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 3kk1_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 0.000 177.355 177.300 0.091 0.000 1.155 1 P CA 0.000 63.140 63.100 0.066 0.000 0.800 1 P CB 0.000 31.730 31.700 0.049 0.000 0.726 2 I N 0.292 120.912 120.570 0.082 0.000 2.354 2 I HA 0.354 4.525 4.170 0.001 0.000 0.292 2 I C 0.571 176.750 176.117 0.103 0.000 0.989 2 I CA -0.799 60.563 61.300 0.103 0.000 1.188 2 I CB 1.877 39.932 38.000 0.091 0.000 1.342 2 I HN 0.363 nan 8.210 nan 0.000 0.457 3 S N 7.878 123.657 115.700 0.130 0.000 2.544 3 S HA 0.095 4.565 4.470 0.001 0.000 0.290 3 S C -1.238 173.458 174.600 0.161 0.000 1.276 3 S CA -0.887 57.410 58.200 0.162 0.000 1.075 3 S CB 0.502 63.801 63.200 0.166 0.000 0.849 3 S HN 0.471 nan 8.310 nan 0.000 0.494 4 P HA 0.069 nan 4.420 nan 0.000 0.247 4 P C 0.596 178.056 177.300 0.267 0.000 1.225 4 P CA 0.063 63.258 63.100 0.158 0.000 0.768 4 P CB -0.186 31.541 31.700 0.044 0.000 1.020 5 I N 0.838 121.587 120.570 0.298 0.000 2.836 5 I HA 0.010 4.181 4.170 0.001 0.000 0.285 5 I C 0.654 176.834 176.117 0.105 0.000 1.174 5 I CA -0.350 61.065 61.300 0.193 0.000 1.405 5 I CB 0.785 38.803 38.000 0.030 0.000 1.385 5 I HN -0.078 nan 8.210 nan 0.000 0.594 6 E N 4.717 124.955 120.200 0.063 0.000 2.398 6 E HA 0.119 4.469 4.350 0.001 0.000 0.263 6 E C -0.038 176.579 176.600 0.029 0.000 1.046 6 E CA -0.329 56.099 56.400 0.047 0.000 0.908 6 E CB 0.247 29.968 29.700 0.034 0.000 0.963 6 E HN 0.636 nan 8.360 nan 0.000 0.431 7 T N -1.468 113.110 114.554 0.040 0.000 2.766 7 T HA 0.216 4.566 4.350 0.001 0.000 0.295 7 T C 0.333 175.053 174.700 0.032 0.000 1.024 7 T CA -0.845 61.279 62.100 0.040 0.000 1.018 7 T CB 0.712 69.613 68.868 0.055 0.000 1.002 7 T HN 0.198 nan 8.240 nan 0.000 0.532 8 V N 3.741 123.679 119.914 0.039 0.000 2.370 8 V HA 0.391 4.511 4.120 0.001 0.000 0.283 8 V C -1.944 174.193 176.094 0.071 0.000 1.023 8 V CA -1.967 60.361 62.300 0.047 0.000 0.857 8 V CB 1.093 32.942 31.823 0.043 0.000 0.985 8 V HN 0.861 nan 8.190 nan 0.000 0.443 9 P HA 0.245 nan 4.420 nan 0.000 0.271 9 P C -1.010 176.340 177.300 0.082 0.000 1.216 9 P CA 0.029 63.173 63.100 0.074 0.000 0.771 9 P CB 1.248 32.983 31.700 0.058 0.000 0.864 10 V N 3.973 123.946 119.914 0.097 0.000 2.623 10 V HA 0.363 4.484 4.120 0.001 0.000 0.304 10 V C 0.122 176.341 176.094 0.209 0.000 1.054 10 V CA -0.635 61.707 62.300 0.070 0.000 0.882 10 V CB 1.948 33.688 31.823 -0.139 0.000 1.002 10 V HN 0.455 nan 8.190 nan 0.000 0.424 11 K N 3.809 124.309 120.400 0.167 0.000 2.221 11 K HA 0.741 5.061 4.320 0.001 0.000 0.243 11 K C -0.796 175.971 176.600 0.278 0.000 0.968 11 K CA -0.852 55.579 56.287 0.240 0.000 0.846 11 K CB 2.362 34.924 32.500 0.104 0.000 1.141 11 K HN 0.439 nan 8.250 nan 0.000 0.434 12 L N 1.727 123.073 121.223 0.205 0.000 2.472 12 L HA 0.170 4.510 4.340 0.001 0.000 0.260 12 L C 0.430 177.314 176.870 0.022 0.000 1.209 12 L CA -0.240 54.629 54.840 0.048 0.000 0.817 12 L CB 0.176 42.122 42.059 -0.188 0.000 1.106 12 L HN 0.421 nan 8.230 nan 0.000 0.479 13 K N 1.341 121.742 120.400 0.000 0.000 2.295 13 K HA 0.202 4.522 4.320 0.001 0.000 0.270 13 K C -2.228 174.369 176.600 -0.006 0.000 1.011 13 K CA -1.490 54.793 56.287 -0.006 0.000 0.953 13 K CB 0.043 32.540 32.500 -0.005 0.000 0.956 13 K HN 0.273 nan 8.250 nan 0.000 0.477 14 P HA -0.121 nan 4.420 nan 0.000 0.266 14 P C 0.692 177.995 177.300 0.005 0.000 1.186 14 P CA 0.902 64.005 63.100 0.005 0.000 0.767 14 P CB 0.417 32.120 31.700 0.006 0.000 0.820 15 G N 0.637 109.443 108.800 0.010 0.000 2.284 15 G HA2 -0.288 3.672 3.960 0.001 0.000 0.261 15 G HA3 -0.288 3.672 3.960 0.001 0.000 0.261 15 G C 0.253 175.159 174.900 0.010 0.000 0.997 15 G CA 0.265 45.372 45.100 0.012 0.000 0.621 15 G HN 0.469 nan 8.290 nan 0.000 0.534 16 M N 0.192 119.790 119.600 -0.004 0.000 2.368 16 M HA 0.614 5.094 4.480 0.001 0.000 0.311 16 M C 0.030 176.308 176.300 -0.037 0.000 1.168 16 M CA -0.505 54.787 55.300 -0.015 0.000 1.044 16 M CB 1.249 33.834 32.600 -0.026 0.000 1.506 16 M HN 0.187 nan 8.290 nan 0.000 0.475 17 D N -0.334 120.049 120.400 -0.028 0.000 2.553 17 D HA 0.598 5.238 4.640 0.001 0.000 0.249 17 D C -0.456 175.775 176.300 -0.114 0.000 1.062 17 D CA -0.232 53.763 54.000 -0.009 0.000 1.085 17 D CB 1.593 42.470 40.800 0.128 0.000 1.350 17 D HN 0.662 nan 8.370 nan 0.000 0.575 18 G N -0.136 108.602 108.800 -0.103 0.000 2.572 18 G HA2 0.431 4.392 3.960 0.001 0.000 0.261 18 G HA3 0.431 4.392 3.960 0.001 0.000 0.261 18 G C -2.257 172.733 174.900 0.151 0.000 1.197 18 G CA -1.040 43.857 45.100 -0.339 0.000 0.870 18 G HN 0.447 nan 8.290 nan 0.000 0.548 19 P HA 0.205 nan 4.420 nan 0.000 0.271 19 P C -0.950 176.522 177.300 0.286 0.000 1.226 19 P CA 0.051 63.271 63.100 0.200 0.000 0.765 19 P CB 0.865 32.679 31.700 0.190 0.000 0.835 20 K N 2.776 123.296 120.400 0.201 0.000 2.540 20 K HA 0.468 4.788 4.320 0.001 0.000 0.218 20 K C -1.020 175.641 176.600 0.102 0.000 1.017 20 K CA -0.733 55.640 56.287 0.144 0.000 1.029 20 K CB 1.269 33.823 32.500 0.089 0.000 1.348 20 K HN 0.187 nan 8.250 nan 0.000 0.508 21 V N 3.488 123.461 119.914 0.098 0.000 2.509 21 V HA 0.174 4.294 4.120 0.001 0.000 0.289 21 V C -0.392 175.731 176.094 0.048 0.000 1.026 21 V CA -1.049 61.297 62.300 0.078 0.000 0.872 21 V CB 1.572 33.449 31.823 0.089 0.000 1.017 21 V HN 0.479 nan 8.190 nan 0.000 0.436 22 K N 2.196 122.623 120.400 0.046 0.000 2.202 22 K HA 0.373 4.693 4.320 0.001 0.000 0.264 22 K C 0.193 176.795 176.600 0.002 0.000 1.010 22 K CA -0.446 55.857 56.287 0.026 0.000 0.940 22 K CB 0.926 33.447 32.500 0.034 0.000 0.983 22 K HN 0.718 nan 8.250 nan 0.000 0.475 23 Q N 1.075 120.855 119.800 -0.034 0.000 2.469 23 Q HA -0.002 4.339 4.340 0.001 0.000 0.279 23 Q C -0.833 175.180 176.000 0.021 0.000 1.097 23 Q CA 0.583 56.318 55.803 -0.114 0.000 0.951 23 Q CB 0.334 29.027 28.738 -0.075 0.000 1.297 23 Q HN 0.452 nan 8.270 nan 0.000 0.465 24 W N 1.871 123.198 121.300 0.046 0.000 2.594 24 W HA 0.718 5.379 4.660 0.001 0.000 0.365 24 W C -2.414 174.122 176.519 0.028 0.000 1.196 24 W CA -2.788 54.573 57.345 0.027 0.000 1.258 24 W CB -1.173 28.293 29.460 0.010 0.000 1.405 24 W HN 0.512 nan 8.180 nan 0.000 0.640 25 P HA 0.081 nan 4.420 nan 0.000 0.266 25 P C -0.788 176.683 177.300 0.285 0.000 1.215 25 P CA 0.176 63.419 63.100 0.238 0.000 0.763 25 P CB 1.031 32.805 31.700 0.124 0.000 0.806 26 L N 3.424 124.777 121.223 0.216 0.000 2.334 26 L HA 0.337 4.677 4.340 0.001 0.000 0.276 26 L C 0.551 177.486 176.870 0.108 0.000 1.014 26 L CA -0.340 54.620 54.840 0.200 0.000 0.815 26 L CB 2.110 44.271 42.059 0.171 0.000 1.268 26 L HN 0.354 nan 8.230 nan 0.000 0.428 27 T N 2.034 116.643 114.554 0.092 0.000 2.795 27 T HA -0.040 4.310 4.350 0.001 0.000 0.314 27 T C 1.132 175.846 174.700 0.024 0.000 1.069 27 T CA -0.013 62.120 62.100 0.055 0.000 1.071 27 T CB 0.889 69.794 68.868 0.062 0.000 0.988 27 T HN 0.650 nan 8.240 nan 0.000 0.543 28 E N 1.040 121.251 120.200 0.018 0.000 2.107 28 E HA -0.127 4.223 4.350 0.001 0.000 0.191 28 E C 2.010 178.594 176.600 -0.026 0.000 0.982 28 E CA 1.513 57.914 56.400 0.002 0.000 0.809 28 E CB -0.154 29.554 29.700 0.012 0.000 0.756 28 E HN 0.784 nan 8.360 nan 0.000 0.459 29 E N -0.025 120.165 120.200 -0.016 0.000 2.204 29 E HA -0.177 4.173 4.350 0.001 0.000 0.194 29 E C 1.574 178.039 176.600 -0.225 0.000 0.989 29 E CA 1.027 57.405 56.400 -0.037 0.000 0.824 29 E CB 0.074 29.819 29.700 0.076 0.000 0.756 29 E HN 0.182 nan 8.360 nan 0.000 0.477 30 K N -0.149 120.101 120.400 -0.250 0.000 2.262 30 K HA 0.086 4.407 4.320 0.001 0.000 0.200 30 K C 2.037 178.458 176.600 -0.298 0.000 1.049 30 K CA 0.476 56.490 56.287 -0.454 0.000 0.979 30 K CB 0.218 32.569 32.500 -0.248 0.000 0.773 30 K HN 0.179 nan 8.250 nan 0.000 0.474 31 I N 1.337 121.819 120.570 -0.146 0.000 2.394 31 I HA -0.231 3.939 4.170 0.001 0.000 0.251 31 I C 2.305 178.360 176.117 -0.104 0.000 1.136 31 I CA 0.936 62.184 61.300 -0.085 0.000 1.425 31 I CB -0.091 37.892 38.000 -0.028 0.000 1.079 31 I HN 0.033 nan 8.210 nan 0.000 0.425 32 K N 1.980 122.305 120.400 -0.124 0.000 2.097 32 K HA -0.109 4.212 4.320 0.001 0.000 0.206 32 K C 2.030 178.529 176.600 -0.169 0.000 1.049 32 K CA 1.756 57.978 56.287 -0.108 0.000 0.933 32 K CB -0.312 32.141 32.500 -0.078 0.000 0.717 32 K HN 0.247 nan 8.250 nan 0.000 0.442 33 A N 0.650 123.265 122.820 -0.341 0.000 1.873 33 A HA -0.031 4.289 4.320 0.001 0.000 0.215 33 A C 2.225 179.646 177.584 -0.271 0.000 1.186 33 A CA 1.451 53.204 52.037 -0.473 0.000 0.616 33 A CB -0.641 17.629 19.000 -1.217 0.000 0.823 33 A HN 0.311 nan 8.150 nan 0.000 0.442 34 L N 0.161 121.245 121.223 -0.231 0.000 2.093 34 L HA -0.142 4.198 4.340 0.001 0.000 0.208 34 L C 2.645 179.478 176.870 -0.062 0.000 1.085 34 L CA 1.493 56.260 54.840 -0.122 0.000 0.755 34 L CB -0.611 41.400 42.059 -0.079 0.000 0.904 34 L HN 0.457 nan 8.230 nan 0.000 0.435 35 V N -3.447 116.441 119.914 -0.042 0.000 2.548 35 V HA -0.141 3.980 4.120 0.001 0.000 0.249 35 V C 2.278 178.359 176.094 -0.022 0.000 1.055 35 V CA 1.437 63.734 62.300 -0.004 0.000 1.065 35 V CB -0.498 31.334 31.823 0.014 0.000 0.681 35 V HN 0.267 nan 8.190 nan 0.000 0.462 36 E N 0.910 121.088 120.200 -0.037 0.000 2.107 36 E HA -0.025 4.325 4.350 0.001 0.000 0.191 36 E C 1.946 178.534 176.600 -0.020 0.000 0.982 36 E CA 1.562 57.949 56.400 -0.020 0.000 0.809 36 E CB -0.419 29.272 29.700 -0.014 0.000 0.756 36 E HN 0.692 nan 8.360 nan 0.000 0.459 37 I N -0.431 120.120 120.570 -0.032 0.000 2.142 37 I HA -0.351 3.819 4.170 0.001 0.000 0.240 37 I C 2.229 178.294 176.117 -0.086 0.000 1.078 37 I CA 0.930 62.216 61.300 -0.024 0.000 1.343 37 I CB -0.314 37.681 38.000 -0.008 0.000 1.046 37 I HN 0.230 nan 8.210 nan 0.000 0.405 38 C N 0.550 119.767 119.300 -0.138 0.000 2.446 38 C HA -0.143 4.317 4.460 0.001 0.000 0.277 38 C C 3.147 177.992 174.990 -0.242 0.000 1.275 38 C CA 1.715 60.555 59.018 -0.297 0.000 1.727 38 C CB -1.203 26.289 27.740 -0.413 0.000 2.010 38 C HN 0.630 nan 8.230 nan 0.000 0.486 39 T N -0.846 113.654 114.554 -0.090 0.000 2.915 39 T HA -0.174 4.176 4.350 0.001 0.000 0.269 39 T C 1.500 176.182 174.700 -0.030 0.000 1.071 39 T CA 1.917 64.006 62.100 -0.019 0.000 1.132 39 T CB -0.246 68.634 68.868 0.020 0.000 0.878 39 T HN 0.497 nan 8.240 nan 0.000 0.479 40 E N 1.040 121.216 120.200 -0.040 0.000 2.122 40 E HA 0.142 4.492 4.350 0.001 0.000 0.190 40 E C 2.196 178.772 176.600 -0.041 0.000 0.977 40 E CA 0.798 57.185 56.400 -0.022 0.000 0.820 40 E CB -0.491 29.209 29.700 0.001 0.000 0.770 40 E HN 0.537 nan 8.360 nan 0.000 0.462 41 M N 0.380 119.925 119.600 -0.091 0.000 2.108 41 M HA -0.142 4.338 4.480 0.001 0.000 0.261 41 M C 2.219 178.445 176.300 -0.123 0.000 1.066 41 M CA 1.638 56.860 55.300 -0.130 0.000 1.107 41 M CB -0.301 32.142 32.600 -0.262 0.000 1.356 41 M HN 0.140 nan 8.290 nan 0.000 0.406 42 E N 1.037 121.157 120.200 -0.134 0.000 2.152 42 E HA -0.158 4.192 4.350 0.001 0.000 0.192 42 E C 1.662 178.254 176.600 -0.013 0.000 0.983 42 E CA 1.135 57.497 56.400 -0.063 0.000 0.818 42 E CB 0.038 29.747 29.700 0.014 0.000 0.758 42 E HN 0.459 nan 8.360 nan 0.000 0.467 43 K N 0.318 120.712 120.400 -0.011 0.000 2.152 43 K HA -0.140 4.181 4.320 0.001 0.000 0.206 43 K C 1.715 178.316 176.600 0.001 0.000 1.048 43 K CA 1.452 57.739 56.287 0.001 0.000 0.933 43 K CB -0.003 32.499 32.500 0.004 0.000 0.721 43 K HN 0.158 nan 8.250 nan 0.000 0.447 44 E N -0.826 119.371 120.200 -0.005 0.000 2.465 44 E HA 0.059 4.409 4.350 0.001 0.000 0.191 44 E C 0.640 177.244 176.600 0.007 0.000 1.053 44 E CA 0.205 56.609 56.400 0.007 0.000 0.869 44 E CB 0.684 30.394 29.700 0.017 0.000 0.977 44 E HN 0.462 nan 8.360 nan 0.000 0.483 45 G N 2.045 110.842 108.800 -0.004 0.000 2.184 45 G HA2 -0.382 3.578 3.960 0.001 0.000 0.264 45 G HA3 -0.382 3.578 3.960 0.001 0.000 0.264 45 G C 0.954 175.850 174.900 -0.007 0.000 0.975 45 G CA 0.823 45.923 45.100 0.000 0.000 0.642 45 G HN 0.273 nan 8.290 nan 0.000 0.536 46 K N -0.225 120.155 120.400 -0.033 0.000 2.155 46 K HA 0.258 4.578 4.320 0.001 0.000 0.203 46 K C 1.502 178.029 176.600 -0.121 0.000 1.052 46 K CA 1.388 57.643 56.287 -0.053 0.000 0.948 46 K CB 0.081 32.528 32.500 -0.088 0.000 0.728 46 K HN 0.817 nan 8.250 nan 0.000 0.448 47 I N -3.626 116.845 120.570 -0.165 0.000 3.042 47 I HA 0.411 4.582 4.170 0.001 0.000 0.310 47 I C -1.169 174.927 176.117 -0.035 0.000 1.117 47 I CA -0.961 60.239 61.300 -0.167 0.000 1.003 47 I CB 2.591 40.371 38.000 -0.366 0.000 1.228 47 I HN -0.339 nan 8.210 nan 0.000 0.443 48 S N 2.169 117.887 115.700 0.030 0.000 2.532 48 S HA 0.407 4.877 4.470 0.001 0.000 0.299 48 S C -0.790 173.853 174.600 0.070 0.000 1.105 48 S CA -0.880 57.354 58.200 0.056 0.000 1.018 48 S CB 1.649 64.856 63.200 0.012 0.000 1.021 48 S HN 0.502 nan 8.310 nan 0.000 0.483 49 K N 3.110 123.520 120.400 0.015 0.000 2.453 49 K HA 0.152 4.472 4.320 0.001 0.000 0.280 49 K C 0.346 176.853 176.600 -0.155 0.000 1.045 49 K CA 0.299 56.456 56.287 -0.216 0.000 1.059 49 K CB -0.172 32.172 32.500 -0.259 0.000 0.901 49 K HN 0.605 nan 8.250 nan 0.000 0.475 50 I N -1.211 119.248 120.570 -0.184 0.000 2.783 50 I HA 0.585 4.755 4.170 0.001 0.000 0.312 50 I C 0.461 176.496 176.117 -0.137 0.000 0.988 50 I CA -0.855 60.369 61.300 -0.126 0.000 1.182 50 I CB 1.487 39.428 38.000 -0.099 0.000 1.368 50 I HN 0.495 nan 8.210 nan 0.000 0.511 51 G N 1.276 110.016 108.800 -0.100 0.000 2.887 51 G HA2 0.550 4.510 3.960 0.001 0.000 0.277 51 G HA3 0.550 4.510 3.960 0.001 0.000 0.277 51 G C -2.162 172.688 174.900 -0.083 0.000 1.346 51 G CA -1.246 43.797 45.100 -0.094 0.000 1.058 51 G HN 0.568 nan 8.290 nan 0.000 0.535 52 