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 3kk3_1_A 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 FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDICKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSAG 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 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.137 63.100 0.061 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 I N 0.508 121.119 120.570 0.068 0.000 2.362 2 I HA 0.330 4.500 4.170 0.000 0.000 0.289 2 I C 0.647 176.816 176.117 0.088 0.000 0.994 2 I CA -0.923 60.428 61.300 0.086 0.000 1.158 2 I CB 0.768 38.810 38.000 0.070 0.000 1.315 2 I HN 0.483 nan 8.210 nan 0.000 0.451 3 S N 8.533 124.309 115.700 0.127 0.000 2.810 3 S HA 0.004 4.474 4.470 0.000 0.000 0.329 3 S C -1.485 173.203 174.600 0.146 0.000 1.231 3 S CA -0.354 57.948 58.200 0.169 0.000 1.042 3 S CB 0.279 63.605 63.200 0.210 0.000 0.756 3 S HN 0.407 nan 8.310 nan 0.000 0.504 4 P HA 0.114 nan 4.420 nan 0.000 0.239 4 P C 0.509 177.908 177.300 0.166 0.000 1.184 4 P CA 0.182 63.308 63.100 0.043 0.000 0.760 4 P CB -0.051 31.551 31.700 -0.163 0.000 0.884 5 I N -0.181 120.562 120.570 0.289 0.000 2.882 5 I HA 0.049 4.219 4.170 0.000 0.000 0.286 5 I C 0.724 176.930 176.117 0.149 0.000 1.139 5 I CA -0.548 60.928 61.300 0.293 0.000 1.379 5 I CB 0.862 38.982 38.000 0.199 0.000 1.410 5 I HN -0.141 nan 8.210 nan 0.000 0.594 6 E N 3.166 123.435 120.200 0.115 0.000 2.331 6 E HA 0.138 4.488 4.350 0.000 0.000 0.272 6 E C -0.381 176.253 176.600 0.055 0.000 1.036 6 E CA -0.581 55.865 56.400 0.077 0.000 0.864 6 E CB 0.808 30.547 29.700 0.067 0.000 1.035 6 E HN 0.657 nan 8.360 nan 0.000 0.408 7 T N -0.123 114.462 114.554 0.052 0.000 2.795 7 T HA 0.144 4.495 4.350 0.000 0.000 0.314 7 T C 0.151 174.875 174.700 0.040 0.000 1.069 7 T CA -0.859 61.268 62.100 0.044 0.000 1.071 7 T CB 0.793 69.690 68.868 0.049 0.000 0.988 7 T HN 0.148 nan 8.240 nan 0.000 0.543 8 V N 3.941 123.877 119.914 0.036 0.000 2.347 8 V HA 0.345 4.465 4.120 0.000 0.000 0.280 8 V C -2.111 174.025 176.094 0.070 0.000 1.021 8 V CA -1.957 60.370 62.300 0.044 0.000 0.847 8 V CB 0.744 32.582 31.823 0.026 0.000 0.990 8 V HN 0.839 nan 8.190 nan 0.000 0.444 9 P HA 0.157 nan 4.420 nan 0.000 0.264 9 P C -0.795 176.572 177.300 0.112 0.000 1.193 9 P CA 0.260 63.415 63.100 0.091 0.000 0.763 9 P CB 0.546 32.294 31.700 0.079 0.000 0.810 10 V N 4.389 124.368 119.914 0.109 0.000 2.709 10 V HA 0.454 4.574 4.120 0.000 0.000 0.308 10 V C -0.039 176.170 176.094 0.191 0.000 1.062 10 V CA -0.647 61.690 62.300 0.062 0.000 0.901 10 V CB 2.312 34.002 31.823 -0.222 0.000 1.003 10 V HN 0.441 nan 8.190 nan 0.000 0.425 11 K N 3.556 124.055 120.400 0.166 0.000 2.443 11 K HA 0.700 5.020 4.320 0.000 0.000 0.251 11 K C -1.275 175.494 176.600 0.282 0.000 0.972 11 K CA -0.892 55.553 56.287 0.264 0.000 0.833 11 K CB 2.926 35.500 32.500 0.123 0.000 1.317 11 K HN 0.403 nan 8.250 nan 0.000 0.441 12 L N 1.774 123.128 121.223 0.219 0.000 2.418 12 L HA 0.269 4.609 4.340 0.000 0.000 0.265 12 L C 0.552 177.435 176.870 0.021 0.000 1.143 12 L CA -0.537 54.348 54.840 0.076 0.000 0.809 12 L CB 0.298 42.257 42.059 -0.168 0.000 1.124 12 L HN 0.356 nan 8.230 nan 0.000 0.456 13 K N 1.972 122.371 120.400 -0.002 0.000 2.518 13 K HA 0.067 4.387 4.320 0.000 0.000 0.276 13 K C -2.241 174.354 176.600 -0.008 0.000 0.974 13 K CA -1.281 54.997 56.287 -0.015 0.000 0.986 13 K CB -0.187 32.304 32.500 -0.015 0.000 0.901 13 K HN 0.271 nan 8.250 nan 0.000 0.497 14 P HA -0.059 nan 4.420 nan 0.000 0.266 14 P C 0.579 177.884 177.300 0.008 0.000 1.195 14 P CA 0.668 63.772 63.100 0.006 0.000 0.768 14 P CB 0.580 32.284 31.700 0.007 0.000 0.838 15 G N 1.428 110.236 108.800 0.013 0.000 2.179 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 15 G C 0.036 174.946 174.900 0.016 0.000 0.977 15 G CA -0.094 45.017 45.100 0.017 0.000 0.641 15 G HN 0.474 nan 8.290 nan 0.000 0.533 16 M N 0.513 120.115 119.600 0.003 0.000 2.436 16 M HA 0.527 5.007 4.480 0.000 0.000 0.331 16 M C -0.314 175.969 176.300 -0.030 0.000 1.135 16 M CA -0.785 54.512 55.300 -0.005 0.000 0.987 16 M CB 1.760 34.352 32.600 -0.014 0.000 1.687 16 M HN 0.133 nan 8.290 nan 0.000 0.445 17 D N 1.098 121.501 120.400 0.006 0.000 2.478 17 D HA 0.582 5.222 4.640 0.000 0.000 0.263 17 D C 0.326 176.582 176.300 -0.074 0.000 1.153 17 D CA -0.036 53.980 54.000 0.027 0.000 1.038 17 D CB 1.279 42.193 40.800 0.190 0.000 1.120 17 D HN 0.662 nan 8.370 nan 0.000 0.564 18 G N -0.513 108.212 108.800 -0.125 0.000 2.583 18 G HA2 0.314 4.274 3.960 0.000 0.000 0.275 18 G HA3 0.314 4.274 3.960 0.000 0.000 0.275 18 G C -2.238 172.706 174.900 0.073 0.000 1.342 18 G CA -0.643 44.222 45.100 -0.392 0.000 1.030 18 G HN 0.494 nan 8.290 nan 0.000 0.520 19 P HA 0.326 nan 4.420 nan 0.000 0.288 19 P C -1.031 176.451 177.300 0.304 0.000 1.267 19 P CA -0.424 62.800 63.100 0.207 0.000 0.815 19 P CB 1.487 33.293 31.700 0.178 0.000 0.989 20 K N 2.381 122.902 120.400 0.203 0.000 2.877 20 K HA 0.346 4.666 4.320 0.000 0.000 0.176 20 K C -0.666 175.997 176.600 0.105 0.000 1.075 20 K CA -0.580 55.793 56.287 0.144 0.000 0.939 20 K CB 0.911 33.472 32.500 0.102 0.000 1.237 20 K HN 0.239 nan 8.250 nan 0.000 0.607 21 V N 2.511 122.487 119.914 0.102 0.000 2.547 21 V HA 0.265 4.385 4.120 0.000 0.000 0.299 21 V C 0.274 176.399 176.094 0.051 0.000 1.040 21 V CA -1.055 61.301 62.300 0.093 0.000 0.913 21 V CB 1.905 33.795 31.823 0.110 0.000 0.992 21 V HN 0.381 nan 8.190 nan 0.000 0.449 22 K N 3.547 123.993 120.400 0.076 0.000 2.312 22 K HA 0.272 4.592 4.320 0.000 0.000 0.287 22 K C -0.278 176.309 176.600 -0.022 0.000 1.062 22 K CA -0.594 55.724 56.287 0.052 0.000 0.934 22 K CB 1.253 33.814 32.500 0.101 0.000 1.027 22 K HN 0.570 nan 8.250 nan 0.000 0.478 23 Q N 5.377 125.119 119.800 -0.097 0.000 2.257 23 Q HA 0.008 4.348 4.340 0.000 0.000 0.273 23 Q C -0.712 175.225 176.000 -0.105 0.000 1.153 23 Q CA 0.206 55.867 55.803 -0.237 0.000 0.922 23 Q CB 0.143 28.797 28.738 -0.140 0.000 1.242 23 Q HN 0.611 nan 8.270 nan 0.000 0.409 24 W N 3.655 124.988 121.300 0.056 0.000 2.215 24 W HA 0.485 5.145 4.660 0.000 0.000 0.342 24 W C -2.227 174.322 176.519 0.049 0.000 1.237 24 W CA -2.425 54.946 57.345 0.044 0.000 1.283 24 W CB -0.769 28.711 29.460 0.035 0.000 1.131 24 W HN 0.443 nan 8.180 nan 0.000 0.606 25 P HA 0.268 nan 4.420 nan 0.000 0.269 25 P C -0.608 176.827 177.300 0.225 0.000 1.209 25 P CA 0.134 63.355 63.100 0.201 0.000 0.776 25 P CB 0.675 32.461 31.700 0.142 0.000 0.876 26 L N 0.135 121.449 121.223 0.152 0.000 2.415 26 L HA 0.473 4.813 4.340 0.000 0.000 0.256 26 L C 0.492 177.412 176.870 0.085 0.000 1.010 26 L CA -0.989 53.940 54.840 0.148 0.000 0.826 26 L CB 2.061 44.210 42.059 0.150 0.000 1.405 26 L HN 0.320 nan 8.230 nan 0.000 0.410 27 T N -3.259 111.346 114.554 0.086 0.000 2.903 27 T HA -0.009 4.341 4.350 0.000 0.000 0.314 27 T C 0.849 175.543 174.700 -0.011 0.000 1.078 27 T CA -0.073 62.059 62.100 0.053 0.000 1.114 27 T CB 1.018 69.942 68.868 0.094 0.000 0.987 27 T HN 0.834 nan 8.240 nan 0.000 0.548 28 E N 0.411 120.604 120.200 -0.013 0.000 2.268 28 E HA -0.191 4.159 4.350 0.000 0.000 0.195 28 E C 1.783 178.319 176.600 -0.106 0.000 0.995 28 E CA 1.048 57.420 56.400 -0.045 0.000 0.836 28 E CB 0.010 29.698 29.700 -0.020 0.000 0.763 28 E HN 0.919 nan 8.360 nan 0.000 0.491 29 E N 0.387 120.523 120.200 -0.106 0.000 2.208 29 E HA -0.149 4.201 4.350 0.000 0.000 0.193 29 E C 1.624 177.826 176.600 -0.663 0.000 0.988 29 E CA 0.762 57.052 56.400 -0.183 0.000 0.828 29 E CB 0.238 29.974 29.700 0.060 0.000 0.763 29 E HN 0.190 nan 8.360 nan 0.000 0.478 30 K N 0.242 120.232 120.400 -0.683 0.000 2.044 30 K HA 0.008 4.328 4.320 0.000 0.000 0.204 30 K C 2.168 178.497 176.600 -0.452 0.000 1.049 30 K CA 0.975 56.735 56.287 -0.879 0.000 0.945 30 K CB -0.099 32.187 32.500 -0.357 0.000 0.724 30 K HN 0.093 nan 8.250 nan 0.000 0.440 31 I N 1.816 122.244 120.570 -0.237 0.000 2.315 31 I HA -0.301 3.869 4.170 0.000 0.000 0.251 31 I C 2.409 178.442 176.117 -0.140 0.000 1.125 31 I CA 1.091 62.311 61.300 -0.133 0.000 1.392 31 I CB -0.164 37.793 38.000 -0.073 0.000 1.065 31 I HN 0.121 nan 8.210 nan 0.000 0.424 32 K N 1.706 121.993 120.400 -0.188 0.000 2.076 32 K HA 0.024 4.344 4.320 0.000 0.000 0.204 32 K C 2.040 178.519 176.600 -0.201 0.000 1.051 32 K CA 1.605 57.800 56.287 -0.154 0.000 0.949 32 K CB -0.479 31.943 32.500 -0.130 0.000 0.726 32 K HN 0.173 nan 8.250 nan 0.000 0.443 33 A N 0.943 123.530 122.820 -0.389 0.000 1.940 33 A HA -0.083 4.237 4.320 0.000 0.000 0.219 33 A C 2.237 179.692 177.584 -0.215 0.000 1.176 33 A CA 1.601 53.375 52.037 -0.439 0.000 0.631 33 A CB -0.654 17.639 19.000 -1.179 0.000 0.814 33 A HN 0.334 nan 8.150 nan 0.000 0.446 34 L N -0.821 120.289 121.223 -0.188 0.000 2.179 34 L HA -0.085 4.255 4.340 0.000 0.000 0.208 34 L C 2.405 179.268 176.870 -0.012 0.000 1.096 34 L CA 0.585 55.386 54.840 -0.065 0.000 0.779 34 L CB -0.318 41.718 42.059 -0.039 0.000 0.922 34 L HN 0.233 nan 8.230 nan 0.000 0.443 35 V N -0.085 119.815 119.914 -0.024 0.000 2.490 35 V HA -0.236 3.884 4.120 0.000 0.000 0.250 35 V C 2.320 178.419 176.094 0.009 0.000 1.061 35 V CA 1.574 63.883 62.300 0.016 0.000 1.064 35 V CB -0.468 31.354 31.823 -0.002 0.000 0.670 35 V HN 0.471 nan 8.190 nan 0.000 0.461 36 E N 0.090 120.280 120.200 -0.017 0.000 2.072 36 E HA -0.153 4.197 4.350 0.000 0.000 0.191 36 E C 2.208 178.813 176.600 0.008 0.000 0.985 36 E CA 1.438 57.836 56.400 -0.003 0.000 0.801 36 E CB -0.155 29.541 29.700 -0.007 0.000 0.750 36 E HN 0.565 nan 8.360 nan 0.000 0.452 37 I N 0.803 121.378 120.570 0.008 0.000 2.163 37 I HA -0.245 3.925 4.170 0.000 0.000 0.240 37 I C 2.246 178.352 176.117 -0.019 0.000 1.081 37 I CA 0.700 62.011 61.300 0.018 0.000 1.353 37 I CB -0.330 37.690 38.000 0.033 0.000 1.054 37 I HN 0.141 nan 8.210 nan 0.000 0.407 38 C N 0.760 120.040 119.300 -0.033 0.000 2.511 38 C HA -0.026 4.434 4.460 0.000 0.000 0.277 38 C C 2.593 177.486 174.990 -0.161 0.000 1.451 38 C CA 0.857 59.788 59.018 -0.145 0.000 1.735 38 C CB -1.674 26.042 27.740 -0.040 0.000 1.704 38 C HN 0.528 nan 8.230 nan 0.000 0.571 39 T N -0.265 114.261 114.554 -0.046 0.000 3.021 39 T HA -0.039 4.311 4.350 0.000 0.000 0.245 39 T C 1.817 176.501 174.700 -0.027 0.000 1.028 39 T CA 0.723 62.817 62.100 -0.011 0.000 1.139 39 T CB -0.035 68.845 68.868 0.020 0.000 0.884 39 T HN 0.346 nan 8.240 nan 0.000 0.457 40 E N 1.576 121.765 120.200 -0.017 0.000 2.107 40 E HA 0.078 4.428 4.350 0.000 0.000 0.191 40 E C 2.082 178.671 176.600 -0.019 0.000 0.982 40 E CA 1.021 57.420 56.400 -0.003 0.000 0.809 40 E CB -0.298 29.414 29.700 0.020 0.000 0.756 40 E HN 0.402 nan 8.360 nan 0.000 0.459 41 M N 0.017 119.586 119.600 -0.053 0.000 2.159 41 M HA -0.166 4.314 4.480 0.000 0.000 0.263 41 M C 2.103 178.315 176.300 -0.147 0.000 1.063 41 M CA 1.804 57.048 55.300 -0.094 0.000 1.110 41 M CB -0.345 32.155 32.600 -0.167 0.000 1.374 41 M HN 0.065 nan 8.290 nan 0.000 0.411 42 E N 0.965 121.057 120.200 -0.181 0.000 2.107 42 E HA -0.147 4.203 4.350 0.000 0.000 0.191 42 E C 1.746 178.317 176.600 -0.049 0.000 0.982 42 E CA 1.465 57.782 56.400 -0.139 0.000 0.809 42 E CB -0.163 29.481 29.700 -0.094 0.000 0.756 42 E HN 0.301 nan 8.360 nan 0.000 0.459 43 K N -0.133 120.249 120.400 -0.030 0.000 2.209 43 K HA -0.099 4.221 4.320 0.000 0.000 0.204 43 K C 0.589 177.187 176.600 -0.003 0.000 1.048 43 K CA 1.464 57.747 56.287 -0.007 0.000 0.940 43 K CB 0.068 32.569 32.500 0.002 0.000 0.729 43 K HN 0.212 nan 8.250 nan 0.000 0.451 44 E N -0.971 119.225 120.200 -0.008 0.000 2.815 44 E HA 0.138 4.488 4.350 0.000 0.000 0.211 44 E C 0.195 176.796 176.600 0.002 0.000 1.004 44 E CA 0.023 56.428 56.400 0.009 0.000 1.173 44 E CB 1.063 30.782 29.700 0.032 0.000 1.163 44 E HN 0.390 nan 8.360 nan 0.000 0.449 45 G N 1.912 110.703 108.800 -0.015 0.000 2.216 45 G HA2 -0.394 3.566 3.960 0.000 0.000 0.269 45 G HA3 -0.394 3.566 3.960 0.000 0.000 0.269 45 G C 1.249 176.135 174.900 -0.024 0.000 0.981 45 G CA 0.978 46.070 45.100 -0.013 0.000 0.658 45 G HN 0.218 nan 8.290 nan 0.000 0.539 46 K N -0.067 120.301 120.400 -0.053 0.000 2.155 46 K HA 0.142 4.462 4.320 0.000 0.000 0.203 46 K C 1.527 178.037 176.600 -0.149 0.000 1.052 46 K CA 1.487 57.719 56.287 -0.093 0.000 0.948 46 K CB -0.011 32.392 32.500 -0.161 0.000 0.728 46 K HN 0.885 nan 8.250 nan 0.000 0.448 47 I N -2.234 118.210 120.570 -0.210 0.000 2.533 47 I HA 0.346 4.516 4.170 0.000 0.000 0.290 47 I C -0.942 175.089 176.117 -0.142 0.000 1.056 47 I CA -0.773 60.367 61.300 -0.267 0.000 1.057 47 I CB 2.441 40.121 38.000 -0.532 0.000 1.240 47 I HN -0.330 nan 8.210 nan 0.000 0.423 48 S N 4.585 120.264 115.700 -0.036 0.000 2.442 48 S HA 0.318 4.789 4.470 0.000 0.000 0.297 48 S C -0.243 174.444 174.600 0.144 0.000 1.131 48 S CA -0.629 57.596 58.200 0.042 0.000 1.092 48 S CB 1.234 64.442 63.200 0.012 0.000 0.998 48 S HN 0.637 nan 8.310 nan 0.000 0.478 49 K N 3.947 124.461 120.400 0.190 0.000 2.412 49 K HA 0.245 4.565 4.320 0.000 0.000 0.281 49 K C -0.229 176.314 176.600 -0.095 0.000 1.027 49 K CA -0.047 56.231 56.287 -0.016 0.000 0.989 49 K CB 0.095 32.517 32.500 -0.129 0.000 0.935 49 K HN 0.642 nan 8.250 nan 0.000 0.475 50 I N 0.511 120.981 120.570 -0.166 0.000 2.797 50 I HA 0.579 4.749 4.170 0.000 0.000 0.307 50 I C 0.490 176.518 176.117 -0.147 0.000 1.033 50 I CA -1.231 59.993 61.300 -0.126 0.000 1.071 50 I CB 1.863 39.802 38.000 -0.103 0.000 1.255 50 I HN 0.594 nan 8.210 nan 0.000 0.445 51 G N 1.599 110.332 108.800 -0.110 0.000 2.510 51 G HA2 0.455 4.416 3.960 0.000 0.000 0.280 51 G HA3 0.455 4.416 3.960 0.000 0.000 0.280 51 G C -1.836 173.000 174.900 -0.105 0.000 1.386 51 G CA -1.017 44.020 45.100 -0.107 0.000 1.047 51 G HN 0.613 nan 8.290 nan 0.000 0.527 52 P HA 0.042 nan 4.420 nan 0.000 0.245 52 P C 0.750 177.995 177.300 -0.091 0.000 1.212 52 P CA 0.594 63.639 63.100 -0.092 0.000 0.774 52 P CB 0.386 32.038 31.700 -0.080 0.000 0.999 53 E N -0.971 119.178 120.200 -0.085 0.000 2.437 53 E HA 0.025 4.376 4.350 0.000 0.000 0.189 53 E C -0.005 176.535 176.600 -0.099 0.000 1.054 53 E CA -0.119 56.230 56.400 -0.085 0.000 0.874 53 E CB -0.726 28.935 29.700 -0.066 0.000 1.011 53 E HN 0.090 nan 8.360 nan 0.000 0.474 54 N N 2.625 121.262 118.700 -0.105 0.000 2.485 54 N HA 0.136 4.877 4.740 0.000 0.000 0.243 54 N C -1.739 173.654 175.510 -0.195 0.000 0.987 54 N CA -1.706 51.279 53.050 -0.108 0.000 0.940 54 N CB 1.661 40.122 38.487 -0.044 0.000 1.122 54 N HN -0.114 nan 8.380 nan 0.000 0.509 55 P HA -0.077 nan 4.420 nan 0.000 0.222 55 P C -0.205 176.851 177.300 -0.407 0.000 1.147 55 P CA 1.027 63.838 63.100 -0.480 0.000 0.790 55 P CB 0.140 31.431 31.700 -0.681 0.000 0.780 56 Y N 0.378 120.684 120.300 0.010 0.000 2.316 56 Y HA 0.427 4.977 4.550 0.000 0.000 0.324 56 Y C 1.011 176.924 175.900 0.021 0.000 1.267 56 Y CA -0.486 57.638 58.100 0.040 0.000 1.311 56 Y CB 0.501 39.012 38.460 0.085 0.000 1.267 56 Y HN -0.114 nan 8.280 nan 0.000 0.516 57 N N -0.633 118.191 118.700 0.206 0.000 2.710 57 N HA 0.288 5.028 4.740 0.000 0.000 0.257 57 N C -1.895 173.672 175.510 0.095 0.000 1.140 57 N CA -0.485 52.634 53.050 0.116 0.000 0.953 57 N CB 1.745 40.254 38.487 0.037 0.000 1.664 57 N HN 0.647 nan 8.380 nan 0.000 0.497 58 T N 1.956 116.541 114.554 0.052 0.000 2.893 58 T HA 0.628 4.978 4.350 0.000 0.000 0.293 58 T C -2.919 171.688 174.700 -0.154 0.000 1.027 58 T CA -1.872 60.199 62.100 -0.049 0.000 0.988 58 T CB 1.422 70.217 68.868 -0.121 0.000 1.043 58 T HN 0.233 nan 8.240 nan 0.000 0.461 59 P HA 0.234 nan 4.420 nan 0.000 0.267 59 P C -1.169 175.879 177.300 -0.419 0.000 1.205 59 P CA -0.252 62.513 63.100 -0.558 0.000 0.765 59 P CB 0.682 31.810 31.700 -0.953 0.000 0.828 60 V N 6.428 126.119 119.914 -0.372 0.000 2.380 60 V HA 0.506 4.626 4.120 0.000 0.000 0.286 60 V C -0.587 175.437 176.094 -0.116 0.000 1.015 60 V CA -0.770 61.380 62.300 -0.249 0.000 0.834 60 V CB -0.538 31.135 31.823 -0.250 0.000 1.009 60 V HN 0.419 nan 8.190 nan 0.000 0.428 61 F N 5.453 125.348 119.950 -0.091 0.000 2.294 61 F HA 1.006 5.533 4.527 0.000 0.000 0.319 61 F C 0.135 176.003 175.800 0.113 0.000 1.107 61 F CA -0.311 57.745 58.000 0.094 0.000 1.094 61 F CB 0.938 40.131 39.000 0.321 0.000 1.508 61 F HN 0.669 nan 8.300 nan 0.000 0.506 62 A N 0.778 123.795 122.820 0.328 0.000 2.589 62 A HA 0.726 5.046 4.320 0.000 0.000 0.296 62 A C -1.253 176.643 177.584 0.520 0.000 1.062 62 A CA -0.621 51.565 52.037 0.248 0.000 0.686 62 A CB 1.372 20.502 19.000 0.217 0.000 1.282 62 A HN 1.161 nan 8.150 nan 0.000 0.404 63 I N -1.526 119.287 120.570 0.405 0.000 2.752 63 I HA 0.547 4.717 4.170 0.000 0.000 0.295 63 I C -0.686 175.455 176.117 0.041 0.000 1.219 63 I CA -1.007 60.453 61.300 0.267 0.000 1.030 63 I CB 2.173 40.318 38.000 0.242 0.000 1.259 63 I HN 0.572 nan 8.210 nan 0.000 0.423 64 K N 3.018 123.236 120.400 -0.303 0.000 2.326 64 K HA 0.303 4.623 4.320 0.000 0.000 0.275 64 K C -0.545 175.948 176.600 -0.178 0.000 1.018 64 K CA -0.327 55.718 56.287 -0.403 0.000 0.962 64 K CB 0.637 32.753 32.500 -0.640 0.000 0.953 64 K HN 0.343 nan 8.250 nan 0.000 0.475 65 K N 2.850 123.173 120.400 -0.129 0.000 2.413 65 K HA 0.149 4.469 4.320 0.000 0.000 0.257 65 K C -1.326 175.229 176.600 -0.076 0.000 0.946 65 K CA -0.517 55.725 56.287 -0.076 0.000 0.823 65 K CB 0.834 33.307 32.500 -0.045 0.000 1.109 65 K HN 0.448 nan 8.250 nan 0.000 0.427 66 K N 4.272 124.631 120.400 -0.068 0.000 4.868 66 K HA -0.235 4.085 4.320 0.000 0.000 0.314 66 K C -0.980 175.584 176.600 -0.060 0.000 0.932 66 K CA 1.062 57.314 56.287 -0.059 0.000 0.998 66 K CB -1.086 31.383 32.500 -0.051 0.000 1.704 66 K HN 0.959 nan 8.250 nan 0.000 0.426 67 D N -1.524 118.837 120.400 -0.066 0.000 3.067 67 D HA -0.204 4.436 4.640 0.000 0.000 0.216 67 D C 0.566 176.831 176.300 -0.058 0.000 1.162 67 D CA 1.938 55.903 54.000 -0.059 0.000 0.960 67 D CB -0.845 39.928 40.800 -0.044 0.000 1.129 67 D HN 0.542 nan 8.370 nan 0.000 0.408 68 S N -1.860 113.800 115.700 -0.068 0.000 2.486 68 S HA 0.031 4.501 4.470 0.000 0.000 0.220 68 S C 1.082 175.637 174.600 -0.075 0.000 1.011 68 S CA 0.801 58.967 58.200 -0.057 0.000 0.921 68 S CB 0.421 63.593 63.200 -0.046 0.000 0.785 68 S HN 0.383 nan 8.310 nan 0.000 0.517 69 T N 2.119 116.596 114.554 -0.129 0.000 4.386 69 T HA -0.218 4.132 4.350 0.000 0.000 0.320 69 T C -0.063 174.516 174.700 -0.202 0.000 0.916 69 T CA 1.349 63.328 62.100 -0.202 0.000 2.028 69 T CB -1.582 67.210 68.868 -0.126 0.000 1.935 69 T HN 0.750 nan 8.240 nan 0.000 0.894 70 K N 0.113 120.434 120.400 -0.133 0.000 2.201 70 K HA 0.431 4.751 4.320 0.000 0.000 0.278 70 K C -0.146 176.412 176.600 -0.070 0.000 1.027 70 K CA -0.915 55.355 56.287 -0.029 0.000 0.909 70 K CB 0.905 33.415 32.500 0.017 0.000 1.062 70 K HN 0.200 nan 8.250 nan 0.000 0.465 71 W N 2.325 123.633 121.300 0.013 0.000 2.150 71 W HA 0.250 4.910 4.660 0.000 0.000 0.341 71 W C 0.374 176.895 176.519 0.003 0.000 1.276 71 W CA -0.510 56.845 57.345 0.017 0.000 1.238 71 W CB 0.616 30.090 29.460 0.024 0.000 1.128 71 W HN 0.361 nan 8.180 nan 0.000 0.581 72 R N 2.195 122.829 120.500 0.223 0.000 2.483 72 R HA 0.198 4.538 4.340 0.000 0.000 0.303 72 R C -0.292 176.050 176.300 0.069 0.000 0.987 72 R CA -1.303 54.862 56.100 0.109 0.000 