0.146 0.000 1.138 398 W HN 0.418 nan 8.180 nan 0.000 0.515 399 E N -0.657 119.492 120.200 -0.086 0.000 2.338 399 E HA -0.140 4.211 4.350 0.002 0.000 0.197 399 E C 1.910 178.335 176.600 -0.291 0.000 1.007 399 E CA 1.480 57.777 56.400 -0.173 0.000 0.849 399 E CB -0.115 29.502 29.700 -0.139 0.000 0.774 399 E HN 0.134 nan 8.360 nan 0.000 0.506 400 T N -0.868 113.442 114.554 -0.406 0.000 3.035 400 T HA -0.035 4.317 4.350 0.002 0.000 0.259 400 T C 0.881 175.044 174.700 -0.896 0.000 1.078 400 T CA 0.691 62.351 62.100 -0.734 0.000 1.132 400 T CB 0.001 68.282 68.868 -0.979 0.000 0.900 400 T HN 0.362 nan 8.240 nan 0.000 0.480 401 W N -0.198 120.932 121.300 -0.284 0.000 2.968 401 W HA 0.226 4.887 4.660 0.002 0.000 0.253 401 W C 2.040 178.195 176.519 -0.607 0.000 1.150 401 W CA -1.086 56.032 57.345 -0.377 0.000 1.463 401 W CB -0.197 29.186 29.460 -0.129 0.000 0.906 401 W HN 0.193 nan 8.180 nan 0.000 0.650 402 W N 2.591 123.497 121.300 -0.658 0.000 2.269 402 W HA -0.385 4.276 4.660 0.002 0.000 0.336 402 W C 1.727 177.960 176.519 -0.478 0.000 1.333 402 W CA 3.116 59.922 57.345 -0.897 0.000 1.299 402 W CB -2.014 26.491 29.460 -1.592 0.000 1.126 402 W HN -0.002 nan 8.180 nan 0.000 0.474 403 T N -0.660 112.647 114.554 -2.079 0.000 2.897 403 T HA -0.233 4.119 4.350 0.002 0.000 0.271 403 T C 1.416 175.628 174.700 -0.813 0.000 1.084 403 T CA 1.810 62.794 62.100 -1.861 0.000 1.123 403 T CB -0.576 67.135 68.868 -1.928 0.000 0.865 403 T HN 0.284 nan 8.240 nan 0.000 0.496 404 E N 0.441 120.181 120.200 -0.767 0.000 2.482 404 E HA 0.015 4.367 4.350 0.002 0.000 0.196 404 E C 0.454 176.680 176.600 -0.624 0.000 1.047 404 E CA 0.664 56.661 56.400 -0.673 0.000 0.869 404 E CB -0.094 29.087 29.700 -0.864 0.000 0.836 404 E HN 0.868 nan 8.360 nan 0.000 0.520 405 Y N -2.023 118.220 120.300 -0.095 0.000 2.626 405 Y HA 0.175 4.726 4.550 0.002 0.000 0.248 405 Y C 0.762 176.662 175.900 -0.001 0.000 1.147 405 Y CA -0.944 57.123 58.100 -0.056 0.000 1.219 405 Y CB 0.458 38.878 38.460 -0.067 0.000 1.279 405 Y HN 0.005 nan 8.280 nan 0.000 0.541 406 W N 3.317 124.563 121.300 -0.091 0.000 2.251 406 W HA 0.192 4.853 4.660 0.002 0.000 0.329 406 W C 0.054 176.535 176.519 -0.063 0.000 1.234 406 W CA 0.389 57.718 57.345 -0.025 0.000 1.228 406 W CB 1.232 30.702 29.460 0.017 0.000 1.135 406 W HN 0.265 nan 8.180 nan 0.000 0.576 407 Q N 2.783 122.271 119.800 -0.519 0.000 2.101 407 Q HA 0.180 4.522 4.340 0.002 0.000 0.236 407 Q C 0.359 176.051 176.000 -0.513 0.000 0.772 407 Q CA -0.189 55.379 55.803 -0.392 0.000 0.944 407 Q CB 1.265 29.790 28.738 -0.355 0.000 1.171 407 Q HN 0.380 nan 8.270 nan 0.000 0.463 408 A N 1.230 123.522 122.820 -0.881 0.000 2.351 408 A HA 0.259 4.581 4.320 0.002 0.000 0.257 408 A C 1.213 178.498 