P HA 0.021 nan 4.420 nan 0.000 0.239 52 P C 0.480 177.737 177.300 -0.072 0.000 1.184 52 P CA 0.652 63.708 63.100 -0.073 0.000 0.760 52 P CB 0.230 31.890 31.700 -0.065 0.000 0.884 53 E N -0.248 119.913 120.200 -0.065 0.000 2.347 53 E HA -0.100 4.250 4.350 0.001 0.000 0.196 53 E C 0.677 177.235 176.600 -0.070 0.000 1.008 53 E CA 0.370 56.733 56.400 -0.062 0.000 0.852 53 E CB -0.936 28.735 29.700 -0.049 0.000 0.783 53 E HN 0.316 nan 8.360 nan 0.000 0.505 54 N N 1.662 120.321 118.700 -0.068 0.000 2.500 54 N HA 0.094 4.835 4.740 0.001 0.000 0.236 54 N C -1.704 173.734 175.510 -0.121 0.000 1.022 54 N CA -1.586 51.433 53.050 -0.052 0.000 0.935 54 N CB 0.961 39.444 38.487 -0.007 0.000 1.147 54 N HN -0.146 nan 8.380 nan 0.000 0.512 55 P HA -0.114 nan 4.420 nan 0.000 0.219 55 P C -0.432 176.685 177.300 -0.305 0.000 1.150 55 P CA 1.118 63.975 63.100 -0.406 0.000 0.814 55 P CB 0.160 31.457 31.700 -0.671 0.000 0.787 56 Y N 0.299 120.614 120.300 0.025 0.000 2.340 56 Y HA 0.488 5.038 4.550 0.001 0.000 0.327 56 Y C 1.015 176.947 175.900 0.053 0.000 1.321 56 Y CA -0.392 57.744 58.100 0.059 0.000 1.433 56 Y CB 0.206 38.730 38.460 0.107 0.000 1.373 56 Y HN -0.091 nan 8.280 nan 0.000 0.538 57 N N -1.726 117.129 118.700 0.259 0.000 3.452 57 N HA 0.448 5.188 4.740 0.001 0.000 0.231 57 N C -2.155 173.440 175.510 0.142 0.000 1.264 57 N CA -0.498 52.653 53.050 0.168 0.000 0.928 57 N CB 1.443 39.982 38.487 0.087 0.000 1.547 57 N HN 0.626 nan 8.380 nan 0.000 0.509 58 T N 1.894 116.504 114.554 0.094 0.000 2.993 58 T HA 0.503 4.853 4.350 0.001 0.000 0.312 58 T C -2.941 171.662 174.700 -0.161 0.000 1.115 58 T CA -0.766 61.319 62.100 -0.025 0.000 1.027 58 T CB 2.025 70.848 68.868 -0.075 0.000 1.116 58 T HN 0.262 nan 8.240 nan 0.000 0.464 59 P HA 0.336 nan 4.420 nan 0.000 0.270 59 P C -0.762 176.227 177.300 -0.519 0.000 1.223 59 P CA -0.449 62.275 63.100 -0.626 0.000 0.785 59 P CB 0.461 31.416 31.700 -1.242 0.000 0.923 60 V N -0.693 118.947 119.914 -0.457 0.000 3.049 60 V HA 0.887 5.007 4.120 0.001 0.000 0.309 60 V C -0.858 175.304 176.094 0.114 0.000 1.148 60 V CA -0.825 61.361 62.300 -0.190 0.000 0.990 60 V CB 1.729 33.408 31.823 -0.239 0.000 1.039 60 V HN 0.606 nan 8.190 nan 0.000 0.430 61 F N 0.214 120.147 119.950 -0.027 0.000 3.129 61 F HA 1.066 5.594 4.527 0.000 0.000 0.326 61 F C -0.526 175.326 175.800 0.087 0.000 1.202 61 F CA -1.173 56.893 58.000 0.111 0.000 0.929 61 F CB 0.980 40.163 39.000 0.306 0.000 1.473 61 F HN 1.158 nan 8.300 nan 0.000 0.512 62 A N 1.209 124.158 122.820 0.216 0.000 2.456 62 A HA 0.726 5.046 4.320 0.001 0.000 0.288 62 A C -1.164 176.714 177.584 0.489 0.000 1.042 62 A CA -0.428 51.714 52.037 0.176 0.000 0.738 62 A CB 0.838 19.866 19.000 0.046 0.000 1.266 62 A HN 1.312 nan 8.150 nan 0.000 0.407 63 I N -1.088 119.701 120.570 0.365 0.000 3.023 63 I HA 0.661 4.831 4.170 0.001 0.000 0.312 63 I C -0.173 176.012 176.117 0.115 0.000 1.056 63 I CA -1.081 60.392 61.300 0.288 0.000 1.033 63 I CB 1.796 39.902 38.000 0.177 0.000 1.233 63 I HN 0.503 nan 8.210 nan 0.000 0.462 64 K N 1.727 122.026 120.400 -0.168 0.000 2.127 64 K HA 0.436 4.757 4.320 0.001 0.000 0.240 64 K C -0.469 176.022 176.600 -0.181 0.000 1.024 64 K CA -0.689 55.388 56.287 -0.349 0.000 0.918 64 K CB 1.039 33.244 32.500 -0.491 0.000 1.108 64 K HN 0.535 nan 8.250 nan 0.000 0.485 65 K N 0.699 120.987 120.400 -0.188 0.000 2.450 65 K HA 0.159 4.479 4.320 0.001 0.000 0.248 65 K C 1.061 177.588 176.600 -0.122 0.000 1.056 65 K CA -0.662 55.547 56.287 -0.130 0.000 0.974 65 K CB 0.714 33.148 32.500 -0.110 0.000 1.334 65 K HN 0.366 nan 8.250 nan 0.000 0.516 66 K N 1.358 121.701 120.400 -0.095 0.000 2.020 66 K HA -0.231 4.089 4.320 0.001 0.000 0.212 66 K C 1.474 178.028 176.600 -0.077 0.000 1.050 66 K CA 2.562 58.802 56.287 -0.079 0.000 0.929 66 K CB -0.286 32.180 32.500 -0.058 0.000 0.714 66 K HN 0.670 nan 8.250 nan 0.000 0.443 67 D N -0.468 119.887 120.400 -0.074 0.000 2.218 67 D HA -0.155 4.486 4.640 0.001 0.000 0.204 67 D C 0.899 177.143 176.300 -0.093 0.000 0.976 67 D CA 1.421 55.379 54.000 -0.069 0.000 0.853 67 D CB -0.220 40.545 40.800 -0.059 0.000 0.939 67 D HN 0.280 nan 8.370 nan 0.000 0.481 68 S N -2.521 113.099 115.700 -0.132 0.000 2.931 68 S HA -0.200 4.271 4.470 0.001 0.000 0.271 68 S C 1.074 175.542 174.600 -0.221 0.000 1.309 68 S CA 1.295 59.383 58.200 -0.187 0.000 1.181 68 S CB -2.033 61.080 63.200 -0.145 0.000 1.435 68 S HN 0.547 nan 8.310 nan 0.000 0.670 69 T N 1.254 115.705 114.554 -0.171 0.000 3.021 69 T HA 0.161 4.512 4.350 0.001 0.000 0.245 69 T C 0.735 175.331 174.700 -0.173 0.000 1.028 69 T CA 0.405 62.417 62.100 -0.146 0.000 1.139 69 T CB 0.067 68.894 68.868 -0.068 0.000 0.884 69 T HN 0.299 nan 8.240 nan 0.000 0.457 70 K N 0.789 121.108 120.400 -0.136 0.000 2.154 70 K HA 0.251 4.572 4.320 0.001 0.000 0.264 70 K C -1.096 175.418 176.600 -0.142 0.000 1.008 70 K CA -0.228 56.022 56.287 -0.062 0.000 0.937 70 K CB 0.824 33.315 32.500 -0.016 0.000 1.002 70 K HN 0.227 nan 8.250 nan 0.000 0.469 71 W N 1.255 122.547 121.300 -0.013 0.000 2.512 71 W HA 0.326 4.986 4.660 0.001 0.000 0.335 71 W C 0.480 176.977 176.519 -0.037 0.000 1.088 71 W CA -0.576 56.759 57.345 -0.016 0.000 1.236 71 W CB 0.965 30.425 29.460 -0.001 0.000 1.307 71 W HN 0.412 nan 8.180 nan 0.000 0.567 72 R N 3.295 123.921 120.500 0.209 0.000 2.343 72 R HA 0.300 4.641 4.340 0.001 0.000 0.320 72 R C -0.504 175.821 176.300 0.042 0.000 0.956 72 R CA -0.779 55.358 56.100 0.060 0.000 0.836 72 R CB 0.860 31.129 30.300 -0.052 0.000 1.151 72 R HN 0.477 nan 8.270 nan 0.000 0.450 73 K N 6.369 126.796 120.400 0.045 0.000 2.292 73 K HA 0.137 4.457 4.320 0.001 0.000 0.290 73 K C -0.692 175.836 176.600 -0.120 0.000 1.083 73 K CA -0.451 55.819 56.287 -0.028 0.000 0.918 73 K CB 0.447 32.983 32.500 0.060 0.000 1.089 73 K HN 0.418 nan 8.250 nan 0.000 0.473 74 L N 4.242 125.228 121.223 -0.396 0.000 2.360 74 L HA 0.481 4.821 4.340 0.001 0.000 0.271 74 L C -0.116 176.454 176.870 -0.501 0.000 1.057 74 L CA -0.967 53.584 54.840 -0.483 0.000 0.803 74 L CB 1.432 43.009 42.059 -0.802 0.000 1.207 74 L HN 0.346 nan 8.230 nan 0.000 0.445 75 V N 0.812 120.543 119.914 -0.305 0.000 2.487 75 V HA 0.213 4.333 4.120 0.001 0.000 0.298 75 V C -0.365 175.591 176.094 -0.231 0.000 1.028 75 V CA -0.796 61.257 62.300 -0.413 0.000 0.860 75 V CB 1.974 33.319 31.823 -0.797 0.000 0.991 75 V HN 0.709 nan 8.190 nan 0.000 0.427 76 D N 3.595 123.948 120.400 -0.079 0.000 2.508 76 D HA 0.180 4.821 4.640 0.001 0.000 0.224 76 D C 0.324 176.631 176.300 0.010 0.000 1.171 76 D CA -0.174 53.902 54.000 0.128 0.000 1.006 76 D CB -0.037 40.928 40.800 0.275 0.000 1.073 76 D HN 0.367 nan 8.370 nan 0.000 0.513 77 F N 1.613 121.669 119.950 0.177 0.000 2.695 77 F HA 0.216 4.743 4.527 0.000 0.000 0.301 77 F C 2.103 178.015 175.800 0.187 0.000 1.182 77 F CA -0.165 57.944 58.000 0.181 0.000 1.412 77 F CB -0.104 39.044 39.000 0.246 0.000 1.056 77 F HN 0.242 nan 8.300 nan 0.000 0.522 78 R N 0.179 120.862 120.500 0.304 0.000 2.153 78 R HA -0.271 4.069 4.340 0.001 0.000 0.252 78 R C 2.074 178.504 176.300 0.216 0.000 1.158 78 R CA 1.960 58.202 56.100 0.236 0.000 0.975 78 R CB -0.205 30.209 30.300 0.190 0.000 0.871 78 R HN 0.265 nan 8.270 nan 0.000 0.450 79 E N 0.676 121.007 120.200 0.218 0.000 2.076 79 E HA -0.127 4.224 4.350 0.001 0.000 0.190 79 E C 1.747 178.462 176.600 0.192 0.000 0.979 79 E CA 0.644 57.151 56.400 0.180 0.000 0.807 79 E CB -0.226 29.569 29.700 0.159 0.000 0.761 79 E HN 0.133 nan 8.360 nan 0.000 0.454 80 L N 1.089 122.475 121.223 0.271 0.000 2.046 80 L HA -0.130 4.210 4.340 0.001 0.000 0.208 80 L C 1.485 178.518 176.870 0.272 0.000 1.077 80 L CA 1.847 56.832 54.840 0.242 0.000 0.747 80 L CB -0.960 41.285 42.059 0.310 0.000 0.896 80 L HN 0.108 nan 8.230 nan 0.000 0.432 81 N N 0.332 119.228 118.700 0.327 0.000 2.069 81 N HA -0.232 4.508 4.740 0.001 0.000 0.191 81 N C 1.819 177.440 175.510 0.185 0.000 1.031 81 N CA 1.535 54.753 53.050 0.281 0.000 0.852 81 N CB -0.431 38.198 38.487 0.236 0.000 1.018 81 N HN 0.331 nan 8.380 nan 0.000 0.423 82 K N 1.411 121.902 120.400 0.152 0.000 2.103 82 K HA -0.048 4.272 4.320 0.001 0.000 0.207 82 K C 1.788 178.440 176.600 0.087 0.000 1.048 82 K CA 1.290 57.640 56.287 0.104 0.000 0.930 82 K CB -0.153 32.403 32.500 0.093 0.000 0.716 82 K HN -0.031 nan 8.250 nan 0.000 0.444 83 R N -0.201 120.355 120.500 0.092 0.000 2.240 83 R HA 0.149 4.489 4.340 0.001 0.000 0.203 83 R C 0.009 176.346 176.300 0.062 0.000 1.011 83 R CA 0.495 56.622 56.100 0.044 0.000 1.007 83 R CB 0.045 30.338 30.300 -0.011 0.000 0.911 83 R HN 0.082 nan 8.270 nan 0.000 0.468 84 T N 1.690 116.340 114.554 0.160 0.000 2.913 84 T HA 0.064 4.414 4.350 0.001 0.000 0.297 84 T C -0.082 174.663 174.700 0.075 0.000 1.029 84 T CA -0.489 61.753 62.100 0.236 0.000 1.104 84 T CB 1.140 70.303 68.868 0.493 0.000 0.964 84 T HN 0.276 nan 8.240 nan 0.000 0.532 85 Q N 2.313 122.102 119.800 -0.018 0.000 2.616 85 Q HA 0.028 4.369 4.340 0.001 0.000 0.269 85 Q C -0.695 175.108 176.000 -0.328 0.000 1.148 85 Q CA -0.126 55.567 55.803 -0.183 0.000 1.003 85 Q CB 0.344 28.917 28.738 -0.275 0.000 1.322 85 Q HN 0.423 nan 8.270 nan 0.000 0.518 86 D N 0.146 120.368 120.400 -0.297 0.000 2.313 86 D HA 0.331 4.971 4.640 0.001 0.000 0.247 86 D C -0.788 175.219 176.300 -0.487 0.000 1.094 86 D CA 0.024 53.880 54.000 -0.240 0.000 0.925 86 D CB 0.496 41.255 40.800 -0.068 0.000 1.188 86 D HN 0.330 nan 8.370 nan 0.000 0.430 87 F N -0.058 119.869 119.950 -0.039 0.000 2.575 87 F HA 0.349 4.876 4.527 0.000 0.000 0.330 87 F C 0.186 176.031 175.800 0.075 0.000 1.056 87 F CA -1.168 56.821 58.000 -0.018 0.000 0.964 87 F CB 1.420 40.345 39.000 -0.126 0.000 1.258 87 F HN 0.201 nan 8.300 nan 0.000 0.484 88 W N 3.193 124.566 121.300 0.120 0.000 2.316 88 W HA 0.284 4.945 4.660 0.000 0.000 0.308 88 W C -0.667 175.870 176.519 0.031 0.000 1.106 88 W CA -0.666 56.709 57.345 0.050 0.000 1.262 88 W CB 1.025 30.496 29.460 0.018 0.000 1.233 88 W HN 0.483 nan 8.180 nan 0.000 0.447 89 E N 3.145 123.060 120.200 -0.475 0.000 2.392 89 E HA -0.012 4.338 4.350 0.001 0.000 0.264 89 E C 0.918 177.335 176.600 -0.305 0.000 1.024 89 E CA 0.087 56.276 56.400 -0.353 0.000 0.903 89 E CB 1.845 31.323 29.700 -0.370 0.000 0.963 89 E HN 0.492 nan 8.360 nan 0.000 0.432 90 V N -0.340 119.489 119.914 -0.143 0.000 3.578 90 V HA 0.094 4.214 4.120 0.001 0.000 0.290 90 V C 0.690 176.743 176.094 -0.069 0.000 1.376 90 V CA -0.176 62.092 62.300 -0.052 0.000 1.083 90 V CB 0.063 31.878 31.823 -0.013 0.000 0.911 90 V HN 0.324 nan 8.190 nan 0.000 0.433 91 Q N 0.963 120.696 119.800 -0.112 0.000 2.389 91 Q HA 0.415 4.755 4.340 0.001 0.000 0.244 91 Q C 0.318 176.277 176.000 -0.068 0.000 1.056 91 Q CA -0.062 55.687 55.803 -0.090 0.000 0.908 91 Q CB 1.159 29.820 28.738 -0.128 0.000 1.273 91 Q HN 0.377 nan 8.270 nan 0.000 0.471 92 L N 2.376 123.584 121.223 -0.026 0.000 2.509 92 L HA 0.468 4.808 4.340 0.001 0.000 0.222 92 L C 0.925 177.798 176.870 0.004 0.000 1.123 92 L CA 1.020 55.851 54.840 -0.016 0.000 0.856 92 L CB -0.117 41.949 42.059 0.012 0.000 0.985 92 L HN 0.732 nan 8.230 nan 0.000 0.456 93 G N -1.482 107.338 108.800 0.033 0.000 2.325 93 G HA2 0.369 4.329 3.960 0.001 0.000 0.295 93 G HA3 0.369 4.329 3.960 0.001 0.000 0.295 93 G C -1.800 173.172 174.900 0.119 0.000 1.274 93 G CA -0.659 44.474 45.100 0.056 0.000 0.857 93 G HN -0.227 nan 8.290 nan 0.000 0.499 94 I N 2.292 122.921 120.570 0.097 0.000 2.410 94 I HA 0.384 4.554 4.170 0.001 0.000 0.286 94 I C -1.927 174.214 176.117 0.041 0.000 1.009 94 I CA -2.447 58.905 61.300 0.087 0.000 1.111 94 I CB 0.660 38.681 38.000 0.036 0.000 1.262 94 I HN 0.292 nan 8.210 nan 0.000 0.443 95 P HA 0.093 nan 4.420 nan 0.000 0.268 95 P C -0.565 176.704 177.300 -0.052 0.000 1.208 95 P CA 0.321 63.483 63.100 0.104 0.000 0.777 95 P CB 1.037 32.931 31.700 0.324 0.000 0.875 96 H N 2.757 121.728 119.070 -0.165 0.000 2.589 96 H HA 0.188 4.744 4.556 0.001 0.000 0.351 96 H C -1.800 173.242 175.328 -0.476 0.000 1.074 96 H CA -1.985 53.850 56.048 -0.356 0.000 1.203 96 H CB 2.482 32.030 29.762 -0.357 0.000 1.558 96 H HN 0.144 nan 8.280 nan 0.000 0.522 97 P HA -0.166 nan 4.420 nan 0.000 0.217 97 P C 1.015 177.984 177.300 -0.552 0.000 1.151 97 P CA 1.611 64.157 63.100 -0.924 0.000 0.849 97 P CB 0.036 30.648 31.700 -1.812 0.000 0.787 98 A N -0.389 122.255 122.820 -0.292 0.000 2.216 98 A HA 0.091 4.411 4.320 0.001 0.000 0.214 98 A C 2.305 180.114 177.584 0.375 0.000 1.160 98 A CA 1.474 53.642 52.037 0.220 0.000 0.725 98 A CB -1.397 17.869 19.000 0.444 0.000 0.784 98 A HN 0.351 nan 8.150 nan 0.000 0.472 99 G N -1.305 107.526 108.800 0.052 0.000 3.020 99 G HA2 0.373 4.333 3.960 0.001 0.000 0.217 99 G HA3 0.373 4.333 3.960 0.001 0.000 0.217 99 G C 0.280 175.239 174.900 0.098 0.000 1.144 99 G CA -0.253 44.833 45.100 -0.024 0.000 0.760 99 G HN 0.248 nan 8.290 nan 0.000 0.548 100 L N 1.217 122.427 121.223 -0.022 0.000 2.461 100 L HA 0.309 4.649 4.340 0.001 0.000 0.272 100 L C 0.444 177.393 176.870 0.131 0.000 1.197 100 L CA 0.044 54.807 54.840 -0.128 0.000 0.836 100 L CB 0.799 42.594 42.059 -0.440 0.000 1.105 100 L HN 0.078 nan 8.230 nan 0.000 0.477 101 K N 1.791 122.239 120.400 0.081 0.000 2.095 101 K HA 0.350 4.670 4.320 0.001 0.000 0.252 101 K C -0.312 176.260 176.600 -0.047 0.000 0.977 101 K CA -0.976 55.375 56.287 0.108 0.000 0.900 101 K CB 0.923 33.501 32.500 0.130 0.000 1.060 101 K HN 0.233 nan 8.250 nan 0.000 0.449 102 K N 2.199 122.595 120.400 -0.007 0.000 2.447 102 K HA 0.029 4.350 4.320 0.001 0.000 0.281 102 K C -0.520 176.048 176.600 -0.054 0.000 1.031 102 K CA 0.432 56.686 