0.881 72 R CB 1.888 32.210 30.300 0.036 0.000 1.177 72 R HN 0.403 nan 8.270 nan 0.000 0.451 73 K N 2.012 122.441 120.400 0.049 0.000 2.508 73 K HA 0.033 4.353 4.320 0.000 0.000 0.273 73 K C -0.818 175.698 176.600 -0.140 0.000 0.964 73 K CA 0.315 56.582 56.287 -0.032 0.000 0.948 73 K CB 0.348 32.853 32.500 0.008 0.000 0.917 73 K HN 0.340 nan 8.250 nan 0.000 0.512 74 L N 3.416 124.440 121.223 -0.332 0.000 2.905 74 L HA 0.269 4.609 4.340 0.000 0.000 0.260 74 L C -1.783 174.703 176.870 -0.640 0.000 0.933 74 L CA -0.351 54.193 54.840 -0.493 0.000 1.034 74 L CB 1.390 43.002 42.059 -0.745 0.000 1.550 74 L HN 0.435 nan 8.230 nan 0.000 0.480 75 V N 2.702 122.454 119.914 -0.270 0.000 2.617 75 V HA 0.481 4.601 4.120 0.000 0.000 0.298 75 V C -0.375 175.717 176.094 -0.003 0.000 1.048 75 V CA -0.547 61.596 62.300 -0.262 0.000 0.964 75 V CB 1.792 33.345 31.823 -0.450 0.000 1.004 75 V HN 0.768 nan 8.190 nan 0.000 0.466 76 D N 2.210 122.639 120.400 0.049 0.000 2.485 76 D HA 0.276 4.916 4.640 0.000 0.000 0.221 76 D C 0.024 176.385 176.300 0.101 0.000 1.112 76 D CA -0.349 53.812 54.000 0.269 0.000 0.911 76 D CB 0.290 41.367 40.800 0.462 0.000 1.019 76 D HN 0.367 nan 8.370 nan 0.000 0.516 77 F N 1.694 121.786 119.950 0.237 0.000 2.676 77 F HA 0.247 4.774 4.527 0.000 0.000 0.300 77 F C 2.265 178.205 175.800 0.234 0.000 1.160 77 F CA -0.232 57.916 58.000 0.246 0.000 1.401 77 F CB 0.041 39.230 39.000 0.314 0.000 1.037 77 F HN 0.256 nan 8.300 nan 0.000 0.522 78 R N 0.279 120.976 120.500 0.329 0.000 2.139 78 R HA -0.185 4.155 4.340 0.000 0.000 0.243 78 R C 2.078 178.514 176.300 0.225 0.000 1.145 78 R CA 1.292 57.542 56.100 0.249 0.000 0.976 78 R CB 0.007 30.426 30.300 0.197 0.000 0.866 78 R HN 0.217 nan 8.270 nan 0.000 0.449 79 E N 0.373 120.714 120.200 0.234 0.000 2.086 79 E HA -0.106 4.244 4.350 0.000 0.000 0.190 79 E C 1.953 178.687 176.600 0.224 0.000 0.975 79 E CA 0.478 56.996 56.400 0.196 0.000 0.813 79 E CB -0.131 29.673 29.700 0.172 0.000 0.768 79 E HN 0.323 nan 8.360 nan 0.000 0.457 80 L N 1.490 122.908 121.223 0.325 0.000 2.079 80 L HA -0.212 4.128 4.340 0.000 0.000 0.210 80 L C 1.815 178.928 176.870 0.404 0.000 1.081 80 L CA 1.099 56.168 54.840 0.381 0.000 0.752 80 L CB -0.158 42.260 42.059 0.599 0.000 0.896 80 L HN 0.094 nan 8.230 nan 0.000 0.433 81 N N 0.021 118.950 118.700 0.382 0.000 2.166 81 N HA -0.189 4.551 4.740 0.000 0.000 0.186 81 N C 1.671 177.268 175.510 0.146 0.000 1.019 81 N CA 1.042 54.229 53.050 0.228 0.000 0.856 81 N CB -0.193 38.384 38.487 0.151 0.000 0.993 81 N HN 0.316 nan 8.380 nan 0.000 0.426 82 K N 0.932 121.417 120.400 0.142 0.000 2.103 82 K HA -0.043 4.277 4.320 0.000 0.000 0.207 82 K C 1.776 178.423 176.600 0.077 0.000 1.048 82 K CA 0.971 57.314 56.287 0.093 0.000 0.930 82 K CB -0.028 32.527 32.500 0.092 0.000 0.716 82 K HN 0.295 nan 8.250 nan 0.000 0.444 83 R N -0.013 120.547 120.500 0.100 0.000 2.254 83 R HA 0.076 4.416 4.340 0.000 0.000 0.195 83 R C 0.726 177.073 176.300 0.079 0.000 0.957 83 R CA 0.080 56.213 56.100 0.056 0.000 1.024 83 R CB 0.113 30.419 30.300 0.011 0.000 0.952 83 R HN -0.013 nan 8.270 nan 0.000 0.484 84 T N 2.646 117.311 114.554 0.185 0.000 2.903 84 T HA -0.037 4.313 4.350 0.000 0.000 0.314 84 T C 0.412 175.112 174.700 0.000 0.000 1.078 84 T CA -0.101 62.142 62.100 0.237 0.000 1.114 84 T CB 0.803 69.903 68.868 0.387 0.000 0.987 84 T HN 0.255 nan 8.240 nan 0.000 0.548 85 Q N 2.149 121.873 119.800 -0.126 0.000 2.584 85 Q HA 0.088 4.428 4.340 0.000 0.000 0.235 85 Q C -0.595 175.112 176.000 -0.488 0.000 1.079 85 Q CA -0.458 55.163 55.803 -0.303 0.000 0.977 85 Q CB 0.433 28.930 28.738 -0.402 0.000 1.293 85 Q HN 0.462 nan 8.270 nan 0.000 0.553 86 D N 0.303 120.479 120.400 -0.373 0.000 2.357 86 D HA 0.260 4.900 4.640 0.000 0.000 0.242 86 D C -0.758 175.200 176.300 -0.570 0.000 1.153 86 D CA 0.356 54.165 54.000 -0.318 0.000 0.918 86 D CB 0.409 41.142 40.800 -0.113 0.000 1.181 86 D HN 0.359 nan 8.370 nan 0.000 0.435 87 F N -0.318 119.605 119.950 -0.045 0.000 2.611 87 F HA 0.302 4.829 4.527 0.000 0.000 0.324 87 F C -0.072 175.772 175.800 0.074 0.000 1.061 87 F CA -1.141 56.844 58.000 -0.026 0.000 0.954 87 F CB 1.862 40.779 39.000 -0.139 0.000 1.301 87 F HN 0.215 nan 8.300 nan 0.000 0.482 88 W N 3.616 124.997 121.300 0.135 0.000 2.291 88 W HA 0.281 4.941 4.660 0.000 0.000 0.312 88 W C -0.638 175.902 176.519 0.035 0.000 1.061 88 W CA -0.679 56.700 57.345 0.056 0.000 1.296 88 W CB 0.947 30.424 29.460 0.028 0.000 1.223 88 W HN 0.466 nan 8.180 nan 0.000 0.421 89 E N 3.255 123.141 120.200 -0.523 0.000 2.415 89 E HA -0.056 4.294 4.350 0.000 0.000 0.263 89 E C 1.061 177.441 176.600 -0.366 0.000 0.995 89 E CA 0.204 56.364 56.400 -0.400 0.000 0.915 89 E CB 1.709 31.162 29.700 -0.411 0.000 0.951 89 E HN 0.521 nan 8.360 nan 0.000 0.449 90 V N 0.723 120.540 119.914 -0.161 0.000 3.590 90 V HA 0.044 4.164 4.120 0.000 0.000 0.265 90 V C 0.834 176.889 176.094 -0.064 0.000 1.239 90 V CA 0.066 62.331 62.300 -0.058 0.000 1.117 90 V CB 0.036 31.851 31.823 -0.014 0.000 0.818 90 V HN 0.339 nan 8.190 nan 0.000 0.451 91 Q N 0.967 120.706 119.800 -0.101 0.000 2.344 91 Q HA 0.351 4.691 4.340 0.000 0.000 0.253 91 Q C 0.277 176.251 176.000 -0.044 0.000 1.050 91 Q CA -0.017 55.747 55.803 -0.066 0.000 0.912 91 Q CB 1.171 29.848 28.738 -0.101 0.000 1.258 91 Q HN 0.349 nan 8.270 nan 0.000 0.443 92 L N 2.551 123.775 121.223 0.001 0.000 2.513 92 L HA 0.520 4.860 4.340 0.000 0.000 0.222 92 L C 0.914 177.799 176.870 0.026 0.000 1.096 92 L CA 0.934 55.777 54.840 0.005 0.000 0.857 92 L CB -0.382 41.695 42.059 0.031 0.000 1.026 92 L HN 0.711 nan 8.230 nan 0.000 0.469 93 G N -1.144 107.694 108.800 0.063 0.000 2.430 93 G HA2 0.488 4.448 3.960 0.000 0.000 0.300 93 G HA3 0.488 4.448 3.960 0.000 0.000 0.300 93 G C -1.892 173.086 174.900 0.130 0.000 1.330 93 G CA -0.522 44.622 45.100 0.073 0.000 0.813 93 G HN -0.176 nan 8.290 nan 0.000 0.487 94 I N 2.073 122.685 120.570 0.070 0.000 2.406 94 I HA 0.419 4.589 4.170 0.000 0.000 0.290 94 I C -1.845 174.249 176.117 -0.038 0.000 0.999 94 I CA -1.994 59.296 61.300 -0.016 0.000 1.124 94 I CB 1.849 39.775 38.000 -0.122 0.000 1.289 94 I HN 0.248 nan 8.210 nan 0.000 0.441 95 P HA -0.011 nan 4.420 nan 0.000 0.264 95 P C -0.801 176.421 177.300 -0.131 0.000 1.193 95 P CA 0.279 63.426 63.100 0.079 0.000 0.763 95 P CB 0.563 32.468 31.700 0.342 0.000 0.810 96 H N 4.670 123.625 119.070 -0.192 0.000 2.469 96 H HA 0.194 4.750 4.556 0.000 0.000 0.342 96 H C -1.555 173.499 175.328 -0.457 0.000 1.115 96 H CA -2.073 53.747 56.048 -0.379 0.000 1.204 96 H CB 2.162 31.701 29.762 -0.371 0.000 1.492 96 H HN 0.174 nan 8.280 nan 0.000 0.499 97 P HA -0.138 nan 4.420 nan 0.000 0.218 97 P C 0.815 177.864 177.300 -0.418 0.000 1.146 97 P CA 1.347 63.916 63.100 -0.884 0.000 0.813 97 P CB 0.130 30.587 31.700 -2.071 0.000 0.778 98 A N -0.477 122.291 122.820 -0.086 0.000 2.218 98 A HA 0.257 4.578 4.320 0.000 0.000 0.209 98 A C 2.257 180.068 177.584 0.378 0.000 1.168 98 A CA 1.009 53.239 52.037 0.321 0.000 0.804 98 A CB -1.126 18.178 19.000 0.507 0.000 0.834 98 A HN 0.293 nan 8.150 nan 0.000 0.482 99 G N -0.944 107.875 108.800 0.031 0.000 2.939 99 G HA2 0.341 4.301 3.960 0.000 0.000 0.210 99 G HA3 0.341 4.301 3.960 0.000 0.000 0.210 99 G C 0.259 175.274 174.900 0.192 0.000 1.160 99 G CA -0.161 44.940 45.100 0.000 0.000 0.770 99 G HN 0.274 nan 8.290 nan 0.000 0.543 100 L N 1.838 123.106 121.223 0.075 0.000 2.462 100 L HA 0.240 4.580 4.340 0.000 0.000 0.272 100 L C 0.508 177.499 176.870 0.201 0.000 1.166 100 L CA -0.015 54.804 54.840 -0.034 0.000 0.880 100 L CB 0.764 42.628 42.059 -0.325 0.000 1.142 100 L HN 0.108 nan 8.230 nan 0.000 0.473 101 K N 3.437 123.934 120.400 0.161 0.000 2.144 101 K HA 0.233 4.553 4.320 0.000 0.000 0.270 101 K C -0.142 176.457 176.600 -0.002 0.000 1.005 101 K CA -0.929 55.456 56.287 0.163 0.000 0.932 101 K CB 1.018 33.608 32.500 0.149 0.000 1.021 101 K HN 0.305 nan 8.250 nan 0.000 0.462 102 K N 2.854 123.272 120.400 0.030 0.000 2.419 102 K HA -0.034 4.286 4.320 0.000 0.000 0.282 102 K C -0.430 176.143 176.600 -0.045 0.000 1.056 102 K CA 0.294 56.547 56.287 -0.056 0.000 1.035 102 K CB 0.359 32.913 32.500 0.091 0.000 0.921 102 K HN 0.262 nan 8.250 nan 0.000 0.472 103 K N 3.138 123.482 120.400 -0.093 0.000 2.185 103 K HA 0.134 4.454 4.320 0.000 0.000 0.240 103 K C 0.522 177.079 176.600 -0.071 0.000 0.983 103 K CA -0.574 55.673 56.287 -0.067 0.000 0.873 103 K CB 1.295 33.741 32.500 -0.090 0.000 1.118 103 K HN 0.446 nan 8.250 nan 0.000 0.441 104 K N 0.143 120.505 120.400 -0.062 0.000 2.186 104 K HA 0.068 4.388 4.320 0.000 0.000 0.202 104 K C -0.216 176.316 176.600 -0.114 0.000 1.052 104 K CA 0.773 57.026 56.287 -0.058 0.000 0.965 104 K CB 0.375 32.854 32.500 -0.035 0.000 0.746 104 K HN 0.369 nan 8.250 nan 0.000 0.457 105 S N 0.341 115.913 115.700 -0.214 0.000 2.594 105 S HA 0.435 4.905 4.470 0.000 0.000 0.296 105 S C -1.290 172.934 174.600 -0.627 0.000 1.124 105 S CA -0.772 57.145 58.200 -0.472 0.000 1.011 105 S CB 2.306 65.071 63.200 -0.725 0.000 1.016 105 S HN -0.025 nan 8.310 nan 0.000 0.485 106 V N 2.808 122.399 119.914 -0.538 0.000 2.735 106 V HA 0.726 4.846 4.120 0.000 0.000 0.310 106 V C -0.293 175.432 176.094 -0.614 0.000 1.061 106 V CA -0.423 61.498 62.300 -0.631 0.000 0.913 106 V CB 2.458 33.849 31.823 -0.719 0.000 1.005 106 V HN 0.883 nan 8.190 nan 0.000 0.428 107 T N 2.927 117.113 114.554 -0.612 0.000 2.912 107 T HA 0.654 5.005 4.350 0.000 0.000 0.299 107 T C -1.077 173.296 174.700 -0.545 0.000 1.052 107 T CA -0.418 61.446 62.100 -0.392 0.000 0.996 107 T CB 1.937 70.796 68.868 -0.015 0.000 1.070 107 T HN 0.371 nan 8.240 nan 0.000 0.465 108 V N 4.403 124.094 119.914 -0.371 0.000 2.540 108 V HA 0.771 4.891 4.120 0.000 0.000 0.302 108 V C -1.156 174.916 176.094 -0.035 0.000 1.035 108 V CA -0.931 61.202 62.300 -0.278 0.000 0.873 108 V CB 1.172 32.690 31.823 -0.508 0.000 0.992 108 V HN 0.752 nan 8.190 nan 0.000 0.428 109 L N 1.566 122.809 121.223 0.033 0.000 2.472 109 L HA 0.777 5.117 4.340 0.000 0.000 0.260 109 L C -0.857 176.087 176.870 0.124 0.000 0.963 109 L CA -0.605 54.303 54.840 0.112 0.000 0.829 109 L CB 1.785 43.885 42.059 0.068 0.000 1.348 109 L HN 0.359 nan 8.230 nan 0.000 0.408 110 D N 0.837 121.321 120.400 0.139 0.000 2.217 110 D HA 0.527 5.167 4.640 0.000 0.000 0.248 110 D C -0.819 175.535 176.300 0.090 0.000 1.008 110 D CA -0.316 53.757 54.000 0.121 0.000 0.914 110 D CB 3.090 43.959 40.800 0.115 0.000 1.182 110 D HN 0.403 nan 8.370 nan 0.000 0.451 111 V N 1.516 121.485 119.914 0.090 0.000 2.406 111 V HA 0.364 4.484 4.120 0.000 0.000 0.272 111 V C 0.933 177.052 176.094 0.041 0.000 1.043 111 V CA -0.541 61.814 62.300 0.091 0.000 0.915 111 V CB 1.240 33.163 31.823 0.167 0.000 0.988 111 V HN 0.571 nan 8.190 nan 0.000 0.466 112 G N 2.476 111.297 108.800 0.034 0.000 2.403 112 G HA2 0.416 4.377 3.960 0.000 0.000 0.259 112 G HA3 0.416 4.377 3.960 0.000 0.000 0.259 112 G C 0.040 174.929 174.900 -0.019 0.000 1.244 112 G CA -0.227 44.869 45.100 -0.006 0.000 0.849 112 G HN 0.922 nan 8.290 nan 0.000 0.532 113 D N 0.154 120.492 120.400 -0.103 0.000 2.737 113 D HA -0.235 4.405 4.640 0.000 0.000 0.233 113 D C 1.743 177.999 176.300 -0.073 0.000 1.155 113 D CA 1.067 54.973 54.000 -0.155 0.000 0.667 113 D CB -0.764 40.014 40.800 -0.037 0.000 1.060 113 D HN 0.653 nan 8.370 nan 0.000 0.427 114 A N -0.409 122.343 122.820 -0.113 0.000 1.869 114 A HA -0.287 4.033 4.320 0.000 0.000 0.218 114 A C 1.808 179.478 177.584 0.143 0.000 1.203 114 A CA 1.568 53.609 52.037 0.007 0.000 0.638 114 A CB -0.677 18.148 19.000 -0.293 0.000 0.831 114 A HN 0.452 nan 8.150 nan 0.000 0.450 115 Y N -1.226 118.926 120.300 -0.247 0.000 2.207 115 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 115 Y C 1.959 178.058 175.900 0.332 0.000 1.156 115 Y CA 0.504 58.606 58.100 0.003 0.000 1.182 115 Y CB -0.833 37.620 38.460 -0.012 0.000 0.979 115 Y HN 0.352 nan 8.280 nan 0.000 0.521 116 F N -1.306 118.747 119.950 0.171 0.000 2.811 116 F HA 0.060 4.587 4.527 0.000 0.000 0.301 116 F C 1.758 177.638 175.800 0.134 0.000 1.151 116 F CA 0.035 58.121 58.000 0.142 0.000 1.412 116 F CB -0.782 38.284 39.000 0.110 0.000 1.113 116 F HN -0.147 nan 8.300 nan 0.000 0.579 117 S N -0.772 115.134 115.700 0.343 0.000 2.568 117 S HA 0.257 4.727 4.470 0.000 0.000 0.232 117 S C 0.283 175.025 174.600 0.237 0.000 0.975 117 S CA 0.018 58.370 58.200 0.254 0.000 0.949 117 S CB 0.503 63.842 63.200 0.232 0.000 0.829 117 S HN -0.121 nan 8.310 nan 0.000 0.479 118 V N 3.526 123.591 119.914 0.251 0.000 2.588 118 V HA 0.426 4.546 4.120 0.000 0.000 0.304 118 V C -2.817 173.358 176.094 0.135 0.000 1.042 118 V CA -2.301 60.116 62.300 0.194 0.000 0.877 118 V CB 1.971 33.938 31.823 0.240 0.000 0.996 118 V HN -0.003 nan 8.190 nan 0.000 0.425 119 P HA 0.273 nan 4.420 nan 0.000 0.280 119 P C -0.762 176.565 177.300 0.046 0.000 1.244 119 P CA -0.409 62.734 63.100 0.072 0.000 0.784 119 P CB 0.805 32.546 31.700 0.068 0.000 0.913 120 L N 3.148 124.387 121.223 0.027 0.000 2.349 120 L HA 0.328 4.668 4.340 0.000 0.000 0.275 120 L C 0.120 177.004 176.870 0.024 0.000 1.115 120 L CA -0.456 54.380 54.840 -0.008 0.000 0.820 120 L CB -0.013 42.011 42.059 -0.058 0.000 1.135 120 L HN 0.279 nan 8.230 nan 0.000 0.445 121 D N 2.966 123.386 120.400 0.032 0.000 2.586 121 D HA -0.093 4.547 4.640 0.000 0.000 0.234 121 D C 0.870 177.225 176.300 0.093 0.000 1.132 121 D CA 0.748 54.791 54.000 0.071 0.000 0.860 121 D CB 0.738 41.594 40.800 0.094 0.000 1.159 121 D HN 0.737 nan 8.370 nan 0.000 0.490 122 E N 2.458 122.700 120.200 0.069 0.000 2.153 122 E HA -0.180 4.170 4.350 0.000 0.000 0.194 122 E C 0.873 177.498 176.600 0.042 0.000 0.988 122 E CA 1.269 57.698 56.400 0.048 0.000 0.811 122 E CB -0.002 29.718 29.700 0.033 0.000 0.746 122 E HN 0.636 nan 8.360 nan 0.000 0.466 123 D N -0.300 120.143 120.400 0.072 0.000 2.347 123 D HA -0.072 4.568 4.640 0.000 0.000 0.215 123 D C 1.115 177.450 176.300 0.059 0.000 0.976 123 D CA 0.460 54.492 54.000 0.053 0.000 0.884 123 D CB 0.015 40.868 40.800 0.088 0.000 0.915 123 D HN 0.084 nan 8.370 nan 0.000 0.526 124 F N 0.469 120.411 119.950 -0.013 0.000 2.714 124 F HA 0.243 4.770 4.527 0.000 0.000 0.294 124 F C 1.967 177.703 175.800 -0.107 0.000 1.120 124 F CA 0.036 58.057 58.000 0.034 0.000 1.398 124 F CB 0.249 39.294 39.000 0.075 0.000 1.120 124 F HN -0.304 nan 8.300 nan 0.000 0.589 125 R N 1.113 121.622 120.500 0.015 0.000 2.154 125 R HA -0.226 4.114 4.340 0.000 0.000 0.248 125 R C 2.084 178.313 176.300 -0.117 0.000 1.155 125 R CA 2.056 58.148 56.100 -0.014 0.000 0.979 125 R CB -0.233 30.070 30.300 0.005 0.000 0.869 125 R HN 0.388 nan 8.270 nan 0.000 0.452 126 K N -1.300 118.914 120.400 -0.310 0.000 2.365 126 K HA -0.116 4.204 4.320 0.000 0.000 0.199 126 K C 0.883 177.300 176.600 -0.305 0.000 1.045 126 K CA 1.140 57.257 56.287 -0.284 0.000 0.962 126 K CB -0.044 32.266 32.500 -0.317 0.000 0.759 126 K HN 0.195 nan 8.250 nan 0.000 0.469 127 Y N 2.400 122.485 120.300 -0.358 0.000 2.546 127 Y HA -0.014 4.536 4.550 0.000 0.000 0.287 127 Y C 2.015 177.845 175.900 -0.117 0.000 1.158 127 Y CA 0.900 58.699 58.100 -0.502 0.000 1.307 127 Y CB -0.200 37.741 38.460 -0.866 0.000 1.036 127 Y HN 0.267 nan 8.280 nan 0.000 0.532 128 T N -2.600 112.041 114.554 0.145 0.000 3.144 128 T HA 0.433 4.783 4.350 0.000 0.000 0.249 128 T C 0.922 175.897 174.700 0.457 0.000 1.089 128 T CA 0.018 62.371 62.100 0.421 0.000 0.989 128 T CB -0.538 68.570 68.868 0.399 0.000 0.992 128 T HN 0.196 nan 8.240 nan 0.000 0.540 129 A N 1.998 124.980 122.820 0.271 0.000 2.566 129 A HA 0.489 4.809 4.320 0.000 0.000 0.245 129 A C -0.003 177.720 177.584 0.232 0.000 1.056 129 A CA -0.342 51.805 52.037 0.183 0.000 0.757 129 A CB -0.810 18.263 19.000 0.121 0.000 0.979 129 A HN 0.769 nan 8.150 nan 0.000 0.508 130 F N 0.061 120.035 119.950 0.039 0.000 2.603 130 F HA 0.832 5.359 4.527 0.000 0.000 0.317 130 F C -0.226 175.556 175.800 -0.029 0.000 1.066 130 F CA -0.819 57.164 58.000 -0.028 0.000 0.941 130 F CB 1.617 40.581 39.000 -0.059 0.000 1.291 130 F HN 0.302 nan 8.300 nan 0.000 0.472 131 T N 3.392 117.934 114.554 -0.020 0.000 2.824 131 T HA 0.446 4.796 4.350 0.000 0.000 0.282 131 T C -0.744 173.965 174.700 0.016 0.000 0.993 131 T CA -0.449 61.577 62.100 -0.125 0.000 0.967 131 T CB 1.695 70.494 68.868 -0.115 0.000 0.960 131 T HN 0.847 nan 8.240 nan 0.000 0.441 132 I N 5.450 126.027 120.570 0.012 0.000 2.352 132 I HA 0.332 4.502 4.170 0.000 0.000 0.290 132 I C -2.127 173.987 176.117 -0.005 0.000 1.036 132 I CA -2.694 58.647 61.300 0.067 0.000 1.336 132 I CB 1.332 39.405 38.000 0.123 0.000 1.407 132 I HN 0.323 nan 8.210 nan 0.000 0.497 133 P HA 0.101 nan 4.420 nan 0.000 0.282 133 P C -0.509 176.781 177.300 -0.016 0.000 1.262 133 P CA -0.248 62.844 63.100 -0.014 0.000 0.773 133 P CB 0.898 32.599 31.700 0.003 0.000 0.879 134 S N 3.820 119.505 115.700 -0.025 0.000 2.576 134 S HA 0.002 4.472 4.470 0.000 0.000 0.272 134 S C 1.451 176.044 174.600 -0.011 0.000 1.352 134 S CA -0.675 57.511 58.200 -0.024 0.000 1.021 134 S CB 0.182 63.364 63.200 -0.029 0.000 0.887 134 S HN 0.507 nan 8.310 nan 0.000 0.542 135 I N 2.083 122.646 120.570 -0.011 0.000 2.908 135 I HA -0.171 3.999 4.170 0.000 0.000 0.271 135 I C 0.462 176.584 176.117 0.008 0.000 1.275 135 I CA 1.379 62.677 61.300 -0.003 0.000 1.446 135 I CB -1.668 36.328 38.000 -0.006 0.000 1.092 135 I HN 0.890 nan 8.210 nan 0.000 0.482 136 N N -1.221 117.483 118.700 0.006 0.000 3.632 136 N HA -0.073 4.667 4.740 0.000 0.000 0.361 136 N C 0.324 175.839 175.510 0.009 0.000 1.476 136 N CA -0.392 52.666 53.050 0.013 0.000 0.783 136 N CB -0.130 38.364 38.487 0.011 0.000 2.639 136 N HN -0.156 nan 8.380 nan 0.000 0.512 137 N N 0.857 119.562 118.700 0.009 0.000 2.309 137 N HA -0.177 4.563 4.740 0.000 0.000 0.182 137 N C 1.543 177.050 175.510 -0.005 0.000 1.018 137 N CA 1.489 54.541 53.050 0.004 0.000 0.876 137 N CB 0.169 38.660 38.487 0.006 0.000 0.972 137 N HN 0.556 nan 8.380 nan 0.000 0.434 138 E N -0.478 119.718 120.200 -0.006 0.000 2.037 138 E HA -0.197 4.153 4.350 0.000 0.000 0.214 138 E C -0.266 176.323 176.600 -0.019 0.000 1.041 138 E CA 1.406 57.800 56.400 -0.012 0.000 0.872 138 E CB -0.339 29.354 29.700 -0.011 0.000 0.785 138 E HN 0.155 nan 8.360 nan 0.000 0.476 139 T N 2.405 116.945 114.554 -0.024 0.000 2.867 139 T HA 0.362 4.712 4.350 0.000 0.000 0.282 139 T C -2.556 172.119 174.700 -0.042 0.000 1.000 139 T CA -1.405 60.674 62.100 -0.035 0.000 1.042 139 T CB 1.631 70.475 68.868 -0.040 0.000 0.973 139 T HN 0.125 nan 8.240 nan 0.000 0.465 140 P HA 0.201 nan 4.420 nan 0.000 0.265 140 P C 0.552 177.803 177.300 -0.082 0.000 1.222 140 P CA -0.062 63.000 63.100 -0.064 0.000 0.767 140 P CB 0.062 31.720 31.700 -0.069 0.000 0.801 141 G N 3.729 112.479 108.800 -0.084 0.000 2.712 141 G HA2 0.168 4.128 3.960 0.000 0.000 0.258 141 G HA3 0.168 4.128 3.960 0.000 0.000 0.258 141 G C -0.048 174.755 174.900 -0.162 0.000 1.241 141 G CA -0.703 44.336 45.100 -0.101 0.000 0.923 141 G HN 0.444 nan 8.290 nan 0.000 0.548 142 I N 0.864 121.311 120.570 -0.204 0.000 2.496 142 I HA 0.158 4.328 4.170 0.000 0.000 0.285 142 I C 0.425 176.252 176.117 -0.483 0.000 1.080 142 I CA -0.431 60.648 61.300 -0.368 0.000 