177.584 -0.498 0.000 1.087 408 A CA 0.247 51.708 52.037 -0.960 0.000 0.798 408 A CB 0.419 18.265 19.000 -1.924 0.000 1.033 408 A HN 0.261 nan 8.150 nan 0.000 0.488 409 T N -1.074 113.154 114.554 -0.543 0.000 3.088 409 T HA 0.059 4.411 4.350 0.002 0.000 0.259 409 T C 0.499 175.218 174.700 0.032 0.000 1.122 409 T CA 0.362 62.350 62.100 -0.186 0.000 1.095 409 T CB -0.357 68.441 68.868 -0.116 0.000 0.930 409 T HN 0.672 nan 8.240 nan 0.000 0.508 410 W N 0.668 122.170 121.300 0.337 0.000 2.594 410 W HA 0.733 5.394 4.660 0.002 0.000 0.365 410 W C -0.869 175.943 176.519 0.489 0.000 1.196 410 W CA -1.595 55.957 57.345 0.346 0.000 1.258 410 W CB 0.609 30.287 29.460 0.363 0.000 1.405 410 W HN -0.159 nan 8.180 nan 0.000 0.640 411 I N 2.404 123.399 120.570 0.707 0.000 2.571 411 I HA 0.241 4.412 4.170 0.002 0.000 0.289 411 I C -2.200 174.056 176.117 0.232 0.000 1.115 411 I CA -2.193 59.360 61.300 0.421 0.000 1.045 411 I CB 1.475 39.462 38.000 -0.021 0.000 1.238 411 I HN 0.063 nan 8.210 nan 0.000 0.424 412 P HA 0.379 nan 4.420 nan 0.000 0.279 412 P C -0.538 176.555 177.300 -0.345 0.000 1.276 412 P CA -0.431 62.730 63.100 0.101 0.000 0.801 412 P CB 1.510 33.467 31.700 0.429 0.000 1.127 413 E N -0.261 119.814 120.200 -0.207 0.000 2.283 413 E HA 0.427 4.779 4.350 0.002 0.000 0.267 413 E C -0.607 175.876 176.600 -0.194 0.000 1.045 413 E CA 0.079 56.239 56.400 -0.400 0.000 0.884 413 E CB 0.772 30.348 29.700 -0.206 0.000 1.106 413 E HN 0.489 nan 8.360 nan 0.000 0.408 414 W N -0.090 121.115 121.300 -0.158 0.000 3.146 414 W HA 0.505 5.166 4.660 0.003 0.000 0.319 414 W C -0.876 175.341 176.519 -0.504 0.000 1.258 414 W CA -0.956 56.209 57.345 -0.301 0.000 1.189 414 W CB 0.043 29.237 29.460 -0.443 0.000 1.412 414 W HN 0.466 nan 8.180 nan 0.000 0.567 415 E N 0.346 120.352 120.200 -0.323 0.000 2.446 415 E HA 0.781 5.133 4.350 0.002 0.000 0.276 415 E C -1.782 174.321 176.600 -0.829 0.000 0.969 415 E CA -1.167 54.914 56.400 -0.531 0.000 0.800 415 E CB 2.596 32.182 29.700 -0.189 0.000 1.341 415 E HN 0.291 nan 8.360 nan 0.000 0.460 416 F N 0.614 120.549 119.950 -0.023 0.000 2.482 416 F HA 0.401 4.930 4.527 0.002 0.000 0.331 416 F C -0.154 175.638 175.800 -0.014 0.000 1.115 416 F CA -1.298 56.671 58.000 -0.052 0.000 0.955 416 F CB 2.127 41.092 39.000 -0.059 0.000 1.136 416 F HN 0.284 nan 8.300 nan 0.000 0.452 417 V N 4.108 124.110 119.914 0.147 0.000 2.370 417 V HA 0.405 4.526 4.120 0.002 0.000 0.279 417 V C -0.213 175.945 176.094 0.106 0.000 1.029 417 V CA -0.303 62.059 62.300 0.103 0.000 0.870 417 V CB 1.055 32.922 31.823 0.075 0.000 0.984 417 V HN 0.865 nan 8.190 nan 0.000 0.451 418 N N 3.694 122.447 118.700 0.087 0.000 2.187 418 N HA 0.133 4.875 4.740 0.002 0.000 0.212 418 N C -0.179 175.363 