56.287 -0.055 0.000 1.019 102 K CB 0.382 32.901 32.500 0.032 0.000 0.918 102 K HN 0.233 nan 8.250 nan 0.000 0.476 103 K N 2.726 123.070 120.400 -0.094 0.000 2.340 103 K HA 0.259 4.579 4.320 0.001 0.000 0.244 103 K C 0.386 176.933 176.600 -0.090 0.000 0.973 103 K CA -0.772 55.467 56.287 -0.080 0.000 0.828 103 K CB 1.354 33.790 32.500 -0.107 0.000 1.226 103 K HN 0.325 nan 8.250 nan 0.000 0.437 104 K N 0.561 120.912 120.400 -0.082 0.000 2.097 104 K HA 0.041 4.362 4.320 0.001 0.000 0.205 104 K C 0.117 176.625 176.600 -0.152 0.000 1.050 104 K CA 0.966 57.203 56.287 -0.083 0.000 0.938 104 K CB 0.198 32.663 32.500 -0.058 0.000 0.718 104 K HN 0.377 nan 8.250 nan 0.000 0.442 105 S N 0.401 115.935 115.700 -0.277 0.000 2.571 105 S HA 0.413 4.884 4.470 0.001 0.000 0.284 105 S C -0.923 173.259 174.600 -0.696 0.000 1.128 105 S CA -0.834 57.031 58.200 -0.557 0.000 0.970 105 S CB 2.674 65.328 63.200 -0.910 0.000 1.039 105 S HN -0.145 nan 8.310 nan 0.000 0.485 106 V N 2.487 122.059 119.914 -0.570 0.000 2.735 106 V HA 0.740 4.860 4.120 0.001 0.000 0.310 106 V C -0.394 175.373 176.094 -0.545 0.000 1.061 106 V CA -0.435 61.455 62.300 -0.682 0.000 0.913 106 V CB 2.371 33.651 31.823 -0.905 0.000 1.005 106 V HN 0.940 nan 8.190 nan 0.000 0.428 107 T N 2.995 117.224 114.554 -0.542 0.000 2.912 107 T HA 0.645 4.995 4.350 0.001 0.000 0.299 107 T C -1.049 173.401 174.700 -0.417 0.000 1.052 107 T CA -0.478 61.462 62.100 -0.266 0.000 0.996 107 T CB 2.015 70.892 68.868 0.015 0.000 1.070 107 T HN 0.342 nan 8.240 nan 0.000 0.465 108 V N 3.880 123.703 119.914 -0.151 0.000 2.444 108 V HA 0.550 4.671 4.120 0.001 0.000 0.294 108 V C -0.638 175.565 176.094 0.182 0.000 1.022 108 V CA -0.697 61.608 62.300 0.010 0.000 0.850 108 V CB 1.379 33.229 31.823 0.046 0.000 0.992 108 V HN 0.688 nan 8.190 nan 0.000 0.426 109 L N 3.593 124.909 121.223 0.155 0.000 2.342 109 L HA 0.725 5.065 4.340 0.001 0.000 0.271 109 L C -0.941 176.034 176.870 0.175 0.000 1.008 109 L CA -0.544 54.383 54.840 0.146 0.000 0.818 109 L CB 2.317 44.427 42.059 0.084 0.000 1.296 109 L HN 0.574 nan 8.230 nan 0.000 0.427 110 D N 0.426 120.914 120.400 0.147 0.000 2.575 110 D HA 0.504 5.144 4.640 0.001 0.000 0.236 110 D C -1.143 175.222 176.300 0.108 0.000 1.075 110 D CA -0.293 53.787 54.000 0.134 0.000 0.860 110 D CB 2.523 43.393 40.800 0.116 0.000 1.475 110 D HN 0.060 nan 8.370 nan 0.000 0.474 111 V N 2.071 122.055 119.914 0.116 0.000 2.567 111 V HA 0.658 4.778 4.120 0.001 0.000 0.289 111 V C 1.174 177.317 176.094 0.082 0.000 1.049 111 V CA -0.506 61.866 62.300 0.121 0.000 0.969 111 V CB 1.487 33.429 31.823 0.199 0.000 0.995 111 V HN 0.675 nan 8.190 nan 0.000 0.471 112 G N 1.400 110.247 108.800 0.079 0.000 2.444 112 G HA2 0.346 4.306 3.960 0.001 0.000 0.268 112 G HA3 0.346 4.306 3.960 0.001 0.000 0.268 112 G C 0.066 175.000 174.900 0.057 0.000 1.203 112 G CA -0.272 44.861 45.100 0.054 0.000 0.835 112 G HN 0.834 nan 8.290 nan 0.000 0.543 113 D N 0.424 120.828 120.400 0.007 0.000 2.730 113 D HA -0.262 4.378 4.640 0.001 0.000 0.227 113 D C 1.841 178.139 176.300 -0.002 0.000 1.196 113 D CA 0.914 54.896 54.000 -0.031 0.000 0.620 113 D CB -0.741 40.122 40.800 0.106 0.000 1.012 113 D HN 0.642 nan 8.370 nan 0.000 0.411 114 A N -0.076 122.728 122.820 -0.027 0.000 1.882 114 A HA -0.313 4.007 4.320 0.001 0.000 0.220 114 A C 1.851 179.628 177.584 0.322 0.000 1.253 114 A CA 1.765 53.877 52.037 0.125 0.000 0.664 114 A CB -0.827 18.090 19.000 -0.138 0.000 0.838 114 A HN 0.418 nan 8.150 nan 0.000 0.460 115 Y N -1.295 118.908 120.300 -0.161 0.000 2.193 115 Y HA -0.169 4.381 4.550 0.000 0.000 0.285 115 Y C 1.916 178.024 175.900 0.346 0.000 1.166 115 Y CA 0.870 59.007 58.100 0.063 0.000 1.181 115 Y CB -0.759 37.634 38.460 -0.111 0.000 0.976 115 Y HN 0.352 nan 8.280 nan 0.000 0.520 116 F N -1.451 118.674 119.950 0.291 0.000 2.769 116 F HA 0.072 4.599 4.527 0.001 0.000 0.304 116 F C 1.823 177.739 175.800 0.194 0.000 1.158 116 F CA 0.048 58.188 58.000 0.233 0.000 1.398 116 F CB -0.743 38.363 39.000 0.177 0.000 1.094 116 F HN -0.116 nan 8.300 nan 0.000 0.553 117 S N -1.117 114.817 115.700 0.390 0.000 2.540 117 S HA 0.203 4.673 4.470 0.001 0.000 0.222 117 S C 0.447 175.187 174.600 0.233 0.000 1.008 117 S CA 0.003 58.369 58.200 0.276 0.000 0.939 117 S CB 0.711 64.063 63.200 0.252 0.000 0.865 117 S HN -0.124 nan 8.310 nan 0.000 0.499 118 V N 5.071 125.139 119.914 0.256 0.000 2.398 118 V HA 0.378 4.498 4.120 0.001 0.000 0.286 118 V C -2.400 173.788 176.094 0.156 0.000 1.026 118 V CA -2.265 60.135 62.300 0.167 0.000 0.868 118 V CB 1.378 33.277 31.823 0.127 0.000 0.982 118 V HN 0.113 nan 8.190 nan 0.000 0.443 119 P HA 0.117 nan 4.420 nan 0.000 0.268 119 P C -0.639 176.722 177.300 0.102 0.000 1.205 119 P CA -0.246 62.920 63.100 0.110 0.000 0.771 119 P CB 1.094 32.848 31.700 0.090 0.000 0.858 120 L N 2.851 124.138 121.223 0.107 0.000 2.334 120 L HA 0.348 4.688 4.340 0.001 0.000 0.277 120 L C 0.365 177.281 176.870 0.076 0.000 1.075 120 L CA -0.471 54.419 54.840 0.083 0.000 0.804 120 L CB 0.346 42.444 42.059 0.066 0.000 1.174 120 L HN 0.294 nan 8.230 nan 0.000 0.438 121 D N 2.844 123.286 120.400 0.069 0.000 2.583 121 D HA -0.155 4.485 4.640 0.001 0.000 0.232 121 D C 0.884 177.247 176.300 0.105 0.000 1.128 121 D CA 0.751 54.804 54.000 0.087 0.000 0.859 121 D CB 0.945 41.804 40.800 0.098 0.000 1.169 121 D HN 0.822 nan 8.370 nan 0.000 0.481 122 E N 2.636 122.884 120.200 0.080 0.000 2.077 122 E HA -0.220 4.131 4.350 0.001 0.000 0.193 122 E C 0.899 177.528 176.600 0.049 0.000 0.989 122 E CA 1.400 57.836 56.400 0.059 0.000 0.800 122 E CB 0.156 29.882 29.700 0.043 0.000 0.746 122 E HN 0.466 nan 8.360 nan 0.000 0.452 123 D N -0.607 119.836 120.400 0.071 0.000 2.310 123 D HA -0.129 4.511 4.640 0.001 0.000 0.212 123 D C 1.111 177.436 176.300 0.041 0.000 0.965 123 D CA 0.637 54.668 54.000 0.052 0.000 0.879 123 D CB -0.069 40.784 40.800 0.089 0.000 0.921 123 D HN 0.265 nan 8.370 nan 0.000 0.510 124 F N 0.618 120.531 119.950 -0.062 0.000 2.746 124 F HA 0.172 4.700 4.527 0.001 0.000 0.297 124 F C 1.964 177.646 175.800 -0.196 0.000 1.113 124 F CA -0.110 57.848 58.000 -0.070 0.000 1.367 124 F CB 0.311 39.307 39.000 -0.007 0.000 1.111 124 F HN -0.279 nan 8.300 nan 0.000 0.590 125 R N 0.895 121.384 120.500 -0.017 0.000 2.152 125 R HA -0.165 4.175 4.340 0.001 0.000 0.232 125 R C 1.946 178.161 176.300 -0.141 0.000 1.117 125 R CA 1.703 57.791 56.100 -0.019 0.000 0.981 125 R CB -0.290 30.023 30.300 0.022 0.000 0.870 125 R HN 0.371 nan 8.270 nan 0.000 0.451 126 K N -0.891 119.297 120.400 -0.354 0.000 2.439 126 K HA -0.085 4.235 4.320 0.001 0.000 0.197 126 K C 0.736 177.083 176.600 -0.422 0.000 1.041 126 K CA 1.079 57.159 56.287 -0.344 0.000 0.970 126 K CB 0.004 32.279 32.500 -0.376 0.000 0.773 126 K HN 0.146 nan 8.250 nan 0.000 0.479 127 Y N 2.154 122.182 120.300 -0.453 0.000 2.544 127 Y HA 0.003 4.553 4.550 0.001 0.000 0.286 127 Y C 1.993 177.767 175.900 -0.210 0.000 1.141 127 Y CA 0.776 58.518 58.100 -0.596 0.000 1.299 127 Y CB -0.172 37.688 38.460 -0.999 0.000 1.030 127 Y HN 0.263 nan 8.280 nan 0.000 0.543 128 T N -2.363 112.226 114.554 0.059 0.000 3.188 128 T HA 0.444 4.795 4.350 0.001 0.000 0.250 128 T C 0.862 175.868 174.700 0.511 0.000 1.077 128 T CA -0.025 62.289 62.100 0.357 0.000 0.967 128 T CB -0.643 68.400 68.868 0.292 0.000 1.006 128 T HN 0.188 nan 8.240 nan 0.000 0.552 129 A N 1.942 124.950 122.820 0.314 0.000 2.561 129 A HA 0.493 4.813 4.320 0.001 0.000 0.251 129 A C 0.078 177.854 177.584 0.320 0.000 1.062 129 A CA -0.393 51.792 52.037 0.247 0.000 0.761 129 A CB -0.806 18.302 19.000 0.180 0.000 0.986 129 A HN 0.744 nan 8.150 nan 0.000 0.510 130 F N 0.698 120.721 119.950 0.122 0.000 2.740 130 F HA 0.909 5.436 4.527 0.001 0.000 0.357 130 F C -0.156 175.670 175.800 0.044 0.000 1.141 130 F CA -0.732 57.298 58.000 0.051 0.000 1.044 130 F CB 1.465 40.481 39.000 0.027 0.000 1.430 130 F HN 0.441 nan 8.300 nan 0.000 0.518 131 T N 1.353 115.959 114.554 0.085 0.000 3.071 131 T HA 0.538 4.888 4.350 0.001 0.000 0.311 131 T C -1.289 173.478 174.700 0.112 0.000 1.042 131 T CA -0.521 61.554 62.100 -0.042 0.000 1.028 131 T CB 0.598 69.439 68.868 -0.046 0.000 1.068 131 T HN 0.688 nan 8.240 nan 0.000 0.451 132 I N 7.755 128.390 120.570 0.108 0.000 2.322 132 I HA 0.300 4.471 4.170 0.001 0.000 0.292 132 I C -1.815 174.335 176.117 0.056 0.000 1.060 132 I CA -2.215 59.170 61.300 0.141 0.000 1.309 132 I CB 1.270 39.387 38.000 0.195 0.000 1.415 132 I HN 0.438 nan 8.210 nan 0.000 0.492 133 P HA 0.029 nan 4.420 nan 0.000 0.270 133 P C -0.428 176.888 177.300 0.026 0.000 1.242 133 P CA 0.065 63.182 63.100 0.029 0.000 0.768 133 P CB 1.139 32.863 31.700 0.040 0.000 0.820 134 S N 3.727 119.434 115.700 0.013 0.000 2.593 134 S HA 0.429 4.900 4.470 0.001 0.000 0.297 134 S C 0.402 175.006 174.600 0.006 0.000 1.112 134 S CA -0.940 57.266 58.200 0.009 0.000 1.043 134 S CB 0.287 63.488 63.200 0.003 0.000 1.054 134 S HN 0.278 nan 8.310 nan 0.000 0.516 135 I N 3.821 124.394 120.570 0.005 0.000 3.163 135 I HA -0.179 3.991 4.170 0.001 0.000 0.332 135 I C 0.553 176.671 176.117 0.002 0.000 1.205 135 I CA 0.308 61.611 61.300 0.005 0.000 1.473 135 I CB 0.176 38.178 38.000 0.003 0.000 1.300 135 I HN 0.663 nan 8.210 nan 0.000 0.532 136 N N 4.833 123.536 118.700 0.004 0.000 2.322 136 N HA 0.018 4.759 4.740 0.001 0.000 0.194 136 N C 0.201 175.710 175.510 -0.001 0.000 1.126 136 N CA 0.239 53.291 53.050 0.003 0.000 0.845 136 N CB -0.059 38.432 38.487 0.007 0.000 0.976 136 N HN 0.572 nan 8.380 nan 0.000 0.475 137 N N 0.181 118.880 118.700 -0.002 0.000 2.194 137 N HA 0.083 4.823 4.740 0.001 0.000 0.231 137 N C -0.297 175.210 175.510 -0.007 0.000 1.247 137 N CA 0.181 53.228 53.050 -0.004 0.000 0.884 137 N CB 0.734 39.220 38.487 -0.002 0.000 1.146 137 N HN 0.412 nan 8.380 nan 0.000 0.516 138 E N 0.320 120.516 120.200 -0.008 0.000 2.743 138 E HA 0.146 4.496 4.350 0.001 0.000 0.222 138 E C -0.363 176.228 176.600 -0.016 0.000 0.959 138 E CA -0.156 56.238 56.400 -0.010 0.000 1.198 138 E CB 1.325 31.021 29.700 -0.007 0.000 1.100 138 E HN -0.011 nan 8.360 nan 0.000 0.518 139 T N -0.077 114.467 114.554 -0.017 0.000 3.101 139 T HA 0.001 4.351 4.350 0.001 0.000 0.354 139 T C -2.671 172.014 174.700 -0.024 0.000 1.801 139 T CA -0.760 61.324 62.100 -0.026 0.000 1.034 139 T CB 0.427 69.275 68.868 -0.034 0.000 1.882 139 T HN -0.258 nan 8.240 nan 0.000 0.525 140 P HA 0.155 nan 4.420 nan 0.000 0.218 140 P C 1.022 178.305 177.300 -0.028 0.000 1.149 140 P CA 1.855 64.937 63.100 -0.030 0.000 0.817 140 P CB 0.070 31.746 31.700 -0.039 0.000 0.785 141 G N -2.420 106.356 108.800 -0.041 0.000 2.645 141 G HA2 0.266 4.227 3.960 0.001 0.000 0.208 141 G HA3 0.266 4.227 3.960 0.001 0.000 0.208 141 G C 0.077 174.914 174.900 -0.106 0.000 1.264 141 G CA 0.015 45.080 45.100 -0.059 0.000 0.586 141 G HN 0.044 nan 8.290 nan 0.000 0.952 142 I N 1.373 121.868 120.570 -0.126 0.000 2.530 142 I HA 0.549 4.720 4.170 0.001 0.000 0.297 142 I C -0.735 175.173 176.117 -0.348 0.000 1.011 142 I CA -0.810 60.332 61.300 -0.264 0.000 1.107 142 I CB 2.156 39.997 38.000 -0.265 0.000 1.285 142 I HN -0.052 nan 8.210 nan 0.000 0.436 143 R N 5.209 125.396 120.500 -0.522 0.000 2.480 143 R HA 0.599 4.939 4.340 0.001 0.000 0.306 143 R C -1.686 174.200 176.300 -0.690 0.000 0.958 143 R CA -0.781 55.027 56.100 -0.487 0.000 0.861 143 R CB 2.320 32.440 30.300 -0.300 0.000 1.171 143 R HN 0.483 nan 8.270 nan 0.000 0.445 144 Y N 0.477 120.350 120.300 -0.712 0.000 2.602 144 Y HA 0.291 4.841 4.550 0.001 0.000 0.342 144 Y C 0.293 175.864 175.900 -0.548 0.000 1.029 144 Y CA -0.925 56.765 58.100 -0.683 0.000 1.080 144 Y CB 2.140 40.099 38.460 -0.836 0.000 1.284 144 Y HN 0.460 nan 8.280 nan 0.000 0.485 145 Q N -0.057 119.714 119.800 -0.049 0.000 2.433 145 Q HA 0.528 4.868 4.340 0.001 0.000 0.279 145 Q C -2.034 174.036 176.000 0.117 0.000 1.105 145 Q CA -1.072 54.792 55.803 0.102 0.000 0.815 145 Q CB 1.975 30.755 28.738 0.070 0.000 1.403 145 Q HN 0.675 nan 8.270 nan 0.000 0.435 146 Y N 1.466 121.874 120.300 0.180 0.000 2.316 146 Y HA 0.202 4.753 4.550 0.001 0.000 0.331 146 Y C 0.680 176.611 175.900 0.050 0.000 1.083 146 Y CA 0.059 58.223 58.100 0.106 0.000 1.206 146 Y CB 1.101 39.627 38.460 0.110 0.000 1.195 146 Y HN 0.717 nan 8.280 nan 0.000 0.497 147 N N 1.569 120.361 118.700 0.153 0.000 2.220 147 N HA 0.078 4.819 4.740 0.001 0.000 0.195 147 N C -0.455 175.142 175.510 0.146 0.000 1.123 147 N CA 0.383 53.502 53.050 0.116 0.000 0.874 147 N CB 0.826 39.350 38.487 0.062 0.000 0.995 147 N HN 0.375 nan 8.380 nan 0.000 0.498 148 V N -2.240 117.808 119.914 0.222 0.000 3.155 148 V HA 0.544 4.665 4.120 0.001 0.000 0.313 148 V C 0.166 176.438 176.094 0.296 0.000 1.162 148 V CA -1.239 61.210 62.300 0.248 0.000 1.048 148 V CB 1.409 33.396 31.823 0.273 0.000 1.092 148 V HN -0.161 nan 8.190 nan 0.000 0.447 149 L N 3.380 124.773 121.223 0.284 0.000 2.513 149 L HA 0.324 4.664 4.340 0.001 0.000 0.272 149 L C -2.001 175.054 176.870 0.308 0.000 1.187 149 L CA -1.083 53.902 54.840 0.241 0.000 0.895 149 L CB 0.378 42.529 42.059 0.152 0.000 1.147 149 L HN 0.544 nan 8.230 nan 0.000 0.483 150 P HA 0.105 nan 4.420 nan 0.000 0.276 150 P C -1.430 176.053 177.300 0.305 0.000 1.244 150 P CA -0.622 62.355 63.100 -0.206 0.000 0.801 150 P CB 0.724 32.120 31.700 -0.507 0.000 1.006 151 Q N 0.660 120.621 119.800 0.267 0.000 2.465 151 Q HA 0.529 4.869 4.340 0.001 0.000 0.237 151 Q C 0.624 176.726 176.000 0.170 0.000 1.051 151 Q CA -0.331 55.577 55.803 0.176 0.000 0.874 151 Q CB 0.635 29.335 28.738 -0.063 0.000 1.207 151 Q HN 0.860 nan 8.270 nan 0.000 0.508 