1.404 142 I CB 0.654 38.392 38.000 -0.436 0.000 1.403 142 I HN 0.170 nan 8.210 nan 0.000 0.539 143 R N 5.724 125.909 120.500 -0.525 0.000 2.349 143 R HA 0.500 4.840 4.340 0.000 0.000 0.299 143 R C -1.278 174.589 176.300 -0.723 0.000 1.027 143 R CA -0.598 55.201 56.100 -0.503 0.000 0.958 143 R CB 1.083 31.193 30.300 -0.316 0.000 1.047 143 R HN 0.386 nan 8.270 nan 0.000 0.468 144 Y N 0.261 120.178 120.300 -0.639 0.000 2.534 144 Y HA 0.223 4.773 4.550 0.000 0.000 0.345 144 Y C 0.226 175.816 175.900 -0.515 0.000 1.031 144 Y CA -0.928 56.777 58.100 -0.658 0.000 1.022 144 Y CB 2.026 39.888 38.460 -0.996 0.000 1.292 144 Y HN 0.481 nan 8.280 nan 0.000 0.459 145 Q N 0.526 120.300 119.800 -0.043 0.000 2.378 145 Q HA 0.603 4.943 4.340 0.000 0.000 0.276 145 Q C -1.870 174.167 176.000 0.061 0.000 1.083 145 Q CA -1.108 54.729 55.803 0.057 0.000 0.856 145 Q CB 2.321 31.085 28.738 0.043 0.000 1.383 145 Q HN 0.607 nan 8.270 nan 0.000 0.458 146 Y N 0.979 121.348 120.300 0.116 0.000 2.323 146 Y HA 0.280 4.830 4.550 0.000 0.000 0.331 146 Y C 0.516 176.405 175.900 -0.019 0.000 1.092 146 Y CA -0.339 57.789 58.100 0.047 0.000 1.150 146 Y CB 1.531 40.016 38.460 0.041 0.000 1.200 146 Y HN 0.748 nan 8.280 nan 0.000 0.472 147 N N 1.200 119.994 118.700 0.157 0.000 2.348 147 N HA 0.053 4.794 4.740 0.000 0.000 0.183 147 N C 0.072 175.626 175.510 0.073 0.000 1.094 147 N CA 0.572 53.669 53.050 0.079 0.000 0.885 147 N CB 0.680 39.187 38.487 0.033 0.000 1.065 147 N HN 0.415 nan 8.380 nan 0.000 0.472 148 V N -1.727 118.242 119.914 0.092 0.000 3.485 148 V HA 0.517 4.637 4.120 0.000 0.000 0.293 148 V C 0.347 176.429 176.094 -0.020 0.000 1.253 148 V CA -0.996 61.339 62.300 0.059 0.000 0.991 148 V CB 0.589 32.465 31.823 0.088 0.000 1.252 148 V HN -0.180 nan 8.190 nan 0.000 0.473 149 L N 2.444 123.679 121.223 0.021 0.000 2.315 149 L HA 0.424 4.764 4.340 0.000 0.000 0.283 149 L C -2.335 174.466 176.870 -0.115 0.000 1.089 149 L CA -1.357 53.441 54.840 -0.071 0.000 0.833 149 L CB 0.879 42.892 42.059 -0.075 0.000 1.170 149 L HN 0.495 nan 8.230 nan 0.000 0.442 150 P HA 0.110 nan 4.420 nan 0.000 0.275 150 P C -0.813 176.451 177.300 -0.061 0.000 1.228 150 P CA -0.624 62.066 63.100 -0.683 0.000 0.786 150 P CB 0.652 31.705 31.700 -1.079 0.000 0.927 151 Q N 1.363 121.256 119.800 0.155 0.000 2.337 151 Q HA 0.397 4.737 4.340 0.000 0.000 0.270 151 Q C 1.261 177.400 176.000 0.232 0.000 1.002 151 Q CA 1.624 57.581 55.803 0.255 0.000 0.888 151 Q CB -0.407 28.454 28.738 0.206 0.000 1.222 151 Q HN 0.782 nan 8.270 nan 0.000 0.400 152 G N 2.651 111.587 108.800 0.228 0.000 2.159 152 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 152 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 152 G C -0.747 174.324 174.900 0.286 0.000 0.977 152 G CA 0.114 45.377 45.100 0.271 0.000 0.652 152 G HN 0.642 nan 8.290 nan 0.000 0.531 153 W N 2.044 123.248 121.300 -0.161 0.000 2.316 153 W HA 0.601 5.261 4.660 0.000 0.000 0.308 153 W C 1.264 177.687 176.519 -0.160 0.000 1.106 153 W CA -0.830 56.334 57.345 -0.301 0.000 1.262 153 W CB 0.755 29.801 29.460 -0.690 0.000 1.233 153 W HN 0.146 nan 8.180 nan 0.000 0.447 154 K N 2.900 123.005 120.400 -0.492 0.000 2.229 154 K HA -0.311 4.009 4.320 0.000 0.000 0.213 154 K C 1.513 177.578 176.600 -0.891 0.000 1.038 154 K CA 2.441 58.378 56.287 -0.584 0.000 0.936 154 K CB -0.646 31.591 32.500 -0.438 0.000 0.771 154 K HN 0.782 nan 8.250 nan 0.000 0.480 155 G N -1.249 106.474 108.800 -1.796 0.000 2.662 155 G HA2 -0.041 3.919 3.960 0.000 0.000 0.212 155 G HA3 -0.041 3.919 3.960 0.000 0.000 0.212 155 G C 1.291 175.554 174.900 -1.061 0.000 1.141 155 G CA 0.418 44.384 45.100 -1.891 0.000 0.797 155 G HN 0.289 nan 8.290 nan 0.000 0.531 156 S N 1.720 117.057 115.700 -0.604 0.000 2.368 156 S HA -0.055 4.415 4.470 0.000 0.000 0.225 156 S C -0.052 174.173 174.600 -0.625 0.000 1.030 156 S CA 1.349 59.273 58.200 -0.460 0.000 0.999 156 S CB -0.641 62.292 63.200 -0.444 0.000 0.844 156 S HN 0.285 nan 8.310 nan 0.000 0.459 157 P HA -0.092 nan 4.420 nan 0.000 0.210 157 P C 1.658 178.836 177.300 -0.203 0.000 1.189 157 P CA 1.595 64.559 63.100 -0.226 0.000 0.920 157 P CB -0.263 31.356 31.700 -0.134 0.000 0.782 158 A N -0.270 122.373 122.820 -0.295 0.000 1.881 158 A HA -0.271 4.049 4.320 0.000 0.000 0.219 158 A C 2.281 179.719 177.584 -0.243 0.000 1.215 158 A CA 2.482 54.352 52.037 -0.279 0.000 0.648 158 A CB -1.974 16.792 19.000 -0.390 0.000 0.832 158 A HN 0.146 nan 8.150 nan 0.000 0.455 159 I N -2.069 118.301 120.570 -0.333 0.000 2.423 159 I HA -0.232 3.938 4.170 0.000 0.000 0.254 159 I C 2.309 178.345 176.117 -0.135 0.000 1.151 159 I CA 1.572 62.735 61.300 -0.229 0.000 1.421 159 I CB -0.292 37.573 38.000 -0.224 0.000 1.079 159 I HN 0.510 nan 8.210 nan 0.000 0.431 160 F N 1.545 121.344 119.950 -0.251 0.000 2.187 160 F HA -0.144 4.383 4.527 0.000 0.000 0.295 160 F C 2.525 178.261 175.800 -0.106 0.000 1.091 160 F CA 1.264 59.170 58.000 -0.158 0.000 1.308 160 F CB -0.141 38.770 39.000 -0.149 0.000 1.030 160 F HN -0.030 nan 8.300 nan 0.000 0.487 161 Q N -0.440 119.344 119.800 -0.026 0.000 2.084 161 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 161 Q C 2.458 178.339 176.000 -0.199 0.000 0.978 161 Q CA 1.885 57.624 55.803 -0.107 0.000 0.844 161 Q CB -0.542 28.157 28.738 -0.064 0.000 0.898 161 Q HN 0.424 nan 8.270 nan 0.000 0.426 162 S N 0.067 115.665 115.700 -0.171 0.000 2.353 162 S HA -0.185 4.285 4.470 0.000 0.000 0.222 162 S C 2.049 176.526 174.600 -0.204 0.000 1.035 162 S CA 1.689 59.798 58.200 -0.151 0.000 1.025 162 S CB -0.209 62.922 63.200 -0.114 0.000 0.902 162 S HN 0.348 nan 8.310 nan 0.000 0.440 163 S N 1.149 116.690 115.700 -0.266 0.000 2.368 163 S HA -0.093 4.377 4.470 0.000 0.000 0.225 163 S C 1.822 176.186 174.600 -0.393 0.000 1.030 163 S CA 1.554 59.574 58.200 -0.301 0.000 0.999 163 S CB -0.480 62.544 63.200 -0.293 0.000 0.844 163 S HN 0.527 nan 8.310 nan 0.000 0.459 164 M N 2.233 121.511 119.600 -0.537 0.000 2.065 164 M HA -0.117 4.363 4.480 0.000 0.000 0.259 164 M C 2.052 178.180 176.300 -0.287 0.000 1.069 164 M CA 1.771 56.782 55.300 -0.481 0.000 1.110 164 M CB -1.589 30.698 32.600 -0.521 0.000 1.328 164 M HN 0.208 nan 8.290 nan 0.000 0.405 165 T N 0.244 114.662 114.554 -0.226 0.000 2.635 165 T HA -0.248 4.102 4.350 0.000 0.000 0.267 165 T C 1.823 176.423 174.700 -0.168 0.000 1.040 165 T CA 2.102 64.109 62.100 -0.155 0.000 1.156 165 T CB -0.387 68.410 68.868 -0.118 0.000 0.863 165 T HN 0.479 nan 8.240 nan 0.000 0.430 166 K N 0.402 120.682 120.400 -0.200 0.000 2.209 166 K HA 0.036 4.356 4.320 0.000 0.000 0.204 166 K C 2.152 178.557 176.600 -0.325 0.000 1.048 166 K CA 0.982 57.143 56.287 -0.210 0.000 0.940 166 K CB -0.217 32.167 32.500 -0.194 0.000 0.729 166 K HN 0.352 nan 8.250 nan 0.000 0.451 167 I N 0.409 120.723 120.570 -0.426 0.000 2.406 167 I HA -0.195 3.975 4.170 0.000 0.000 0.249 167 I C 1.547 177.512 176.117 -0.254 0.000 1.122 167 I CA 0.339 61.255 61.300 -0.640 0.000 1.431 167 I CB 0.061 37.662 38.000 -0.666 0.000 1.087 167 I HN 0.168 nan 8.210 nan 0.000 0.424 168 L N 0.495 121.633 121.223 -0.142 0.000 2.313 168 L HA -0.072 4.268 4.340 0.000 0.000 0.214 168 L C 2.242 179.115 176.870 0.005 0.000 1.119 168 L CA 1.365 56.192 54.840 -0.023 0.000 0.809 168 L CB -1.091 40.934 42.059 -0.057 0.000 0.933 168 L HN 0.264 nan 8.230 nan 0.000 0.449 169 E N 0.179 120.353 120.200 -0.043 0.000 2.033 169 E HA -0.228 4.122 4.350 0.000 0.000 0.199 169 E C -0.521 176.076 176.600 -0.005 0.000 1.011 169 E CA 1.701 58.085 56.400 -0.027 0.000 0.815 169 E CB -0.551 29.120 29.700 -0.049 0.000 0.755 169 E HN 0.242 nan 8.360 nan 0.000 0.451 170 P HA -0.216 nan 4.420 nan 0.000 0.217 170 P C 1.138 178.389 177.300 -0.082 0.000 1.162 170 P CA 1.442 64.548 63.100 0.010 0.000 0.901 170 P CB -0.238 31.554 31.700 0.154 0.000 0.793 171 F N -0.239 119.510 119.950 -0.335 0.000 2.134 171 F HA -0.159 4.368 4.527 0.000 0.000 0.299 171 F C 2.468 178.168 175.800 -0.167 0.000 1.097 171 F CA 1.434 59.233 58.000 -0.334 0.000 1.264 171 F CB -0.230 38.532 39.000 -0.397 0.000 1.001 171 F HN -0.289 nan 8.300 nan 0.000 0.479 172 R N 0.236 120.809 120.500 0.122 0.000 2.081 172 R HA -0.147 4.193 4.340 0.000 0.000 0.235 172 R C 2.285 178.566 176.300 -0.032 0.000 1.131 172 R CA 1.289 57.431 56.100 0.069 0.000 0.960 172 R CB -0.148 30.179 30.300 0.045 0.000 0.856 172 R HN 0.074 nan 8.270 nan 0.000 0.436 173 K N 0.660 121.030 120.400 -0.049 0.000 2.034 173 K HA -0.214 4.106 4.320 0.000 0.000 0.214 173 K C 1.955 178.492 176.600 -0.105 0.000 1.051 173 K CA 1.570 57.820 56.287 -0.063 0.000 0.931 173 K CB -0.345 32.125 32.500 -0.051 0.000 0.715 173 K HN 0.368 nan 8.250 nan 0.000 0.446 174 Q N 0.241 119.934 119.800 -0.178 0.000 2.378 174 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 174 Q C 0.068 175.902 176.000 -0.277 0.000 0.954 174 Q CA 0.507 56.170 55.803 -0.233 0.000 0.901 174 Q CB 0.198 28.749 28.738 -0.312 0.000 0.981 174 Q HN 0.342 nan 8.270 nan 0.000 0.483 175 N N 0.698 119.225 118.700 -0.288 0.000 2.696 175 N HA 0.131 4.871 4.740 0.000 0.000 0.308 175 N C -2.246 173.213 175.510 -0.084 0.000 1.915 175 N CA -0.894 52.018 53.050 -0.231 0.000 0.906 175 N CB 1.117 39.381 38.487 -0.373 0.000 1.284 175 N HN 0.084 nan 8.380 nan 0.000 0.488 176 P HA -0.090 nan 4.420 nan 0.000 0.226 176 P C 0.214 177.509 177.300 -0.009 0.000 1.146 176 P CA 1.288 64.370 63.100 -0.030 0.000 0.773 176 P CB 0.454 32.134 31.700 -0.032 0.000 0.772 177 D N -1.258 119.135 120.400 -0.011 0.000 2.433 177 D HA 0.109 4.749 4.640 0.000 0.000 0.211 177 D C 0.675 176.987 176.300 0.021 0.000 1.114 177 D CA -0.093 53.910 54.000 0.005 0.000 0.837 177 D CB 0.687 41.485 40.800 -0.002 0.000 0.984 177 D HN 0.158 nan 8.370 nan 0.000 0.505 178 I N 2.276 122.865 120.570 0.030 0.000 2.396 178 I HA 0.060 4.230 4.170 0.000 0.000 0.289 178 I C 0.344 176.497 176.117 0.061 0.000 1.056 178 I CA -0.292 61.045 61.300 0.061 0.000 1.365 178 I CB 1.274 39.361 38.000 0.144 0.000 1.407 178 I HN -0.266 nan 8.210 nan 0.000 0.509 179 V N 8.962 128.906 119.914 0.051 0.000 2.407 179 V HA 0.456 4.576 4.120 0.000 0.000 0.278 179 V C -0.073 176.066 176.094 0.075 0.000 1.037 179 V CA -0.386 61.955 62.300 0.068 0.000 0.900 179 V CB 1.240 33.137 31.823 0.124 0.000 0.983 179 V HN 0.486 nan 8.190 nan 0.000 0.459 180 I N 7.714 128.317 120.570 0.055 0.000 2.410 180 I HA 0.356 4.526 4.170 0.000 0.000 0.286 180 I C -1.169 175.006 176.117 0.097 0.000 1.009 180 I CA -0.579 60.762 61.300 0.067 0.000 1.111 180 I CB 1.547 39.549 38.000 0.004 0.000 1.262 180 I HN 0.550 nan 8.210 nan 0.000 0.443 181 Y N 5.015 125.406 120.300 0.152 0.000 2.316 181 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 181 Y C 0.513 176.552 175.900 0.231 0.000 1.083 181 Y CA 0.081 58.293 58.100 0.186 0.000 1.206 181 Y CB 1.074 39.626 38.460 0.153 0.000 1.195 181 Y HN 0.465 nan 8.280 nan 0.000 0.497 182 Q N 5.247 125.235 119.800 0.314 0.000 2.464 182 Q HA 0.194 4.534 4.340 0.000 0.000 0.256 182 Q C -2.139 174.035 176.000 0.290 0.000 1.020 182 Q CA -0.690 55.257 55.803 0.240 0.000 0.716 182 Q CB 0.679 29.472 28.738 0.092 0.000 1.230 182 Q HN 0.786 nan 8.270 nan 0.000 0.494 183 Y N 5.252 125.685 120.300 0.221 0.000 2.345 183 Y HA 0.249 4.799 4.550 0.000 0.000 0.331 183 Y C 0.587 176.569 175.900 0.137 0.000 0.959 183 Y CA -0.327 57.864 58.100 0.152 0.000 1.204 183 Y CB 0.853 39.375 38.460 0.105 0.000 1.135 183 Y HN 0.951 nan 8.280 nan 0.000 0.477 184 M N 2.416 121.853 119.600 -0.271 0.000 7.319 184 M HA -0.409 4.071 4.480 0.000 0.000 0.321 184 M C 0.752 177.202 176.300 0.250 0.000 0.480 184 M CA 2.729 58.018 55.300 -0.018 0.000 1.311 184 M CB -0.975 31.540 32.600 -0.141 0.000 0.421 184 M HN 0.756 nan 8.290 nan 0.000 0.811 185 D N -0.398 120.092 120.400 0.151 0.000 2.328 185 D HA 0.245 4.885 4.640 0.000 0.000 0.221 185 D C -0.226 176.177 176.300 0.172 0.000 1.072 185 D CA 0.320 54.438 54.000 0.198 0.000 0.850 185 D CB -0.701 40.105 40.800 0.010 0.000 0.922 185 D HN 0.523 nan 8.370 nan 0.000 0.516 186 D N 0.161 120.684 120.400 0.205 0.000 2.256 186 D HA 0.396 5.036 4.640 0.000 0.000 0.250 186 D C -0.726 175.745 176.300 0.286 0.000 1.093 186 D CA -0.343 53.809 54.000 0.254 0.000 0.882 186 D CB 0.942 41.930 40.800 0.313 0.000 1.185 186 D HN 0.019 nan 8.370 nan 0.000 0.437 187 L N 3.822 125.190 121.223 0.242 0.000 2.406 187 L HA 0.325 4.665 4.340 0.000 0.000 0.272 187 L C -1.184 175.777 176.870 0.153 0.000 0.980 187 L CA -1.198 53.758 54.840 0.194 0.000 0.831 187 L CB 1.456 43.561 42.059 0.077 0.000 1.253 187 L HN 0.442 nan 8.230 nan 0.000 0.406 188 Y N 4.341 124.630 120.300 -0.017 0.000 2.330 188 Y HA 0.677 5.227 4.550 0.000 0.000 0.336 188 Y C -0.935 174.854 175.900 -0.186 0.000 1.036 188 Y CA -0.628 57.286 58.100 -0.311 0.000 1.125 188 Y CB 1.478 39.449 38.460 -0.816 0.000 1.194 188 Y HN 0.224 nan 8.280 nan 0.000 0.469 189 V N 5.620 125.122 119.914 -0.686 0.000 2.577 189 V HA 0.775 4.895 4.120 0.000 0.000 0.303 189 V C -0.078 175.647 176.094 -0.616 0.000 1.042 189 V CA -0.447 61.579 62.300 -0.456 0.000 0.872 189 V CB 1.410 33.070 31.823 -0.272 0.000 0.998 189 V HN 1.044 nan 8.190 nan 0.000 0.423 190 G N 2.369 110.930 108.800 -0.398 0.000 2.638 190 G HA2 0.814 4.774 3.960 0.000 0.000 0.302 190 G HA3 0.814 4.774 3.960 0.000 0.000 0.302 190 G C -0.777 174.092 174.900 -0.052 0.000 1.365 190 G CA -0.259 44.656 45.100 -0.307 0.000 0.987 190 G HN 1.033 nan 8.290 nan 0.000 0.495 191 S N -0.186 115.517 115.700 0.005 0.000 2.607 191 S HA 0.520 4.990 4.470 0.000 0.000 0.273 191 S C -1.276 173.334 174.600 0.017 0.000 1.148 191 S CA -0.895 57.341 58.200 0.060 0.000 0.833 191 S CB 2.433 65.737 63.200 0.172 0.000 1.130 191 S HN 0.328 nan 8.310 nan 0.000 0.470 192 D N 1.412 121.826 120.400 0.023 0.000 3.168 192 D HA 0.400 5.040 4.640 0.000 0.000 0.255 192 D C -0.383 175.929 176.300 0.020 0.000 1.314 192 D CA 0.155 54.160 54.000 0.009 0.000 0.900 192 D CB -0.135 40.671 40.800 0.010 0.000 1.072 192 D HN 0.390 nan 8.370 nan 0.000 0.487 193 L N 0.083 121.327 121.223 0.035 0.000 2.301 193 L HA 0.368 4.708 4.340 0.000 0.000 0.264 193 L C 0.340 177.230 176.870 0.033 0.000 1.016 193 L CA -1.182 53.689 54.840 0.052 0.000 0.821 193 L CB 1.602 43.725 42.059 0.106 0.000 1.346 193 L HN -0.217 nan 8.230 nan 0.000 0.429 194 E N 1.231 121.454 120.200 0.039 0.000 2.354 194 E HA 0.052 4.402 4.350 0.000 0.000 0.269 194 E C 1.128 177.763 176.600 0.060 0.000 1.036 194 E CA -0.387 56.032 56.400 0.031 0.000 0.876 194 E CB 0.609 30.326 29.700 0.029 0.000 1.009 194 E HN 0.407 nan 8.360 nan 0.000 0.416 195 I N 0.848 121.442 120.570 0.040 0.000 2.145 195 I HA -0.252 3.918 4.170 0.000 0.000 0.244 195 I C 1.735 177.924 176.117 0.120 0.000 1.075 195 I CA 2.120 63.465 61.300 0.075 0.000 1.332 195 I CB -2.043 35.986 38.000 0.048 0.000 1.033 195 I HN 0.599 nan 8.210 nan 0.000 0.410 196 G N 0.577 109.422 108.800 0.075 0.000 2.681 196 G HA2 -0.386 3.574 3.960 0.000 0.000 0.220 196 G HA3 -0.386 3.574 3.960 0.000 0.000 0.220 196 G C 1.675 176.617 174.900 0.070 0.000 1.210 196 G CA 1.430 46.569 45.100 0.065 0.000 0.783 196 G HN 0.650 nan 8.290 nan 0.000 0.609 197 Q N -0.796 119.045 119.800 0.068 0.000 2.137 197 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 197 Q C 2.244 178.282 176.000 0.063 0.000 0.960 197 Q CA 1.358 57.193 55.803 0.053 0.000 0.847 197 Q CB -0.172 28.591 28.738 0.041 0.000 0.915 197 Q HN 0.792 nan 8.270 nan 0.000 0.448 198 H N 0.532 119.606 119.070 0.007 0.000 2.289 198 H HA -0.118 4.438 4.556 0.000 0.000 0.296 198 H C 1.996 177.329 175.328 0.010 0.000 1.091 198 H CA 2.257 58.306 56.048 0.001 0.000 1.274 198 H CB 0.137 29.891 29.762 -0.013 0.000 1.364 198 H HN 0.091 nan 8.280 nan 0.000 0.490 199 R N -0.571 119.986 120.500 0.095 0.000 2.117 199 R HA -0.129 4.211 4.340 0.000 0.000 0.243 199 R C 2.338 178.625 176.300 -0.021 0.000 1.143 199 R CA 1.787 57.913 56.100 0.044 0.000 0.968 199 R CB -0.582 29.778 30.300 0.100 0.000 0.863 199 R HN 0.452 nan 8.270 nan 0.000 0.444 200 T N 1.000 115.553 114.554 -0.002 0.000 2.708 200 T HA -0.136 4.214 4.350 0.000 0.000 0.266 200 T C 1.742 176.442 174.700 -0.000 0.000 1.037 200 T CA 1.340 63.444 62.100 0.006 0.000 1.146 200 T CB -0.117 68.760 68.868 0.014 0.000 0.865 200 T HN 0.051 nan 8.240 nan 0.000 0.435 201 K N 0.793 121.176 120.400 -0.029 0.000 2.113 201 K HA -0.021 4.299 4.320 0.000 0.000 0.208 201 K C 1.980 178.605 176.600 0.040 0.000 1.047 201 K CA 0.899 57.200 56.287 0.024 0.000 0.928 201 K CB -0.551 31.930 32.500 -0.032 0.000 0.716 201 K HN 0.243 nan 8.250 nan 0.000 0.446 202 I N 1.205 121.705 120.570 -0.116 0.000 2.163 202 I HA -0.201 3.969 4.170 0.000 0.000 0.240 202 I C 1.730 177.823 176.117 -0.040 0.000 1.081 202 I CA 1.357 62.580 61.300 -0.130 0.000 1.353 202 I CB -0.975 36.927 38.000 -0.163 0.000 1.054 202 I HN 0.235 nan 8.210 nan 0.000 0.407 203 E N 0.551 120.750 120.200 -0.002 0.000 2.209 203 E HA -0.249 4.101 4.350 0.000 0.000 0.196 203 E C 1.956 178.596 176.600 0.066 0.000 0.993 203 E CA 0.886 57.303 56.400 0.029 0.000 0.819 203 E CB -0.312 29.408 29.700 0.034 0.000 0.745 203 E HN 0.564 nan 8.360 nan 0.000 0.477 204 E N 0.402 120.665 120.200 0.104 0.000 2.208 204 E HA -0.023 4.327 4.350 0.000 0.000 0.193 204 E C 2.062 178.849 176.600 0.312 0.000 0.988 204 E CA 0.131 56.653 56.400 0.202 0.000 0.828 204 E CB 0.072 29.904 29.700 0.221 0.000 0.763 204 E HN 0.153 nan 8.360 nan 0.000 0.478 205 L N 0.300 121.593 121.223 0.116 0.000 2.072 205 L HA -0.090 4.251 4.340 0.000 0.000 0.205 205 L C 2.161 179.003 176.870 -0.048 0.000 1.079 205 L CA 1.058 55.730 54.840 -0.279 0.000 0.752 205 L CB -0.034 41.650 42.059 -0.625 0.000 0.906 205 L HN 0.090 nan 8.230 nan 0.000 0.436 206 R N -0.827 119.672 120.500 -0.002 0.000 2.189 206 R HA -0.121 4.219 4.340 0.000 0.000 0.218 206 R C 2.109 178.455 176.300 0.078 0.000 1.074 206 R CA 0.874 56.993 56.100 0.031 0.000 0.991 206 R CB -0.091 30.223 30.300 0.023 0.000 0.883 206 R HN 0.525 nan 8.270 nan 0.000 0.457 207 Q N -0.680 119.186 119.800 0.110 0.000 2.096 207 Q HA -0.155 4.185 4.340 0.000 0.000 0.197 207 Q C 1.811 177.915 176.000 0.173 0.000 0.964 207 Q CA 1.331 57.205 55.803 0.119 0.000 0.838 207 Q CB -0.143 28.666 28.738 0.118 0.000 0.906 207 Q HN 0.412 nan 8.270 nan 0.000 0.444 208 H N 0.512 119.674 119.070 0.154 0.000 2.352 208 H HA -0.138 4.418 4.556 0.000 0.000 0.299 208 H C 1.626 177.130 175.328 0.294 0.000 1.097 208 H CA 1.338 57.535 56.048 0.249 0.000 1.311 208 H CB 0.026 29.975 29.762 0.311 0.000 1.377 208 H HN 0.084 nan 8.280 nan 0.000 0.504 209 L N -0.206 121.121 121.223 0.172 0.000 2.046 209 L HA -0.100 4.240 4.340 0.000 0.000 0.208 209 L C 2.486 179.419 176.870 0.106 0.000 1.077 209 L CA 1.216 56.120 54.840 0.106 0.000 0.747 209 L CB -1.248 40.854 42.059 0.072 0.000 0.896 209 L HN 0.371 nan 8.230 nan 0.000 0.432 210 L N -0.475 120.796 121.223 0.080 0.000 2.056 210 L HA -0.146 4.195 4.340 0.000 0.000 0.207 210 L C 2.621 179.498 176.870 0.012 0.000 1.078 210 L CA 1.472 56.343 54.840 0.052 0.000 0.749 210 L CB -0.387 41.698 42.059 0.043 0.000 0.901 210 L HN 0.139 nan 8.230 nan 0.000 0.433 211 R N -1.912 118.568 120.500 -0.034 0.000 2.303 211 R HA -0.186 4.154 4.340 0.000 0.000 0.225 211 R C 0.926 177.004 176.300 -0.371 