175.510 0.052 0.000 1.152 418 N CA 0.042 53.133 53.050 0.068 0.000 0.872 418 N CB 0.958 39.481 38.487 0.060 0.000 1.025 418 N HN 0.706 nan 8.380 nan 0.000 0.514 419 T N 3.105 117.691 114.554 0.053 0.000 2.791 419 T HA 0.280 4.632 4.350 0.002 0.000 0.288 419 T C -2.547 172.177 174.700 0.040 0.000 0.999 419 T CA -1.214 60.912 62.100 0.043 0.000 0.952 419 T CB 2.313 71.208 68.868 0.045 0.000 0.938 419 T HN 0.009 nan 8.240 nan 0.000 0.444 420 P HA 0.165 nan 4.420 nan 0.000 0.257 420 P C -2.563 174.742 177.300 0.008 0.000 1.189 420 P CA -0.932 62.177 63.100 0.014 0.000 0.780 420 P CB -0.513 31.187 31.700 -0.000 0.000 0.772 421 P HA 0.040 nan 4.420 nan 0.000 0.268 421 P C 0.955 178.225 177.300 -0.050 0.000 1.204 421 P CA -0.296 62.813 63.100 0.015 0.000 0.768 421 P CB 0.420 32.145 31.700 0.042 0.000 0.842 422 L N 5.148 126.340 121.223 -0.052 0.000 2.291 422 L HA -0.074 4.268 4.340 0.002 0.000 0.214 422 L C 1.409 178.030 176.870 -0.416 0.000 1.120 422 L CA 1.395 56.144 54.840 -0.152 0.000 0.799 422 L CB -0.424 41.612 42.059 -0.039 0.000 0.925 422 L HN 0.300 nan 8.230 nan 0.000 0.446 423 V N -3.575 116.138 119.914 -0.334 0.000 3.337 423 V HA 0.151 4.272 4.120 0.002 0.000 0.343 423 V C 1.751 177.618 176.094 -0.379 0.000 1.302 423 V CA -0.061 61.912 62.300 -0.545 0.000 1.268 423 V CB -0.889 30.806 31.823 -0.213 0.000 1.185 423 V HN 0.241 nan 8.190 nan 0.000 0.447 424 K N 0.215 120.427 120.400 -0.314 0.000 2.589 424 K HA 0.025 4.346 4.320 0.002 0.000 0.195 424 K C 1.185 177.654 176.600 -0.218 0.000 1.040 424 K CA 1.338 57.514 56.287 -0.185 0.000 0.950 424 K CB -0.077 32.325 32.500 -0.164 0.000 0.781 424 K HN 0.648 nan 8.250 nan 0.000 0.486 425 L N -2.048 118.943 121.223 -0.385 0.000 3.066 425 L HA 0.195 4.537 4.340 0.002 0.000 0.272 425 L C 0.446 177.165 176.870 -0.252 0.000 1.101 425 L CA 0.060 54.713 54.840 -0.311 0.000 1.022 425 L CB 0.046 41.892 42.059 -0.356 0.000 1.600 425 L HN 0.136 nan 8.230 nan 0.000 0.559 426 W N -0.534 120.547 121.300 -0.365 0.000 2.721 426 W HA -0.047 4.614 4.660 0.002 0.000 0.245 426 W C 1.288 177.473 176.519 -0.557 0.000 1.276 426 W CA 0.478 57.476 57.345 -0.578 0.000 1.342 426 W CB -0.630 28.134 29.460 -1.160 0.000 1.135 426 W HN 0.266 nan 8.180 nan 0.000 0.654 427 Y N -0.173 120.094 120.300 -0.056 0.000 2.458 427 Y HA 0.068 4.620 4.550 0.002 0.000 0.254 427 Y C 1.837 177.754 175.900 0.028 0.000 1.120 427 Y CA -0.165 57.952 58.100 0.029 0.000 1.282 427 Y CB -0.592 37.893 38.460 0.041 0.000 1.109 427 Y HN -0.152 nan 8.280 nan 0.000 0.526 428 Q N 0.000 119.869 119.800 0.115 0.000 2.315 428 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 428 Q CA 0.000 55.845 55.803 0.069 0.000 1.022 428 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481