152 G N 1.721 110.700 108.800 0.297 0.000 3.578 152 G HA2 -0.152 3.808 3.960 0.001 0.000 0.220 152 G HA3 -0.152 3.808 3.960 0.001 0.000 0.220 152 G C -0.799 174.411 174.900 0.516 0.000 0.933 152 G CA -0.893 44.406 45.100 0.332 0.000 0.847 152 G HN 0.499 nan 8.290 nan 0.000 0.612 153 W N 3.020 124.491 121.300 0.285 0.000 2.202 153 W HA 0.597 5.257 4.660 0.001 0.000 0.332 153 W C 1.273 177.789 176.519 -0.004 0.000 1.263 153 W CA -0.561 56.800 57.345 0.027 0.000 1.223 153 W CB 1.357 30.649 29.460 -0.279 0.000 1.128 153 W HN -0.032 nan 8.180 nan 0.000 0.573 154 K N 2.391 122.548 120.400 -0.406 0.000 2.288 154 K HA -0.048 4.272 4.320 0.001 0.000 0.201 154 K C 1.475 177.537 176.600 -0.898 0.000 1.048 154 K CA 1.488 57.504 56.287 -0.453 0.000 0.956 154 K CB -0.365 32.009 32.500 -0.211 0.000 0.746 154 K HN 0.725 nan 8.250 nan 0.000 0.461 155 G N -0.434 107.267 108.800 -1.832 0.000 2.887 155 G HA2 -0.042 3.918 3.960 0.001 0.000 0.211 155 G HA3 -0.042 3.918 3.960 0.001 0.000 0.211 155 G C 1.252 175.349 174.900 -1.339 0.000 1.152 155 G CA -0.112 43.688 45.100 -2.168 0.000 0.769 155 G HN 0.182 nan 8.290 nan 0.000 0.541 156 S N 1.692 116.914 115.700 -0.797 0.000 2.348 156 S HA -0.055 4.415 4.470 0.001 0.000 0.221 156 S C 0.056 174.339 174.600 -0.527 0.000 1.033 156 S CA 1.330 59.258 58.200 -0.452 0.000 1.010 156 S CB -0.624 62.502 63.200 -0.123 0.000 0.891 156 S HN 0.253 nan 8.310 nan 0.000 0.442 157 P HA -0.100 nan 4.420 nan 0.000 0.215 157 P C 1.382 178.537 177.300 -0.242 0.000 1.157 157 P CA 1.639 64.621 63.100 -0.195 0.000 0.874 157 P CB -0.121 31.501 31.700 -0.131 0.000 0.790 158 A N -1.058 121.539 122.820 -0.371 0.000 1.929 158 A HA -0.120 4.200 4.320 0.001 0.000 0.216 158 A C 2.232 179.648 177.584 -0.280 0.000 1.176 158 A CA 1.217 53.062 52.037 -0.320 0.000 0.628 158 A CB -1.510 17.253 19.000 -0.395 0.000 0.816 158 A HN 0.101 nan 8.150 nan 0.000 0.444 159 I N -1.857 118.493 120.570 -0.367 0.000 2.315 159 I HA -0.212 3.959 4.170 0.001 0.000 0.248 159 I C 2.335 178.329 176.117 -0.205 0.000 1.117 159 I CA 1.376 62.525 61.300 -0.252 0.000 1.404 159 I CB -0.319 37.538 38.000 -0.237 0.000 1.071 159 I HN 0.442 nan 8.210 nan 0.000 0.419 160 F N 1.821 121.559 119.950 -0.354 0.000 2.075 160 F HA -0.265 4.263 4.527 0.000 0.000 0.297 160 F C 2.630 178.316 175.800 -0.190 0.000 1.113 160 F CA 1.793 59.617 58.000 -0.293 0.000 1.218 160 F CB -0.270 38.478 39.000 -0.420 0.000 0.984 160 F HN -0.009 nan 8.300 nan 0.000 0.472 161 Q N -0.762 119.018 119.800 -0.033 0.000 2.124 161 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 161 Q C 2.477 178.378 176.000 -0.164 0.000 0.977 161 Q CA 1.826 57.587 55.803 -0.071 0.000 0.850 161 Q CB -0.421 28.277 28.738 -0.066 0.000 0.901 161 Q HN 0.388 nan 8.270 nan 0.000 0.429 162 S N -0.455 115.145 115.700 -0.167 0.000 2.371 162 S HA -0.111 4.359 4.470 0.001 0.000 0.224 162 S C 1.986 176.465 174.600 -0.203 0.000 1.029 162 S CA 1.240 59.352 58.200 -0.148 0.000 0.978 162 S CB -0.109 63.024 63.200 -0.111 0.000 0.833 162 S HN 0.304 nan 8.310 nan 0.000 0.466 163 S N 1.290 116.828 115.700 -0.270 0.000 2.399 163 S HA -0.005 4.465 4.470 0.001 0.000 0.231 163 S C 1.909 176.285 174.600 -0.373 0.000 1.022 163 S CA 1.009 59.023 58.200 -0.309 0.000 0.983 163 S CB -0.272 62.734 63.200 -0.323 0.000 0.803 163 S HN 0.425 nan 8.310 nan 0.000 0.480 164 M N 1.188 120.512 119.600 -0.461 0.000 2.132 164 M HA -0.067 4.413 4.480 0.001 0.000 0.263 164 M C 2.222 178.388 176.300 -0.222 0.000 1.065 164 M CA 1.440 56.512 55.300 -0.381 0.000 1.122 164 M CB -1.683 30.689 32.600 -0.381 0.000 1.365 164 M HN 0.268 nan 8.290 nan 0.000 0.411 165 T N 0.088 114.532 114.554 -0.183 0.000 2.708 165 T HA -0.165 4.185 4.350 0.001 0.000 0.266 165 T C 1.819 176.437 174.700 -0.136 0.000 1.037 165 T CA 1.519 63.546 62.100 -0.121 0.000 1.146 165 T CB -0.118 68.692 68.868 -0.096 0.000 0.865 165 T HN 0.147 nan 8.240 nan 0.000 0.435 166 K N 1.046 121.339 120.400 -0.179 0.000 2.020 166 K HA -0.014 4.306 4.320 0.001 0.000 0.212 166 K C 2.041 178.465 176.600 -0.294 0.000 1.050 166 K CA 1.393 57.551 56.287 -0.216 0.000 0.929 166 K CB -0.657 31.694 32.500 -0.248 0.000 0.714 166 K HN 0.330 nan 8.250 nan 0.000 0.443 167 I N 0.225 120.572 120.570 -0.372 0.000 2.264 167 I HA -0.269 3.901 4.170 0.001 0.000 0.248 167 I C 1.754 177.810 176.117 -0.103 0.000 1.111 167 I CA 1.102 62.112 61.300 -0.483 0.000 1.382 167 I CB -0.121 37.630 38.000 -0.416 0.000 1.060 167 I HN 0.150 nan 8.210 nan 0.000 0.418 168 L N 0.140 121.339 121.223 -0.041 0.000 2.554 168 L HA -0.061 4.279 4.340 0.001 0.000 0.226 168 L C 2.485 179.390 176.870 0.058 0.000 1.137 168 L CA 0.237 55.111 54.840 0.057 0.000 0.863 168 L CB -0.418 41.651 42.059 0.016 0.000 0.985 168 L HN 0.260 nan 8.230 nan 0.000 0.451 169 E N 1.468 121.671 120.200 0.005 0.000 2.051 169 E HA -0.196 4.154 4.350 0.001 0.000 0.192 169 E C -0.575 176.040 176.600 0.025 0.000 0.991 169 E CA 1.437 57.837 56.400 0.001 0.000 0.799 169 E CB -0.787 28.894 29.700 -0.032 0.000 0.748 169 E HN 0.300 nan 8.360 nan 0.000 0.449 170 P HA -0.119 nan 4.420 nan 0.000 0.215 170 P C 1.409 178.699 177.300 -0.015 0.000 1.153 170 P CA 1.083 64.233 63.100 0.083 0.000 0.853 170 P CB -0.367 31.492 31.700 0.265 0.000 0.788 171 F N 0.456 120.230 119.950 -0.294 0.000 2.146 171 F HA -0.114 4.413 4.527 0.000 0.000 0.298 171 F C 2.324 178.022 175.800 -0.171 0.000 1.096 171 F CA 1.443 59.220 58.000 -0.371 0.000 1.275 171 F CB -0.268 38.375 39.000 -0.594 0.000 1.008 171 F HN -0.312 nan 8.300 nan 0.000 0.480 172 R N 0.039 120.572 120.500 0.055 0.000 2.092 172 R HA -0.154 4.186 4.340 0.001 0.000 0.231 172 R C 2.198 178.448 176.300 -0.083 0.000 1.119 172 R CA 1.525 57.635 56.100 0.016 0.000 0.970 172 R CB -0.233 30.099 30.300 0.054 0.000 0.864 172 R HN 0.142 nan 8.270 nan 0.000 0.440 173 K N 0.271 120.625 120.400 -0.075 0.000 2.097 173 K HA -0.174 4.146 4.320 0.001 0.000 0.205 173 K C 2.028 178.557 176.600 -0.119 0.000 1.050 173 K CA 1.322 57.565 56.287 -0.073 0.000 0.938 173 K CB 0.078 32.553 32.500 -0.041 0.000 0.718 173 K HN 0.073 nan 8.250 nan 0.000 0.442 174 Q N 0.016 119.703 119.800 -0.190 0.000 2.297 174 Q HA -0.014 4.326 4.340 0.001 0.000 0.204 174 Q C -0.374 175.444 176.000 -0.303 0.000 0.962 174 Q CA 0.842 56.506 55.803 -0.232 0.000 0.879 174 Q CB 0.442 29.018 28.738 -0.270 0.000 0.947 174 Q HN 0.173 nan 8.270 nan 0.000 0.462 175 N N 0.774 119.237 118.700 -0.395 0.000 2.813 175 N HA 0.151 4.891 4.740 0.001 0.000 0.282 175 N C -2.366 173.037 175.510 -0.178 0.000 1.748 175 N CA -0.920 51.915 53.050 -0.358 0.000 0.860 175 N CB 1.483 39.569 38.487 -0.668 0.000 1.204 175 N HN 0.226 nan 8.380 nan 0.000 0.490 176 P HA -0.060 nan 4.420 nan 0.000 0.223 176 P C 0.146 177.430 177.300 -0.026 0.000 1.144 176 P CA 1.228 64.295 63.100 -0.056 0.000 0.783 176 P CB 0.583 32.255 31.700 -0.047 0.000 0.771 177 D N -0.924 119.459 120.400 -0.029 0.000 2.479 177 D HA 0.195 4.836 4.640 0.001 0.000 0.218 177 D C 0.153 176.466 176.300 0.022 0.000 1.177 177 D CA -0.196 53.804 54.000 0.001 0.000 0.830 177 D CB 0.669 41.467 40.800 -0.003 0.000 1.014 177 D HN 0.188 nan 8.370 nan 0.000 0.503 178 I N 1.215 121.801 120.570 0.028 0.000 2.336 178 I HA 0.082 4.252 4.170 0.001 0.000 0.292 178 I C -0.070 176.113 176.117 0.109 0.000 0.991 178 I CA -0.714 60.635 61.300 0.082 0.000 1.227 178 I CB 2.068 40.142 38.000 0.123 0.000 1.366 178 I HN -0.307 nan 8.210 nan 0.000 0.466 179 V N 8.352 128.341 119.914 0.124 0.000 2.407 179 V HA 0.527 4.647 4.120 0.001 0.000 0.278 179 V C -0.276 175.941 176.094 0.206 0.000 1.037 179 V CA -0.298 62.096 62.300 0.156 0.000 0.900 179 V CB 0.947 32.892 31.823 0.203 0.000 0.983 179 V HN 0.525 nan 8.190 nan 0.000 0.459 180 I N 7.915 128.592 120.570 0.177 0.000 2.437 180 I HA 0.329 4.500 4.170 0.001 0.000 0.279 180 I C -1.136 175.103 176.117 0.204 0.000 1.028 180 I CA -0.519 60.899 61.300 0.198 0.000 1.142 180 I CB 1.161 39.237 38.000 0.126 0.000 1.266 180 I HN 0.527 nan 8.210 nan 0.000 0.461 181 Y N 4.840 125.267 120.300 0.212 0.000 2.359 181 Y HA 0.181 4.731 4.550 0.001 0.000 0.334 181 Y C 0.625 176.691 175.900 0.277 0.000 1.058 181 Y CA 0.244 58.471 58.100 0.212 0.000 1.244 181 Y CB 0.841 39.398 38.460 0.162 0.000 1.187 181 Y HN 0.492 nan 8.280 nan 0.000 0.510 182 Q N 5.273 125.258 119.800 0.308 0.000 2.413 182 Q HA 0.233 4.574 4.340 0.001 0.000 0.258 182 Q C -2.125 174.039 176.000 0.274 0.000 1.037 182 Q CA -0.759 55.192 55.803 0.247 0.000 0.764 182 Q CB 0.681 29.488 28.738 0.114 0.000 1.217 182 Q HN 0.776 nan 8.270 nan 0.000 0.490 183 Y N 5.852 126.270 120.300 0.196 0.000 2.363 183 Y HA 0.260 4.810 4.550 0.001 0.000 0.325 183 Y C 0.352 176.319 175.900 0.112 0.000 0.984 183 Y CA -0.484 57.688 58.100 0.121 0.000 1.248 183 Y CB 0.894 39.385 38.460 0.053 0.000 1.116 183 Y HN 0.995 nan 8.280 nan 0.000 0.470 184 M N 2.229 121.645 119.600 -0.307 0.000 7.319 184 M HA -0.391 4.090 4.480 0.001 0.000 0.321 184 M C 0.879 177.339 176.300 0.266 0.000 0.480 184 M CA 2.664 57.940 55.300 -0.039 0.000 1.311 184 M CB -0.902 31.605 32.600 -0.155 0.000 0.421 184 M HN 0.763 nan 8.290 nan 0.000 0.811 185 D N -0.269 120.231 120.400 0.166 0.000 2.325 185 D HA 0.140 4.781 4.640 0.001 0.000 0.225 185 D C -0.298 176.134 176.300 0.220 0.000 1.096 185 D CA 0.222 54.388 54.000 0.276 0.000 0.844 185 D CB -0.762 40.097 40.800 0.099 0.000 0.925 185 D HN 0.475 nan 8.370 nan 0.000 0.513 186 D N 0.739 121.281 120.400 0.236 0.000 2.277 186 D HA 0.278 4.918 4.640 0.001 0.000 0.249 186 D C -0.401 176.098 176.300 0.332 0.000 1.134 186 D CA -0.271 53.898 54.000 0.283 0.000 0.863 186 D CB 1.009 41.996 40.800 0.313 0.000 1.143 186 D HN 0.114 nan 8.370 nan 0.000 0.458 187 L N 4.111 125.513 121.223 0.300 0.000 2.325 187 L HA 0.292 4.632 4.340 0.001 0.000 0.281 187 L C -0.826 176.213 176.870 0.281 0.000 1.004 187 L CA -1.196 53.810 54.840 0.276 0.000 0.823 187 L CB 1.331 43.481 42.059 0.153 0.000 1.236 187 L HN 0.384 nan 8.230 nan 0.000 0.415 188 Y N 4.336 124.723 120.300 0.146 0.000 2.328 188 Y HA 0.567 5.117 4.550 0.001 0.000 0.337 188 Y C -0.821 175.036 175.900 -0.070 0.000 1.008 188 Y CA -0.678 57.348 58.100 -0.125 0.000 1.129 188 Y CB 1.395 39.559 38.460 -0.494 0.000 1.185 188 Y HN 0.234 nan 8.280 nan 0.000 0.476 189 V N 6.429 126.102 119.914 -0.402 0.000 2.407 189 V HA 0.723 4.844 4.120 0.001 0.000 0.291 189 V C 0.173 176.049 176.094 -0.362 0.000 1.018 189 V CA -0.452 61.721 62.300 -0.213 0.000 0.842 189 V CB 1.248 33.008 31.823 -0.104 0.000 0.996 189 V HN 1.022 nan 8.190 nan 0.000 0.426 190 G N 2.721 111.412 108.800 -0.182 0.000 2.482 190 G HA2 0.796 4.756 3.960 0.001 0.000 0.317 190 G HA3 0.796 4.756 3.960 0.001 0.000 0.317 190 G C -0.615 174.307 174.900 0.037 0.000 1.241 190 G CA -0.320 44.691 45.100 -0.148 0.000 0.967 190 G HN 0.957 nan 8.290 nan 0.000 0.482 191 S N -0.409 115.310 115.700 0.033 0.000 2.579 191 S HA 0.477 4.948 4.470 0.001 0.000 0.272 191 S C -0.876 173.735 174.600 0.019 0.000 1.141 191 S CA -0.829 57.422 58.200 0.086 0.000 0.843 191 S CB 2.410 65.754 63.200 0.240 0.000 1.122 191 S HN 0.341 nan 8.310 nan 0.000 0.468 192 D N 1.110 121.526 120.400 0.028 0.000 2.395 192 D HA 0.298 4.938 4.640 0.001 0.000 0.226 192 D C 0.062 176.372 176.300 0.016 0.000 1.146 192 D CA 0.132 54.138 54.000 0.009 0.000 0.830 192 D CB -0.045 40.762 40.800 0.011 0.000 0.958 192 D HN 0.423 nan 8.370 nan 0.000 0.501 193 L N 0.619 121.866 121.223 0.040 0.000 2.399 193 L HA 0.258 4.598 4.340 0.001 0.000 0.265 193 L C 0.704 177.595 176.870 0.034 0.000 1.089 193 L CA -0.929 53.943 54.840 0.054 0.000 0.802 193 L CB 0.777 42.898 42.059 0.103 0.000 1.180 193 L HN -0.271 nan 8.230 nan 0.000 0.454 194 E N 0.444 120.666 120.200 0.036 0.000 2.349 194 E HA 0.183 4.534 4.350 0.001 0.000 0.262 194 E C 0.987 177.615 176.600 0.046 0.000 1.088 194 E CA -0.311 56.102 56.400 0.023 0.000 0.899 194 E CB 0.653 30.366 29.700 0.022 0.000 1.044 194 E HN 0.362 nan 8.360 nan 0.000 0.420 195 I N 0.710 121.296 120.570 0.026 0.000 2.147 195 I HA -0.341 3.830 4.170 0.001 0.000 0.245 195 I C 1.922 178.099 176.117 0.099 0.000 1.059 195 I CA 2.096 63.423 61.300 0.045 0.000 1.320 195 I CB -0.450 37.568 38.000 0.029 0.000 1.021 195 I HN 0.686 nan 8.210 nan 0.000 0.415 196 G N -0.902 107.941 108.800 0.072 0.000 2.453 196 G HA2 -0.177 3.783 3.960 0.001 0.000 0.215 196 G HA3 -0.177 3.783 3.960 0.001 0.000 0.215 196 G C 1.558 176.500 174.900 0.069 0.000 1.147 196 G CA 0.255 45.395 45.100 0.067 0.000 0.802 196 G HN 0.408 nan 8.290 nan 0.000 0.535 197 Q N -0.482 119.361 119.800 0.072 0.000 2.172 197 Q HA -0.107 4.233 4.340 0.001 0.000 0.200 197 Q C 2.128 178.180 176.000 0.086 0.000 0.964 197 Q CA 1.212 57.053 55.803 0.064 0.000 0.855 197 Q CB -0.163 28.606 28.738 0.052 0.000 0.918 197 Q HN 0.699 nan 8.270 nan 0.000 0.444 198 H N 0.176 119.254 119.070 0.014 0.000 2.321 198 H HA -0.070 4.486 4.556 0.001 0.000 0.300 198 H C 1.947 177.287 175.328 0.021 0.000 1.087 198 H CA 1.817 57.872 56.048 0.012 0.000 1.319 198 H CB 0.258 30.018 29.762 -0.004 0.000 1.379 198 H HN 0.058 nan 8.280 nan 0.000 0.501 199 R N -0.249 120.304 120.500 0.089 0.000 2.083 199 R HA -0.106 4.235 4.340 0.001 0.000 0.237 199 R C 2.419 178.709 176.300 -0.017 0.000 1.137 199 R CA 1.713 57.831 56.100 0.030 0.000 0.951 199 R CB -1.194 29.151 30.300 0.076 0.000 0.851 199 R HN 0.415 nan 8.270 nan 0.000 0.434 200 T N 1.284 115.843 114.554 0.009 0.000 2.759 200 T HA -0.165 4.186 4.350 0.001 0.000 0.269 200 T C 1.816 176.519 174.700 0.006 0.000 1.042 200 T CA 1.805 63.913 62.100 0.012 0.000 1.140 200 T CB -0.098 68.784 68.868 0.022 0.000 0.864 200 T HN 