0.000 1.114 211 R CA 1.461 57.446 56.100 -0.192 0.000 1.007 211 R CB -0.299 29.862 30.300 -0.232 0.000 0.861 211 R HN 0.456 nan 8.270 nan 0.000 0.471 212 W N -0.833 120.391 121.300 -0.125 0.000 3.123 212 W HA 0.274 4.934 4.660 0.000 0.000 0.383 212 W C 0.921 177.412 176.519 -0.047 0.000 1.102 212 W CA 0.336 57.614 57.345 -0.112 0.000 1.865 212 W CB 0.965 30.311 29.460 -0.189 0.000 1.111 212 W HN 0.155 nan 8.180 nan 0.000 0.621 213 G N 0.923 109.796 108.800 0.122 0.000 2.132 213 G HA2 -0.281 3.679 3.960 0.000 0.000 0.234 213 G HA3 -0.281 3.679 3.960 0.000 0.000 0.234 213 G C -0.263 174.716 174.900 0.132 0.000 0.989 213 G CA -0.307 44.860 45.100 0.112 0.000 0.676 213 G HN 0.157 nan 8.290 nan 0.000 0.522 214 L N 2.025 123.328 121.223 0.133 0.000 2.295 214 L HA 0.408 4.748 4.340 0.000 0.000 0.281 214 L C 0.360 177.288 176.870 0.096 0.000 1.018 214 L CA -0.683 54.233 54.840 0.127 0.000 0.841 214 L CB 1.481 43.618 42.059 0.130 0.000 1.218 214 L HN 0.074 nan 8.230 nan 0.000 0.424 215 T N 0.932 115.538 114.554 0.086 0.000 2.884 215 T HA 0.227 4.577 4.350 0.000 0.000 0.298 215 T C 0.523 175.260 174.700 0.062 0.000 0.998 215 T CA -0.187 61.952 62.100 0.066 0.000 1.124 215 T CB 0.746 69.647 68.868 0.056 0.000 0.931 215 T HN 0.542 nan 8.240 nan 0.000 0.531 216 T N 3.178 117.764 114.554 0.054 0.000 3.149 216 T HA 0.401 4.751 4.350 0.000 0.000 0.373 216 T C -2.394 172.336 174.700 0.050 0.000 1.364 216 T CA -1.676 60.456 62.100 0.053 0.000 1.110 216 T CB 0.396 69.291 68.868 0.045 0.000 1.127 216 T HN 0.268 nan 8.240 nan 0.000 0.576 217 P HA 0.164 nan 4.420 nan 0.000 0.282 217 P C -0.463 176.865 177.300 0.047 0.000 1.273 217 P CA -0.151 62.973 63.100 0.040 0.000 0.809 217 P CB 0.353 32.071 31.700 0.031 0.000 1.246 218 D N -1.309 119.115 120.400 0.040 0.000 2.795 218 D HA 0.091 4.731 4.640 0.000 0.000 0.335 218 D C -0.204 176.116 176.300 0.033 0.000 1.262 218 D CA -0.222 53.805 54.000 0.045 0.000 0.885 218 D CB -0.327 40.496 40.800 0.037 0.000 1.047 218 D HN 0.290 nan 8.370 nan 0.000 0.500 219 K N 0.466 120.892 120.400 0.043 0.000 2.765 219 K HA 0.150 4.470 4.320 0.000 0.000 0.246 219 K C -0.015 176.667 176.600 0.137 0.000 1.254 219 K CA -0.628 55.684 56.287 0.042 0.000 1.219 219 K CB 0.678 33.201 32.500 0.038 0.000 1.747 219 K HN -0.061 nan 8.250 nan 0.000 0.372 220 K N 2.408 122.894 120.400 0.143 0.000 2.316 220 K HA 0.110 4.430 4.320 0.000 0.000 0.267 220 K C -1.132 175.644 176.600 0.294 0.000 1.025 220 K CA -0.722 55.704 56.287 0.230 0.000 0.896 220 K CB 0.491 33.075 32.500 0.140 0.000 1.124 220 K HN 0.384 nan 8.250 nan 0.000 0.451 221 H N 2.801 121.978 119.070 0.179 0.000 3.232 221 H HA 0.056 4.612 4.556 0.000 0.000 0.254 221 H C 0.010 175.533 175.328 0.324 0.000 1.213 221 H CA -0.070 56.129 56.048 0.251 0.000 1.503 221 H CB 0.104 30.133 29.762 0.444 0.000 1.563 221 H HN 0.468 nan 8.280 nan 0.000 0.490 222 Q N 2.304 122.291 119.800 0.311 0.000 2.227 222 Q HA 0.114 4.454 4.340 0.000 0.000 0.245 222 Q C 0.147 176.281 176.000 0.224 0.000 0.926 222 Q CA -1.072 54.882 55.803 0.251 0.000 0.895 222 Q CB 0.867 29.695 28.738 0.150 0.000 1.230 222 Q HN 0.709 nan 8.270 nan 0.000 0.450 223 K N 2.503 123.035 120.400 0.220 0.000 4.082 223 K HA -0.266 4.054 4.320 0.000 0.000 0.273 223 K C -0.874 175.709 176.600 -0.029 0.000 0.774 223 K CA 1.488 57.843 56.287 0.114 0.000 0.637 223 K CB -0.642 31.901 32.500 0.070 0.000 1.857 223 K HN 0.711 nan 8.250 nan 0.000 0.421 224 E N 1.740 121.780 120.200 -0.267 0.000 4.230 224 E HA 0.208 4.558 4.350 0.000 0.000 0.218 224 E C -2.679 173.300 176.600 -1.034 0.000 1.140 224 E CA -1.697 54.428 56.400 -0.459 0.000 1.405 224 E CB 0.825 30.405 29.700 -0.200 0.000 1.193 224 E HN 0.199 nan 8.360 nan 0.000 0.423 225 P HA 0.119 nan 4.420 nan 0.000 0.268 225 P C -2.555 174.582 177.300 -0.272 0.000 1.205 225 P CA -0.839 61.904 63.100 -0.595 0.000 0.771 225 P CB 0.120 31.721 31.700 -0.165 0.000 0.858 226 P HA 0.166 nan 4.420 nan 0.000 0.276 226 P C -0.763 176.421 177.300 -0.192 0.000 1.243 226 P CA 0.143 63.093 63.100 -0.251 0.000 0.768 226 P CB 0.134 31.735 31.700 -0.165 0.000 0.856 227 F N 2.125 122.117 119.950 0.069 0.000 2.412 227 F HA 0.260 4.787 4.527 0.000 0.000 0.348 227 F C 0.810 176.741 175.800 0.218 0.000 1.102 227 F CA -0.481 57.621 58.000 0.170 0.000 1.196 227 F CB 0.537 39.560 39.000 0.037 0.000 1.144 227 F HN -0.024 nan 8.300 nan 0.000 0.541 228 L N 3.177 124.730 121.223 0.550 0.000 2.262 228 L HA 0.273 4.614 4.340 0.000 0.000 0.288 228 L C -1.245 175.884 176.870 0.432 0.000 1.035 228 L CA -0.442 54.658 54.840 0.434 0.000 0.820 228 L CB 0.868 43.152 42.059 0.374 0.000 1.204 228 L HN 0.718 nan 8.230 nan 0.000 0.424 229 W N 6.633 128.026 121.300 0.156 0.000 2.900 229 W HA 0.410 5.070 4.660 0.000 0.000 0.336 229 W C 0.195 176.785 176.519 0.118 0.000 1.064 229 W CA -0.729 56.665 57.345 0.082 0.000 1.237 229 W CB 1.369 30.830 29.460 0.002 0.000 1.391 229 W HN 0.426 nan 8.180 nan 0.000 0.468 230 M N 5.016 124.291 119.600 -0.542 0.000 2.703 230 M HA -0.237 4.243 4.480 0.000 0.000 0.186 230 M C 1.059 177.140 176.300 -0.365 0.000 0.582 230 M CA 2.060 56.947 55.300 -0.688 0.000 0.578 230 M CB -2.266 29.493 32.600 -1.402 0.000 2.115 230 M HN 1.487 nan 8.290 nan 0.000 0.611 231 G N -1.846 106.811 108.800 -0.239 0.000 2.184 231 G HA2 -0.230 3.730 3.960 0.000 0.000 0.206 231 G HA3 -0.230 3.730 3.960 0.000 0.000 0.206 231 G C -0.319 174.415 174.900 -0.276 0.000 0.995 231 G CA 0.082 45.012 45.100 -0.283 0.000 0.651 231 G HN 0.529 nan 8.290 nan 0.000 0.511 232 Y N 0.311 120.678 120.300 0.111 0.000 2.598 232 Y HA 0.707 5.257 4.550 0.000 0.000 0.340 232 Y C 0.435 176.457 175.900 0.204 0.000 1.038 232 Y CA -1.126 57.073 58.100 0.164 0.000 1.100 232 Y CB 1.210 39.713 38.460 0.072 0.000 1.281 232 Y HN 0.061 nan 8.280 nan 0.000 0.488 233 E N 1.810 122.239 120.200 0.382 0.000 2.175 233 E HA 0.463 4.813 4.350 0.000 0.000 0.278 233 E C -1.459 175.260 176.600 0.199 0.000 0.969 233 E CA -0.503 56.023 56.400 0.210 0.000 0.796 233 E CB 1.192 30.958 29.700 0.109 0.000 1.104 233 E HN 0.387 nan 8.360 nan 0.000 0.395 234 L N 4.074 125.396 121.223 0.164 0.000 2.280 234 L HA 0.403 4.743 4.340 0.000 0.000 0.287 234 L C -0.386 176.545 176.870 0.102 0.000 1.023 234 L CA -0.630 54.383 54.840 0.289 0.000 0.819 234 L CB 0.516 42.809 42.059 0.389 0.000 1.212 234 L HN 0.537 nan 8.230 nan 0.000 0.420 235 H N 2.560 121.862 119.070 0.387 0.000 2.559 235 H HA 0.315 4.871 4.556 0.000 0.000 0.343 235 H C -1.692 173.839 175.328 0.337 0.000 1.209 235 H CA -1.787 54.421 56.048 0.266 0.000 1.287 235 H CB 0.627 30.484 29.762 0.159 0.000 1.650 235 H HN 0.300 nan 8.280 nan 0.000 0.567 236 P HA -0.081 nan 4.420 nan 0.000 0.220 236 P C -0.169 177.332 177.300 0.335 0.000 1.148 236 P CA 1.436 64.701 63.100 0.275 0.000 0.803 236 P CB 0.376 32.179 31.700 0.171 0.000 0.782 237 D N -2.432 118.181 120.400 0.355 0.000 2.514 237 D HA 0.068 4.708 4.640 0.000 0.000 0.225 237 D C 0.259 176.717 176.300 0.262 0.000 1.159 237 D CA 0.036 54.232 54.000 0.327 0.000 0.823 237 D CB 0.412 41.310 40.800 0.163 0.000 1.097 237 D HN 0.229 nan 8.370 nan 0.000 0.519 238 K N 0.176 120.726 120.400 0.250 0.000 2.477 238 K HA 0.529 4.849 4.320 0.000 0.000 0.255 238 K C -1.236 175.505 176.600 0.236 0.000 0.952 238 K CA -1.165 55.160 56.287 0.063 0.000 0.826 238 K CB 1.908 34.371 32.500 -0.063 0.000 1.331 238 K HN 0.020 nan 8.250 nan 0.000 0.437 239 W N 0.614 121.887 121.300 -0.045 0.000 2.850 239 W HA 0.772 5.432 4.660 0.000 0.000 0.349 239 W C -1.411 175.187 176.519 0.131 0.000 1.133 239 W CA -0.992 56.409 57.345 0.094 0.000 1.117 239 W CB 1.570 31.004 29.460 -0.044 0.000 1.442 239 W HN 0.770 nan 8.180 nan 0.000 0.575 240 T N -0.058 114.909 114.554 0.688 0.000 2.769 240 T HA 0.426 4.776 4.350 0.000 0.000 0.306 240 T C -1.245 173.828 174.700 0.622 0.000 1.400 240 T CA -0.392 61.944 62.100 0.394 0.000 1.007 240 T CB 1.059 70.080 68.868 0.255 0.000 1.392 240 T HN 0.836 nan 8.240 nan 0.000 0.500 241 V N 1.484 121.619 119.914 0.368 0.000 2.567 241 V HA 0.621 4.741 4.120 0.000 0.000 0.289 241 V C 0.266 176.507 176.094 0.245 0.000 1.049 241 V CA -0.796 61.676 62.300 0.287 0.000 0.969 241 V CB 0.898 32.800 31.823 0.132 0.000 0.995 241 V HN 0.968 nan 8.190 nan 0.000 0.471 242 Q N 4.240 124.171 119.800 0.218 0.000 2.361 242 Q HA 0.248 4.588 4.340 0.000 0.000 0.276 242 Q C -2.130 173.988 176.000 0.197 0.000 1.022 242 Q CA -1.254 54.658 55.803 0.182 0.000 0.898 242 Q CB 0.098 28.915 28.738 0.132 0.000 1.246 242 Q HN 0.675 nan 8.270 nan 0.000 0.410 243 P HA -0.034 nan 4.420 nan 0.000 0.264 243 P C -0.725 176.670 177.300 0.158 0.000 1.183 243 P CA 0.782 63.978 63.100 0.161 0.000 0.763 243 P CB 0.497 32.267 31.700 0.115 0.000 0.807 244 I N 2.462 123.139 120.570 0.179 0.000 2.437 244 I HA 0.334 4.504 4.170 0.000 0.000 0.298 244 I C 0.001 176.173 176.117 0.092 0.000 0.984 244 I CA -1.009 60.387 61.300 0.161 0.000 1.214 244 I CB 1.972 40.105 38.000 0.221 0.000 1.365 244 I HN 0.026 nan 8.210 nan 0.000 0.469 245 V N 6.892 126.847 119.914 0.069 0.000 2.462 245 V HA 0.303 4.423 4.120 0.000 0.000 0.288 245 V C -0.087 176.036 176.094 0.049 0.000 1.020 245 V CA -0.538 61.790 62.300 0.047 0.000 0.857 245 V CB 1.626 33.470 31.823 0.034 0.000 1.013 245 V HN 0.466 nan 8.190 nan 0.000 0.431 246 L N 7.177 128.433 121.223 0.055 0.000 2.410 246 L HA 0.343 4.683 4.340 0.000 0.000 0.273 246 L C -1.766 175.159 176.870 0.091 0.000 1.152 246 L CA -1.504 53.383 54.840 0.079 0.000 0.855 246 L CB 0.606 42.714 42.059 0.081 0.000 1.129 246 L HN 0.398 nan 8.230 nan 0.000 0.463 247 P HA 0.015 nan 4.420 nan 0.000 0.264 247 P C -0.829 176.538 177.300 0.112 0.000 1.229 247 P CA 0.003 63.144 63.100 0.069 0.000 0.780 247 P CB 0.231 31.959 31.700 0.047 0.000 0.808 248 E N 3.503 123.729 120.200 0.044 0.000 1.932 248 E HA 0.146 4.496 4.350 0.000 0.000 0.275 248 E C 0.161 176.660 176.600 -0.169 0.000 1.159 248 E CA -0.208 56.219 56.400 0.045 0.000 0.905 248 E CB 0.589 30.312 29.700 0.038 0.000 1.059 248 E HN 0.380 nan 8.360 nan 0.000 0.400 249 K N 2.599 122.678 120.400 -0.536 0.000 2.267 249 K HA 0.148 4.468 4.320 0.000 0.000 0.246 249 K C -0.067 176.025 176.600 -0.846 0.000 0.954 249 K CA -0.654 55.104 56.287 -0.882 0.000 0.824 249 K CB 1.460 33.135 32.500 -1.375 0.000 1.167 249 K HN 0.162 nan 8.250 nan 0.000 0.431 250 D N 0.193 120.306 120.400 -0.478 0.000 2.144 250 D HA -0.070 4.570 4.640 0.000 0.000 0.207 250 D C -0.044 176.164 176.300 -0.154 0.000 0.970 250 D CA 1.100 54.965 54.000 -0.225 0.000 0.853 250 D CB 0.339 41.057 40.800 -0.138 0.000 1.007 250 D HN 0.335 nan 8.370 nan 0.000 0.469 251 S N 0.426 115.999 115.700 -0.211 0.000 2.622 251 S HA 0.174 4.644 4.470 0.000 0.000 0.283 251 S C -0.870 173.683 174.600 -0.078 0.000 1.197 251 S CA -0.714 57.449 58.200 -0.062 0.000 1.146 251 S CB 0.068 63.240 63.200 -0.046 0.000 1.007 251 S HN 0.079 nan 8.310 nan 0.000 0.478 252 W N 5.002 126.297 121.300 -0.009 0.000 2.446 252 W HA 0.142 4.802 4.660 0.000 0.000 0.316 252 W C 1.153 177.667 176.519 -0.009 0.000 1.376 252 W CA -0.295 57.044 57.345 -0.009 0.000 1.300 252 W CB 0.704 30.159 29.460 -0.009 0.000 1.351 252 W HN 0.683 nan 8.180 nan 0.000 0.530 253 T N 0.191 114.829 114.554 0.139 0.000 2.828 253 T HA 0.043 4.393 4.350 0.000 0.000 0.290 253 T C 1.033 175.823 174.700 0.150 0.000 1.019 253 T CA -0.517 61.647 62.100 0.107 0.000 1.031 253 T CB 1.767 70.662 68.868 0.045 0.000 1.001 253 T HN 0.298 nan 8.240 nan 0.000 0.531 254 V N 1.729 121.699 119.914 0.094 0.000 2.255 254 V HA -0.187 3.933 4.120 0.000 0.000 0.247 254 V C 2.381 178.523 176.094 0.080 0.000 1.051 254 V CA 2.459 64.805 62.300 0.077 0.000 1.018 254 V CB -1.200 30.649 31.823 0.043 0.000 0.641 254 V HN 1.020 nan 8.190 nan 0.000 0.445 255 N N -0.406 118.332 118.700 0.063 0.000 2.289 255 N HA -0.194 4.546 4.740 0.000 0.000 0.184 255 N C 1.466 177.025 175.510 0.081 0.000 1.016 255 N CA 1.618 54.700 53.050 0.053 0.000 0.872 255 N CB -0.212 38.293 38.487 0.031 0.000 0.973 255 N HN 0.607 nan 8.380 nan 0.000 0.433 256 D N 0.785 121.259 120.400 0.123 0.000 2.178 256 D HA -0.076 4.564 4.640 0.000 0.000 0.201 256 D C 1.930 178.415 176.300 0.309 0.000 0.980 256 D CA 0.501 54.615 54.000 0.191 0.000 0.842 256 D CB 0.021 40.929 40.800 0.180 0.000 0.948 256 D HN 0.419 nan 8.370 nan 0.000 0.472 257 I N 0.042 120.762 120.570 0.250 0.000 2.500 257 I HA -0.191 3.979 4.170 0.000 0.000 0.252 257 I C 2.252 178.403 176.117 0.058 0.000 1.142 257 I CA 0.313 61.682 61.300 0.114 0.000 1.451 257 I CB 0.080 38.095 38.000 0.026 0.000 1.093 257 I HN 0.048 nan 8.210 nan 0.000 0.430 258 C N 0.797 120.132 119.300 0.059 0.000 2.435 258 C HA -0.152 4.308 4.460 0.000 0.000 0.279 258 C C 2.796 177.812 174.990 0.042 0.000 1.321 258 C CA 0.956 59.995 59.018 0.036 0.000 1.752 258 C CB -0.793 26.963 27.740 0.027 0.000 1.959 258 C HN 0.428 nan 8.230 nan 0.000 0.500 259 K N 0.239 120.677 120.400 0.063 0.000 2.211 259 K HA -0.132 4.188 4.320 0.000 0.000 0.203 259 K C 1.868 178.514 176.600 0.077 0.000 1.050 259 K CA 1.083 57.406 56.287 0.060 0.000 0.945 259 K CB -0.180 32.359 32.500 0.064 0.000 0.732 259 K HN 0.401 nan 8.250 nan 0.000 0.451 260 L N 0.341 121.626 121.223 0.104 0.000 2.127 260 L HA -0.030 4.310 4.340 0.000 0.000 0.203 260 L C 1.863 178.758 176.870 0.043 0.000 1.080 260 L CA 0.991 55.886 54.840 0.093 0.000 0.768 260 L CB -0.126 41.989 42.059 0.093 0.000 0.924 260 L HN -0.072 nan 8.230 nan 0.000 0.444 261 V N 0.344 120.271 119.914 0.021 0.000 2.469 261 V HA -0.229 3.891 4.120 0.000 0.000 0.251 261 V C 2.534 178.654 176.094 0.042 0.000 1.064 261 V CA 1.757 64.066 62.300 0.015 0.000 1.066 261 V CB -1.528 30.297 31.823 0.003 0.000 0.667 261 V HN 0.652 nan 8.190 nan 0.000 0.461 262 G N -0.223 108.605 108.800 0.047 0.000 2.414 262 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 262 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 262 G C 1.636 176.594 174.900 0.097 0.000 1.188 262 G CA 0.628 45.761 45.100 0.056 0.000 0.783 262 G HN 0.458 nan 8.290 nan 0.000 0.537 263 K N -0.239 120.215 120.400 0.090 0.000 2.097 263 K HA 0.032 4.352 4.320 0.000 0.000 0.206 263 K C 2.409 179.123 176.600 0.189 0.000 1.049 263 K CA 0.487 56.860 56.287 0.143 0.000 0.933 263 K CB -0.261 32.301 32.500 0.103 0.000 0.717 263 K HN 0.140 nan 8.250 nan 0.000 0.442 264 L N 2.055 123.348 121.223 0.117 0.000 2.046 264 L HA -0.166 4.174 4.340 0.000 0.000 0.208 264 L C 1.908 178.849 176.870 0.118 0.000 1.077 264 L CA 1.578 56.473 54.840 0.091 0.000 0.747 264 L CB -1.367 40.716 42.059 0.039 0.000 0.896 264 L HN 0.224 nan 8.230 nan 0.000 0.432 265 N N -0.992 117.785 118.700 0.128 0.000 2.069 265 N HA -0.266 4.474 4.740 0.000 0.000 0.191 265 N C 1.730 177.362 175.510 0.202 0.000 1.031 265 N CA 1.316 54.447 53.050 0.136 0.000 0.852 265 N CB -0.425 38.135 38.487 0.122 0.000 1.018 265 N HN 0.527 nan 8.380 nan 0.000 0.423 266 W N 2.030 123.362 121.300 0.052 0.000 2.374 266 W HA -0.094 4.566 4.660 0.000 0.000 0.288 266 W C 1.722 178.313 176.519 0.120 0.000 1.218 266 W CA 1.553 58.936 57.345 0.064 0.000 1.245 266 W CB -0.110 29.361 29.460 0.019 0.000 1.126 266 W HN 0.021 nan 8.180 nan 0.000 0.545 267 A N 0.511 123.434 122.820 0.172 0.000 2.066 267 A HA -0.173 4.147 4.320 0.000 0.000 0.218 267 A C 2.012 179.688 177.584 0.153 0.000 1.157 267 A CA 1.810 53.952 52.037 0.176 0.000 0.670 267 A CB -1.118 18.016 19.000 0.223 0.000 0.804 267 A HN 0.345 nan 8.150 nan 0.000 0.453 268 S N 0.355 116.108 115.700 0.088 0.000 2.555 268 S HA -0.170 4.300 4.470 0.000 0.000 0.230 268 S C 1.776 176.371 174.600 -0.007 0.000 0.978 268 S CA 0.957 59.190 58.200 0.054 0.000 0.934 268 S CB -0.506 62.722 63.200 0.047 0.000 0.766 268 S HN 0.808 nan 8.310 nan 0.000 0.533 269 Q N -0.691 119.096 119.800 -0.021 0.000 2.432 269 Q HA 0.233 4.573 4.340 0.000 0.000 0.205 269 Q C 1.392 177.406 176.000 0.023 0.000 0.945 269 Q CA 0.570 56.371 55.803 -0.004 0.000 0.924 269 Q CB -0.119 28.643 28.738 0.040 0.000 1.016 269 Q HN 0.592 nan 8.270 nan 0.000 0.503 270 I N -1.325 119.208 120.570 -0.062 0.000 4.864 270 I HA 0.197 4.367 4.170 0.000 0.000 0.337 270 I C -0.911 175.015 176.117 -0.318 0.000 1.283 270 I CA -0.722 60.452 61.300 -0.209 0.000 1.350 270 I CB 1.021 38.830 38.000 -0.318 0.000 1.412 270 I HN -0.011 nan 8.210 nan 0.000 0.487 271 Y N 4.997 125.244 120.300 -0.088 0.000 2.595 271 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 271 Y C -2.010 173.837 175.900 -0.088 0.000 1.025 271 Y CA -3.187 54.865 58.100 -0.080 0.000 1.295 271 Y CB -0.197 38.234 38.460 -0.048 0.000 1.147 271 Y HN 0.053 nan 8.280 nan 0.000 0.515 272 P HA 0.047 nan 4.420 nan 0.000 0.264 272 P C 0.847 178.151 177.300 0.006 0.000 1.183 272 P CA 1.076 64.161 63.100 -0.025 0.000 0.763 272 P CB 1.013 32.679 31.700 -0.057 0.000 0.807 273 G N 2.517 111.312 108.800 -0.010 0.000 2.159 273 G HA2 -0.176 3.785 3.960 0.000 0.000 0.227 273 G HA3 -0.176 3.785 3.960 0.000 0.000 0.227 273 G C 0.127 175.025 174.900 -0.004 0.000 0.986 273 G CA -0.569 44.526 45.100 -0.007 0.000 0.651 273 G HN 0.480 nan 8.290 nan 0.000 0.523 274 I N 1.326 121.900 120.570 0.007 0.000 2.587 274 I HA 0.190 4.360 4.170 0.000 0.000 0.284 274 I C 0.723 176.843 176.117 0.005 0.000 1.134 274 I CA 0.613 61.915 61.300 0.005 0.000 1.410 274 I CB 0.617 38.632 38.000 0.025 0.000 1.392 274 I HN 0.110 nan 8.210 nan 0.000 0.545 275 K N 5.074 125.468 120.400 -0.010 0.000 2.206 275 K HA 0.436 4.756 4.320 0.000 0.000 0.264 275 K C 0.276 176.865 176.600 -0.018 0.000 0.967 275 K CA -0.368 55.912 56.287 -0.011 0.000 0.844 275 K CB 2.838 35.322 32.500 -0.027 0.000 1.099 275 K HN 0.385 nan 8.250 nan 0.000 0.441 276 V N 2.937 122.845 119.914 -0.011 0.000 3.380 276 V HA 0.001 4.121 4.120 0.000 0.000 0.277 276 V C 1.591 177.669 176.094 -0.026 0.000 1.590 276 V CA 0.279 62.566 62.300 -0.021 0.000 1.019 276 V CB 0.380 32.198 31.823 -0.008 0.000 0.828 276 V HN 0.715 nan 8.190 nan 0.000 0.427 277 R N 0.583 121.074 120.500 -0.015 0.000 2.105 277 R HA -0.151 4.189 4.340 0.000 0.000 0.239 277 R C 2.001 178.285 176.300 -0.028 0.000 1.135 277 R CA 2.135 58.227 56.100 -0.013 0.000 0.967 277 R CB -0.285 30.019 30.300 0.008 0.000 0.861 277 R HN 0.431 nan 8.270 nan 0.000 0.442 278 Q N -0.136 119.640 119.800 -0.040 0.000 2.167 278 Q HA -0.061 4.280 4.340 0.000 0.000 0.202 278 Q C 2.101 178.060 176.000 -0.067 0.000 0.970 278 Q CA 1.317 57.089 55.803 -0.052 0.000 0.855 278 Q CB 0.010 28.712 28.738 -0.060 0.000 0.911 278 Q HN 0.403 nan 8.270 nan 0.000 0.438 279 L N 0.205 121.382 121.223 -0.077 0.000 2.249 279 L HA -0.008 4.333 4.340 0.000 0.000 0.207 279 L C 1.700 178.527 176.870 -0.072 0.000 1.090 279 L CA 0.767 55.547 54.840 -0.099 0.000 0.802 279 L CB -0.093 41.892 42.059 -0.124 0.000 0.947 279 L HN 0.039 nan 8.230 nan 0.000 0.453 280 S N -0.918 114.752 115.700 -0.050 0.000 2.930 280 S HA 0.037 4.507 4.470 0.000 0.000 0.257 280 S C 1.054 175.635 174.600 -0.032 0.000 1.208 280 S CA 0.064 58.242 58.200 -0.036 0.000 1.233 280 S CB 0.006 63.188 63.200 -0.030 0.000 0.900 280 S HN 0.229 nan 8.310 nan 0.000 0.472 281 K N 0.509 120.886 120.400 -0.037 0.000 2.493 281 K HA 0.450 4.770 4.320 0.000 0.000 0.201 281 K C 1.437 178.018 176.600 -0.031 0.000 1.355 281 K CA 0.180 56.449 56.287 -0.030 0.000 0.953 281 K CB -0.318 32.163 32.500 -0.031 0.000 1.316 281 K HN 0.358 nan 8.250 nan 0.000 0.522 282 L N 1.548 122.745 121.223 -0.042 0.000 2.351 282 L HA -0.147 4.193 4.340 0.000 0.000 0.220 282 L C 1.684 178.540 176.870 -0.024 0.000 1.127 282 L CA 1.006 55.823 54.840 -0.039 0.000 0.786 282 L CB -0.514 41.507 42.059 -0.062 0.000 0.914 282 L HN 0.194 nan 8.230 nan 0.000 0.443 283 L N 0.131 121.340 121.223 -0.023 0.000 2.341 283 L HA -0.053 4.287 4.340 0.000 0.000 0.214 283 L C 1.650 178.515 176.870 -0.008 0.000 1.115 283 L CA 0.125 54.958 54.840 -0.012 0.000 0.820 283 L CB -0.249 41.802 42.059 -0.013 0.000 0.944 283 L HN 0.368 nan 8.230 nan 0.000 0.452 284 R N 1.006 121.499 120.500 -0.011 0.000 4.432 284 R HA 0.169 4.509 4.340 0.000 0.000 0.165 284 R C 0.026 176.323 176.300 -0.004 0.000 1.929 284 R CA 0.349 56.444 56.100 -0.008 0.000 1.469 284 R CB -0.938 29.356 30.300 -0.010 0.000 1.368 284 R HN 0.094 nan 8.270 nan 0.000 0.811 285 G N 1.311 110.111 108.800 -0.001 0.000 2.618 285 G HA2 0.149 4.109 3.960 0.000 0.000 0.289 285 G HA3 0.149 4.109 3.960 0.000 0.000 0.289 285 G C -0.712 174.190 174.900 0.003 0.000 1.493 285 G CA -0.680 44.421 45.100 0.001 0.000 1.133 285 G HN 0.241 nan 8.290 nan 0.000 0.578 286 T N 2.397 116.953 114.554 0.003 0.000 2.867 286 T HA 0.181 4.531 4.350 0.000 0.000 0.290 286 T C 0.478 175.181 174.700 0.005 0.000 1.025 286 T CA 0.733 62.835 62.100 0.004 0.000 1.146 286 T CB 0.177 69.048 68.868 0.004 0.000 1.024 286 T HN 0.799 nan 8.240 nan 0.000 0.519 287 K N 0.374 120.777 120.400 0.005 0.000 2.508 287 K HA 0.771 5.092 4.320 0.000 0.000 0.260 287 K C -1.437 175.166 176.600 0.006 0.000 0.949 287 K CA -1.294 54.997 56.287 0.007 0.000 0.834 287 K CB 2.157 34.662 32.500 0.008 0.000 1.365 287 K HN 0.476 nan 8.250 nan 0.000 0.437 288 A N 2.975 125.800 122.820 0.007 0.000 2.304 288 A HA 0.390 4.710 4.320 0.000 0.000 0.323 288 A C 0.702 178.292 177.584 0.010 0.000 1.195 288 A CA -1.014 51.026 52.037 0.006 0.000 0.826 288 A CB 0.432 19.434 19.000 0.004 0.000 1.184 288 A HN 0.851 nan 8.150 nan 0.000 0.496 289 L N 1.668 122.896 121.223 0.009 0.000 2.265 289 L HA -0.147 4.194 4.340 0.000 0.000 0.215 289 L C 2.316 179.195 176.870 0.015 0.000 1.117 289 L CA 1.692 56.540 54.840 0.013 0.000 0.782 289 L CB -0.373 41.692 42.059 0.009 0.000 0.914 289 L HN 0.893 nan 8.230 nan 0.000 0.441 290 T N -1.793 112.766 114.554 0.008 0.000 2.812 290 T HA -0.171 4.179 4.350 0.000 0.000 0.264 290 T C 0.802 175.509 174.700 0.012 0.000 1.042 290 T CA 0.049 62.153 62.100 0.006 0.000 1.140 290 T CB -0.225 68.643 68.868 -0.001 0.000 0.870 290 T HN 0.321 nan 8.240 nan 0.000 0.445 291 E N 1.227 121.436 120.200 0.014 0.000 2.953 291 E HA -0.089 4.261 4.350 0.000 0.000 0.283 291 E C -1.112 175.506 176.600 0.030 0.000 0.931 291 E CA 0.026 56.437 56.400 0.018 0.000 0.979 291 E CB 0.338 30.048 29.700 0.017 0.000 0.976 291 E HN 0.051 nan 8.360 nan 0.000 0.486 292 V N 6.678 126.611 119.914 0.032 0.000 2.294 292 V HA 0.214 4.334 4.120 0.000 0.000 0.272 292 V C -0.006 176.122 176.094 0.057 0.000 1.027 292 V CA -0.585 61.745 62.300 0.050 0.000 0.823 292 V CB 0.793 32.639 31.823 0.039 0.000 1.030 292 V HN 0.544 nan 8.190 nan 0.000 0.457 293 I N 9.273 129.887 120.570 0.074 0.000 2.371 293 I HA 0.485 4.655 4.170 0.000 0.000 0.290 293 I C -1.891 174.272 176.117 0.077 0.000 1.028 293 I CA -2.018 59.317 61.300 0.059 0.000 1.345 293 I CB 1.424 39.449 38.000 0.042 0.000 1.407 293 I HN 0.422 nan 8.210 nan 0.000 0.501 294 P HA 0.029 nan 4.420 nan 0.000 0.271 294 P C -0.696 176.623 177.300 0.032 0.000 1.216 294 P CA -0.538 62.596 63.100 0.056 0.000 0.771 294 P CB 0.693 32.414 31.700 0.035 0.000 0.864 295 L N 4.011 125.259 121.223 0.041 0.000 2.530 295 L HA 0.076 4.416 4.340 0.000 0.000 0.273 295 L C 0.302 177.149 176.870 -0.038 0.000 1.141 295 L CA 0.785 55.605 54.840 -0.032 0.000 0.905 295 L CB -0.983 41.059 42.059 -0.029 0.000 1.202 295 L HN 0.400 nan 8.230 nan 0.000 0.473 296 T N 5.077 119.595 114.554 -0.059 0.000 2.928 296 T HA -0.044 4.306 4.350 0.000 0.000 0.305 296 T C 1.335 176.001 174.700 -0.057 0.000 1.035 296 T CA 0.020 62.090 62.100 -0.050 0.000 1.145 296 T CB 0.410 69.246 68.868 -0.054 0.000 0.963 296 T HN 0.649 nan 8.240 nan 0.000 0.545 297 E N 1.823 121.999 120.200 -0.040 0.000 2.418 297 E HA -0.123 4.227 4.350 0.000 0.000 0.197 297 E C 1.479 178.052 176.600 -0.045 0.000 1.026 297 E CA 0.617 56.994 56.400 -0.038 0.000 0.862 297 E CB 0.260 29.946 29.700 -0.023 0.000 0.799 297 E HN 0.527 nan 8.360 nan 0.000 0.518 298 E N 0.235 120.405 120.200 -0.048 0.000 2.051 298 E HA -0.112 4.238 4.350 0.000 0.000 0.189 298 E C 2.049 178.610 176.600 -0.065 0.000 0.979 298 E CA 0.891 57.261 56.400 -0.050 0.000 0.803 298 E CB -0.357 29.316 29.700 -0.045 0.000 0.761 298 E HN 0.300 nan 8.360 nan 0.000 0.451 299 A N 2.092 124.864 122.820 -0.081 0.000 1.892 299 A HA -0.247 4.073 4.320 0.000 0.000 0.218 299 A C 2.095 179.605 177.584 -0.123 0.000 1.188 299 A CA 1.790 53.761 52.037 -0.112 0.000 0.631 299 A CB -0.513 18.400 19.000 -0.145 0.000 0.822 299 A HN 0.081 nan 8.150 nan 0.000 0.447 300 E N -0.311 119.821 120.200 -0.114 0.000 2.114 300 E HA -0.228 4.122 4.350 0.000 0.000 0.199 300 E C 1.940 178.495 176.600 -0.075 0.000 1.008 300 E CA 1.368 57.709 56.400 -0.100 0.000 0.810 300 E CB -0.589 29.073 29.700 -0.064 0.000 0.739 300 E HN 0.658 nan 8.360 nan 0.000 0.456 301 L N 0.627 121.813 121.223 -0.062 0.000 1.989 301 L HA -0.222 4.118 4.340 0.000 0.000 0.211 301 L C 2.433 179.268 176.870 -0.057 0.000 1.071 301 L CA 1.752 56.562 54.840 -0.050 0.000 0.749 301 L CB -0.213 41.820 42.059 -0.044 0.000 0.890 301 L HN 0.150 nan 8.230 nan 0.000 0.431 302 E N -0.441 119.719 120.200 -0.068 0.000 2.021 302 E HA -0.311 4.039 4.350 0.000 0.000 0.200 302 E C 2.123 178.678 176.600 -0.074 0.000 1.015 302 E CA 1.861 58.220 56.400 -0.068 0.000 0.824 302 E CB -0.346 29.309 29.700 -0.075 0.000 0.762 302 E HN 0.408 nan 8.360 nan 0.000 0.454 303 L N 1.153 122.316 121.223 -0.100 0.000 2.021 303 L HA -0.239 4.101 4.340 0.000 0.000 0.215 303 L C 2.191 179.021 176.870 -0.068 0.000 1.074 303 L CA 2.514 57.293 54.840 -0.102 0.000 0.760 303 L CB -1.034 40.927 42.059 -0.164 0.000 0.889 303 L HN 0.121 nan 8.230 nan 0.000 0.433 304 A N -0.724 122.061 122.820 -0.059 0.000 1.873 304 A HA -0.287 4.033 4.320 0.000 0.000 0.218 304 A C 2.182 179.742 177.584 -0.040 0.000 1.193 304 A CA 2.031 54.045 52.037 -0.039 0.000 0.629 304 A CB -0.877 18.103 19.000 -0.032 0.000 0.826 304 A HN 0.661 nan 8.150 nan 0.000 0.447 305 E N -0.390 119.784 120.200 -0.044 0.000 2.086 305 E HA -0.260 4.090 4.350 0.000 0.000 0.200 305 E C 1.969 178.538 176.600 -0.051 0.000 1.012 305 E CA 1.729 58.103 56.400 -0.043 0.000 0.812 305 E CB -0.313 29.361 29.700 -0.043 0.000 0.743 305 E HN 0.794 nan 8.360 nan 0.000 0.453 306 N N -0.004 118.662 118.700 -0.058 0.000 2.109 306 N HA -0.142 4.598 4.740 0.000 0.000 0.188 306 N C 1.947 177.405 175.510 -0.087 0.000 1.034 306 N CA 0.682 53.689 53.050 -0.072 0.000 0.846 306 N CB -0.092 38.356 38.487 -0.065 0.000 1.010 306 N HN -0.060 nan 8.380 nan 0.000 0.425 307 R N 1.386 121.847 120.500 -0.064 0.000 2.139 307 R HA -0.136 4.204 4.340 0.000 0.000 0.243 307 R C 1.657 177.917 176.300 -0.066 0.000 1.145 307 R CA 1.237 57.303 56.100 -0.057 0.000 0.976 307 R CB 0.043 30.329 30.300 -0.023 0.000 0.866 307 R HN 0.226 nan 8.270 nan 0.000 0.449 308 E N 0.239 120.405 120.200 -0.058 0.000 2.072 308 E HA -0.130 4.220 4.350 0.000 0.000 0.190 308 E C 1.997 178.556 176.600 -0.070 0.000 0.982 308 E CA 1.166 57.535 56.400 -0.051 0.000 0.803 308 E CB -0.131 29.547 29.700 -0.036 0.000 0.755 308 E HN 0.452 nan 8.360 nan 0.000 0.453 309 I N 0.961 121.477 120.570 -0.090 0.000 2.361 309 I HA -0.249 3.921 4.170 0.000 0.000 0.251 309 I C 2.336 178.323 176.117 -0.216 0.000 1.133 309 I CA 0.779 62.015 61.300 -0.107 0.000 1.413 309 I CB -0.255 37.685 38.000 -0.100 0.000 1.073 309 I HN 0.064 nan 8.210 nan 0.000 0.424 310 L N 0.423 121.468 121.223 -0.296 0.000 2.362 310 L HA -0.161 4.179 4.340 0.000 0.000 0.219 310 L C 2.064 178.793 176.870 -0.236 0.000 1.134 310 L CA 1.087 55.643 54.840 -0.474 0.000 0.807 310 L CB -0.307 41.557 42.059 -0.325 0.000 0.927 310 L HN 0.178 nan 8.230 nan 0.000 0.447 311 K N -0.546 119.789 120.400 -0.108 0.000 2.486 311 K HA -0.013 4.307 4.320 0.000 0.000 0.194 311 K C 0.271 176.883 176.600 0.021 0.000 1.033 311 K CA 0.203 56.474 56.287 -0.027 0.000 1.004 311 K CB 0.181 32.669 32.500 -0.019 0.000 0.798 311 K HN 0.082 nan 8.250 nan 0.000 0.495 312 E N 1.645 121.867 120.200 0.036 0.000 2.331 312 E HA 0.095 4.445 4.350 0.000 0.000 0.272 312 E C -2.370 174.355 176.600 0.208 0.000 1.036 312 E CA -2.618 53.847 56.400 0.108 0.000 0.864 312 E CB 0.442 30.210 29.700 0.113 0.000 1.035 312 E HN 0.024 nan 8.360 nan 0.000 0.408 313 P HA 0.079 nan 4.420 nan 0.000 0.282 313 P C -0.416 176.945 177.300 0.101 0.000 1.274 313 P CA -0.232 62.940 63.100 0.120 0.000 0.770 313 P CB 0.659 32.397 31.700 0.064 0.000 0.867 314 V N 1.774 121.702 119.914 0.023 0.000 3.074 314 V HA 0.895 5.015 4.120 0.000 0.000 0.314 314 V C -0.824 175.177 176.094 -0.155 0.000 1.117 314 V CA -0.929 61.289 62.300 -0.137 0.000 1.014 314 V CB 1.908 33.493 31.823 -0.395 0.000 1.057 314 V HN 0.885 nan 8.190 nan 0.000 0.438 315 H N -0.197 118.629 119.070 -0.407 0.000 3.014 315 H HA 0.893 5.449 4.556 0.000 0.000 0.337 315 H C -0.365 174.499 175.328 -0.772 0.000 1.320 315 H CA -0.294 55.422 56.048 -0.553 0.000 1.128 315 H CB 1.422 30.966 29.762 -0.364 0.000 1.862 315 H HN 1.144 nan 8.280 nan 0.000 0.536 316 G N -0.233 107.773 108.800 -1.323 0.000 2.644 316 G HA2 0.615 4.575 3.960 0.000 0.000 0.307 316 G HA3 0.615 4.575 3.960 0.000 0.000 0.307 316 G C -0.507 173.855 174.900 -0.896 0.000 1.250 316 G CA -0.470 43.846 45.100 -1.306 0.000 0.996 316 G HN 0.983 nan 8.290 nan 0.000 0.489 317 V N -2.765 116.899 119.914 -0.416 0.000 3.184 317 V HA 0.784 4.904 4.120 0.000 0.000 0.308 317 V C -0.862 175.212 176.094 -0.034 0.000 1.243 317 V CA -1.478 60.672 62.300 -0.250 0.000 1.058 317 V CB 1.031 32.830 31.823 -0.041 0.000 1.183 317 V HN 0.651 nan 8.190 nan 0.000 0.471 318 Y N -1.124 119.370 120.300 0.324 0.000 2.534 318 Y HA 0.588 5.138 4.550 0.000 0.000 0.329 318 Y C -0.474 175.620 175.900 0.323 0.000 1.154 318 Y CA -0.692 57.611 58.100 0.339 0.000 1.192 318 Y CB 1.343 39.951 38.460 0.247 0.000 1.275 318 Y HN 0.711 nan 8.280 nan 0.000 0.491 319 Y N 2.070 122.612 120.300 0.403 0.000 2.402 319 Y HA 0.166 4.716 4.550 0.000 0.000 0.333 319 Y C -0.556 175.452 175.900 0.179 0.000 1.076 319 Y CA -1.084 57.181 58.100 0.276 0.000 1.299 319 Y CB 0.353 39.067 38.460 0.423 0.000 1.197 319 Y HN 0.504 nan 8.280 nan 0.000 0.517 320 D N 8.858 129.011 120.400 -0.412 0.000 2.373 320 D HA 0.295 4.935 4.640 0.000 0.000 0.227 320 D C -2.057 173.684 176.300 -0.932 0.000 1.091 320 D CA -2.569 51.138 54.000 -0.488 0.000 0.840 320 D CB 1.629 42.308 40.800 -0.200 0.000 1.060 320 D HN 0.344 nan 8.370 nan 0.000 0.502 321 P HA -0.027 nan 4.420 nan 0.000 0.241 321 P C 0.894 178.067 177.300 -0.212 0.000 1.191 321 P CA 0.280 63.063 63.100 -0.529 0.000 0.771 321 P CB 0.434 32.041 31.700 -0.154 0.000 0.929 322 S N 0.210 115.797 115.700 -0.189 0.000 2.356 322 S HA -0.105 4.365 4.470 0.000 0.000 0.223 322 S C 1.162 175.708 174.600 -0.090 0.000 1.032 322 S CA 1.210 59.350 58.200 -0.100 0.000 1.005 322 S CB -0.434 62.719 63.200 -0.079 0.000 0.867 322 S HN 0.348 nan 8.310 nan 0.000 0.449 323 K N 1.130 121.456 120.400 -0.124 0.000 2.179 323 K HA 0.334 4.654 4.320 0.000 0.000 0.238 323 K C -0.650 175.912 176.600 -0.064 0.000 1.033 323 K CA -0.749 55.490 56.287 -0.079 0.000 0.926 323 K CB 0.245 32.704 32.500 -0.069 0.000 1.151 323 K HN 0.017 nan 8.250 nan 0.000 0.492 324 D N 0.323 120.698 120.400 -0.041 0.000 2.423 324 D HA 0.284 4.924 4.640 0.000 0.000 0.255 324 D C -0.204 176.048 176.300 -0.081 0.000 1.174 324 D CA -0.296 53.679 54.000 -0.042 0.000 1.008 324 D CB 0.659 41.434 40.800 -0.043 0.000 1.101 324 D HN 0.190 nan 8.370 nan 0.000 0.516 325 L N 0.786 121.920 121.223 -0.147 0.000 2.309 325 L HA 0.513 4.853 4.340 0.000 0.000 0.282 325 L C -0.284 176.380 176.870 -0.342 0.000 1.036 325 L CA -0.550 54.107 54.840 -0.305 0.000 0.806 325 L CB 1.062 42.868 42.059 -0.421 0.000 1.220 325 L HN 0.126 nan 8.230 nan 0.000 0.429 326 I N 2.558 122.852 120.570 -0.459 0.000 2.512 326 I HA 0.507 4.677 4.170 0.000 0.000 0.287 326 I C -0.449 175.172 176.117 -0.826 0.000 1.069 326 I CA -0.466 60.482 61.300 -0.585 0.000 1.056 326 I CB 2.106 39.788 38.000 -0.530 0.000 1.229 326 I HN 0.594 nan 8.210 nan 0.000 0.429 327 A N 5.597 128.021 122.820 -0.661 0.000 2.330 327 A HA 0.672 4.992 4.320 0.000 0.000 0.327 327 A C -0.608 176.811 177.584 -0.274 0.000 1.155 327 A CA -0.491 51.258 52.037 -0.480 0.000 0.803 327 A CB 1.185 19.885 19.000 -0.500 0.000 1.208 327 A HN 0.708 nan 8.150 nan 0.000 0.477 328 E N 2.233 122.357 120.200 -0.126 0.000 2.165 328 E HA 0.400 4.750 4.350 0.000 0.000 0.266 328 E C -0.809 175.872 176.600 0.135 0.000 0.889 328 E CA -0.567 55.855 56.400 0.036 0.000 0.756 328 E CB 1.337 31.096 29.700 0.098 0.000 1.131 328 E HN 0.530 nan 8.360 nan 0.000 0.411 329 I N 2.043 122.703 120.570 0.149 0.000 2.664 329 I HA 0.321 4.491 4.170 0.000 0.000 0.308 329 I C -0.099 176.129 176.117 0.185 0.000 0.984 329 I CA -0.659 60.765 61.300 0.208 0.000 1.213 329 I CB 1.188 39.283 38.000 0.159 0.000 1.379 329 I HN 0.503 nan 8.210 nan 0.000 0.501 330 Q N 2.385 122.323 119.800 0.230 0.000 2.269 330 Q HA 0.239 4.579 4.340 0.000 0.000 0.263 330 Q C -0.627 175.390 176.000 0.028 0.000 0.983 330 Q CA -0.624 55.248 55.803 0.115 0.000 0.777 330 Q CB 1.996 30.764 28.738 0.051 0.000 1.273 330 Q HN 0.255 nan 8.270 nan 0.000 0.440 331 K N 2.707 123.007 120.400 -0.167 0.000 2.382 331 K HA 0.002 4.322 4.320 0.000 0.000 0.286 331 K C -0.493 175.846 176.600 -0.435 0.000 1.062 331 K CA 0.382 56.241 56.287 -0.713 0.000 1.000 331 K CB 0.401 32.502 32.500 -0.664 0.000 0.954 331 K HN 0.777 nan 8.250 nan 0.000 0.470 332 Q N 2.616 122.148 119.800 -0.446 0.000 2.129 332 Q HA 0.393 4.733 4.340 0.000 0.000 0.274 332 Q C 0.236 176.113 176.000 -0.205 0.000 0.854 332 Q CA -0.578 55.087 55.803 -0.230 0.000 1.123 332 Q CB 0.783 29.443 28.738 -0.130 0.000 1.226 332 Q HN 0.671 nan 8.270 nan 0.000 0.454 333 G N 0.497 109.143 108.800 -0.256 0.000 2.361 333 G HA2 -0.048 3.912 3.960 0.000 0.000 0.331 333 G HA3 -0.048 3.912 3.960 0.000 0.000 0.331 333 G C -1.764 173.024 174.900 -0.187 0.000 1.324 333 G CA -1.163 43.834 45.100 -0.171 0.000 0.984 333 G HN 0.075 nan 8.290 nan 0.000 0.586 334 Q N 0.776 120.518 119.800 -0.098 0.000 2.337 334 Q HA 0.481 4.821 4.340 0.000 0.000 0.255 334 Q C 1.372 177.368 176.000 -0.007 0.000 1.205 334 Q CA 1.787 57.557 55.803 -0.054 0.000 0.902 334 Q CB -0.294 28.422 28.738 -0.037 0.000 1.433 334 Q HN 2.446 nan 8.270 nan 0.000 0.471 335 G N 3.688 112.507 108.800 0.031 0.000 2.249 335 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 335 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 335 G C -0.399 174.669 174.900 0.280 0.000 1.036 335 G CA 0.429 45.703 45.100 0.290 0.000 0.824 335 G HN 0.584 nan 8.290 nan 0.000 0.504 336 Q N -1.322 118.464 119.800 -0.023 0.000 2.331 336 Q HA 0.626 4.966 4.340 0.000 0.000 0.267 336 Q C -0.670 175.238 176.000 -0.152 0.000 1.006 336 Q CA -0.664 55.168 55.803 0.048 0.000 0.818 336 Q CB 1.521 30.245 28.738 -0.022 0.000 1.276 336 Q HN 0.379 nan 8.270 nan 0.000 0.450 337 W N 0.563 121.938 121.300 0.126 0.000 2.902 337 W HA 0.628 5.288 4.660 0.000 0.000 0.346 337 W C -0.305 176.306 176.519 0.155 0.000 1.139 337 W CA -0.432 56.994 57.345 0.134 0.000 1.139 337 W CB 1.967 31.524 29.460 0.163 0.000 1.439 337 W HN 0.309 nan 8.180 nan 0.000 0.558 338 T N 1.098 115.871 114.554 0.366 0.000 2.900 338 T HA 0.600 4.950 4.350 0.000 0.000 0.303 338 T C -1.702 173.193 174.700 0.325 0.000 1.142 338 T CA -0.661 61.582 62.100 0.239 0.000 1.007 338 T CB 1.696 70.615 68.868 0.085 0.000 1.156 338 T HN 0.296 nan 8.240 nan 0.000 0.490 339 Y N -0.542 119.817 120.300 0.100 0.000 2.625 339 Y HA 0.785 5.335 4.550 0.000 0.000 0.338 339 Y C -1.346 174.575 175.900 0.034 0.000 1.123 339 Y CA -1.364 56.777 58.100 0.067 0.000 1.046 339 Y CB 1.280 39.785 38.460 0.075 0.000 1.299 339 Y HN 0.464 nan 8.280 nan 0.000 0.464 340 Q N 2.314 122.174 119.800 0.099 0.000 2.372 340 Q HA 0.623 4.963 4.340 0.000 0.000 0.273 340 Q C -1.513 174.506 176.000 0.031 0.000 1.078 340 Q CA -0.808 55.008 55.803 0.022 0.000 0.806 340 Q CB 3.169 31.926 28.738 0.030 0.000 1.332 340 Q HN 0.892 nan 8.270 nan 0.000 0.435 341 I N 2.947 123.530 120.570 0.022 0.000 2.378 341 I HA 0.492 4.662 4.170 0.000 0.000 0.291 341 I C -0.852 175.209 176.117 -0.093 0.000 0.992 341 I CA -1.011 60.210 61.300 -0.131 0.000 1.154 341 I CB 0.845 38.825 38.000 -0.033 0.000 1.315 341 I HN 0.668 nan 8.210 nan 0.000 0.448 342 Y N 2.805 123.025 120.300 -0.132 0.000 2.638 342 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 342 Y C -0.012 175.811 175.900 -0.128 0.000 1.084 342 Y CA -0.943 57.088 58.100 -0.114 0.000 1.068 342 Y CB 1.296 39.701 38.460 -0.091 0.000 1.294 342 Y HN 0.390 nan 8.280 nan 0.000 0.480 343 Q N -0.155 119.768 119.800 0.206 0.000 2.185 343 Q HA 0.329 4.669 4.340 0.000 0.000 0.234 343 Q C -0.995 175.088 176.000 0.139 0.000 0.819 343 Q CA 0.159 56.034 55.803 0.119 0.000 0.961 343 Q CB 1.631 30.384 28.738 0.026 0.000 1.140 343 Q HN 0.746 nan 8.270 nan 0.000 0.492 344 E N 1.252 121.528 120.200 0.126 0.000 2.335 344 E HA 0.238 4.588 4.350 0.000 0.000 0.280 344 E C -2.805 173.711 176.600 -0.139 0.000 0.918 344 E CA -2.129 54.277 56.400 0.010 0.000 0.765 344 E CB 2.464 32.169 29.700 0.008 0.000 1.218 344 E HN -0.137 nan 8.360 nan 0.000 0.425 345 P HA -0.040 nan 4.420 nan 0.000 0.262 345 P C -0.206 177.184 177.300 0.149 0.000 1.182 345 P CA 0.485 63.448 63.100 -0.228 0.000 0.761 345 P CB 0.073 31.802 31.700 0.049 0.000 0.795 346 F N -0.248 119.469 119.950 -0.388 0.000 2.794 346 F HA -0.226 4.301 4.527 0.000 0.000 0.335 346 F C 0.634 176.316 175.800 -0.198 0.000 0.653 346 F CA 1.055 58.913 58.000 -0.236 0.000 1.266 346 F CB -1.984 36.914 39.000 -0.169 0.000 1.666 346 F HN 0.365 nan 8.300 nan 0.000 0.314 347 K N 1.259 121.637 120.400 -0.036 0.000 2.414 347 K HA 0.316 4.636 4.320 0.000 0.000 0.251 347 K C -0.224 176.348 176.600 -0.046 0.000 1.037 347 K CA -0.597 55.658 56.287 -0.053 0.000 0.980 347 K CB 0.636 33.133 32.500 -0.004 0.000 1.280 347 K HN -0.071 nan 8.250 nan 0.000 0.451 348 N N 4.287 122.906 118.700 -0.136 0.000 2.482 348 N HA 0.103 4.843 4.740 0.000 0.000 0.242 348 N C 1.339 176.818 175.510 -0.052 0.000 1.100 348 N CA -0.044 52.956 53.050 -0.083 0.000 0.946 348 N CB 0.594 38.971 38.487 -0.183 0.000 1.227 348 N HN 0.442 nan 8.380 nan 0.000 0.508 349 L N 1.268 122.540 121.223 0.082 0.000 2.030 349 L HA -0.274 4.066 4.340 0.000 0.000 0.222 349 L C 1.316 178.393 176.870 0.346 0.000 1.082 349 L CA 1.706 56.695 54.840 0.248 0.000 0.785 349 L CB -0.311 41.907 42.059 0.266 0.000 0.895 349 L HN 0.603 nan 8.230 nan 0.000 0.439 350 K N -2.135 118.406 120.400 0.234 0.000 2.395 350 K HA 0.444 4.764 4.320 0.000 0.000 0.272 350 K C -0.651 175.957 176.600 