0.078 nan 8.240 nan 0.000 0.455 201 K N 0.911 121.298 120.400 -0.021 0.000 2.103 201 K HA 0.072 4.392 4.320 0.001 0.000 0.204 201 K C 1.976 178.578 176.600 0.004 0.000 1.052 201 K CA 0.813 57.103 56.287 0.006 0.000 0.945 201 K CB -0.514 31.972 32.500 -0.022 0.000 0.722 201 K HN 0.194 nan 8.250 nan 0.000 0.443 202 I N 1.432 121.917 120.570 -0.142 0.000 2.226 202 I HA -0.191 3.980 4.170 0.001 0.000 0.245 202 I C 1.805 177.890 176.117 -0.054 0.000 1.100 202 I CA 1.307 62.519 61.300 -0.146 0.000 1.374 202 I CB -0.932 36.947 38.000 -0.202 0.000 1.057 202 I HN 0.254 nan 8.210 nan 0.000 0.413 203 E N 0.474 120.664 120.200 -0.017 0.000 2.150 203 E HA -0.229 4.121 4.350 0.001 0.000 0.193 203 E C 2.014 178.641 176.600 0.045 0.000 0.985 203 E CA 0.800 57.208 56.400 0.014 0.000 0.814 203 E CB -0.179 29.534 29.700 0.022 0.000 0.752 203 E HN 0.560 nan 8.360 nan 0.000 0.466 204 E N 0.640 120.890 120.200 0.083 0.000 2.072 204 E HA -0.138 4.212 4.350 0.001 0.000 0.191 204 E C 2.207 178.921 176.600 0.191 0.000 0.985 204 E CA 0.412 56.910 56.400 0.163 0.000 0.801 204 E CB -0.029 29.799 29.700 0.215 0.000 0.750 204 E HN 0.157 nan 8.360 nan 0.000 0.452 205 L N 0.741 121.998 121.223 0.056 0.000 2.042 205 L HA -0.210 4.131 4.340 0.001 0.000 0.210 205 L C 2.549 179.347 176.870 -0.120 0.000 1.076 205 L CA 1.599 56.217 54.840 -0.369 0.000 0.749 205 L CB -0.285 41.429 42.059 -0.574 0.000 0.893 205 L HN 0.196 nan 8.230 nan 0.000 0.432 206 R N -1.142 119.336 120.500 -0.037 0.000 2.075 206 R HA -0.156 4.184 4.340 0.001 0.000 0.232 206 R C 2.233 178.559 176.300 0.044 0.000 1.126 206 R CA 0.911 57.015 56.100 0.006 0.000 0.963 206 R CB -0.225 30.080 30.300 0.009 0.000 0.858 206 R HN 0.366 nan 8.270 nan 0.000 0.435 207 Q N 0.006 119.842 119.800 0.061 0.000 2.112 207 Q HA -0.233 4.108 4.340 0.001 0.000 0.206 207 Q C 1.979 178.028 176.000 0.082 0.000 0.987 207 Q CA 1.856 57.697 55.803 0.063 0.000 0.858 207 Q CB -0.467 28.315 28.738 0.073 0.000 0.905 207 Q HN 0.509 nan 8.270 nan 0.000 0.420 208 H N -0.193 118.916 119.070 0.064 0.000 2.321 208 H HA -0.114 4.442 4.556 0.001 0.000 0.300 208 H C 1.773 177.202 175.328 0.169 0.000 1.087 208 H CA 1.392 57.520 56.048 0.134 0.000 1.319 208 H CB -0.112 29.765 29.762 0.192 0.000 1.379 208 H HN 0.087 nan 8.280 nan 0.000 0.501 209 L N 0.018 121.321 121.223 0.134 0.000 1.989 209 L HA -0.138 4.202 4.340 0.001 0.000 0.211 209 L C 2.471 179.383 176.870 0.070 0.000 1.071 209 L CA 1.481 56.385 54.840 0.106 0.000 0.749 209 L CB -1.205 40.901 42.059 0.079 0.000 0.890 209 L HN 0.425 nan 8.230 nan 0.000 0.431 210 L N -0.521 120.722 121.223 0.033 0.000 2.201 210 L HA -0.148 4.193 4.340 0.001 0.000 0.212 210 L C 2.670 179.509 176.870 -0.053 0.000 1.105 210 L CA 1.434 56.281 54.840 0.011 0.000 0.775 210 L CB -0.697 41.368 42.059 0.010 0.000 0.913 210 L HN 0.249 nan 8.230 nan 0.000 0.440 211 R N -0.754 119.664 120.500 -0.137 0.000 2.120 211 R HA -0.216 4.125 4.340 0.001 0.000 0.234 211 R C 1.301 177.321 176.300 -0.466 0.000 1.123 211 R CA 1.690 57.602 56.100 -0.314 0.000 0.975 211 R CB -0.806 29.249 30.300 -0.409 0.000 0.866 211 R HN 0.570 nan 8.270 nan 0.000 0.446 212 W N -0.114 121.102 121.300 -0.141 0.000 3.388 212 W HA 0.267 4.928 4.660 0.001 0.000 0.324 212 W C 1.092 177.579 176.519 -0.053 0.000 1.250 212 W CA 0.423 57.700 57.345 -0.112 0.000 1.809 212 W CB 0.465 29.826 29.460 -0.164 0.000 1.083 212 W HN 0.424 nan 8.180 nan 0.000 0.685 213 G N 0.261 109.120 108.800 0.100 0.000 2.175 213 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 213 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 213 G C -0.084 174.885 174.900 0.116 0.000 0.982 213 G CA -0.358 44.802 45.100 0.099 0.000 0.641 213 G HN 0.127 nan 8.290 nan 0.000 0.527 214 L N 2.555 123.851 121.223 0.122 0.000 2.265 214 L HA 0.537 4.877 4.340 0.001 0.000 0.289 214 L C 1.102 178.030 176.870 0.097 0.000 1.033 214 L CA -0.237 54.678 54.840 0.124 0.000 0.814 214 L CB 1.352 43.489 42.059 0.131 0.000 1.203 214 L HN 0.342 nan 8.230 nan 0.000 0.423 215 T N -0.859 113.752 114.554 0.094 0.000 2.899 215 T HA 0.529 4.879 4.350 0.001 0.000 0.284 215 T C 0.217 174.962 174.700 0.074 0.000 1.004 215 T CA -0.627 61.517 62.100 0.073 0.000 1.043 215 T CB 1.544 70.452 68.868 0.068 0.000 1.013 215 T HN 0.616 nan 8.240 nan 0.000 0.518 216 T N 0.285 114.875 114.554 0.060 0.000 3.038 216 T HA 0.509 4.860 4.350 0.001 0.000 0.344 216 T C -2.510 172.220 174.700 0.049 0.000 1.054 216 T CA -1.279 60.856 62.100 0.059 0.000 1.092 216 T CB 0.765 69.666 68.868 0.055 0.000 1.031 216 T HN 0.608 nan 8.240 nan 0.000 0.482 217 P HA 0.449 nan 4.420 nan 0.000 0.288 217 P C -1.123 176.198 177.300 0.035 0.000 1.291 217 P CA -0.223 62.898 63.100 0.037 0.000 0.766 217 P CB 0.568 32.287 31.700 0.033 0.000 1.242 218 D N -0.665 119.749 120.400 0.023 0.000 2.505 218 D HA 0.260 4.901 4.640 0.001 0.000 0.249 218 D C 0.248 176.543 176.300 -0.008 0.000 1.082 218 D CA -0.624 53.385 54.000 0.014 0.000 0.839 218 D CB 1.458 42.266 40.800 0.014 0.000 1.317 218 D HN 0.365 nan 8.370 nan 0.000 0.497 219 K N -0.135 120.245 120.400 -0.034 0.000 3.547 219 K HA -0.239 4.082 4.320 0.001 0.000 0.309 219 K C 0.048 176.664 176.600 0.026 0.000 1.324 219 K CA 0.985 57.259 56.287 -0.022 0.000 0.988 219 K CB -0.534 31.974 32.500 0.014 0.000 1.261 219 K HN 0.420 nan 8.250 nan 0.000 0.444 220 K N 1.596 122.018 120.400 0.037 0.000 2.266 220 K HA 0.144 4.465 4.320 0.001 0.000 0.274 220 K C -0.803 175.878 176.600 0.135 0.000 1.090 220 K CA -0.280 56.066 56.287 0.099 0.000 0.925 220 K CB 0.317 32.865 32.500 0.081 0.000 1.225 220 K HN 0.096 nan 8.250 nan 0.000 0.458 221 H N 2.723 121.888 119.070 0.159 0.000 3.026 221 H HA -0.044 4.512 4.556 0.001 0.000 0.289 221 H C 0.588 176.091 175.328 0.292 0.000 1.022 221 H CA 0.472 56.661 56.048 0.235 0.000 1.477 221 H CB 1.079 31.088 29.762 0.411 0.000 1.510 221 H HN 0.639 nan 8.280 nan 0.000 0.535 222 Q N 2.137 122.124 119.800 0.313 0.000 2.968 222 Q HA 0.184 4.524 4.340 0.001 0.000 0.245 222 Q C 0.296 176.432 176.000 0.227 0.000 1.136 222 Q CA -0.525 55.425 55.803 0.244 0.000 0.410 222 Q CB 0.496 29.314 28.738 0.132 0.000 5.262 222 Q HN 0.339 nan 8.270 nan 0.000 0.356 223 K N 1.933 122.396 120.400 0.105 0.000 2.758 223 K HA 0.064 4.384 4.320 0.001 0.000 0.250 223 K C -1.002 175.567 176.600 -0.052 0.000 1.268 223 K CA 0.338 56.654 56.287 0.049 0.000 1.228 223 K CB -0.028 32.493 32.500 0.036 0.000 1.715 223 K HN 0.366 nan 8.250 nan 0.000 0.334 224 E N 2.255 122.340 120.200 -0.192 0.000 4.017 224 E HA 0.206 4.556 4.350 0.001 0.000 0.205 224 E C -2.609 173.514 176.600 -0.794 0.000 1.054 224 E CA -1.823 54.389 56.400 -0.314 0.000 1.398 224 E CB 0.876 30.513 29.700 -0.106 0.000 1.164 224 E HN 0.230 nan 8.360 nan 0.000 0.445 225 P HA 0.125 nan 4.420 nan 0.000 0.271 225 P C -2.519 174.553 177.300 -0.380 0.000 1.218 225 P CA -0.941 61.723 63.100 -0.727 0.000 0.780 225 P CB 0.197 31.699 31.700 -0.330 0.000 0.901 226 P HA 0.232 nan 4.420 nan 0.000 0.279 226 P C -0.907 176.164 177.300 -0.381 0.000 1.239 226 P CA -0.173 62.623 63.100 -0.506 0.000 0.789 226 P CB 0.450 31.717 31.700 -0.722 0.000 0.933 227 F N 1.691 121.562 119.950 -0.132 0.000 2.399 227 F HA 0.182 4.710 4.527 0.000 0.000 0.342 227 F C 0.827 176.541 175.800 -0.143 0.000 1.106 227 F CA -0.493 57.367 58.000 -0.234 0.000 1.196 227 F CB 0.478 39.328 39.000 -0.250 0.000 1.163 227 F HN 0.056 nan 8.300 nan 0.000 0.547 228 L N 3.508 124.678 121.223 -0.088 0.000 2.255 228 L HA 0.253 4.593 4.340 0.001 0.000 0.289 228 L C -1.209 175.839 176.870 0.296 0.000 1.046 228 L CA -0.644 54.329 54.840 0.221 0.000 0.816 228 L CB 0.393 42.699 42.059 0.411 0.000 1.197 228 L HN 0.664 nan 8.230 nan 0.000 0.427 229 W N 6.717 128.089 121.300 0.120 0.000 3.326 229 W HA 0.449 5.109 4.660 0.000 0.000 0.333 229 W C -0.279 176.340 176.519 0.167 0.000 1.108 229 W CA -0.747 56.665 57.345 0.112 0.000 1.245 229 W CB 1.085 30.592 29.460 0.078 0.000 1.331 229 W HN 0.368 nan 8.180 nan 0.000 0.464 230 M N 4.980 124.350 119.600 -0.383 0.000 2.818 230 M HA -0.197 4.283 4.480 0.001 0.000 0.194 230 M C 1.112 177.232 176.300 -0.300 0.000 0.586 230 M CA 1.954 56.922 55.300 -0.553 0.000 0.664 230 M CB -2.273 29.641 32.600 -1.143 0.000 2.418 230 M HN 1.580 nan 8.290 nan 0.000 0.517 231 G N -1.574 107.118 108.800 -0.180 0.000 2.157 231 G HA2 -0.291 3.669 3.960 0.001 0.000 0.248 231 G HA3 -0.291 3.669 3.960 0.001 0.000 0.248 231 G C -0.227 174.530 174.900 -0.239 0.000 0.979 231 G CA 0.520 45.487 45.100 -0.221 0.000 0.650 231 G HN 0.571 nan 8.290 nan 0.000 0.529 232 Y N 0.432 120.836 120.300 0.172 0.000 2.699 232 Y HA 0.680 5.230 4.550 0.000 0.000 0.326 232 Y C 0.610 176.675 175.900 0.276 0.000 1.141 232 Y CA -0.812 57.447 58.100 0.264 0.000 1.246 232 Y CB 1.000 39.618 38.460 0.264 0.000 1.426 232 Y HN 0.262 nan 8.280 nan 0.000 0.559 233 E N 1.275 121.774 120.200 0.498 0.000 2.260 233 E HA 0.497 4.847 4.350 0.001 0.000 0.266 233 E C -1.942 174.879 176.600 0.368 0.000 0.887 233 E CA -0.630 55.971 56.400 0.335 0.000 0.777 233 E CB 1.672 31.510 29.700 0.231 0.000 1.205 233 E HN 0.476 nan 8.360 nan 0.000 0.414 234 L N 3.103 124.507 121.223 0.303 0.000 2.282 234 L HA 0.498 4.838 4.340 0.001 0.000 0.288 234 L C -0.287 176.711 176.870 0.214 0.000 1.033 234 L CA -0.858 54.240 54.840 0.430 0.000 0.807 234 L CB 0.361 42.671 42.059 0.418 0.000 1.209 234 L HN 0.539 nan 8.230 nan 0.000 0.423 235 H N 2.158 121.448 119.070 0.367 0.000 2.649 235 H HA 0.361 4.917 4.556 0.001 0.000 0.337 235 H C -1.726 173.798 175.328 0.325 0.000 1.282 235 H CA -1.919 54.275 56.048 0.244 0.000 1.333 235 H CB 0.305 30.145 29.762 0.129 0.000 1.787 235 H HN 0.281 nan 8.280 nan 0.000 0.632 236 P HA -0.105 nan 4.420 nan 0.000 0.218 236 P C 0.147 177.657 177.300 0.350 0.000 1.149 236 P CA 1.522 64.774 63.100 0.254 0.000 0.817 236 P CB 0.443 32.235 31.700 0.153 0.000 0.785 237 D N -1.870 118.750 120.400 0.367 0.000 2.500 237 D HA 0.095 4.735 4.640 0.001 0.000 0.217 237 D C 0.605 177.035 176.300 0.216 0.000 1.159 237 D CA 0.321 54.509 54.000 0.313 0.000 0.828 237 D CB 0.965 41.850 40.800 0.141 0.000 1.039 237 D HN 0.351 nan 8.370 nan 0.000 0.512 238 K N 0.196 120.711 120.400 0.191 0.000 2.556 238 K HA 0.400 4.720 4.320 0.001 0.000 0.274 238 K C -1.341 175.306 176.600 0.078 0.000 0.966 238 K CA -1.071 55.167 56.287 -0.082 0.000 0.865 238 K CB 1.994 34.357 32.500 -0.228 0.000 1.444 238 K HN -0.065 nan 8.250 nan 0.000 0.433 239 W N 0.750 121.963 121.300 -0.144 0.000 2.864 239 W HA 0.716 5.376 4.660 0.001 0.000 0.343 239 W C -1.595 174.997 176.519 0.122 0.000 1.109 239 W CA -0.957 56.430 57.345 0.069 0.000 1.192 239 W CB 1.698 31.128 29.460 -0.051 0.000 1.426 239 W HN 0.683 nan 8.180 nan 0.000 0.529 240 T N 0.474 115.299 114.554 0.452 0.000 2.816 240 T HA 0.476 4.827 4.350 0.001 0.000 0.299 240 T C -1.404 173.615 174.700 0.532 0.000 1.230 240 T CA -0.343 61.904 62.100 0.245 0.000 1.007 240 T CB 1.955 70.879 68.868 0.092 0.000 1.289 240 T HN 0.347 nan 8.240 nan 0.000 0.508 241 V N 3.324 123.462 119.914 0.373 0.000 2.607 241 V HA 0.356 4.477 4.120 0.001 0.000 0.289 241 V C 0.534 176.789 176.094 0.268 0.000 1.053 241 V CA -0.502 62.004 62.300 0.343 0.000 0.996 241 V CB 1.499 33.469 31.823 0.244 0.000 0.995 241 V HN 0.878 nan 8.190 nan 0.000 0.476 242 Q N 5.319 125.258 119.800 0.232 0.000 2.432 242 Q HA 0.175 4.515 4.340 0.001 0.000 0.264 242 Q C -2.128 173.987 176.000 0.192 0.000 1.035 242 Q CA -1.283 54.633 55.803 0.187 0.000 0.908 242 Q CB -0.014 28.806 28.738 0.136 0.000 1.280 242 Q HN 0.514 nan 8.270 nan 0.000 0.455 243 P HA -0.048 nan 4.420 nan 0.000 0.265 243 P C -0.760 176.627 177.300 0.146 0.000 1.187 243 P CA 0.849 64.036 63.100 0.145 0.000 0.766 243 P CB 0.478 32.238 31.700 0.101 0.000 0.820 244 I N 2.405 123.064 120.570 0.148 0.000 2.404 244 I HA 0.281 4.451 4.170 0.001 0.000 0.293 244 I C -0.183 175.969 176.117 0.059 0.000 0.992 244 I CA -1.010 60.366 61.300 0.128 0.000 1.149 244 I CB 1.998 40.095 38.000 0.162 0.000 1.315 244 I HN 0.015 nan 8.210 nan 0.000 0.446 245 V N 7.076 127.019 119.914 0.048 0.000 2.409 245 V HA 0.337 4.457 4.120 0.001 0.000 0.290 245 V C -0.291 175.824 176.094 0.034 0.000 1.017 245 V CA -0.666 61.652 62.300 0.030 0.000 0.841 245 V CB 1.303 33.141 31.823 0.025 0.000 1.003 245 V HN 0.392 nan 8.190 nan 0.000 0.426 246 L N 6.795 128.039 121.223 0.034 0.000 2.371 246 L HA 0.547 4.888 4.340 0.001 0.000 0.272 246 L C -1.865 175.055 176.870 0.084 0.000 1.124 246 L CA -1.279 53.596 54.840 0.058 0.000 0.816 246 L CB -0.511 41.577 42.059 0.049 0.000 1.129 246 L HN 0.374 nan 8.230 nan 0.000 0.448 247 P HA 0.060 nan 4.420 nan 0.000 0.272 247 P C -0.207 177.186 177.300 0.153 0.000 1.243 247 P CA -0.075 63.093 63.100 0.114 0.000 0.803 247 P CB 0.446 32.233 31.700 0.144 0.000 0.974 248 E N -1.074 119.146 120.200 0.033 0.000 2.789 248 E HA 0.060 4.410 4.350 0.001 0.000 0.217 248 E C -0.404 176.017 176.600 -0.299 0.000 0.970 248 E CA -0.178 56.214 56.400 -0.012 0.000 1.201 248 E CB 0.343 30.037 29.700 -0.010 0.000 1.069 248 E HN 0.418 nan 8.360 nan 0.000 0.499 249 K N 1.320 121.425 120.400 -0.491 0.000 2.559 249 K HA -0.069 4.251 4.320 0.001 0.000 0.279 249 K C 0.181 176.034 176.600 -1.246 0.000 0.967 249 K CA 0.487 56.319 56.287 -0.758 0.000 1.000 249 K CB 0.499 32.526 32.500 -0.787 0.000 0.890 249 K HN -0.019 nan 8.250 nan 0.000 0.501 250 D N -0.027 119.928 120.400 -0.741 0.000 2.379 250 D HA -0.043 4.598 4.640 0.001 0.000 0.218 250 D C 0.264 176.341 176.300 -0.372 0.000 1.006 250 D CA 0.731 54.400 54.000 -0.553 0.000 0.893 250 D CB 0.370 41.026 40.800 -0.241 0.000 1.019 250 D HN 