0.012 0.000 0.984 350 K CA -0.242 56.155 56.287 0.184 0.000 0.816 350 K CB 1.765 34.409 32.500 0.240 0.000 1.504 350 K HN -0.014 nan 8.250 nan 0.000 0.375 351 T N -3.153 111.351 114.554 -0.084 0.000 2.565 351 T HA 0.848 5.198 4.350 0.000 0.000 0.266 351 T C -0.017 174.328 174.700 -0.591 0.000 0.905 351 T CA -0.392 61.526 62.100 -0.304 0.000 1.122 351 T CB 1.323 70.044 68.868 -0.244 0.000 1.437 351 T HN 1.254 nan 8.240 nan 0.000 0.506 352 G N 0.267 108.512 108.800 -0.925 0.000 2.340 352 G HA2 0.480 4.440 3.960 0.000 0.000 0.300 352 G HA3 0.480 4.440 3.960 0.000 0.000 0.300 352 G C -1.954 172.670 174.900 -0.461 0.000 1.488 352 G CA -0.759 43.875 45.100 -0.776 0.000 0.878 352 G HN 0.913 nan 8.290 nan 0.000 0.618 353 K N -0.679 119.751 120.400 0.051 0.000 2.166 353 K HA 0.773 5.093 4.320 0.000 0.000 0.245 353 K C -1.478 175.374 176.600 0.420 0.000 0.967 353 K CA -1.056 55.383 56.287 0.253 0.000 0.863 353 K CB 2.665 35.249 32.500 0.141 0.000 1.107 353 K HN 0.542 nan 8.250 nan 0.000 0.436 354 Y N 0.043 120.536 120.300 0.322 0.000 2.429 354 Y HA 0.512 5.062 4.550 0.000 0.000 0.342 354 Y C -0.874 175.171 175.900 0.241 0.000 1.004 354 Y CA -0.424 57.794 58.100 0.197 0.000 1.075 354 Y CB 2.238 40.726 38.460 0.047 0.000 1.214 354 Y HN 0.851 nan 8.280 nan 0.000 0.455 355 A N 5.804 128.413 122.820 -0.351 0.000 3.066 355 A HA 0.271 4.591 4.320 0.000 0.000 0.194 355 A C -0.818 176.640 177.584 -0.209 0.000 0.972 355 A CA -0.576 51.445 52.037 -0.027 0.000 1.183 355 A CB 0.106 19.137 19.000 0.051 0.000 1.269 355 A HN 0.576 nan 8.150 nan 0.000 0.567 356 R N 0.418 120.587 120.500 -0.553 0.000 2.428 356 R HA 0.544 4.885 4.340 0.000 0.000 0.294 356 R C -0.762 175.568 176.300 0.049 0.000 1.000 356 R CA -0.707 55.232 56.100 -0.270 0.000 0.960 356 R CB 1.195 31.259 30.300 -0.395 0.000 1.076 356 R HN 0.420 nan 8.270 nan 0.000 0.475 357 M N 4.729 124.348 119.600 0.031 0.000 2.435 357 M HA 0.247 4.727 4.480 0.000 0.000 0.344 357 M C -0.631 175.695 176.300 0.043 0.000 1.329 357 M CA 0.322 55.655 55.300 0.055 0.000 1.320 357 M CB 0.127 32.742 32.600 0.025 0.000 1.309 357 M HN 0.262 nan 8.290 nan 0.000 0.451 358 R N 3.765 124.306 120.500 0.069 0.000 2.235 358 R HA 0.676 5.016 4.340 0.000 0.000 0.338 358 R C -0.107 176.208 176.300 0.024 0.000 1.087 358 R CA 0.098 56.227 56.100 0.049 0.000 0.948 358 R CB 0.334 30.674 30.300 0.068 0.000 1.099 358 R HN 0.988 nan 8.270 nan 0.000 0.483 359 G N 0.694 109.495 108.800 0.002 0.000 2.459 359 G HA2 -0.010 3.950 3.960 0.000 0.000 0.685 359 G HA3 -0.010 3.950 3.960 0.000 0.000 0.685 359 G C -0.018 174.821 174.900 -0.102 0.000 1.303 359 G CA -0.411 44.673 45.100 -0.026 0.000 0.907 359 G HN 0.480 nan 8.290 nan 0.000 0.632 360 A N 0.114 122.788 122.820 -0.244 0.000 2.081 360 A HA 0.456 4.776 4.320 0.000 0.000 0.214 360 A C 0.838 178.020 177.584 -0.669 0.000 1.158 360 A CA 1.495 53.242 52.037 -0.483 0.000 0.724 360 A CB -0.118 18.484 19.000 -0.664 0.000 0.826 360 A HN 0.970 nan 8.150 nan 0.000 0.463 361 H N -1.531 117.555 119.070 0.027 0.000 2.771 361 H HA 0.621 5.177 4.556 0.000 0.000 0.361 361 H C -0.951 174.385 175.328 0.012 0.000 1.108 361 H CA -0.106 55.953 56.048 0.019 0.000 1.201 361 H CB 1.499 31.273 29.762 0.021 0.000 1.681 361 H HN 0.101 nan 8.280 nan 0.000 0.534 362 T N 1.506 116.121 114.554 0.101 0.000 2.739 362 T HA 0.401 4.751 4.350 0.000 0.000 0.303 362 T C -1.203 173.488 174.700 -0.016 0.000 1.389 362 T CA -0.800 61.312 62.100 0.020 0.000 1.001 362 T CB 1.814 70.689 68.868 0.012 0.000 1.436 362 T HN 0.889 nan 8.240 nan 0.000 0.500 363 N N -0.077 118.561 118.700 -0.103 0.000 3.157 363 N HA 0.454 5.194 4.740 0.000 0.000 0.291 363 N C 0.010 175.472 175.510 -0.080 0.000 1.515 363 N CA -0.653 52.334 53.050 -0.106 0.000 0.807 363 N CB 0.172 38.507 38.487 -0.254 0.000 1.672 363 N HN 0.340 nan 8.380 nan 0.000 0.592 364 D N -0.524 119.880 120.400 0.008 0.000 2.144 364 D HA -0.065 4.576 4.640 0.000 0.000 0.199 364 D C 1.553 177.810 176.300 -0.073 0.000 0.984 364 D CA 1.156 55.246 54.000 0.150 0.000 0.834 364 D CB -0.104 40.829 40.800 0.221 0.000 0.955 364 D HN 0.336 nan 8.370 nan 0.000 0.465 365 V N 1.072 120.789 119.914 -0.328 0.000 2.871 365 V HA -0.131 3.989 4.120 0.000 0.000 0.256 365 V C 2.268 178.108 176.094 -0.422 0.000 1.082 365 V CA 1.011 63.060 62.300 -0.418 0.000 1.105 365 V CB -0.240 31.169 31.823 -0.690 0.000 0.713 365 V HN 0.146 nan 8.190 nan 0.000 0.473 366 K N 0.202 120.315 120.400 -0.479 0.000 1.973 366 K HA -0.192 4.128 4.320 0.000 0.000 0.210 366 K C 2.293 178.682 176.600 -0.353 0.000 1.045 366 K CA 1.690 57.788 56.287 -0.315 0.000 0.937 366 K CB -0.290 32.046 32.500 -0.273 0.000 0.721 366 K HN 0.508 nan 8.250 nan 0.000 0.438 367 Q N 0.894 120.466 119.800 -0.380 0.000 2.045 367 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 367 Q C 2.100 177.430 176.000 -1.116 0.000 0.991 367 Q CA 1.198 56.625 55.803 -0.626 0.000 0.851 367 Q CB -0.288 28.224 28.738 -0.377 0.000 0.911 367 Q HN 0.275 nan 8.270 nan 0.000 0.418 368 L N 0.989 121.492 121.223 -1.200 0.000 2.353 368 L HA -0.138 4.202 4.340 0.000 0.000 0.220 368 L C 1.462 177.876 176.870 -0.761 0.000 1.133 368 L CA 1.569 55.721 54.840 -1.146 0.000 0.798 368 L CB -0.614 41.036 42.059 -0.682 0.000 0.922 368 L HN 0.309 nan 8.230 nan 0.000 0.445 369 T N -0.369 113.832 114.554 -0.587 0.000 2.894 369 T HA -0.092 4.258 4.350 0.000 0.000 0.258 369 T C 1.633 176.045 174.700 -0.480 0.000 1.043 369 T CA 1.049 62.883 62.100 -0.443 0.000 1.141 369 T CB 0.135 68.895 68.868 -0.179 0.000 0.873 369 T HN 0.413 nan 8.240 nan 0.000 0.449 370 E N 1.460 121.320 120.200 -0.566 0.000 2.047 370 E HA -0.024 4.326 4.350 0.000 0.000 0.191 370 E C 2.517 178.642 176.600 -0.793 0.000 0.987 370 E CA 1.031 57.074 56.400 -0.595 0.000 0.799 370 E CB -0.211 29.102 29.700 -0.646 0.000 0.752 370 E HN 0.423 nan 8.360 nan 0.000 0.449 371 A N 0.852 122.980 122.820 -1.154 0.000 1.972 371 A HA -0.133 4.187 4.320 0.000 0.000 0.219 371 A C 2.419 179.691 177.584 -0.520 0.000 1.169 371 A CA 1.030 52.527 52.037 -0.900 0.000 0.635 371 A CB -0.450 18.045 19.000 -0.841 0.000 0.810 371 A HN 0.124 nan 8.150 nan 0.000 0.446 372 V N -0.673 118.908 119.914 -0.554 0.000 2.548 372 V HA -0.248 3.872 4.120 0.000 0.000 0.249 372 V C 2.572 178.463 176.094 -0.339 0.000 1.055 372 V CA 2.093 64.082 62.300 -0.519 0.000 1.065 372 V CB -0.667 30.624 31.823 -0.886 0.000 0.681 372 V HN 0.628 nan 8.190 nan 0.000 0.462 373 Q N 0.125 119.739 119.800 -0.311 0.000 2.046 373 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 373 Q C 2.310 178.257 176.000 -0.089 0.000 0.975 373 Q CA 2.119 57.825 55.803 -0.161 0.000 0.836 373 Q CB -0.255 28.403 28.738 -0.133 0.000 0.896 373 Q HN 0.639 nan 8.270 nan 0.000 0.428 374 K N 0.556 120.893 120.400 -0.105 0.000 2.044 374 K HA -0.197 4.123 4.320 0.000 0.000 0.210 374 K C 1.736 178.304 176.600 -0.054 0.000 1.049 374 K CA 1.641 57.911 56.287 -0.027 0.000 0.927 374 K CB -0.198 32.341 32.500 0.065 0.000 0.713 374 K HN 0.178 nan 8.250 nan 0.000 0.443 375 I N 1.063 121.553 120.570 -0.134 0.000 2.546 375 I HA -0.196 3.974 4.170 0.000 0.000 0.255 375 I C 1.954 178.082 176.117 0.018 0.000 1.163 375 I CA 1.081 62.293 61.300 -0.147 0.000 1.457 375 I CB -0.199 37.627 38.000 -0.291 0.000 1.092 375 I HN 0.301 nan 8.210 nan 0.000 0.434 376 T N -0.057 114.550 114.554 0.089 0.000 2.643 376 T HA -0.184 4.166 4.350 0.000 0.000 0.264 376 T C 1.915 176.657 174.700 0.069 0.000 1.045 376 T CA 2.203 64.374 62.100 0.119 0.000 1.155 376 T CB -0.562 68.376 68.868 0.115 0.000 0.863 376 T HN 0.319 nan 8.240 nan 0.000 0.420 377 T N 1.607 116.186 114.554 0.042 0.000 2.788 377 T HA -0.102 4.248 4.350 0.000 0.000 0.268 377 T C 1.934 176.643 174.700 0.015 0.000 1.044 377 T CA 1.416 63.536 62.100 0.032 0.000 1.139 377 T CB -0.281 68.604 68.868 0.028 0.000 0.867 377 T HN 0.562 nan 8.240 nan 0.000 0.454 378 E N 0.969 121.174 120.200 0.008 0.000 2.077 378 E HA -0.143 4.207 4.350 0.000 0.000 0.193 378 E C 2.216 178.780 176.600 -0.061 0.000 0.989 378 E CA 1.343 57.726 56.400 -0.027 0.000 0.800 378 E CB -0.092 29.607 29.700 -0.001 0.000 0.746 378 E HN 0.364 nan 8.360 nan 0.000 0.452 379 S N 0.511 116.246 115.700 0.058 0.000 2.402 379 S HA -0.092 4.378 4.470 0.000 0.000 0.229 379 S C 1.921 176.594 174.600 0.122 0.000 1.021 379 S CA 0.901 59.233 58.200 0.221 0.000 0.974 379 S CB -0.176 63.211 63.200 0.311 0.000 0.800 379 S HN 0.321 nan 8.310 nan 0.000 0.484 380 I N 1.042 121.648 120.570 0.059 0.000 2.315 380 I HA -0.127 4.043 4.170 0.000 0.000 0.248 380 I C 2.083 178.187 176.117 -0.021 0.000 1.117 380 I CA 0.898 62.223 61.300 0.043 0.000 1.404 380 I CB -0.429 37.597 38.000 0.044 0.000 1.071 380 I HN 0.176 nan 8.210 nan 0.000 0.419 381 V N 1.188 121.058 119.914 -0.074 0.000 2.323 381 V HA -0.230 3.890 4.120 0.000 0.000 0.244 381 V C 2.247 178.213 176.094 -0.212 0.000 1.041 381 V CA 1.741 63.977 62.300 -0.106 0.000 1.025 381 V CB -0.284 31.484 31.823 -0.091 0.000 0.656 381 V HN 0.306 nan 8.190 nan 0.000 0.451 382 I N -1.572 118.733 120.570 -0.442 0.000 2.333 382 I HA -0.151 4.019 4.170 0.000 0.000 0.246 382 I C 2.098 177.699 176.117 -0.860 0.000 1.106 382 I CA 1.492 62.320 61.300 -0.787 0.000 1.411 382 I CB -0.219 36.909 38.000 -1.454 0.000 1.082 382 I HN 0.404 nan 8.210 nan 0.000 0.420 383 W N 0.035 121.215 121.300 -0.200 0.000 2.865 383 W HA 0.383 5.043 4.660 0.000 0.000 0.300 383 W C 1.370 177.803 176.519 -0.143 0.000 1.096 383 W CA 0.579 57.730 57.345 -0.324 0.000 1.524 383 W CB -0.202 28.876 29.460 -0.637 0.000 0.991 383 W HN 0.267 nan 8.180 nan 0.000 0.571 384 G N 2.719 111.572 108.800 0.089 0.000 2.160 384 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 384 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 384 G C 0.104 175.069 174.900 0.108 0.000 1.022 384 G CA 0.939 46.089 45.100 0.083 0.000 0.741 384 G HN 0.341 nan 8.290 nan 0.000 0.508 385 K N -1.854 118.623 120.400 0.129 0.000 2.617 385 K HA 0.717 5.037 4.320 0.000 0.000 0.293 385 K C -0.516 176.143 176.600 0.098 0.000 1.034 385 K CA -0.356 55.995 56.287 0.106 0.000 0.884 385 K CB 0.755 33.319 32.500 0.107 0.000 1.541 385 K HN 0.568 nan 8.250 nan 0.000 0.409 386 T N -0.393 114.201 114.554 0.066 0.000 2.859 386 T HA 0.523 4.873 4.350 0.000 0.000 0.281 386 T C -2.264 172.397 174.700 -0.064 0.000 1.005 386 T CA -1.655 60.468 62.100 0.039 0.000 1.025 386 T CB 1.204 70.131 68.868 0.099 0.000 0.977 386 T HN 0.469 nan 8.240 nan 0.000 0.458 387 P HA 0.306 nan 4.420 nan 0.000 0.274 387 P C -0.636 176.409 177.300 -0.426 0.000 1.246 387 P CA -0.739 62.121 63.100 -0.400 0.000 0.795 387 P CB 0.797 32.134 31.700 -0.605 0.000 1.006 388 K N 0.903 121.107 120.400 -0.327 0.000 2.270 388 K HA 0.340 4.660 4.320 0.000 0.000 0.276 388 K C -0.214 176.167 176.600 -0.366 0.000 1.023 388 K CA -0.018 56.147 56.287 -0.204 0.000 0.955 388 K CB 0.166 32.604 32.500 -0.104 0.000 0.975 388 K HN 0.329 nan 8.250 nan 0.000 0.471 389 F N 1.530 121.443 119.950 -0.062 0.000 2.470 389 F HA 0.340 4.867 4.527 0.000 0.000 0.329 389 F C 0.397 176.212 175.800 0.025 0.000 1.072 389 F CA -0.753 57.210 58.000 -0.062 0.000 0.989 389 F CB 1.309 40.251 39.000 -0.096 0.000 1.193 389 F HN 0.066 nan 8.300 nan 0.000 0.481 390 K N 3.948 124.462 120.400 0.190 0.000 2.559 390 K HA 0.489 4.809 4.320 0.000 0.000 0.249 390 K C -1.560 175.150 176.600 0.184 0.000 0.958 390 K CA -0.621 55.781 56.287 0.192 0.000 0.901 390 K CB 1.734 34.295 32.500 0.101 0.000 1.124 390 K HN 0.303 nan 8.250 nan 0.000 0.437 391 L N 3.917 125.294 121.223 0.257 0.000 2.334 391 L HA 0.466 4.806 4.340 0.000 0.000 0.276 391 L C -1.852 175.126 176.870 0.180 0.000 1.014 391 L CA -2.493 52.389 54.840 0.071 0.000 0.815 391 L CB 1.264 43.111 42.059 -0.353 0.000 1.268 391 L HN 0.282 nan 8.230 nan 0.000 0.428 392 P HA 0.173 nan 4.420 nan 0.000 0.237 392 P C -0.257 177.220 177.300 0.295 0.000 1.723 392 P CA 0.483 63.692 63.100 0.182 0.000 0.882 392 P CB 0.384 32.142 31.700 0.096 0.000 1.810 393 I N 0.456 121.253 120.570 0.377 0.000 2.686 393 I HA 0.226 4.396 4.170 0.000 0.000 0.295 393 I C -0.691 175.640 176.117 0.357 0.000 1.114 393 I CA -1.166 60.263 61.300 0.215 0.000 1.038 393 I CB 3.034 40.979 38.000 -0.093 0.000 1.238 393 I HN -0.088 nan 8.210 nan 0.000 0.420 394 Q N 6.676 126.481 119.800 0.010 0.000 2.243 394 Q HA 0.347 4.687 4.340 0.000 0.000 0.252 394 Q C 0.177 176.265 176.000 0.146 0.000 0.909 394 Q CA -1.000 54.642 55.803 -0.267 0.000 0.922 394 Q CB 1.636 30.028 28.738 -0.577 0.000 1.215 394 Q HN 0.432 nan 8.270 nan 0.000 0.427 395 K N 2.351 122.843 120.400 0.155 0.000 2.127 395 K HA -0.269 4.051 4.320 0.000 0.000 0.212 395 K C 1.349 178.108 176.600 0.266 0.000 1.050 395 K CA 1.890 58.333 56.287 0.260 0.000 0.929 395 K CB -0.163 32.346 32.500 0.014 0.000 0.715 395 K HN 0.653 nan 8.250 nan 0.000 0.457 396 E N 0.140 120.408 120.200 0.113 0.000 2.055 396 E HA -0.186 4.164 4.350 0.000 0.000 0.209 396 E C 2.156 178.850 176.600 0.157 0.000 1.036 396 E CA 2.421 58.880 56.400 0.099 0.000 0.849 396 E CB -0.790 28.921 29.700 0.018 0.000 0.767 396 E HN 0.335 nan 8.360 nan 0.000 0.461 397 T N 0.518 115.157 114.554 0.142 0.000 2.720 397 T HA -0.205 4.145 4.350 0.000 0.000 0.268 397 T C 1.365 176.222 174.700 0.262 0.000 1.037 397 T CA 1.283 63.467 62.100 0.140 0.000 1.144 397 T CB -0.547 68.367 68.868 0.076 0.000 0.864 397 T HN 0.393 nan 8.240 nan 0.000 0.444 398 W N 2.132 123.535 121.300 0.170 0.000 2.317 398 W HA -0.233 4.427 4.660 0.000 0.000 0.318 398 W C 1.812 178.553 176.519 0.369 0.000 1.227 398 W CA 1.681 59.176 57.345 0.250 0.000 1.269 398 W CB -0.201 29.421 29.460 0.270 0.000 1.155 398 W HN 0.361 nan 8.180 nan 0.000 0.484 399 E N -0.264 120.101 120.200 0.276 0.000 2.150 399 E HA -0.170 4.180 4.350 0.000 0.000 0.193 399 E C 2.080 178.780 176.600 0.166 0.000 0.985 399 E CA 2.272 58.860 56.400 0.315 0.000 0.814 399 E CB -0.554 29.356 29.700 0.351 0.000 0.752 399 E HN 0.143 nan 8.360 nan 0.000 0.466 400 T N 0.479 115.106 114.554 0.121 0.000 2.737 400 T HA -0.210 4.140 4.350 0.000 0.000 0.269 400 T C 1.272 175.986 174.700 0.024 0.000 1.040 400 T CA 1.318 63.455 62.100 0.062 0.000 1.142 400 T CB -0.254 68.663 68.868 0.083 0.000 0.861 400 T HN 0.475 nan 8.240 nan 0.000 0.456 401 W N 0.973 122.169 121.300 -0.173 0.000 2.588 401 W HA 0.027 4.687 4.660 0.000 0.000 0.277 401 W C 1.995 178.321 176.519 -0.321 0.000 1.221 401 W CA 0.003 57.206 57.345 -0.236 0.000 1.355 401 W CB -0.322 28.998 29.460 -0.233 0.000 1.083 401 W HN 0.436 nan 8.180 nan 0.000 0.581 402 W N 2.723 123.561 121.300 -0.770 0.000 2.538 402 W HA -0.099 4.562 4.660 0.000 0.000 0.254 402 W C 0.840 177.069 176.519 -0.483 0.000 1.249 402 W CA 1.438 58.280 57.345 -0.839 0.000 1.253 402 W CB -1.108 27.809 29.460 -0.904 0.000 1.130 402 W HN -0.214 nan 8.180 nan 0.000 0.618 403 T N 1.530 115.447 114.554 -1.062 0.000 2.866 403 T HA -0.077 4.273 4.350 0.000 0.000 0.250 403 T C 1.468 175.818 174.700 -0.584 0.000 1.033 403 T CA 1.719 63.223 62.100 -0.994 0.000 1.145 403 T CB 0.044 68.576 68.868 -0.560 0.000 0.866 403 T HN 0.177 nan 8.240 nan 0.000 0.434 404 E N -0.478 119.489 120.200 -0.388 0.000 2.285 404 E HA 0.004 4.354 4.350 0.000 0.000 0.194 404 E C -0.080 176.411 176.600 -0.182 0.000 0.997 404 E CA 0.161 56.453 56.400 -0.180 0.000 0.845 404 E CB 0.099 29.791 29.700 -0.013 0.000 0.782 404 E HN 0.384 nan 8.360 nan 0.000 0.491 405 Y N 0.817 120.638 120.300 -0.798 0.000 2.319 405 Y HA 0.054 4.604 4.550 0.000 0.000 0.328 405 Y C 0.176 175.739 175.900 -0.561 0.000 1.133 405 Y CA -1.481 56.009 58.100 -1.017 0.000 1.265 405 Y CB 0.393 37.737 38.460 -1.860 0.000 1.218 405 Y HN 0.047 nan 8.280 nan 0.000 0.508 406 W N 2.447 123.249 121.300 -0.830 0.000 3.127 406 W HA 0.403 5.063 4.660 0.000 0.000 0.344 406 W C -0.738 175.442 176.519 -0.565 0.000 1.151 406 W CA -0.423 56.583 57.345 -0.566 0.000 1.765 406 W CB 0.030 29.253 29.460 -0.395 0.000 1.085 406 W HN 0.216 nan 8.180 nan 0.000 0.596 407 Q N 1.860 121.001 119.800 -1.099 0.000 2.293 407 Q HA 0.499 4.839 4.340 0.000 0.000 0.261 407 Q C 0.123 175.908 176.000 -0.358 0.000 0.960 407 Q CA -0.515 54.913 55.803 -0.626 0.000 0.882 407 Q CB 1.798 30.119 28.738 -0.694 0.000 1.275 407 Q HN 0.131 nan 8.270 nan 0.000 0.445 408 A N 2.469 125.225 122.820 -0.107 0.000 2.587 408 A HA 0.192 4.512 4.320 0.000 0.000 0.235 408 A C 0.200 177.870 177.584 0.143 0.000 1.044 408 A CA 0.748 52.816 52.037 0.052 0.000 0.754 408 A CB 0.126 19.169 19.000 0.071 0.000 0.968 408 A HN 0.609 nan 8.150 nan 0.000 0.509 409 T N 1.808 116.526 114.554 0.274 0.000 2.916 409 T HA 0.559 4.909 4.350 0.000 0.000 0.305 409 T C -1.688 173.394 174.700 0.637 0.000 1.119 409 T CA -0.234 62.104 62.100 0.396 0.000 1.008 409 T CB 0.679 69.779 68.868 0.387 0.000 1.129 409 T HN 0.899 nan 8.240 nan 0.000 0.480 410 W N 4.307 125.836 121.300 0.381 0.000 3.137 410 W HA 0.778 5.438 4.660 0.000 0.000 0.324 410 W C -2.343 174.157 176.519 -0.032 0.000 1.253 410 W CA -0.924 56.603 57.345 0.303 0.000 1.183 410 W CB 1.136 30.676 29.460 0.133 0.000 1.424 410 W HN 0.635 nan 8.180 nan 0.000 0.566 411 I N 5.239 124.900 120.570 -1.515 0.000 2.692 411 I HA 0.314 4.484 4.170 0.000 0.000 0.293 411 I C -1.939 172.959 176.117 -2.031 0.000 1.200 411 I CA -2.084 58.244 61.300 -1.620 0.000 1.036 411 I CB 2.514 39.597 38.000 -1.529 0.000 1.258 411 I HN 0.112 nan 8.210 nan 0.000 0.421 412 P HA 0.114 nan 4.420 nan 0.000 0.307 412 P C -0.663 176.537 177.300 -0.168 0.000 1.306 412 P CA -0.337 62.281 63.100 -0.804 0.000 0.742 412 P CB 0.281 31.838 31.700 -0.237 0.000 1.349 413 E N 0.450 120.676 120.200 0.043 0.000 3.434 413 E HA -0.127 4.224 4.350 0.000 0.000 0.248 413 E C -0.536 176.165 176.600 0.168 0.000 0.895 413 E CA 1.131 57.571 56.400 0.066 0.000 0.953 413 E CB -0.431 29.320 29.700 0.085 0.000 0.893 413 E HN 0.424 nan 8.360 nan 0.000 0.570 414 W N 3.367 124.611 121.300 -0.094 0.000 3.405 414 W HA 0.363 5.023 4.660 0.000 0.000 0.329 414 W C -1.087 175.417 176.519 -0.024 0.000 1.142 414 W CA -0.922 56.388 57.345 -0.060 0.000 1.235 414 W CB 0.139 29.499 29.460 -0.167 0.000 1.341 414 W HN 0.424 nan 8.180 nan 0.000 0.481 415 E N 3.947 124.209 120.200 0.103 0.000 2.283 415 E HA 0.263 4.613 4.350 0.000 0.000 0.278 415 E C -0.990 175.760 176.600 0.250 0.000 1.027 415 E CA -0.655 55.748 56.400 0.004 0.000 0.843 415 E CB 1.149 30.870 29.700 0.036 0.000 1.062 415 E HN 0.254 nan 8.360 nan 0.000 0.401 416 F N 4.464 124.399 119.950 -0.025 0.000 2.563 416 F HA 0.225 4.752 4.527 0.000 0.000 0.363 416 F C -0.962 174.937 175.800 0.163 0.000 1.123 416 F CA -0.224 57.900 58.000 0.206 0.000 1.307 416 F CB 0.748 39.798 39.000 0.084 0.000 1.115 416 F HN 0.204 nan 8.300 nan 0.000 0.592 417 V N 6.021 125.653 119.914 -0.471 0.000 2.525 417 V HA 0.162 4.282 4.120 0.000 0.000 0.299 417 V C -0.243 175.292 176.094 -0.932 0.000 1.034 417 V CA -1.038 60.915 62.300 -0.578 0.000 0.863 417 V CB 1.603 33.331 31.823 -0.157 0.000 0.999 417 V HN 0.731 nan 8.190 nan 0.000 0.423 418 N N 2.825 121.026 118.700 -0.831 0.000 3.259 418 N HA 0.020 4.760 4.740 0.000 0.000 0.308 418 N C 0.366 175.759 175.510 -0.196 0.000 1.334 418 N CA 0.158 52.915 53.050 -0.488 0.000 1.202 418 N CB 0.245 38.574 38.487 -0.264 0.000 1.485 418 N HN 0.668 nan 8.380 nan 0.000 0.549 419 T N 1.921 116.380 114.554 -0.159 0.000 3.598 419 T HA 0.265 4.615 4.350 0.000 0.000 0.343 419 T C -2.509 172.168 174.700 -0.038 0.000 1.697 419 T CA -1.867 60.188 62.100 -0.076 0.000 1.247 419 T CB -0.066 68.766 68.868 -0.061 0.000 1.210 419 T HN 0.247 nan 8.240 nan 0.000 0.820 420 P HA 0.232 nan 4.420 nan 0.000 0.269 420 P C -2.407 174.879 177.300 -0.024 0.000 1.215 420 P CA -1.140 61.956 63.100 -0.007 0.000 0.780 420 P CB -0.210 31.492 31.700 0.004 0.000 0.898 421 P HA 0.185 nan 4.420 nan 0.000 0.271 421 P C -0.296 176.996 177.300 -0.015 0.000 1.218 421 P CA 0.126 63.208 63.100 -0.031 0.000 0.780 421 P CB 0.657 32.326 31.700 -0.052 0.000 0.901 422 L N 1.725 122.952 121.223 0.008 0.000 2.379 422 L HA 0.320 4.660 4.340 0.000 0.000 0.269 422 L C 0.362 177.227 176.870 -0.009 0.000 1.084 422 L CA -1.362 53.511 54.840 0.055 0.000 0.802 422 L CB 1.291 43.425 42.059 0.125 0.000 1.175 422 L HN 0.120 nan 8.230 nan 0.000 0.448 423 V N 2.669 122.600 119.914 0.028 0.000 2.470 423 V HA 0.143 4.263 4.120 0.000 0.000 0.276 423 V C 0.267 176.313 176.094 -0.080 0.000 1.040 423 V CA -0.285 62.015 62.300 0.001 0.000 1.008 423 V CB 0.497 32.368 31.823 0.079 0.000 0.990 423 V HN 0.771 nan 8.190 nan 0.000 0.477 424 K N 5.061 125.340 120.400 -0.200 0.000 2.385 424 K HA 0.726 5.046 4.320 0.000 0.000 0.248 424 K C -1.279 175.112 176.600 -0.349 0.000 0.955 424 K CA -1.015 55.095 56.287 -0.294 0.000 0.816 424 K CB 2.113 34.347 32.500 -0.444 0.000 1.250 424 K HN 0.401 nan 8.250 nan 0.000 0.434 425 L N 2.925 123.986 121.223 -0.270 0.000 2.313 425 L HA 0.190 4.530 4.340 0.000 0.000 0.282 425 L C 0.310 177.039 176.870 -0.234 0.000 1.092 425 L CA -0.614 54.079 54.840 -0.245 0.000 0.831 425 L CB 0.299 42.247 42.059 -0.185 0.000 1.159 425 L HN 0.762 nan 8.230 nan 0.000 0.442 426 W N 3.107 124.297 121.300 -0.184 0.000 2.467 426 W HA -0.086 4.574 4.660 0.000 0.000 0.275 426 W C 0.323 176.881 176.519 0.066 0.000 1.239 426 W CA 0.401 57.724 57.345 -0.037 0.000 1.266 426 W CB 0.029 29.518 29.460 0.047 0.000 1.112 426 W HN 0.485 nan 8.180 nan 0.000 0.576 427 Y N -2.674 117.749 120.300 0.204 0.000 2.655 427 Y HA 0.651 5.201 4.550 0.000 0.000 0.336 427 Y C -0.895 175.066 175.900 0.102 0.000 1.154 427 Y CA -2.345 55.834 58.100 0.132 0.000 1.055 427 Y CB 0.683 39.219 38.460 0.127 0.000 1.295 427 Y HN -0.191 nan 8.280 nan 0.000 0.465 428 Q N 1.436 121.385 119.800 0.249 0.000 2.331 428 Q HA 0.621 4.961 4.340 0.000 0.000 0.272 428 Q C -1.911 174.237 176.000 0.246 0.000 1.062 428 Q CA -0.798 55.107 55.803 0.170 0.000 0.806 428 Q CB 2.212 31.008 28.738 0.096 0.000 1.312 428 Q HN 0.837 nan 8.270 nan 0.000 0.431 429 L N 2.805 124.168 121.223 0.233 0.000 2.371 429 L HA 0.319 4.659 4.340 0.000 0.000 0.272 429 L C 0.395 177.370 176.870 0.176 0.000 1.124 429 L CA -0.767 54.195 54.840 0.204 0.000 0.816 429 L CB 0.584 42.753 42.059 0.184 0.000 1.129 429 L HN 0.565 nan 8.230 nan 0.000 0.448 430 E N 1.988 122.310 120.200 0.203 0.000 2.408 430 E HA 0.046 4.396 4.350 0.000 0.000 0.259 430 E C 0.233 176.989 176.600 0.260 0.000 1.110 430 E CA 0.053 56.573 56.400 0.199 0.000 0.929 430 E CB 0.812 30.625 29.700 0.189 0.000 0.971 430 E HN 0.441 nan 8.360 nan 0.000 0.438 431 K N 0.457 120.957 120.400 0.166 0.000 2.335 431 K HA 0.108 4.429 4.320 0.000 0.000 0.195 431 K C 0.266 176.960 176.600 0.156 0.000 1.058 431 K CA 0.337 56.724 56.287 0.165 0.000 0.988 431 K CB 0.617 33.161 32.500 0.073 0.000 0.880 431 K HN 0.295 nan 8.250 nan 0.000 0.513 432 E N 0.930 121.105 120.200 -0.042 0.000 2.312 432 E HA 0.293 4.643 4.350 0.000 0.000 0.267 432 E C -2.683 173.470 176.600 -0.746 0.000 0.894 432 E CA -2.462 53.740 56.400 -0.330 0.000 0.773 432 E CB 1.737 31.332 29.700 -0.174 0.000 1.241 432 E HN -0.111 nan 8.360 nan 0.000 0.432 433 P HA 0.114 nan 4.420 nan 0.000 0.268 433 P C -0.045 177.036 177.300 -0.365 0.000 1.208 433 P CA 0.127 62.632 63.100 -0.990 0.000 0.777 433 P CB 0.549 31.884 31.700 -0.609 0.000 0.875 434 I N 1.900 122.363 120.570 -0.178 0.000 2.308 434 I HA 0.065 4.235 4.170 0.000 0.000 0.293 434 I C 0.633 176.719 176.117 -0.051 0.000 1.078 434 I CA -0.892 60.364 61.300 -0.073 0.000 1.292 434 I CB 0.567 38.564 38.000 -0.004 0.000 1.423 434 I HN 0.041 nan 8.210 nan 0.000 0.493 435 V N 7.013 126.895 119.914 -0.053 0.000 2.625 435 V HA -0.061 4.059 4.120 0.000 0.000 0.305 435 V C 1.522 177.606 176.094 -0.016 0.000 1.055 435 V CA 1.726 64.005 62.300 -0.035 0.000 1.209 435 V CB 0.119 31.924 31.823 -0.030 0.000 0.877 435 V HN 1.172 nan 8.190 nan 0.000 0.489 436 G N 3.593 112.387 108.800 -0.009 0.000 2.189 436 G HA2 -0.177 3.783 3.960 0.000 0.000 0.267 436 G HA3 -0.177 3.783 3.960 0.000 0.000 0.267 436 G C 0.424 175.328 174.900 0.007 0.000 0.975 436 G CA 0.391 45.490 45.100 -0.001 0.000 0.644 436 G HN 1.589 nan 8.290 nan 0.000 0.537 437 A N -0.253 122.574 122.820 0.012 0.000 2.286 437 A HA 0.693 5.013 4.320 0.000 0.000 0.286 437 A C 0.463 178.069 177.584 0.037 0.000 1.097 437 A CA 0.465 52.519 52.037 0.027 0.000 0.821 437 A CB 0.481 19.501 19.000 0.033 0.000 1.076 437 A HN 0.694 nan 8.150 nan 0.000 0.490 438 E N 0.101 120.336 120.200 0.058 0.000 2.384 438 E HA 0.239 4.589 4.350 0.000 0.000 0.266 438 E C -0.760 175.896 176.600 0.093 0.000 1.012 438 E CA 0.208 56.637 56.400 0.048 0.000 0.901 438 E CB 0.407 30.151 29.700 0.074 0.000 0.967 438 E HN 0.491 nan 8.360 nan 0.000 0.435 439 T N 5.412 119.967 114.554 0.002 0.000 2.788 439 T HA 0.291 4.641 4.350 0.000 0.000 0.296 439 T C -0.973 173.677 174.700 -0.083 0.000 1.009 439 T CA -0.414 61.689 62.100 0.004 0.000 0.949 439 T CB -0.050 68.812 68.868 -0.009 0.000 0.946 439 T HN 0.242 nan 8.240 nan 0.000 0.453 440 F N 2.975 122.818 119.950 -0.177 0.000 2.404 440 F HA 0.366 4.893 4.527 0.000 0.000 0.358 440 F C 0.072 175.759 175.800 -0.189 0.000 1.120 440 F CA -1.299 56.608 58.000 -0.154 0.000 1.144 440 F CB 0.378 39.234 39.000 -0.240 0.000 1.133 440 F HN 0.520 nan 8.300 nan 0.000 0.495 441 Y N 3.436 123.801 120.300 0.108 0.000 2.504 441 Y HA 0.410 4.960 4.550 0.000 0.000 0.351 441 Y C 0.328 176.322 175.900 0.157 0.000 0.988 441 Y CA -0.836 57.319 58.100 0.091 0.000 1.239 441 Y CB 0.493 38.973 38.460 0.033 0.000 1.128 441 Y HN 0.382 nan 8.280 nan 0.000 0.525 442 V N 0.174 120.219 119.914 0.218 0.000 2.732 442 V HA 0.811 4.931 4.120 0.000 0.000 0.310 442 V C -0.734 175.441 176.094 0.135 0.000 1.053 442 V CA -0.460 61.972 62.300 0.220 0.000 0.957 442 V CB 2.096 34.031 31.823 0.186 0.000 1.018 442 V HN 0.609 nan 8.190 nan 0.000 0.452 443 D N 0.704 121.173 120.400 0.114 0.000 2.639 443 D HA 0.794 5.434 4.640 0.000 0.000 0.271 443 D C -0.331 176.004 176.300 0.059 0.000 1.254 443 D CA 0.507 54.545 54.000 0.064 0.000 0.810 443 D CB 2.230 43.043 40.800 0.022 0.000 1.351 443 D HN 1.127 nan 8.370 nan 0.000 0.427 444 G N -0.881 107.945 108.800 0.044 0.000 2.733 444 G HA2 0.847 4.807 3.960 0.000 0.000 0.288 444 G HA3 0.847 4.807 3.960 0.000 0.000 0.288 444 G C -1.663 173.254 174.900 0.030 0.000 1.373 444 G CA -0.422 44.702 45.100 0.040 0.000 0.895 444 G HN 0.693 nan 8.290 nan 0.000 0.479 445 A N -1.005 121.832 122.820 0.029 0.000 2.500 445 A HA 0.867 5.187 4.320 0.000 0.000 0.291 445 A C -0.225 177.374 177.584 0.026 0.000 1.048 445 A CA 0.310 52.366 52.037 0.032 0.000 0.791 445 A CB 0.929 19.952 19.000 0.039 0.000 1.309 445 A HN 2.144 nan 8.150 nan 0.000 0.397 446 A N 1.606 124.439 122.820 0.023 0.000 2.284 446 A HA 0.895 5.215 4.320 0.000 0.000 0.317 446 A C -0.152 177.442 177.584 0.017 0.000 1.120 446 A CA -0.671 51.375 52.037 0.016 0.000 0.900 446 A CB 0.957 19.962 19.000 0.007 0.000 1.319 446 A HN 0.916 nan 8.150 nan 0.000 0.494 447 N N -0.192 118.515 118.700 0.012 0.000 2.690 447 N HA 0.139 4.879 4.740 0.000 0.000 0.255 447 N C 0.477 175.991 175.510 0.007 0.000 1.195 447 N CA -0.426 52.630 53.050 0.010 0.000 0.790 447 N CB 0.640 39.133 38.487 0.009 0.000 1.216 447 N HN 0.608 nan 8.380 nan 0.000 0.528 448 R N 0.772 121.276 120.500 0.007 0.000 2.204 448 R HA -0.239 4.101 4.340 0.000 0.000 0.253 448 R C 1.083 177.385 176.300 0.004 0.000 1.172 448 R CA 1.510 57.612 56.100 0.004 0.000 0.994 448 R CB 0.099 30.401 30.300 0.004 0.000 0.874 448 R HN 0.621 nan 8.270 nan 0.000 0.462 449 E N 0.535 120.737 120.200 0.004 0.000 2.011 449 E HA -0.110 4.240 4.350 0.000 0.000 0.191 449 E C 1.723 178.325 176.600 0.004 0.000 0.980 449 E CA 2.082 58.485 56.400 0.004 0.000 0.814 449 E CB -0.216 29.486 29.700 0.004 0.000 0.775 449 E HN 0.276 nan 8.360 nan 0.000 0.454 450 T N -2.023 112.533 114.554 0.005 0.000 3.113 450 T HA 0.139 4.489 4.350 0.000 0.000 0.256 450 T C 0.551 175.254 174.700 0.005 0.000 1.131 450 T CA 0.421 62.524 62.100 0.005 0.000 1.074 450 T CB -0.009 68.862 68.868 0.005 0.000 0.944 450 T HN 0.152 nan 8.240 nan 0.000 0.516 451 K N -0.707 119.696 120.400 0.005 0.000 3.472 451 K HA -0.123 4.197 4.320 0.000 0.000 0.315 451 K C -0.363 176.241 176.600 0.007 0.000 1.320 451 K CA 0.317 56.608 56.287 0.006 0.000 0.962 451 K CB -2.290 30.213 32.500 0.005 0.000 1.251 451 K HN 0.398 nan 8.250 nan 0.000 0.443 452 L N 0.618 121.846 121.223 0.008 0.000 2.349 452 L HA 0.524 4.864 4.340 0.000 0.000 0.275 452 L C 1.286 178.162 176.870 0.010 0.000 1.115 452 L CA 0.710 55.556 54.840 0.009 0.000 0.820 452 L CB 1.356 43.420 42.059 0.008 0.000 1.135 452 L HN 0.251 nan 8.230 nan 0.000 0.445 453 G N 2.288 111.096 108.800 0.012 0.000 2.733 453 G HA2 0.721 4.681 3.960 0.000 0.000 0.288 453 G HA3 0.721 4.681 3.960 0.000 0.000 0.288 453 G C -1.339 173.570 174.900 0.015 0.000 1.373 453 G CA -0.640 44.469 45.100 0.015 0.000 0.895 453 G HN 0.398 nan 8.290 nan 0.000 0.479 454 K N -0.691 119.719 120.400 0.017 0.000 2.422 454 K HA 0.729 5.049 4.320 0.000 0.000 0.251 454 K C -0.838 175.775 176.600 0.022 0.000 0.933 454 K CA -0.614 55.681 56.287 0.014 0.000 0.798 454 K CB 2.609 35.113 32.500 0.007 0.000 1.238 454 K HN 0.727 nan 8.250 nan 0.000 0.428 455 A N 1.148 123.982 122.820 0.023 0.000 2.435 455 A HA 0.945 5.265 4.320 0.000 0.000 0.304 455 A C -0.689 176.905 177.584 0.016 0.000 1.064 455 A CA -0.426 51.633 52.037 0.037 0.000 0.727 455 A CB 1.946 20.983 19.000 0.062 0.000 1.284 455 A HN 0.789 nan 8.150 nan 0.000 0.415 456 G N -0.568 108.249 108.800 0.028 0.000 2.342 456 G HA2 0.648 4.608 3.960 0.000 0.000 0.297 456 G HA3 0.648 4.608 3.960 0.000 0.000 0.297 456 G C -1.482 173.449 174.900 0.051 0.000 1.313 456 G CA 0.207 45.274 45.100 -0.054 0.000 0.830 456 G HN 2.035 nan 8.290 nan 0.000 0.506 457 Y N -2.698 117.666 120.300 0.106 0.000 2.689 457 Y HA 0.876 5.426 4.550 0.000 0.000 0.333 457 Y C -1.329 174.620 175.900 0.082 0.000 1.190 457 Y CA -1.950 56.234 58.100 0.141 0.000 1.063 457 Y CB 1.540 40.172 38.460 0.286 0.000 1.294 457 Y HN 0.957 nan 8.280 nan 0.000 0.466 458 V N 1.504 121.668 119.914 0.416 0.000 2.851 458 V HA 0.749 4.869 4.120 0.000 0.000 0.307 458 V C -0.927 175.265 176.094 0.164 0.000 1.129 458 V CA 0.277 62.716 62.300 0.232 0.000 0.932 458 V CB 2.152 34.034 31.823 0.098 0.000 1.024 458 V HN 1.325 nan 8.190 nan 0.000 0.426 459 T N 1.917 116.476 114.554 0.009 0.000 2.901 459 T HA 0.363 4.713 4.350 0.000 0.000 0.293 459 T C 0.943 175.603 174.700 -0.067 0.000 1.084 459 T CA -0.167 61.846 62.100 -0.146 0.000 1.008 459 T CB 1.685 70.179 68.868 -0.623 0.000 1.170 459 T HN 0.722 nan 8.240 nan 0.000 0.509 460 N N 1.707 120.387 118.700 -0.032 0.000 2.223 460 N HA -0.151 4.589 4.740 0.000 0.000 0.185 460 N C 1.369 176.854 175.510 -0.043 0.000 1.016 460 N CA 0.814 53.860 53.050 -0.006 0.000 0.863 460 N CB -0.334 38.173 38.487 0.033 0.000 0.983 460 N HN 0.669 nan 8.380 nan 0.000 0.429 461 R N -0.473 119.978 120.500 -0.081 0.000 2.307 461 R HA 0.099 4.439 4.340 0.000 0.000 0.199 461 R C 0.907 177.175 176.300 -0.053 0.000 1.000 461 R CA 0.659 56.721 56.100 -0.063 0.000 1.023 461 R CB 0.084 30.340 30.300 -0.072 0.000 0.908 461 R HN 0.547 nan 8.270 nan 0.000 0.473 462 G N 1.256 110.020 108.800 -0.059 0.000 2.205 462 G HA2 -0.215 3.745 3.960 0.000 0.000 0.180 462 G HA3 -0.215 3.745 3.960 0.000 0.000 0.180 462 G C -0.090 174.801 174.900 -0.016 0.000 1.004 462 G CA -0.421 44.659 45.100 -0.033 0.000 0.670 462 G HN 0.319 nan 8.290 nan 0.000 0.496 463 R N 0.458 120.948 120.500 -0.016 0.000 2.536 463 R HA 0.745 5.085 4.340 0.000 0.000 0.279 463 R C -0.246 176.140 176.300 0.143 0.000 1.001 463 R CA -0.558 55.574 56.100 0.053 0.000 1.027 463 R CB 1.076 31.422 30.300 0.078 0.000 1.096 463 R HN 0.502 nan 8.270 nan 0.000 0.502 464 Q N 1.320 121.188 119.800 0.114 0.000 2.340 464 Q HA 0.449 4.789 4.340 0.000 0.000 0.276 464 Q C -1.668 174.175 176.000 -0.262 0.000 1.048 464 Q CA -1.075 54.722 55.803 -0.009 0.000 0.832 464 Q CB 2.697 31.418 28.738 -0.028 0.000 1.373 464 Q HN 0.640 nan 8.270 nan 0.000 0.409 465 K N 1.323 121.261 120.400 -0.770 0.000 2.318 465 K HA 0.711 5.031 4.320 0.000 0.000 0.249 465 K C -1.442 174.923 176.600 -0.391 0.000 0.942 465 K CA -0.783 55.172 56.287 -0.553 0.000 0.808 465 K CB 2.401 34.506 32.500 -0.659 0.000 1.189 465 K HN 0.539 nan 8.250 nan 0.000 0.428 466 V N 2.875 122.669 119.914 -0.202 0.000 2.638 466 V HA 0.490 4.610 4.120 0.000 0.000 0.306 466 V C -0.840 175.209 176.094 -0.075 0.000 1.052 466 V CA -0.933 61.295 62.300 -0.121 0.000 0.885 466 V CB 1.830 33.606 31.823 -0.077 0.000 0.999 466 V HN 0.464 nan 8.190 nan 0.000 0.424 467 V N 2.860 122.746 119.914 -0.047 0.000 2.789 467 V HA 0.673 4.793 4.120 0.000 0.000 0.311 467 V C 0.034 176.126 176.094 -0.002 0.000 1.073 467 V CA -0.529 61.760 62.300 -0.019 0.000 0.921 467 V CB 2.687 34.507 31.823 -0.004 0.000 1.009 467 V HN 1.021 nan 8.190 nan 0.000 0.426 468 T N 3.218 117.774 114.554 0.003 0.000 2.794 468 T HA 0.748 5.098 4.350 0.000 0.000 0.280 468 T C -0.931 173.778 174.700 0.015 0.000 0.987 468 T CA -0.718 61.387 62.100 0.007 0.000 0.993 468 T CB 1.116 69.986 68.868 0.004 0.000 0.939 468 T HN 0.268 nan 8.240 nan 0.000 0.449 469 L N 3.178 124.411 121.223 0.017 0.000 2.305 469 L HA 0.443 4.783 4.340 0.000 0.000 0.284 469 L C 0.655 177.534 176.870 0.016 0.000 1.013 469 L CA -0.640 54.212 54.840 0.020 0.000 0.819 469 L CB 0.697 42.772 42.059 0.026 0.000 1.227 469 L HN 0.778 nan 8.230 nan 0.000 0.417 470 T N 1.514 116.077 114.554 0.014 0.000 2.898 470 T HA 0.114 4.464 4.350 0.000 0.000 0.301 470 T C 0.017 174.724 174.700 0.012 0.000 1.049 470 T CA -0.039 62.068 62.100 0.012 0.000 1.095 470 T CB 0.214 69.089 68.868 0.011 0.000 0.976 470 T HN 0.606 nan 8.240 nan 0.000 0.539 471 D N 1.088 121.494 120.400 0.010 0.000 2.704 471 D HA -0.130 4.510 4.640 0.000 0.000 0.232 471 D C 0.281 176.587 176.300 0.010 0.000 1.183 471 D CA 1.110 55.116 54.000 0.009 0.000 0.647 471 D CB -0.956 39.849 40.800 0.009 0.000 1.013 471 D HN 0.547 nan 8.370 nan 0.000 0.415 472 T N -2.042 112.518 114.554 0.010 0.000 2.735 472 T HA 0.803 5.153 4.350 0.000 0.000 0.262 472 T C 0.018 174.720 174.700 0.003 0.000 0.955 472 T CA 0.475 62.580 62.100 0.010 0.000 1.022 472 T CB 1.738 70.615 68.868 0.015 0.000 1.455 472 T HN 0.243 nan 8.240 nan 0.000 0.583 473 T N -0.784 113.769 114.554 -0.002 0.000 2.787 473 T HA 0.436 4.786 4.350 0.000 0.000 0.297 473 T C 0.641 175.327 174.700 -0.023 0.000 1.221 473 T CA -0.867 61.224 62.100 -0.016 0.000 1.006 473 T CB 0.917 69.767 68.868 -0.030 0.000 1.328 473 T HN 0.416 nan 8.240 nan 0.000 0.509 474 N N 0.214 118.892 118.700 -0.037 0.000 2.120 474 N HA -0.103 4.637 4.740 0.000 0.000 0.188 474 N C 1.720 177.187 175.510 -0.072 0.000 1.024 474 N CA 1.536 54.564 53.050 -0.037 0.000 0.852 474 N CB -0.373 38.094 38.487 -0.033 0.000 1.003 474 N HN 0.610 nan 8.380 nan 0.000 0.424 475 Q N 0.459 120.155 119.800 -0.174 0.000 2.297 475 Q HA 0.083 4.424 4.340 0.000 0.000 0.204 475 Q C 1.625 177.571 176.000 -0.090 0.000 0.962 475 Q CA 0.847 56.446 55.803 -0.340 0.000 0.879 475 Q CB 0.203 28.414 28.738 -0.879 0.000 0.947 475 Q HN 0.300 nan 8.270 nan 0.000 0.462 476 K N -0.551 119.830 120.400 -0.031 0.000 2.262 476 K HA -0.009 4.311 4.320 0.000 0.000 0.200 476 K C 2.089 178.719 176.600 0.050 0.000 1.049 476 K CA 1.458 57.768 56.287 0.037 0.000 0.979 476 K CB 0.204 32.720 32.500 0.026 0.000 0.773 476 K HN 0.334 nan 8.250 nan 0.000 0.474 477 T N -0.438 114.136 114.554 0.034 0.000 2.851 477 T HA -0.042 4.308 4.350 0.000 0.000 0.262 477 T C 1.677 176.417 174.700 0.067 0.000 1.043 477 T CA 0.562 62.690 62.100 0.047 0.000 1.140 477 T CB -0.035 68.852 68.868 0.033 0.000 0.872 477 T HN -0.029 nan 8.240 nan 0.000 0.446 478 E N 1.725 121.965 120.200 0.067 0.000 2.049 478 E HA -0.075 4.275 4.350 0.000 0.000 0.198 478 E C 2.239 178.915 176.600 0.127 0.000 1.007 478 E CA 1.110 57.571 56.400 0.101 0.000 0.809 478 E CB -0.638 29.136 29.700 0.124 0.000 0.749 478 E HN 0.514 nan 8.360 nan 0.000 0.450 479 L N 0.798 122.108 121.223 0.145 0.000 2.275 479 L HA -0.159 4.181 4.340 0.000 0.000 0.215 479 L C 2.604 179.545 176.870 0.118 0.000 1.119 479 L CA 0.662 55.583 54.840 0.134 0.000 0.790 479 L CB -0.173 41.974 42.059 0.147 0.000 0.919 479 L HN 0.089 nan 8.230 nan 0.000 0.443 480 Q N -0.274 119.597 119.800 0.117 0.000 2.049 480 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 480 Q C 2.425 178.526 176.000 0.169 0.000 0.971 480 Q CA 1.654 57.547 55.803 0.150 0.000 0.833 480 Q CB -0.182 28.624 28.738 0.113 0.000 0.896 480 Q HN 0.502 nan 8.270 nan 0.000 0.434 481 A N 0.558 123.458 122.820 0.134 0.000 1.933 481 A HA -0.138 4.182 4.320 0.000 0.000 0.218 481 A C 2.069 179.736 177.584 0.139 0.000 1.175 481 A CA 1.092 53.216 52.037 0.144 0.000 0.628 481 A CB -0.590 18.488 19.000 0.130 0.000 0.814 481 A HN 0.338 nan 8.150 nan 0.000 0.444 482 I N -2.150 118.489 120.570 0.115 0.000 2.761 482 I HA -0.154 4.016 4.170 0.000 0.000 0.261 482 I C 2.251 178.410 176.117 0.069 0.000 1.198 482 I CA 0.982 62.322 61.300 0.066 0.000 1.482 482 I CB -0.135 37.897 38.000 0.054 0.000 1.100 482 I HN 0.555 nan 8.210 nan 0.000 0.445 483 Y N 0.715 121.002 120.300 -0.022 0.000 2.301 483 Y HA -0.067 4.483 4.550 0.000 0.000 0.295 483 Y C 2.124 178.005 175.900 -0.032 0.000 1.119 483 Y CA 0.864 58.939 58.100 -0.042 0.000 1.162 483 Y CB -0.214 38.233 38.460 -0.021 0.000 1.046 483 Y HN -0.058 nan 8.280 nan 0.000 0.538 484 L N 1.148 122.344 121.223 -0.045 0.000 1.976 484 L HA -0.294 4.046 4.340 0.000 0.000 0.223 484 L C 2.663 179.494 176.870 -0.066 0.000 1.081 484 L CA 2.576 57.389 54.840 -0.045 0.000 0.784 484 L CB -1.490 40.658 42.059 0.148 0.000 0.896 484 L HN 0.360 nan 8.230 nan 0.000 0.438 485 A N -1.269 121.509 122.820 -0.069 0.000 1.948 485 A HA -0.219 4.101 4.320 0.000 0.000 0.220 485 A C 2.317 179.421 177.584 -0.799 0.000 1.177 485 A CA 2.074 53.748 52.037 -0.606 0.000 0.636 485 A CB -0.853 17.858 19.000 -0.482 0.000 0.815 485 A HN 0.487 nan 8.150 nan 0.000 0.449 486 L N -1.127 119.828 121.223 -0.446 0.000 2.017 486 L HA -0.249 4.091 4.340 0.000 0.000 0.208 486 L C 2.940 179.596 176.870 -0.357 0.000 1.073 486 L CA 1.631 56.248 54.840 -0.371 0.000 0.745 486 L CB -0.609 41.329 42.059 -0.201 0.000 0.894 486 L HN 0.501 nan 8.230 nan 0.000 0.432 487 Q N -0.172 119.387 119.800 -0.402 0.000 2.152 487 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 487 Q C 1.098 176.971 176.000 -0.211 0.000 0.985 487 Q CA 1.908 57.510 55.803 -0.335 0.000 0.863 487 Q CB -0.048 28.436 