0.321 nan 8.370 nan 0.000 0.503 251 S N 0.636 116.141 115.700 -0.325 0.000 2.410 251 S HA 0.197 4.668 4.470 0.001 0.000 0.304 251 S C -0.678 173.819 174.600 -0.172 0.000 1.095 251 S CA -0.677 57.437 58.200 -0.143 0.000 1.089 251 S CB 0.170 63.317 63.200 -0.088 0.000 0.968 251 S HN 0.054 nan 8.310 nan 0.000 0.480 252 W N 3.767 125.062 121.300 -0.009 0.000 2.417 252 W HA 0.367 5.027 4.660 0.001 0.000 0.317 252 W C 0.709 177.223 176.519 -0.009 0.000 1.121 252 W CA -0.654 56.685 57.345 -0.009 0.000 1.208 252 W CB 1.633 31.088 29.460 -0.009 0.000 1.253 252 W HN 0.694 nan 8.180 nan 0.000 0.533 253 T N -1.281 113.404 114.554 0.220 0.000 2.942 253 T HA 0.343 4.693 4.350 0.001 0.000 0.289 253 T C 0.917 175.688 174.700 0.118 0.000 1.044 253 T CA -0.727 61.448 62.100 0.125 0.000 1.023 253 T CB 1.709 70.617 68.868 0.067 0.000 1.123 253 T HN 0.112 nan 8.240 nan 0.000 0.512 254 V N 1.941 121.897 119.914 0.071 0.000 2.226 254 V HA -0.294 3.826 4.120 0.001 0.000 0.254 254 V C 2.953 179.079 176.094 0.054 0.000 1.065 254 V CA 2.674 65.004 62.300 0.050 0.000 1.039 254 V CB -1.040 30.801 31.823 0.031 0.000 0.653 254 V HN 1.068 nan 8.190 nan 0.000 0.450 255 N N -0.327 118.402 118.700 0.048 0.000 2.137 255 N HA -0.225 4.515 4.740 0.001 0.000 0.190 255 N C 1.518 177.068 175.510 0.067 0.000 1.017 255 N CA 2.013 55.088 53.050 0.043 0.000 0.859 255 N CB -0.226 38.278 38.487 0.028 0.000 1.002 255 N HN 0.542 nan 8.380 nan 0.000 0.428 256 D N 0.806 121.270 120.400 0.107 0.000 2.097 256 D HA -0.085 4.556 4.640 0.001 0.000 0.197 256 D C 2.108 178.533 176.300 0.207 0.000 0.984 256 D CA 0.454 54.563 54.000 0.183 0.000 0.826 256 D CB -0.152 40.814 40.800 0.276 0.000 0.973 256 D HN 0.286 nan 8.370 nan 0.000 0.460 257 I N 0.803 121.467 120.570 0.157 0.000 2.113 257 I HA -0.240 3.930 4.170 0.001 0.000 0.238 257 I C 2.603 178.734 176.117 0.024 0.000 1.070 257 I CA 0.695 62.020 61.300 0.042 0.000 1.332 257 I CB -1.224 36.775 38.000 -0.002 0.000 1.044 257 I HN 0.099 nan 8.210 nan 0.000 0.402 258 C N 1.269 120.587 119.300 0.030 0.000 2.403 258 C HA -0.182 4.278 4.460 0.001 0.000 0.282 258 C C 2.543 177.547 174.990 0.024 0.000 1.297 258 C CA 1.407 60.437 59.018 0.020 0.000 1.785 258 C CB -1.173 26.578 27.740 0.019 0.000 1.963 258 C HN 0.530 nan 8.230 nan 0.000 0.507 259 K N -0.211 120.211 120.400 0.037 0.000 2.404 259 K HA 0.117 4.437 4.320 0.001 0.000 0.194 259 K C 1.769 178.397 176.600 0.046 0.000 1.023 259 K CA 0.333 56.641 56.287 0.035 0.000 1.094 259 K CB -0.192 32.327 32.500 0.033 0.000 0.841 259 K HN 0.349 nan 8.250 nan 0.000 0.523 260 L N 1.193 122.444 121.223 0.046 0.000 2.127 260 L HA -0.010 4.331 4.340 0.001 0.000 0.203 260 L C 1.942 178.817 176.870 0.009 0.000 1.080 260 L CA 0.856 55.715 54.840 0.030 0.000 0.768 260 L CB -0.122 41.928 42.059 -0.014 0.000 0.924 260 L HN 0.089 nan 8.230 nan 0.000 0.444 261 V N 0.541 120.455 119.914 0.000 0.000 2.261 261 V HA -0.200 3.920 4.120 0.001 0.000 0.246 261 V C 2.799 178.919 176.094 0.043 0.000 1.047 261 V CA 1.787 64.092 62.300 0.008 0.000 1.015 261 V CB -1.635 30.190 31.823 0.002 0.000 0.642 261 V HN 0.584 nan 8.190 nan 0.000 0.446 262 G N 0.451 109.279 108.800 0.046 0.000 2.631 262 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 262 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 262 G C 1.602 176.575 174.900 0.123 0.000 1.214 262 G CA 1.423 46.563 45.100 0.067 0.000 0.785 262 G HN 0.531 nan 8.290 nan 0.000 0.596 263 K N -0.470 119.993 120.400 0.105 0.000 2.148 263 K HA 0.072 4.392 4.320 0.001 0.000 0.204 263 K C 2.392 179.110 176.600 0.197 0.000 1.050 263 K CA 0.409 56.800 56.287 0.173 0.000 0.942 263 K CB -0.197 32.366 32.500 0.104 0.000 0.724 263 K HN 0.143 nan 8.250 nan 0.000 0.446 264 L N 1.998 123.284 121.223 0.105 0.000 2.005 264 L HA -0.152 4.188 4.340 0.001 0.000 0.207 264 L C 1.804 178.728 176.870 0.090 0.000 1.072 264 L CA 1.641 56.517 54.840 0.061 0.000 0.744 264 L CB -1.050 41.019 42.059 0.016 0.000 0.895 264 L HN 0.209 nan 8.230 nan 0.000 0.433 265 N N -0.865 117.901 118.700 0.110 0.000 2.007 265 N HA -0.304 4.436 4.740 0.001 0.000 0.197 265 N C 1.735 177.345 175.510 0.168 0.000 1.050 265 N CA 1.743 54.866 53.050 0.121 0.000 0.856 265 N CB -0.783 37.780 38.487 0.125 0.000 1.050 265 N HN 0.537 nan 8.380 nan 0.000 0.423 266 W N 2.085 123.414 121.300 0.049 0.000 2.274 266 W HA -0.328 4.333 4.660 0.001 0.000 0.314 266 W C 1.961 178.547 176.519 0.112 0.000 1.254 266 W CA 2.302 59.685 57.345 0.063 0.000 1.265 266 W CB -0.306 29.170 29.460 0.027 0.000 1.141 266 W HN 0.100 nan 8.180 nan 0.000 0.505 267 A N 0.460 123.315 122.820 0.058 0.000 1.969 267 A HA -0.212 4.109 4.320 0.001 0.000 0.218 267 A C 1.997 179.625 177.584 0.073 0.000 1.169 267 A CA 2.306 54.364 52.037 0.035 0.000 0.635 267 A CB -1.274 17.755 19.000 0.048 0.000 0.810 267 A HN 0.424 nan 8.150 nan 0.000 0.445 268 S N 0.402 116.120 115.700 0.030 0.000 2.555 268 S HA -0.177 4.293 4.470 0.001 0.000 0.230 268 S C 1.771 176.351 174.600 -0.033 0.000 0.978 268 S CA 0.893 59.106 58.200 0.022 0.000 0.934 268 S CB -0.597 62.607 63.200 0.007 0.000 0.766 268 S HN 0.825 nan 8.310 nan 0.000 0.533 269 Q N 0.404 120.172 119.800 -0.054 0.000 2.364 269 Q HA 0.166 4.506 4.340 0.001 0.000 0.207 269 Q C 1.602 177.630 176.000 0.047 0.000 0.970 269 Q CA 1.276 57.070 55.803 -0.016 0.000 0.888 269 Q CB -0.260 28.473 28.738 -0.008 0.000 0.951 269 Q HN 0.714 nan 8.270 nan 0.000 0.469 270 I N -1.633 118.927 120.570 -0.017 0.000 4.661 270 I HA 0.157 4.328 4.170 0.001 0.000 0.372 270 I C -0.891 175.051 176.117 -0.292 0.000 1.209 270 I CA -0.483 60.736 61.300 -0.135 0.000 1.313 270 I CB 1.126 39.005 38.000 -0.200 0.000 1.949 270 I HN -0.012 nan 8.210 nan 0.000 0.651 271 Y N 4.843 125.091 120.300 -0.088 0.000 2.518 271 Y HA 0.391 4.941 4.550 0.000 0.000 0.344 271 Y C -2.119 173.733 175.900 -0.081 0.000 0.982 271 Y CA -2.633 55.420 58.100 -0.079 0.000 1.234 271 Y CB 0.305 38.731 38.460 -0.057 0.000 1.114 271 Y HN 0.039 nan 8.280 nan 0.000 0.515 272 P HA 0.139 nan 4.420 nan 0.000 0.268 272 P C 0.826 178.135 177.300 0.016 0.000 1.205 272 P CA 0.863 63.955 63.100 -0.014 0.000 0.771 272 P CB 1.474 33.148 31.700 -0.043 0.000 0.858 273 G N 2.498 111.297 108.800 -0.001 0.000 2.238 273 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 273 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 273 G C 0.293 175.191 174.900 -0.003 0.000 0.996 273 G CA -0.450 44.650 45.100 -0.000 0.000 0.632 273 G HN 0.492 nan 8.290 nan 0.000 0.503 274 I N 1.890 122.463 120.570 0.004 0.000 2.775 274 I HA 0.168 4.339 4.170 0.001 0.000 0.290 274 I C 0.563 176.675 176.117 -0.008 0.000 1.203 274 I CA 1.103 62.400 61.300 -0.005 0.000 1.433 274 I CB 0.390 38.392 38.000 0.004 0.000 1.354 274 I HN 0.228 nan 8.210 nan 0.000 0.579 275 K N 5.340 125.727 120.400 -0.022 0.000 2.426 275 K HA 0.563 4.883 4.320 0.001 0.000 0.251 275 K C -0.210 176.368 176.600 -0.036 0.000 0.941 275 K CA -0.650 55.622 56.287 -0.026 0.000 0.808 275 K CB 2.825 35.302 32.500 -0.038 0.000 1.265 275 K HN 0.436 nan 8.250 nan 0.000 0.432 276 V N -1.556 118.337 119.914 -0.035 0.000 3.355 276 V HA 0.220 4.340 4.120 0.001 0.000 0.330 276 V C 1.219 177.283 176.094 -0.050 0.000 1.479 276 V CA -0.289 61.984 62.300 -0.045 0.000 1.150 276 V CB 0.528 32.333 31.823 -0.030 0.000 1.044 276 V HN 0.677 nan 8.190 nan 0.000 0.501 277 R N 1.599 122.068 120.500 -0.051 0.000 2.088 277 R HA -0.076 4.265 4.340 0.001 0.000 0.232 277 R C 2.207 178.473 176.300 -0.057 0.000 1.136 277 R CA 2.559 58.627 56.100 -0.052 0.000 0.926 277 R CB -0.694 29.574 30.300 -0.054 0.000 0.837 277 R HN 0.566 nan 8.270 nan 0.000 0.429 278 Q N 0.367 120.129 119.800 -0.064 0.000 2.061 278 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 278 Q C 2.344 178.297 176.000 -0.079 0.000 0.984 278 Q CA 1.863 57.625 55.803 -0.069 0.000 0.846 278 Q CB -0.495 28.198 28.738 -0.074 0.000 0.902 278 Q HN 0.402 nan 8.270 nan 0.000 0.421 279 L N 0.207 121.373 121.223 -0.096 0.000 1.990 279 L HA -0.221 4.119 4.340 0.001 0.000 0.213 279 L C 2.484 179.305 176.870 -0.081 0.000 1.072 279 L CA 1.469 56.240 54.840 -0.115 0.000 0.755 279 L CB -0.682 41.298 42.059 -0.133 0.000 0.889 279 L HN 0.095 nan 8.230 nan 0.000 0.432 280 S N -0.748 114.915 115.700 -0.062 0.000 2.419 280 S HA -0.220 4.250 4.470 0.001 0.000 0.235 280 S C 1.974 176.550 174.600 -0.039 0.000 1.019 280 S CA 1.319 59.493 58.200 -0.043 0.000 0.982 280 S CB -0.176 63.003 63.200 -0.035 0.000 0.789 280 S HN 0.286 nan 8.310 nan 0.000 0.490 281 K N 0.607 120.981 120.400 -0.044 0.000 2.097 281 K HA 0.011 4.331 4.320 0.001 0.000 0.205 281 K C 1.568 178.149 176.600 -0.033 0.000 1.050 281 K CA 0.639 56.904 56.287 -0.037 0.000 0.938 281 K CB -0.164 32.312 32.500 -0.039 0.000 0.718 281 K HN 0.132 nan 8.250 nan 0.000 0.442 282 L N 0.819 122.018 121.223 -0.041 0.000 2.270 282 L HA -0.172 4.168 4.340 0.001 0.000 0.217 282 L C 1.547 178.405 176.870 -0.020 0.000 1.107 282 L CA 1.424 56.244 54.840 -0.034 0.000 0.772 282 L CB -0.430 41.598 42.059 -0.051 0.000 0.902 282 L HN 0.204 nan 8.230 nan 0.000 0.439 283 L N -0.976 120.235 121.223 -0.020 0.000 2.978 283 L HA 0.139 4.479 4.340 0.001 0.000 0.239 283 L C 1.661 178.527 176.870 -0.007 0.000 1.293 283 L CA -0.149 54.685 54.840 -0.010 0.000 1.085 283 L CB -0.413 41.640 42.059 -0.011 0.000 1.432 283 L HN 0.067 nan 8.230 nan 0.000 0.512 284 R N -0.131 120.365 120.500 -0.007 0.000 2.013 284 R HA 0.175 4.516 4.340 0.001 0.000 0.201 284 R C 1.642 177.941 176.300 -0.001 0.000 1.312 284 R CA 1.102 57.199 56.100 -0.006 0.000 1.076 284 R CB -1.101 29.194 30.300 -0.008 0.000 0.817 284 R HN 0.334 nan 8.270 nan 0.000 0.494 285 G N 1.501 110.301 108.800 -0.000 0.000 3.088 285 G HA2 -0.087 3.873 3.960 0.001 0.000 0.212 285 G HA3 -0.087 3.873 3.960 0.001 0.000 0.212 285 G C 0.065 174.968 174.900 0.004 0.000 1.173 285 G CA 0.355 45.456 45.100 0.002 0.000 0.779 285 G HN 0.460 nan 8.290 nan 0.000 0.540 286 T N -0.657 113.900 114.554 0.005 0.000 2.833 286 T HA 0.146 4.496 4.350 0.001 0.000 0.254 286 T C 1.152 175.857 174.700 0.008 0.000 0.972 286 T CA -0.127 61.977 62.100 0.007 0.000 1.246 286 T CB 0.475 69.349 68.868 0.010 0.000 0.949 286 T HN 0.264 nan 8.240 nan 0.000 0.567 287 K N 1.716 122.121 120.400 0.007 0.000 2.515 287 K HA 0.155 4.475 4.320 0.001 0.000 0.196 287 K C 0.934 177.538 176.600 0.007 0.000 1.038 287 K CA 0.534 56.825 56.287 0.007 0.000 0.967 287 K CB 0.067 32.571 32.500 0.006 0.000 0.780 287 K HN 0.789 nan 8.250 nan 0.000 0.483 288 A N 0.688 123.513 122.820 0.008 0.000 2.386 288 A HA 0.299 4.619 4.320 0.001 0.000 0.311 288 A C 0.250 177.841 177.584 0.011 0.000 1.068 288 A CA -0.630 51.412 52.037 0.008 0.000 0.743 288 A CB 1.225 20.229 19.000 0.007 0.000 1.258 288 A HN 0.096 nan 8.150 nan 0.000 0.429 289 L N 2.332 123.561 121.223 0.009 0.000 2.362 289 L HA -0.034 4.306 4.340 0.001 0.000 0.219 289 L C 2.281 179.161 176.870 0.016 0.000 1.134 289 L CA 2.976 57.824 54.840 0.012 0.000 0.807 289 L CB -0.486 41.578 42.059 0.008 0.000 0.927 289 L HN 0.898 nan 8.230 nan 0.000 0.447 290 T N -4.066 110.496 114.554 0.012 0.000 3.009 290 T HA 0.011 4.361 4.350 0.001 0.000 0.258 290 T C 0.775 175.486 174.700 0.019 0.000 1.063 290 T CA -0.288 61.819 62.100 0.012 0.000 1.139 290 T CB -0.574 68.296 68.868 0.004 0.000 0.890 290 T HN 0.360 nan 8.240 nan 0.000 0.471 291 E N 2.636 122.847 120.200 0.019 0.000 2.820 291 E HA 0.180 4.530 4.350 0.001 0.000 0.251 291 E C 0.676 177.297 176.600 0.035 0.000 0.944 291 E CA -0.223 56.190 56.400 0.022 0.000 0.955 291 E CB 0.520 30.232 29.700 0.019 0.000 0.904 291 E HN 0.524 nan 8.360 nan 0.000 0.513 292 V N 2.342 122.278 119.914 0.037 0.000 3.596 292 V HA 0.575 4.695 4.120 0.001 0.000 0.288 292 V C 0.255 176.384 176.094 0.058 0.000 1.021 292 V CA -0.655 61.679 62.300 0.057 0.000 1.020 292 V CB 1.280 33.130 31.823 0.046 0.000 1.243 292 V HN 0.671 nan 8.190 nan 0.000 0.433 293 I N 0.346 120.965 120.570 0.081 0.000 2.591 293 I HA 0.350 4.520 4.170 0.001 0.000 0.297 293 I C -3.103 173.068 176.117 0.090 0.000 1.821 293 I CA -1.064 60.275 61.300 0.065 0.000 0.984 293 I CB 2.288 40.314 38.000 0.043 0.000 1.548 293 I HN 0.814 nan 8.210 nan 0.000 0.542 294 P HA 0.226 nan 4.420 nan 0.000 0.271 294 P C -0.630 176.697 177.300 0.045 0.000 1.220 294 P CA -0.472 62.674 63.100 0.078 0.000 0.768 294 P CB 0.541 32.273 31.700 0.053 0.000 0.848 295 L N 4.003 125.253 121.223 0.045 0.000 2.530 295 L HA 0.065 4.406 4.340 0.001 0.000 0.273 295 L C 1.503 178.354 176.870 -0.031 0.000 1.141 295 L CA 0.726 55.537 54.840 -0.047 0.000 0.905 295 L CB -1.107 40.868 42.059 -0.141 0.000 1.202 295 L HN 0.502 nan 8.230 nan 0.000 0.473 296 T N -0.455 114.076 114.554 -0.038 0.000 2.934 296 T HA -0.076 4.274 4.350 0.001 0.000 0.321 296 T C 1.217 175.898 174.700 -0.031 0.000 1.080 296 T CA -0.259 61.824 62.100 -0.028 0.000 1.132 296 T CB 0.351 69.199 68.868 -0.033 0.000 1.039 296 T HN 0.699 nan 8.240 nan 0.000 0.543 297 E N 1.282 121.470 120.200 -0.019 0.000 2.253 297 E HA -0.229 4.121 4.350 0.001 0.000 0.202 297 E C 2.054 178.636 176.600 -0.030 0.000 1.014 297 E CA 1.688 58.077 56.400 -0.018 0.000 0.823 297 E CB 0.062 29.756 29.700 -0.011 0.000 0.736 297 E HN 0.740 nan 8.360 nan 0.000 0.478 298 E N 0.271 120.450 120.200 -0.036 0.000 2.051 298 E HA -0.096 4.254 4.350 0.001 0.000 0.189 298 E C 2.064 178.627 176.600 -0.061 0.000 0.979 298 E CA 0.987 57.361 56.400 -0.044 0.000 0.803 298 E CB -0.430 29.245 29.700 -0.042 0.000 0.761 298 E HN 0.239 nan 8.360 nan 0.000 0.451 299 A N 1.800 124.576 122.820 -0.074 0.000 1.840 299 A HA -0.183 4.137 4.320 0.001 0.000 0.214 299 A