28.738 -0.423 0.000 0.904 487 Q HN 0.525 nan 8.270 nan 0.000 0.422 488 D N -0.544 119.722 120.400 -0.223 0.000 2.349 488 D HA 0.015 4.656 4.640 0.000 0.000 0.214 488 D C -0.087 176.170 176.300 -0.071 0.000 1.063 488 D CA 0.098 54.052 54.000 -0.076 0.000 0.847 488 D CB 0.415 41.284 40.800 0.115 0.000 0.933 488 D HN 0.088 nan 8.370 nan 0.000 0.513 489 S N -0.559 114.971 115.700 -0.284 0.000 2.616 489 S HA 0.659 5.129 4.470 0.000 0.000 0.277 489 S C 1.014 175.575 174.600 -0.065 0.000 1.234 489 S CA -0.751 57.352 58.200 -0.160 0.000 1.028 489 S CB 1.821 64.765 63.200 -0.427 0.000 0.988 489 S HN 0.091 nan 8.310 nan 0.000 0.522 490 G N 0.605 109.410 108.800 0.008 0.000 2.418 490 G HA2 0.216 4.176 3.960 0.000 0.000 0.276 490 G HA3 0.216 4.176 3.960 0.000 0.000 0.276 490 G C 0.413 175.302 174.900 -0.018 0.000 1.442 490 G CA -0.515 44.585 45.100 0.001 0.000 1.066 490 G HN 0.582 nan 8.290 nan 0.000 0.553 491 L N 0.219 121.439 121.223 -0.004 0.000 2.599 491 L HA 0.267 4.607 4.340 0.000 0.000 0.230 491 L C 0.857 177.728 176.870 0.002 0.000 1.141 491 L CA 0.766 55.604 54.840 -0.004 0.000 0.877 491 L CB -0.980 41.083 42.059 0.006 0.000 1.009 491 L HN 0.434 nan 8.230 nan 0.000 0.447 492 E N -1.150 119.053 120.200 0.006 0.000 2.278 492 E HA 0.479 4.829 4.350 0.000 0.000 0.272 492 E C -1.451 175.163 176.600 0.023 0.000 0.890 492 E CA -0.228 56.181 56.400 0.016 0.000 0.770 492 E CB 3.098 32.812 29.700 0.023 0.000 1.212 492 E HN -0.209 nan 8.360 nan 0.000 0.415 493 V N 2.645 122.572 119.914 0.021 0.000 3.114 493 V HA 0.507 4.627 4.120 0.000 0.000 0.308 493 V C -1.715 174.419 176.094 0.066 0.000 1.168 493 V CA -0.682 61.639 62.300 0.035 0.000 1.015 493 V CB 2.528 34.305 31.823 -0.077 0.000 1.050 493 V HN 0.591 nan 8.190 nan 0.000 0.433 494 N N 4.241 123.002 118.700 0.101 0.000 2.342 494 N HA 0.647 5.387 4.740 0.000 0.000 0.293 494 N C -1.207 174.332 175.510 0.049 0.000 1.026 494 N CA -0.222 52.895 53.050 0.112 0.000 0.857 494 N CB 2.119 40.680 38.487 0.123 0.000 1.256 494 N HN 0.604 nan 8.380 nan 0.000 0.484 495 I N 1.535 122.094 120.570 -0.018 0.000 2.436 495 I HA 0.341 4.511 4.170 0.000 0.000 0.289 495 I C -0.597 175.436 176.117 -0.140 0.000 1.010 495 I CA -1.004 60.254 61.300 -0.070 0.000 1.098 495 I CB 1.982 39.935 38.000 -0.078 0.000 1.266 495 I HN -0.014 nan 8.210 nan 0.000 0.434 496 V N 4.831 124.611 119.914 -0.224 0.000 2.347 496 V HA 0.434 4.554 4.120 0.000 0.000 0.280 496 V C 0.115 176.145 176.094 -0.107 0.000 1.021 496 V CA -0.313 61.847 62.300 -0.233 0.000 0.847 496 V CB 1.520 33.059 31.823 -0.472 0.000 0.990 496 V HN 0.806 nan 8.190 nan 0.000 0.444 497 T N 1.579 116.091 114.554 -0.069 0.000 2.916 497 T HA 0.418 4.768 4.350 0.000 0.000 0.292 497 T C 0.226 174.854 174.700 -0.121 0.000 1.055 497 T CA -0.468 61.619 62.100 -0.022 0.000 1.009 497 T CB 1.765 70.669 68.868 0.060 0.000 1.118 497 T HN 0.827 nan 8.240 nan 0.000 0.497 498 D N 1.127 121.463 120.400 -0.106 0.000 2.363 498 D HA 0.156 4.796 4.640 0.000 0.000 0.214 498 D C 0.456 176.884 176.300 0.213 0.000 1.093 498 D CA -0.160 53.694 54.000 -0.243 0.000 0.837 498 D CB 0.087 40.750 40.800 -0.229 0.000 0.948 498 D HN 0.250 nan 8.370 nan 0.000 0.507 499 S N 0.358 116.252 115.700 0.323 0.000 2.411 499 S HA 0.112 4.582 4.470 0.000 0.000 0.294 499 S C 0.892 175.724 174.600 0.386 0.000 1.115 499 S CA -0.516 57.895 58.200 0.351 0.000 1.071 499 S CB 1.207 64.554 63.200 0.246 0.000 0.967 499 S HN 0.160 nan 8.310 nan 0.000 0.488 500 Q N 3.548 123.520 119.800 0.285 0.000 2.224 500 Q HA -0.113 4.228 4.340 0.000 0.000 0.203 500 Q C 1.218 177.232 176.000 0.023 0.000 0.970 500 Q CA 1.337 57.097 55.803 -0.073 0.000 0.865 500 Q CB -0.058 28.576 28.738 -0.173 0.000 0.922 500 Q HN 1.000 nan 8.270 nan 0.000 0.445 501 Y N -0.448 119.859 120.300 0.012 0.000 2.176 501 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 501 Y C 2.031 177.951 175.900 0.032 0.000 1.122 501 Y CA 1.387 59.502 58.100 0.026 0.000 1.128 501 Y CB -0.426 38.063 38.460 0.049 0.000 1.005 501 Y HN 0.090 nan 8.280 nan 0.000 0.509 502 A N 0.957 123.916 122.820 0.232 0.000 1.883 502 A HA -0.236 4.084 4.320 0.000 0.000 0.217 502 A C 2.175 179.744 177.584 -0.025 0.000 1.186 502 A CA 1.916 53.985 52.037 0.054 0.000 0.624 502 A CB -1.389 17.716 19.000 0.174 0.000 0.822 502 A HN 0.623 nan 8.150 nan 0.000 0.444 503 L N 0.217 121.453 121.223 0.022 0.000 2.079 503 L HA -0.082 4.258 4.340 0.000 0.000 0.210 503 L C 2.258 179.073 176.870 -0.093 0.000 1.081 503 L CA 2.435 57.253 54.840 -0.037 0.000 0.752 503 L CB -1.087 40.931 42.059 -0.069 0.000 0.896 503 L HN 0.288 nan 8.230 nan 0.000 0.433 504 G N -0.367 108.368 108.800 -0.108 0.000 2.394 504 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 504 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 504 G C 1.619 176.579 174.900 0.100 0.000 1.176 504 G CA 0.960 46.029 45.100 -0.051 0.000 0.786 504 G HN 0.465 nan 8.290 nan 0.000 0.533 505 I N 0.649 121.180 120.570 -0.066 0.000 2.127 505 I HA -0.171 3.999 4.170 0.000 0.000 0.241 505 I C 2.645 178.784 176.117 0.037 0.000 1.075 505 I CA 1.162 62.411 61.300 -0.084 0.000 1.334 505 I CB -0.207 37.568 38.000 -0.374 0.000 1.040 505 I HN 0.141 nan 8.210 nan 0.000 0.405 506 I N -0.325 120.258 120.570 0.021 0.000 2.500 506 I HA -0.203 3.967 4.170 0.000 0.000 0.252 506 I C 2.504 178.742 176.117 0.202 0.000 1.142 506 I CA 0.762 62.116 61.300 0.089 0.000 1.451 506 I CB -0.431 37.586 38.000 0.029 0.000 1.093 506 I HN 0.319 nan 8.210 nan 0.000 0.430 507 Q N 1.037 120.962 119.800 0.208 0.000 2.364 507 Q HA -0.107 4.233 4.340 0.000 0.000 0.207 507 Q C 2.068 178.419 176.000 0.585 0.000 0.970 507 Q CA 1.366 57.349 55.803 0.300 0.000 0.888 507 Q CB 0.100 28.890 28.738 0.087 0.000 0.951 507 Q HN 0.548 nan 8.270 nan 0.000 0.469 508 A N -0.100 123.067 122.820 0.580 0.000 2.251 508 A HA -0.006 4.314 4.320 0.000 0.000 0.209 508 A C 0.304 178.091 177.584 0.338 0.000 1.187 508 A CA 0.028 52.334 52.037 0.447 0.000 0.823 508 A CB 0.096 19.301 19.000 0.341 0.000 0.846 508 A HN 0.447 nan 8.150 nan 0.000 0.486 509 Q N -1.395 118.578 119.800 0.289 0.000 2.457 509 Q HA -0.124 4.216 4.340 0.000 0.000 0.333 509 Q C -2.390 173.634 176.000 0.041 0.000 1.448 509 Q CA 0.167 56.059 55.803 0.148 0.000 0.891 509 Q CB -1.677 27.064 28.738 0.006 0.000 1.142 509 Q HN 0.440 nan 8.270 nan 0.000 0.375 510 P HA -0.047 nan 4.420 nan 0.000 0.269 510 P C 0.068 177.453 177.300 0.142 0.000 1.209 510 P CA 0.377 63.542 63.100 0.108 0.000 0.776 510 P CB 0.465 32.230 31.700 0.108 0.000 0.876 511 D N -0.259 120.182 120.400 0.069 0.000 2.513 511 D HA 0.111 4.751 4.640 0.000 0.000 0.222 511 D C -0.086 176.206 176.300 -0.013 0.000 1.210 511 D CA -0.011 54.021 54.000 0.054 0.000 0.825 511 D CB 0.143 40.964 40.800 0.035 0.000 1.037 511 D HN 0.302 nan 8.370 nan 0.000 0.506 512 Q N 0.239 120.059 119.800 0.033 0.000 2.429 512 Q HA 0.385 4.725 4.340 0.000 0.000 0.247 512 Q C -2.045 174.006 176.000 0.084 0.000 0.915 512 Q CA -0.340 55.479 55.803 0.027 0.000 0.971 512 Q CB 1.753 30.501 28.738 0.018 0.000 1.468 512 Q HN 0.080 nan 8.270 nan 0.000 0.439 513 S N 1.780 117.537 115.700 0.095 0.000 2.541 513 S HA 0.241 4.711 4.470 0.000 0.000 0.280 513 S C 0.488 175.134 174.600 0.076 0.000 1.112 513 S CA -0.347 57.962 58.200 0.183 0.000 0.925 513 S CB 1.425 64.894 63.200 0.449 0.000 1.067 513 S HN 0.759 nan 8.310 nan 0.000 0.479 514 E N 1.666 121.874 120.200 0.014 0.000 2.463 514 E HA 0.010 4.360 4.350 0.000 0.000 0.201 514 E C 0.381 176.998 176.600 0.029 0.000 1.045 514 E CA 0.380 56.780 56.400 -0.000 0.000 0.872 514 E CB 0.034 29.712 29.700 -0.036 0.000 0.797 514 E HN 0.272 nan 8.360 nan 0.000 0.538 515 S N 0.716 116.468 115.700 0.087 0.000 2.438 515 S HA 0.078 4.548 4.470 0.000 0.000 0.293 515 S C 0.637 175.254 174.600 0.028 0.000 1.141 515 S CA -0.624 57.628 58.200 0.087 0.000 1.080 515 S CB 1.439 64.751 63.200 0.187 0.000 0.978 515 S HN 0.294 nan 8.310 nan 0.000 0.479 516 E N 4.722 124.918 120.200 -0.008 0.000 2.118 516 E HA -0.144 4.206 4.350 0.000 0.000 0.195 516 E C 1.574 178.110 176.600 -0.107 0.000 0.992 516 E CA 1.468 57.839 56.400 -0.049 0.000 0.804 516 E CB -0.337 29.335 29.700 -0.047 0.000 0.741 516 E HN 0.634 nan 8.360 nan 0.000 0.458 517 L N -0.093 121.065 121.223 -0.108 0.000 2.017 517 L HA -0.101 4.240 4.340 0.000 0.000 0.208 517 L C 2.279 179.030 176.870 -0.199 0.000 1.073 517 L CA 1.602 56.325 54.840 -0.195 0.000 0.745 517 L CB -0.648 41.348 42.059 -0.105 0.000 0.894 517 L HN 0.166 nan 8.230 nan 0.000 0.432 518 V N -0.011 119.845 119.914 -0.096 0.000 2.759 518 V HA -0.176 3.944 4.120 0.000 0.000 0.256 518 V C 2.248 178.286 176.094 -0.093 0.000 1.080 518 V CA 1.362 63.600 62.300 -0.103 0.000 1.101 518 V CB -0.966 30.791 31.823 -0.111 0.000 0.698 518 V HN 0.491 nan 8.190 nan 0.000 0.477 519 N N 0.183 118.831 118.700 -0.087 0.000 2.250 519 N HA -0.100 4.640 4.740 0.000 0.000 0.181 519 N C 1.967 177.402 175.510 -0.124 0.000 1.017 519 N CA 1.004 54.003 53.050 -0.085 0.000 0.866 519 N CB -0.085 38.363 38.487 -0.066 0.000 0.985 519 N HN 0.566 nan 8.380 nan 0.000 0.429 520 Q N 0.495 120.168 119.800 -0.211 0.000 2.124 520 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 520 Q C 2.029 177.925 176.000 -0.172 0.000 0.977 520 Q CA 0.901 56.529 55.803 -0.293 0.000 0.850 520 Q CB 0.035 28.320 28.738 -0.755 0.000 0.901 520 Q HN 0.382 nan 8.270 nan 0.000 0.429 521 I N 0.201 120.655 120.570 -0.192 0.000 2.315 521 I HA -0.250 3.921 4.170 0.000 0.000 0.248 521 I C 2.052 178.123 176.117 -0.077 0.000 1.117 521 I CA 0.943 62.230 61.300 -0.022 0.000 1.404 521 I CB -0.153 37.813 38.000 -0.058 0.000 1.071 521 I HN 0.230 nan 8.210 nan 0.000 0.419 522 I N 1.133 121.639 120.570 -0.107 0.000 2.226 522 I HA -0.282 3.888 4.170 0.000 0.000 0.245 522 I C 2.560 178.604 176.117 -0.122 0.000 1.100 522 I CA 1.635 62.856 61.300 -0.132 0.000 1.374 522 I CB -0.447 37.522 38.000 -0.052 0.000 1.057 522 I HN 0.335 nan 8.210 nan 0.000 0.413 523 E N 0.723 120.877 120.200 -0.077 0.000 2.077 523 E HA -0.261 4.089 4.350 0.000 0.000 0.193 523 E C 2.059 178.638 176.600 -0.036 0.000 0.989 523 E CA 0.995 57.362 56.400 -0.054 0.000 0.800 523 E CB -0.369 29.313 29.700 -0.030 0.000 0.746 523 E HN 0.410 nan 8.360 nan 0.000 0.452 524 Q N 0.901 120.692 119.800 -0.015 0.000 1.993 524 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 524 Q C 2.552 178.492 176.000 -0.100 0.000 0.984 524 Q CA 1.353 57.136 55.803 -0.034 0.000 0.837 524 Q CB -0.604 28.131 28.738 -0.004 0.000 0.902 524 Q HN 0.394 nan 8.270 nan 0.000 0.423 525 L N 0.449 121.554 121.223 -0.196 0.000 2.103 525 L HA -0.240 4.100 4.340 0.000 0.000 0.215 525 L C 2.369 179.107 176.870 -0.219 0.000 1.080 525 L CA 1.123 55.752 54.840 -0.353 0.000 0.764 525 L CB -0.530 41.022 42.059 -0.844 0.000 0.890 525 L HN 0.221 nan 8.230 nan 0.000 0.435 526 I N -0.845 119.664 120.570 -0.101 0.000 2.676 526 I HA -0.233 3.937 4.170 0.000 0.000 0.259 526 I C 2.287 178.452 176.117 0.081 0.000 1.194 526 I CA 1.064 62.423 61.300 0.099 0.000 1.473 526 I CB -0.210 37.864 38.000 0.124 0.000 1.096 526 I HN 0.202 nan 8.210 nan 0.000 0.443 527 K N 0.434 120.844 120.400 0.017 0.000 2.262 527 K HA 0.044 4.364 4.320 0.000 0.000 0.200 527 K C 0.602 177.209 176.600 0.012 0.000 1.049 527 K CA 0.244 56.542 56.287 0.018 0.000 0.979 527 K CB 0.321 32.819 32.500 -0.003 0.000 0.773 527 K HN 0.063 nan 8.250 nan 0.000 0.474 528 K N 1.222 121.619 120.400 -0.005 0.000 2.149 528 K HA 0.028 4.348 4.320 0.000 0.000 0.245 528 K C 0.891 177.510 176.600 0.032 0.000 1.024 528 K CA 0.404 56.690 56.287 -0.002 0.000 0.899 528 K CB 0.492 32.977 32.500 -0.025 0.000 1.038 528 K HN 0.103 nan 8.250 nan 0.000 0.496 529 E N 0.746 120.965 120.200 0.031 0.000 2.389 529 E HA 0.056 4.406 4.350 0.000 0.000 0.199 529 E C -0.297 176.335 176.600 0.053 0.000 0.978 529 E CA 0.501 56.928 56.400 0.045 0.000 0.912 529 E CB 0.592 30.313 29.700 0.034 0.000 0.907 529 E HN 0.335 nan 8.360 nan 0.000 0.494 530 K N 0.661 121.089 120.400 0.048 0.000 2.557 530 K HA 0.450 4.770 4.320 0.000 0.000 0.261 530 K C -1.591 175.043 176.600 0.057 0.000 0.932 530 K CA -0.437 55.888 56.287 0.063 0.000 0.829 530 K CB 3.210 35.742 32.500 0.054 0.000 1.358 530 K HN -0.211 nan 8.250 nan 0.000 0.430 531 V N 2.638 122.602 119.914 0.083 0.000 2.623 531 V HA 0.333 4.454 4.120 0.000 0.000 0.304 531 V C -1.640 174.546 176.094 0.153 0.000 1.054 531 V CA -0.881 61.462 62.300 0.073 0.000 0.882 531 V CB 1.661 33.493 31.823 0.016 0.000 1.002 531 V HN 0.722 nan 8.190 nan 0.000 0.424 532 Y N 5.361 125.662 120.300 0.001 0.000 2.352 532 Y HA 0.784 5.335 4.550 0.000 0.000 0.339 532 Y C -1.039 174.859 175.900 -0.004 0.000 0.992 532 Y CA -1.122 56.982 58.100 0.007 0.000 1.100 532 Y CB 1.803 40.263 38.460 0.001 0.000 1.192 532 Y HN 0.586 nan 8.280 nan 0.000 0.458 533 L N 6.192 127.062 121.223 -0.588 0.000 2.319 533 L HA 0.854 5.194 4.340 0.000 0.000 0.281 533 L C -0.952 175.508 176.870 -0.683 0.000 1.005 533 L CA -0.352 54.216 54.840 -0.454 0.000 0.828 533 L CB 0.925 42.857 42.059 -0.211 0.000 1.227 533 L HN 0.768 nan 8.230 nan 0.000 0.415 534 A N 4.169 126.716 122.820 -0.455 0.000 2.340 534 A HA 0.680 5.000 4.320 0.000 0.000 0.331 534 A C -1.697 175.870 177.584 -0.029 0.000 1.140 534 A CA -0.541 51.343 52.037 -0.254 0.000 0.801 534 A CB 0.749 19.686 19.000 -0.104 0.000 1.234 534 A HN 0.782 nan 8.150 nan 0.000 0.469 535 W N 1.950 123.174 121.300 -0.127 0.000 2.578 535 W HA 0.621 5.281 4.660 0.000 0.000 0.353 535 W C -0.832 175.667 176.519 -0.034 0.000 1.088 535 W CA -0.212 57.085 57.345 -0.080 0.000 1.235 535 W CB 1.804 31.211 29.460 -0.090 0.000 1.362 535 W HN 0.946 nan 8.180 nan 0.000 0.592 536 V N 1.661 120.806 119.914 -1.283 0.000 3.048 536 V HA 0.564 4.684 4.120 0.000 0.000 0.303 536 V C -2.811 172.228 176.094 -1.758 0.000 1.214 536 V CA -2.946 58.655 62.300 -1.165 0.000 0.984 536 V CB 1.438 32.974 31.823 -0.479 0.000 1.054 536 V HN 0.486 nan 8.190 nan 0.000 0.430 537 P HA 0.246 nan 4.420 nan 0.000 0.258 537 P C 0.170 177.261 177.300 -0.348 0.000 1.187 537 P CA 0.921 63.674 63.100 -0.578 0.000 0.767 537 P CB 0.243 31.821 31.700 -0.203 0.000 0.770 538 A N 4.137 126.818 122.820 -0.232 0.000 2.425 538 A HA 0.147 4.467 4.320 0.000 0.000 0.242 538 A C 0.766 178.289 177.584 -0.101 0.000 1.077 538 A CA 0.122 52.015 52.037 -0.241 0.000 0.781 538 A CB -0.519 18.334 19.000 -0.244 0.000 1.020 538 A HN 0.786 nan 8.150 nan 0.000 0.494 539 H N -0.555 118.491 119.070 -0.039 0.000 3.395 539 H HA -0.127 4.429 4.556 0.000 0.000 0.222 539 H C 0.649 175.959 175.328 -0.030 0.000 1.099 539 H CA 1.508 57.542 56.048 -0.024 0.000 1.182 539 H CB -1.028 28.731 29.762 -0.006 0.000 1.188 539 H HN 0.657 nan 8.280 nan 0.000 0.317 540 K N 0.825 121.245 120.400 0.033 0.000 2.387 540 K HA 0.280 4.600 4.320 0.000 0.000 0.198 540 K C 1.328 177.920 176.600 -0.013 0.000 1.022 540 K CA 0.790 57.082 56.287 0.008 0.000 1.128 540 K CB 0.151 32.638 32.500 -0.022 0.000 0.853 540 K HN 0.539 nan 8.250 nan 0.000 0.523 541 G N 1.297 110.086 108.800 -0.019 0.000 2.198 541 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 541 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 541 G C -0.181 174.688 174.900 -0.052 0.000 1.042 541 G CA 0.132 45.214 45.100 -0.030 0.000 0.791 541 G HN 0.181 nan 8.290 nan 0.000 0.502 542 I N 1.145 121.676 120.570 -0.066 0.000 2.634 542 I HA 0.447 4.617 4.170 0.000 0.000 0.284 542 I C 1.451 177.500 176.117 -0.114 0.000 1.124 542 I CA 0.407 61.665 61.300 -0.070 0.000 1.417 542 I CB 1.057 39.022 38.000 -0.060 0.000 1.396 542 I HN 0.235 nan 8.210 nan 0.000 0.571 543 G N 4.043 112.761 108.800 -0.136 0.000 2.360 543 G HA2 0.457 4.417 3.960 0.000 0.000 0.279 543 G HA3 0.457 4.417 3.960 0.000 0.000 0.279 543 G C 0.410 174.992 174.900 -0.531 0.000 1.189 543 G CA -0.317 44.629 45.100 -0.257 0.000 0.941 543 G HN 0.928 nan 8.290 nan 0.000 0.445 544 G N 1.829 109.960 108.800 -1.115 0.000 4.637 544 G HA2 0.015 3.975 3.960 0.000 0.000 0.294 544 G HA3 0.015 3.975 3.960 0.000 0.000 0.294 544 G C 0.824 175.513 174.900 -0.351 0.000 1.215 544 G CA -0.444 44.299 45.100 -0.596 0.000 0.943 544 G HN 0.634 nan 8.290 nan 0.000 0.572 545 N N 0.693 119.293 118.700 -0.166 0.000 2.635 545 N HA -0.079 4.662 4.740 0.000 0.000 0.191 545 N C 1.489 176.968 175.510 -0.051 0.000 1.155 545 N CA 0.734 53.785 53.050 0.001 0.000 0.927 545 N CB 0.236 38.733 38.487 0.017 0.000 0.976 545 N HN 0.633 nan 8.380 nan 0.000 0.448 546 E N -0.131 120.021 120.200 -0.079 0.000 2.276 546 E HA -0.055 4.295 4.350 0.000 0.000 0.193 546 E C 1.423 177.999 176.600 -0.040 0.000 0.983 546 E CA 0.222 56.592 56.400 -0.051 0.000 0.861 546 E CB 0.288 29.959 29.700 -0.048 0.000 0.817 546 E HN 0.408 nan 8.360 nan 0.000 0.485 547 Q N -0.192 119.572 119.800 -0.060 0.000 2.123 547 Q HA -0.063 4.277 4.340 0.000 0.000 0.196 547 Q C 2.210 178.200 176.000 -0.018 0.000 0.958 547 Q CA 1.308 57.085 55.803 -0.044 0.000 0.841 547 Q CB 0.337 29.035 28.738 -0.065 0.000 0.915 547 Q HN 0.148 nan 8.270 nan 0.000 0.455 548 V N 1.241 121.155 119.914 0.000 0.000 2.392 548 V HA -0.258 3.862 4.120 0.000 0.000 0.249 548 V C 1.864 177.967 176.094 0.015 0.000 1.059 548 V CA 1.934 64.254 62.300 0.034 0.000 1.051 548 V CB -0.509 31.367 31.823 0.089 0.000 0.658 548 V HN 0.384 nan 8.190 nan 0.000 0.455 549 D N -0.001 120.400 120.400 0.001 0.000 2.194 549 D HA -0.133 4.507 4.640 0.000 0.000 0.204 549 D C 2.219 178.528 176.300 0.016 0.000 0.964 549 D CA 1.064 55.064 54.000 -0.000 0.000 0.846 549 D CB 0.160 40.947 40.800 -0.022 0.000 0.962 549 D HN 0.459 nan 8.370 nan 0.000 0.490 550 K N -0.285 120.120 120.400 0.007 0.000 2.116 550 K HA -0.073 4.247 4.320 0.000 0.000 0.203 550 K C 2.082 178.683 176.600 0.002 0.000 1.052 550 K CA 0.396 56.688 56.287 0.007 0.000 0.952 550 K CB 0.129 32.628 32.500 -0.003 0.000 0.729 550 K HN -0.008 nan 8.250 nan 0.000 0.446 551 L N 0.387 121.607 121.223 -0.005 0.000 2.109 551 L HA -0.093 4.247 4.340 0.000 0.000 0.207 551 L C 2.074 178.939 176.870 -0.009 0.000 1.086 551 L CA 1.091 55.924 54.840 -0.012 0.000 0.760 551 L CB -0.405 41.641 42.059 -0.022 0.000 0.910 551 L HN -0.019 nan 8.230 nan 0.000 0.437 552 V N -1.935 117.979 119.914 -0.001 0.000 2.788 552 V HA -0.018 4.102 4.120 0.000 0.000 0.251 552 V C 1.222 177.324 176.094 0.013 0.000 1.068 552 V CA 0.718 63.020 62.300 0.004 0.000 1.090 552 V CB -0.134 31.696 31.823 0.012 0.000 0.710 552 V HN 0.282 nan 8.190 nan 0.000 0.467 553 S N 1.082 116.794 115.700 0.020 0.000 3.983 553 S HA 0.410 4.880 4.470 0.000 0.000 0.194 553 S C 1.178 175.788 174.600 0.016 0.000 1.464 553 S CA 0.430 58.646 58.200 0.027 0.000 1.021 553 S CB 0.486 63.713 63.200 0.045 0.000 1.424 553 S HN 0.511 nan 8.310 nan 0.000 0.473 554 A N 1.154 123.979 122.820 0.010 0.000 2.267 554 A HA 0.505 4.825 4.320 0.000 0.000 0.213 554 A C 1.324 178.913 177.584 0.008 0.000 1.192 554 A CA 0.069 52.110 52.037 0.006 0.000 0.851 554 A CB -0.070 18.931 19.000 0.001 0.000 0.881 554 A HN 0.615 nan 8.150 nan 0.000 0.494 555 G N 0.000 108.807 108.800 0.012 0.000 5.446 555 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 555 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 555 G CA 0.000 45.108 45.100 0.013 0.000 0.502 555 G HN 0.000 nan 8.290 nan 0.000 0.925