C 2.159 179.661 177.584 -0.135 0.000 1.198 299 A CA 1.562 53.533 52.037 -0.110 0.000 0.608 299 A CB -0.729 18.197 19.000 -0.124 0.000 0.839 299 A HN 0.250 nan 8.150 nan 0.000 0.443 300 E N -0.727 119.398 120.200 -0.125 0.000 2.233 300 E HA -0.198 4.152 4.350 0.001 0.000 0.199 300 E C 1.865 178.414 176.600 -0.086 0.000 1.004 300 E CA 0.834 57.161 56.400 -0.122 0.000 0.819 300 E CB -0.095 29.576 29.700 -0.048 0.000 0.738 300 E HN 0.430 nan 8.360 nan 0.000 0.478 301 L N 1.015 122.198 121.223 -0.067 0.000 1.988 301 L HA -0.182 4.159 4.340 0.001 0.000 0.207 301 L C 2.338 179.170 176.870 -0.063 0.000 1.071 301 L CA 1.947 56.756 54.840 -0.051 0.000 0.744 301 L CB -1.048 40.986 42.059 -0.042 0.000 0.893 301 L HN 0.245 nan 8.230 nan 0.000 0.433 302 E N -0.382 119.771 120.200 -0.077 0.000 2.058 302 E HA -0.284 4.067 4.350 0.001 0.000 0.194 302 E C 2.251 178.796 176.600 -0.091 0.000 0.997 302 E CA 1.388 57.741 56.400 -0.079 0.000 0.801 302 E CB -0.119 29.530 29.700 -0.085 0.000 0.746 302 E HN 0.286 nan 8.360 nan 0.000 0.450 303 L N 1.073 122.218 121.223 -0.130 0.000 2.081 303 L HA -0.158 4.183 4.340 0.001 0.000 0.212 303 L C 2.175 178.990 176.870 -0.091 0.000 1.080 303 L CA 2.333 57.083 54.840 -0.150 0.000 0.754 303 L CB -0.794 41.106 42.059 -0.265 0.000 0.893 303 L HN 0.185 nan 8.230 nan 0.000 0.433 304 A N -1.201 121.578 122.820 -0.068 0.000 2.119 304 A HA -0.059 4.262 4.320 0.001 0.000 0.216 304 A C 2.004 179.567 177.584 -0.034 0.000 1.152 304 A CA 1.042 53.059 52.037 -0.035 0.000 0.708 304 A CB -0.368 18.620 19.000 -0.020 0.000 0.805 304 A HN 0.588 nan 8.150 nan 0.000 0.460 305 E N 0.825 120.999 120.200 -0.044 0.000 2.033 305 E HA -0.149 4.202 4.350 0.001 0.000 0.189 305 E C 1.539 178.115 176.600 -0.041 0.000 0.979 305 E CA 1.418 57.795 56.400 -0.037 0.000 0.802 305 E CB -0.711 28.965 29.700 -0.040 0.000 0.763 305 E HN 0.768 nan 8.360 nan 0.000 0.449 306 N N 1.305 119.973 118.700 -0.052 0.000 2.069 306 N HA -0.163 4.578 4.740 0.001 0.000 0.191 306 N C 1.927 177.393 175.510 -0.074 0.000 1.031 306 N CA 1.168 54.181 53.050 -0.063 0.000 0.852 306 N CB -0.251 38.195 38.487 -0.069 0.000 1.018 306 N HN 0.043 nan 8.380 nan 0.000 0.423 307 R N 0.966 121.430 120.500 -0.060 0.000 2.226 307 R HA -0.163 4.178 4.340 0.001 0.000 0.246 307 R C 0.978 177.251 176.300 -0.045 0.000 1.161 307 R CA 1.180 57.250 56.100 -0.049 0.000 0.997 307 R CB 0.091 30.379 30.300 -0.020 0.000 0.870 307 R HN 0.280 nan 8.270 nan 0.000 0.465 308 E N 0.087 120.265 120.200 -0.038 0.000 2.190 308 E HA -0.094 4.256 4.350 0.001 0.000 0.191 308 E C 1.690 178.275 176.600 -0.025 0.000 0.978 308 E CA 0.443 56.828 56.400 -0.025 0.000 0.839 308 E CB -0.097 29.594 29.700 -0.015 0.000 0.787 308 E HN 0.286 nan 8.360 nan 0.000 0.473 309 I N 0.849 121.397 120.570 -0.036 0.000 2.546 309 I HA -0.121 4.049 4.170 0.001 0.000 0.255 309 I C 1.891 177.993 176.117 -0.024 0.000 1.163 309 I CA 0.816 62.112 61.300 -0.006 0.000 1.457 309 I CB -0.117 37.888 38.000 0.008 0.000 1.092 309 I HN -0.018 nan 8.210 nan 0.000 0.434 310 L N -0.090 121.025 121.223 -0.180 0.000 2.362 310 L HA -0.140 4.201 4.340 0.001 0.000 0.219 310 L C 2.321 179.136 176.870 -0.092 0.000 1.134 310 L CA 0.870 55.478 54.840 -0.386 0.000 0.807 310 L CB -0.600 41.196 42.059 -0.439 0.000 0.927 310 L HN 0.178 nan 8.230 nan 0.000 0.447 311 K N 0.126 120.512 120.400 -0.025 0.000 2.097 311 K HA -0.096 4.224 4.320 0.001 0.000 0.205 311 K C 0.617 177.255 176.600 0.062 0.000 1.050 311 K CA 0.636 56.934 56.287 0.019 0.000 0.938 311 K CB 0.006 32.511 32.500 0.009 0.000 0.718 311 K HN 0.180 nan 8.250 nan 0.000 0.442 312 E N 1.470 121.720 120.200 0.084 0.000 2.383 312 E HA 0.047 4.397 4.350 0.001 0.000 0.264 312 E C -2.418 174.261 176.600 0.132 0.000 1.050 312 E CA -1.787 54.666 56.400 0.088 0.000 0.896 312 E CB 0.546 30.289 29.700 0.071 0.000 0.982 312 E HN 0.023 nan 8.360 nan 0.000 0.424 313 P HA 0.153 nan 4.420 nan 0.000 0.279 313 P C -1.253 176.038 177.300 -0.014 0.000 1.239 313 P CA -0.296 62.832 63.100 0.047 0.000 0.789 313 P CB 1.108 32.822 31.700 0.023 0.000 0.933 314 V N 4.169 124.028 119.914 -0.093 0.000 2.891 314 V HA 0.458 4.579 4.120 0.001 0.000 0.304 314 V C -1.191 174.741 176.094 -0.271 0.000 1.171 314 V CA -0.508 61.655 62.300 -0.230 0.000 0.943 314 V CB 1.971 33.536 31.823 -0.430 0.000 1.037 314 V HN 0.902 nan 8.190 nan 0.000 0.427 315 H N 3.592 122.409 119.070 -0.423 0.000 2.834 315 H HA 0.845 5.401 4.556 0.000 0.000 0.369 315 H C -0.214 174.641 175.328 -0.787 0.000 1.174 315 H CA -0.407 55.286 56.048 -0.593 0.000 1.165 315 H CB 2.178 31.665 29.762 -0.458 0.000 1.820 315 H HN 0.878 nan 8.280 nan 0.000 0.558 316 G N -0.073 107.905 108.800 -1.370 0.000 2.552 316 G HA2 0.527 4.488 3.960 0.001 0.000 0.324 316 G HA3 0.527 4.488 3.960 0.001 0.000 0.324 316 G C -0.116 174.309 174.900 -0.792 0.000 1.217 316 G CA -0.202 44.146 45.100 -1.253 0.000 0.989 316 G HN 0.729 nan 8.290 nan 0.000 0.490 317 V N -2.497 117.280 119.914 -0.228 0.000 3.229 317 V HA 0.759 4.879 4.120 0.001 0.000 0.310 317 V C -0.550 175.606 176.094 0.103 0.000 1.206 317 V CA -1.424 60.821 62.300 -0.092 0.000 1.051 317 V CB 0.947 32.784 31.823 0.024 0.000 1.183 317 V HN 0.655 nan 8.190 nan 0.000 0.466 318 Y N -0.778 119.733 120.300 0.352 0.000 2.518 318 Y HA 0.590 5.141 4.550 0.001 0.000 0.332 318 Y C -0.530 175.551 175.900 0.302 0.000 1.276 318 Y CA -0.505 57.789 58.100 0.325 0.000 1.418 318 Y CB 1.062 39.657 38.460 0.225 0.000 1.527 318 Y HN 0.730 nan 8.280 nan 0.000 0.549 319 Y N 1.470 121.983 120.300 0.355 0.000 2.331 319 Y HA 0.274 4.824 4.550 0.000 0.000 0.338 319 Y C -0.919 175.069 175.900 0.147 0.000 0.976 319 Y CA -1.489 56.744 58.100 0.221 0.000 1.137 319 Y CB 0.835 39.493 38.460 0.329 0.000 1.172 319 Y HN 0.475 nan 8.280 nan 0.000 0.478 320 D N 8.541 128.680 120.400 -0.434 0.000 2.359 320 D HA 0.291 4.931 4.640 0.001 0.000 0.230 320 D C -2.179 173.608 176.300 -0.855 0.000 1.118 320 D CA -2.512 51.213 54.000 -0.459 0.000 0.844 320 D CB 2.050 42.727 40.800 -0.204 0.000 1.059 320 D HN 0.369 nan 8.370 nan 0.000 0.493 321 P HA -0.007 nan 4.420 nan 0.000 0.228 321 P C 0.794 177.954 177.300 -0.233 0.000 1.151 321 P CA 0.591 63.377 63.100 -0.523 0.000 0.770 321 P CB 0.477 32.096 31.700 -0.134 0.000 0.786 322 S N -1.828 113.748 115.700 -0.207 0.000 2.517 322 S HA 0.119 4.590 4.470 0.001 0.000 0.214 322 S C 0.832 175.373 174.600 -0.099 0.000 0.991 322 S CA 0.336 58.471 58.200 -0.108 0.000 0.906 322 S CB 0.000 63.154 63.200 -0.077 0.000 0.789 322 S HN 0.056 nan 8.310 nan 0.000 0.513 323 K N 1.958 122.275 120.400 -0.139 0.000 2.109 323 K HA 0.391 4.711 4.320 0.001 0.000 0.243 323 K C -0.206 176.334 176.600 -0.100 0.000 1.006 323 K CA -0.594 55.632 56.287 -0.102 0.000 0.917 323 K CB 0.262 32.704 32.500 -0.096 0.000 1.081 323 K HN -0.078 nan 8.250 nan 0.000 0.468 324 D N 0.315 120.664 120.400 -0.085 0.000 2.348 324 D HA 0.240 4.880 4.640 0.001 0.000 0.249 324 D C -0.274 175.930 176.300 -0.161 0.000 1.110 324 D CA -0.287 53.654 54.000 -0.099 0.000 0.967 324 D CB 0.801 41.544 40.800 -0.096 0.000 1.139 324 D HN 0.170 nan 8.370 nan 0.000 0.466 325 L N 1.946 123.042 121.223 -0.211 0.000 2.289 325 L HA 0.435 4.776 4.340 0.001 0.000 0.285 325 L C -0.143 176.456 176.870 -0.450 0.000 1.049 325 L CA -0.425 54.189 54.840 -0.376 0.000 0.804 325 L CB 0.967 42.766 42.059 -0.434 0.000 1.195 325 L HN 0.165 nan 8.230 nan 0.000 0.428 326 I N 3.044 123.240 120.570 -0.624 0.000 2.478 326 I HA 0.457 4.627 4.170 0.001 0.000 0.287 326 I C -0.216 175.409 176.117 -0.821 0.000 1.042 326 I CA -0.484 60.364 61.300 -0.753 0.000 1.067 326 I CB 2.018 39.450 38.000 -0.947 0.000 1.233 326 I HN 0.585 nan 8.210 nan 0.000 0.431 327 A N 5.418 127.800 122.820 -0.730 0.000 2.276 327 A HA 0.575 4.895 4.320 0.001 0.000 0.316 327 A C -0.463 176.953 177.584 -0.281 0.000 1.229 327 A CA -0.377 51.339 52.037 -0.534 0.000 0.851 327 A CB 0.802 19.329 19.000 -0.787 0.000 1.165 327 A HN 0.768 nan 8.150 nan 0.000 0.513 328 E N 2.490 122.648 120.200 -0.069 0.000 2.171 328 E HA 0.611 4.962 4.350 0.001 0.000 0.271 328 E C -1.200 175.491 176.600 0.153 0.000 0.916 328 E CA -0.398 56.041 56.400 0.066 0.000 0.774 328 E CB 1.004 30.782 29.700 0.129 0.000 1.128 328 E HN 0.650 nan 8.360 nan 0.000 0.403 329 I N 4.295 124.971 120.570 0.177 0.000 2.474 329 I HA 0.277 4.448 4.170 0.001 0.000 0.294 329 I C -0.321 175.940 176.117 0.241 0.000 1.005 329 I CA -0.908 60.542 61.300 0.250 0.000 1.113 329 I CB 1.592 39.728 38.000 0.228 0.000 1.289 329 I HN 0.468 nan 8.210 nan 0.000 0.436 330 Q N 5.288 125.241 119.800 0.256 0.000 2.423 330 Q HA 0.497 4.837 4.340 0.001 0.000 0.278 330 Q C -1.357 174.710 176.000 0.113 0.000 1.097 330 Q CA -1.078 54.825 55.803 0.166 0.000 0.809 330 Q CB 2.892 31.674 28.738 0.073 0.000 1.391 330 Q HN 0.522 nan 8.270 nan 0.000 0.428 331 K N 1.117 121.460 120.400 -0.095 0.000 2.143 331 K HA 0.288 4.608 4.320 0.001 0.000 0.272 331 K C -0.690 175.685 176.600 -0.376 0.000 1.001 331 K CA 0.080 56.046 56.287 -0.535 0.000 0.915 331 K CB 1.340 33.452 32.500 -0.647 0.000 1.047 331 K HN 0.661 nan 8.250 nan 0.000 0.458 332 Q N 0.466 119.982 119.800 -0.475 0.000 3.138 332 Q HA 0.533 4.873 4.340 0.001 0.000 0.205 332 Q C -0.448 175.380 176.000 -0.286 0.000 1.131 332 Q CA -0.568 55.069 55.803 -0.276 0.000 0.558 332 Q CB 1.244 29.873 28.738 -0.182 0.000 4.484 332 Q HN 0.759 nan 8.270 nan 0.000 0.324 333 G N -0.961 107.720 108.800 -0.198 0.000 2.537 333 G HA2 0.469 4.430 3.960 0.001 0.000 0.308 333 G HA3 0.469 4.430 3.960 0.001 0.000 0.308 333 G C -1.273 173.544 174.900 -0.139 0.000 1.237 333 G CA -0.569 44.435 45.100 -0.160 0.000 0.968 333 G HN 0.433 nan 8.290 nan 0.000 0.481 334 Q N -1.428 118.305 119.800 -0.111 0.000 2.487 334 Q HA -0.100 4.240 4.340 0.001 0.000 0.279 334 Q C 1.059 177.023 176.000 -0.060 0.000 1.228 334 Q CA 1.781 57.536 55.803 -0.079 0.000 0.873 334 Q CB -1.673 27.023 28.738 -0.069 0.000 1.260 334 Q HN 2.406 nan 8.270 nan 0.000 0.471 335 G N -0.224 108.542 108.800 -0.058 0.000 2.338 335 G HA2 -0.326 3.634 3.960 0.001 0.000 0.296 335 G HA3 -0.326 3.634 3.960 0.001 0.000 0.296 335 G C -0.238 174.708 174.900 0.076 0.000 1.040 335 G CA 0.593 45.736 45.100 0.073 0.000 1.004 335 G HN 0.397 nan 8.290 nan 0.000 0.509 336 Q N -1.532 118.201 119.800 -0.112 0.000 2.337 336 Q HA 0.683 5.023 4.340 0.001 0.000 0.266 336 Q C -0.780 175.119 176.000 -0.169 0.000 1.023 336 Q CA -0.704 55.077 55.803 -0.037 0.000 0.829 336 Q CB 1.649 30.341 28.738 -0.076 0.000 1.306 336 Q HN 0.402 nan 8.270 nan 0.000 0.449 337 W N 0.466 121.804 121.300 0.064 0.000 3.138 337 W HA 0.446 5.106 4.660 0.001 0.000 0.331 337 W C -0.585 176.024 176.519 0.149 0.000 1.166 337 W CA -0.391 57.030 57.345 0.126 0.000 1.212 337 W CB 2.081 31.665 29.460 0.206 0.000 1.399 337 W HN 0.311 nan 8.180 nan 0.000 0.514 338 T N 2.298 117.052 114.554 0.333 0.000 2.912 338 T HA 0.654 5.005 4.350 0.001 0.000 0.288 338 T C -1.368 173.508 174.700 0.293 0.000 1.030 338 T CA -0.486 61.738 62.100 0.207 0.000 1.020 338 T CB 1.173 70.081 68.868 0.068 0.000 1.056 338 T HN 0.274 nan 8.240 nan 0.000 0.480 339 Y N -0.178 120.194 120.300 0.121 0.000 2.581 339 Y HA 0.826 5.376 4.550 0.000 0.000 0.345 339 Y C -1.003 174.929 175.900 0.053 0.000 1.036 339 Y CA -1.424 56.730 58.100 0.088 0.000 1.042 339 Y CB 1.318 39.830 38.460 0.087 0.000 1.289 339 Y HN 0.441 nan 8.280 nan 0.000 0.471 340 Q N 2.019 121.932 119.800 0.188 0.000 2.372 340 Q HA 0.716 5.056 4.340 0.001 0.000 0.273 340 Q C -1.554 174.524 176.000 0.130 0.000 1.078 340 Q CA -0.668 55.201 55.803 0.110 0.000 0.806 340 Q CB 3.429 32.208 28.738 0.067 0.000 1.332 340 Q HN 0.715 nan 8.270 nan 0.000 0.435 341 I N 2.905 123.532 120.570 0.095 0.000 2.436 341 I HA 0.565 4.736 4.170 0.001 0.000 0.289 341 I C -1.058 175.024 176.117 -0.058 0.000 1.010 341 I CA -0.970 60.276 61.300 -0.090 0.000 1.098 341 I CB 0.860 38.831 38.000 -0.048 0.000 1.266 341 I HN 0.688 nan 8.210 nan 0.000 0.434 342 Y N 2.956 123.149 120.300 -0.180 0.000 2.744 342 Y HA 0.524 5.074 4.550 0.001 0.000 0.330 342 Y C -0.229 175.569 175.900 -0.170 0.000 1.263 342 Y CA -0.842 57.166 58.100 -0.154 0.000 1.065 342 Y CB 1.142 39.519 38.460 -0.140 0.000 1.306 342 Y HN 0.434 nan 8.280 nan 0.000 0.459 343 Q N -0.390 119.494 119.800 0.140 0.000 2.313 343 Q HA 0.309 4.649 4.340 0.001 0.000 0.263 343 Q C -0.747 175.355 176.000 0.169 0.000 0.820 343 Q CA 0.022 55.854 55.803 0.048 0.000 0.974 343 Q CB 1.769 30.490 28.738 -0.028 0.000 1.156 343 Q HN 0.676 nan 8.270 nan 0.000 0.517 344 E N 0.767 121.080 120.200 0.189 0.000 2.256 344 E HA 0.177 4.527 4.350 0.001 0.000 0.267 344 E C -2.168 174.402 176.600 -0.050 0.000 0.892 344 E CA -2.153 54.301 56.400 0.091 0.000 0.775 344 E CB 2.034 31.759 29.700 0.041 0.000 1.207 344 E HN -0.194 nan 8.360 nan 0.000 0.420 345 P HA -0.172 nan 4.420 nan 0.000 0.217 345 P C 0.279 177.231 177.300 -0.579 0.000 1.162 345 P CA 1.526 64.422 63.100 -0.341 0.000 0.901 345 P CB 0.139 31.855 31.700 0.027 0.000 0.793 346 F N -1.619 118.117 119.950 -0.357 0.000 2.791 346 F HA 0.241 4.768 4.527 0.000 0.000 0.308 346 F C 0.501 176.150 175.800 -0.252 0.000 1.138 346 F CA -0.164 57.649 58.000 -0.312 0.000 1.294 346 F CB 0.064 38.936 39.000 -0.214 0.000 0.975 346 F HN -0.350 nan 8.300 nan 0.000 0.512 347 K N 1.129 121.457 120.400 -0.120 0.000 2.423 347 K HA 0.223 4.543 4.320 0.001 0.000 0.234 347 K C -0.472 176.077 176.600 -0.084 0.000 1.051 347 K CA -0.633 55.595 56.287 -0.098 0.000 1.021 347 K CB 0.292 32.776 32.500 -0.025 0.000 1.474 347 K HN -0.090 nan 8.250 nan 0.000 0.474 348 N N 2.404 121.012 118.700 -0.154 0.000 2.412 348 N HA -0.085 4.655 4.740 0.001 0.000 0.258 348 N C 0.826 176.331 175.510 -0.008 0.000 1.236 348 N CA 0.001 53.006 53.050 -0.074 0.000 0.882 348 N CB 0.613 39.007 38.487 -0.155 0.000 1.066 348 N HN 0.329 nan 8.380 nan 0.000 0.465 349 L N 2.975 124.267 121.223 0.115 0.000 2.034 349 L HA 0.066 4.407 4.340 0.001 0.000 0.203 349 L C 0.922 178.043 176.870 0.419 0.000 1.074 349 L CA 1.878 56.876 54.840 0.263 0.000 0.748 349 L CB -0.432 41.736 42.059 0.182 0.000 0.905 349 L HN 0.766 nan 8.230 nan 0.000 0.439 350 K N -2.960 117.625 120.400 0.308 0.000 2.395 350 K HA 0.603 4.924 4.320 0.001 0.000 0.272 350 K C -0.849 175.814 176.600 0.106 0.000 0.984 350 K CA -0.399 56.057 56.287 0.281 0.000 0.816 350 K CB 1.268 33.944 32.500 0.293 0.000 1.504 350 K HN -0.045 nan 8.250 nan 0.000 0.375 351 T N -3.021 111.535 114.554 0.003 0.000 2.787 351 T HA 0.823 5.173 4.350 0.001 0.000 0.297 351 T C -0.303 174.121 174.700 -0.460 0.000 1.221 351 T CA -0.283 61.693 62.100 -0.206 0.000 1.006 351 T CB 1.752 70.514 68.868 -0.177 0.000 1.328 351 T HN 1.078 nan 8.240 nan 0.000 0.509 352 G N 0.123 108.283 108.800 -1.066 0.000 2.548 352 G HA2 0.672 4.632 3.960 0.001 0.000 0.301 352 G HA3 0.672 4.632 3.960 0.001 0.000 0.301 352 G C -2.115 172.384 174.900 -0.667 0.000 1.349 352 G CA -1.084 43.478 45.100 -0.896 0.000 0.792 352 G HN 1.002 nan 8.290 nan 0.000 0.481 353 K N -1.038 119.305 120.400 -0.096 0.000 2.427 353 K HA 0.704 5.025 4.320 0.001 0.000 0.252 353 K C -1.808 175.019 176.600 0.377 0.000 0.931 353 K CA -0.983 55.403 56.287 0.165 0.000 0.793 353 K CB 2.685 35.239 32.500 0.089 0.000 1.211 353 K HN 0.534 nan 8.250 nan 0.000 0.426 354 Y N 1.538 122.025 120.300 0.311 0.000 2.420 354 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 354 Y C -0.386 175.653 175.900 0.232 0.000 1.094 354 Y CA -0.496 57.734 58.100 0.217 0.000 1.126 354 Y CB 2.209 40.739 38.460 0.117 0.000 1.217 354 Y HN 0.886 nan 8.280 nan 0.000 0.462 355 A N 4.843 127.295 122.820 -0.613 0.000 2.446 355 A HA 0.275 4.596 4.320 0.001 0.000 0.218 355 A C -0.216 177.101 177.584 -0.446 0.000 1.200 355 A CA -0.574 51.240 52.037 -0.373 0.000 1.259 355 A CB -0.227 18.714 19.000 -0.098 0.000 1.136 355 A HN 0.693 nan 8.150 nan 0.000 0.450 356 R N -0.491 119.529 120.500 -0.800 0.000 2.582 356 R HA 0.466 4.807 4.340 0.001 0.000 0.271 356 R C -0.310 175.866 176.300 -0.207 0.000 1.078 356 R CA -0.210 55.673 56.100 -0.360 0.000 1.127 356 R CB 0.546 30.731 30.300 -0.192 0.000 1.038 356 R HN 0.313 nan 8.270 nan 0.000 0.500 357 M N 3.123 122.673 119.600 -0.084 0.000 2.047 357 M HA 0.191 4.671 4.480 0.001 0.000 0.342 357 M C -0.956 175.344 176.300 0.001 0.000 1.058 357 M CA -0.335 54.947 55.300 -0.030 0.000 0.991 357 M CB 0.785 33.367 32.600 -0.031 0.000 1.474 357 M HN 0.224 nan 8.290 nan 0.000 0.419 358 R N 3.961 124.481 120.500 0.034 0.000 2.196 358 R HA 0.759 5.099 4.340 0.001 0.000 0.340 358 R C 0.115 176.434 176.300 0.032 0.000 1.043 358 R CA -0.033 56.095 56.100 0.047 0.000 0.883 358 R CB -0.037 30.310 30.300 0.079 0.000 1.078 358 R HN 0.977 nan 8.270 nan 0.000 0.462 359 G N 1.087 109.894 108.800 0.012 0.000 2.675 359 G HA2 -0.118 3.842 3.960 0.001 0.000 0.686 359 G HA3 -0.118 3.842 3.960 0.001 0.000 0.686 359 G C 0.454 175.303 174.900 -0.086 0.000 1.215 359 G CA -0.370 44.723 45.100 -0.013 0.000 0.777 359 G HN 0.529 nan 8.290 nan 0.000 0.638 360 A N 1.014 123.713 122.820 -0.202 0.000 2.014 360 A HA 0.324 4.644 4.320 0.001 0.000 0.218 360 A C 1.000 178.208 177.584 -0.627 0.000 1.163 360 A CA 2.014 53.785 52.037 -0.444 0.000 0.652 360 A CB -0.222 18.408 19.000 -0.616 0.000 0.808 360 A HN 1.097 nan 8.150 nan 0.000 0.449 361 H N -2.190 116.904 119.070 0.039 0.000 2.806 361 H HA 0.661 5.217 4.556 0.001 0.000 0.367 361 H C -0.654 174.695 175.328 0.035 0.000 1.136 361 H CA 0.164 56.231 56.048 0.031 0.000 1.178 361 H CB 1.552 31.334 29.762 0.034 0.000 1.718 361 H HN 0.155 nan 8.280 nan 0.000 0.540 362 T N 1.165 115.794 114.554 0.126 0.000 2.654 362 T HA 0.322 4.673 4.350 0.001 0.000 0.303 362 T C -1.540 173.156 174.700 -0.008 0.000 1.656 362 T CA -0.810 61.320 62.100 0.049 0.000 0.971 362 T CB 1.481 70.365 68.868 0.028 0.000 1.811 362 T HN 0.943 nan 8.240 nan 0.000 0.483 363 N N -0.238 118.415 118.700 -0.078 0.000 2.853 363 N HA 0.459 5.199 4.740 0.001 0.000 0.258 363 N C 0.029 175.485 175.510 -0.090 0.000 1.444 363 N CA -0.616 52.367 53.050 -0.112 0.000 0.837 363 N CB 0.377 38.740 38.487 -0.206 0.000 1.489 363 N HN 0.376 nan 8.380 nan 0.000 0.529 364 D N -0.200 120.200 120.400 -0.001 0.000 2.104 364 D HA -0.118 4.522 4.640 0.001 0.000 0.194 364 D C 1.699 177.985 176.300 -0.023 0.000 0.994 364 D CA 1.342 55.436 54.000 0.158 0.000 0.830 364 D CB -0.291 40.660 40.800 0.251 0.000 0.959 364 D HN 0.339 nan 8.370 nan 0.000 0.452 365 V N 1.110 120.853 119.914 -0.286 0.000 2.332 365 V HA -0.272 3.849 4.120 0.001 0.000 0.248 365 V C 2.358 178.166 176.094 -0.478 0.000 1.055 365 V CA 1.689 63.707 62.300 -0.471 0.000 1.038 365 V CB -0.399 30.845 31.823 -0.966 0.000 0.651 365 V HN 0.185 nan 8.190 nan 0.000 0.450 366 K N -0.381 119.705 120.400 -0.524 0.000 2.002 366 K HA -0.232 4.088 4.320 0.001 0.000 0.209 366 K C 2.322 178.787 176.600 -0.224 0.000 1.048 366 K CA 1.761 57.868 56.287 -0.299 0.000 0.930 366 K CB -0.266 32.103 32.500 -0.218 0.000 0.714 366 K HN 0.480 nan 8.250 nan 0.000 0.438 367 Q N 0.472 120.171 119.800 -0.169 0.000 2.170 367 Q HA -0.111 4.229 4.340 0.001 0.000 0.203 367 Q C 2.091 177.716 176.000 -0.625 0.000 0.976 367 Q CA 0.852 56.561 55.803 -0.156 0.000 0.858 367 Q CB 0.026 28.865 28.738 0.168 0.000 0.907 367 Q HN 0.314 nan 8.270 nan 0.000 0.433 368 L N 0.083 120.871 121.223 -0.724 0.000 2.072 368 L HA -0.135 4.205 4.340 0.001 0.000 0.205 368 L C 1.829 178.261 176.870 -0.729 0.000 1.079 368 L CA 1.472 55.716 54.840 -0.993 0.000 0.752 368 L CB -0.511 41.157 42.059 -0.653 0.000 0.906 368 L HN 0.267 nan 8.230 nan 0.000 0.436 369 T N -0.093 114.157 114.554 -0.508 0.000 2.833 369 T HA -0.194 4.156 4.350 0.001 0.000 0.269 369 T C 1.600 176.036 174.700 -0.440 0.000 1.054 369 T CA 1.530 63.383 62.100 -0.413 0.000 1.135 369 T CB -0.090 68.694 68.868 -0.139 0.000 0.869 369 T HN 0.462 nan 8.240 nan 0.000 0.466 370 E N 0.948 120.874 120.200 -0.457 0.000 2.112 370 E HA 0.086 4.437 4.350 0.001 0.000 0.190 370 E C 2.554 178.590 176.600 -0.941 0.000 0.979 370 E CA 0.749 56.834 56.400 -0.526 0.000 0.814 370 E CB -0.158 29.350 29.700 -0.319 0.000 0.762 370 E HN 0.461 nan 8.360 nan 0.000 0.460 371 A N 1.098 123.260 122.820 -1.097 0.000 1.898 371 A HA -0.122 4.198 4.320 0.001 0.000 0.216 371 A C 2.496 179.680 177.584 -0.667 0.000 1.181 371 A CA 0.938 52.364 52.037 -1.018 0.000 0.620 371 A CB -0.662 17.905 19.000 -0.722 0.000 0.819 371 A HN 0.100 nan 8.150 nan 0.000 0.442 372 V N -0.242 119.275 119.914 -0.661 0.000 2.282 372 V HA -0.375 3.745 4.120 0.001 0.000 0.249 372 V C 2.709 178.519 176.094 -0.473 0.000 1.057 372 V CA 2.528 64.418 62.300 -0.683 0.000 1.032 372 V CB -0.917 30.332 31.823 -0.957 0.000 0.645 372 V HN 0.655 nan 8.190 nan 0.000 0.447 373 Q N -0.351 119.193 119.800 -0.427 0.000 2.014 373 Q HA -0.282 4.058 4.340 0.001 0.000 0.207 373 Q C 2.315 178.178 176.000 -0.228 0.000 0.993 373 Q CA 2.377 58.017 55.803 -0.271 0.000 0.850 373 Q CB -0.307 28.294 28.738 -0.229 0.000 0.916 373 Q HN 0.449 nan 8.270 nan 0.000 0.417 374 K N 0.473 120.682 120.400 -0.318 0.000 2.020 374 K HA -0.160 4.160 4.320 0.001 0.000 0.212 374 K C 1.698 178.185 176.600 -0.189 0.000 1.050 374 K CA 1.691 57.838 56.287 -0.233 0.000 0.929 374 K CB -0.467 31.859 32.500 -0.290 0.000 0.714 374 K HN 0.251 nan 8.250 nan 0.000 0.443 375 I N 0.006 120.409 120.570 -0.279 0.000 2.286 375 I HA -0.272 3.899 4.170 0.001 0.000 0.248 375 I C 1.925 178.008 176.117 -0.057 0.000 1.115 375 I CA 1.469 62.607 61.300 -0.270 0.000 1.392 375 I CB -0.464 37.300 38.000 -0.393 0.000 1.065 375 I HN 0.205 nan 8.210 nan 0.000 0.418 376 T N 0.073 114.636 114.554 0.015 0.000 2.708 376 T HA -0.166 4.184 4.350 0.001 0.000 0.266 376 T C 1.909 176.626 174.700 0.030 0.000 1.037 376 T CA 2.128 64.271 62.100 0.072 0.000 1.146 376 T CB -0.371 68.528 68.868 0.052 0.000 0.865 376 T HN 0.376 nan 8.240 nan 0.000 0.435 377 T N 1.391 115.939 114.554 -0.010 0.000 2.904 377 T HA -0.040 4.311 4.350 0.001 0.000 0.267 377 T C 1.893 176.581 174.700 -0.019 0.000 1.059 377 T CA 1.056 63.152 62.100 -0.007 0.000 1.137 377 T CB -0.134 68.724 68.868 -0.016 0.000 0.879 377 T HN 0.521 nan 8.240 nan 0.000 0.467 378 E N 0.978 121.159 120.200 -0.032 0.000 2.072 378 E HA -0.105 4.246 4.350 0.001 0.000 0.191 378 E C 2.211 178.751 176.600 -0.100 0.000 0.985 378 E CA 1.062 57.425 56.400 -0.061 0.000 0.801 378 E CB -0.004 29.674 29.700 -0.036 0.000 0.750 378 E HN 0.349 nan 8.360 nan 0.000 0.452 379 S N 0.575 116.294 115.700 0.031 0.000 2.382 379 S HA -0.107 4.363 4.470 0.001 0.000 0.228 379 S C 1.924 176.577 174.600 0.089 0.000 1.027 379 S CA 0.886 59.212 58.200 0.210 0.000 0.991 379 S CB -0.166 63.237 63.200 0.339 0.000 0.823 379 S HN 0.301 nan 8.310 nan 0.000 0.469 380 I N 1.059 121.653 120.570 0.041 0.000 2.394 380 I HA -0.122 4.049 4.170 0.001 0.000 0.251 380 I C 2.064 178.159 176.117 -0.038 0.000 1.136 380 I CA 0.755 62.070 61.300 0.026 0.000 1.425 380 I CB -0.297 37.723 38.000 0.032 0.000 1.079 380 I HN 0.156 nan 8.210 nan 0.000 0.425 381 V N 0.906 120.767 119.914 -0.088 0.000 2.323 381 V HA -0.237 3.883 4.120 0.001 0.000 0.244 381 V C 2.193 178.151 176.094 -0.226 0.000 1.041 381 V CA 1.788 64.016 62.300 -0.120 0.000 1.025 381 V CB -0.221 31.536 31.823 -0.110 0.000 0.656 381 V HN 0.302 nan 8.190 nan 0.000 0.451 382 I N -1.603 118.703 120.570 -0.441 0.000 2.277 382 I HA -0.136 4.034 4.170 0.001 0.000 0.243 382 I C 2.099 177.712 176.117 -0.839 0.000 1.094 382 I CA 1.455 62.277 61.300 -0.796 0.000 1.393 382 I CB -0.181 36.946 38.000 -1.455 0.000 1.078 382 I HN 0.383 nan 8.210 nan 0.000 0.417 383 W N 0.096 121.266 121.300 -0.217 0.000 3.058 383 W HA 0.369 5.029 4.660 0.001 0.000 0.306 383 W C 1.444 177.870 176.519 -0.156 0.000 1.188 383 W CA 0.640 57.782 57.345 -0.339 0.000 1.651 383 W CB -0.302 28.797 29.460 -0.602 0.000 1.051 383 W HN 0.320 nan 8.180 nan 0.000 0.592 384 G N 2.388 111.225 108.800 0.061 0.000 2.153 384 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 384 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 384 G C 0.206 175.165 174.900 0.098 0.000 0.994 384 G CA 1.054 46.192 45.100 0.062 0.000 0.698 384 G HN 0.384 nan 8.290 nan 0.000 0.521 385 K N -1.681 118.798 120.400 0.132 0.000 2.499 385 K HA 0.748 5.069 4.320 0.001 0.000 0.277 385 K C -0.796 175.867 176.600 0.104 0.000 1.025 385 K CA -0.835 55.519 56.287 0.111 0.000 0.900 385 K CB 0.953 33.519 32.500 0.111 0.000 1.494 385 K HN 0.002 nan 8.250 nan 0.000 0.442 386 T N 3.029 117.629 114.554 0.077 0.000 2.837 386 T HA 0.388 4.738 4.350 0.001 0.000 0.285 386 T C -2.373 172.313 174.700 -0.023 0.000 0.984 386 T CA -1.193 60.944 62.100 0.063 0.000 1.049 386 T CB 1.207 70.139 68.868 0.108 0.000 0.947 386 T HN 0.455 nan 8.240 nan 0.000 0.472 387 P HA 0.323 nan 4.420 nan 0.000 0.276 387 P C -0.688 176.392 177.300 -0.367 0.000 1.244 387 P CA -0.749 62.133 63.100 -0.363 0.000 0.801 387 P CB 0.981 32.312 31.700 -0.615 0.000 1.006 388 K N 1.080 121.275 120.400 -0.342 0.000 2.185 388 K HA 0.413 4.733 4.320 0.001 0.000 0.271 388 K C -0.326 176.045 176.600 -0.382 0.000 1.013 388 K CA -0.187 55.976 56.287 -0.206 0.000 0.943 388 K CB 0.412 32.833 32.500 -0.131 0.000 0.998 388 K HN 0.352 nan 8.250 nan 0.000 0.468 389 F N 1.232 121.132 119.950 -0.083 0.000 2.450 389 F HA 0.312 4.839 4.527 0.000 0.000 0.332 389 F C 0.132 175.935 175.800 0.004 0.000 1.093 389 F CA -0.853 57.099 58.000 -0.079 0.000 1.003 389 F CB 1.586 40.511 39.000 -0.126 0.000 1.151 389 F HN 0.126 nan 8.300 nan 0.000 0.474 390 K N 3.818 124.306 120.400 0.146 0.000 2.425 390 K HA 0.577 4.897 4.320 0.001 0.000 0.259 390 K C -1.346 175.354 176.600 0.168 0.000 0.978 390 K CA -0.117 56.254 56.287 0.140 0.000 0.883 390 K CB 0.907 33.441 32.500 0.057 0.000 1.110 390 K HN 0.470 nan 8.250 nan 0.000 0.436 391 L N 4.335 125.695 121.223 0.229 0.000 2.346 391 L HA 0.573 4.914 4.340 0.001 0.000 0.274 391 L C -1.955 175.069 176.870 0.257 0.000 1.007 391 L CA -2.228 52.705 54.840 0.155 0.000 0.818 391 L CB 2.179 44.184 42.059 -0.090 0.000 1.284 391 L HN 0.398 nan 8.230 nan 0.000 0.424 392 P HA 0.191 nan 4.420 nan 0.000 0.226 392 P C -0.621 176.906 177.300 0.378 0.000 1.783 392 P CA 0.460 63.743 63.100 0.306 0.000 0.980 392 P CB 0.236 32.062 31.700 0.209 0.000 1.967 393 I N 0.246 121.114 120.570 0.497 0.000 2.710 393 I HA 0.153 4.323 4.170 0.001 0.000 0.290 393 I C -0.916 175.320 176.117 0.198 0.000 1.318 393 I CA -0.731 60.715 61.300 0.245 0.000 1.045 393 I CB 2.824 40.870 38.000 0.077 0.000 1.307 393 I HN -0.109 nan 8.210 nan 0.000 0.424 394 Q N 6.207 125.934 119.800 -0.121 0.000 2.352 394 Q HA 0.182 4.522 4.340 0.001 0.000 0.260 394 Q C 0.569 176.644 176.000 0.125 0.000 0.976 394 Q CA -0.489 55.133 55.803 -0.303 0.000 0.881 394 Q CB 1.243 29.775 28.738 -0.344 0.000 1.235 394 Q HN 0.477 nan 8.270 nan 0.000 0.419 395 K N 1.981 122.436 120.400 0.092 0.000 2.160 395 K HA -0.189 4.131 4.320 0.001 0.000 0.206 395 K C 1.479 178.228 176.600 0.248 0.000 1.047 395 K CA 1.389 57.794 56.287 0.196 0.000 0.930 395 K CB 0.166 32.634 32.500 -0.054 0.000 0.720 395 K HN 0.531 nan 8.250 nan 0.000 0.450 396 E N 0.128 120.399 120.200 0.117 0.000 2.047 396 E HA -0.095 4.255 4.350 0.001 0.000 0.191 396 E C 2.094 178.791 176.600 0.162 0.000 0.987 396 E CA 1.211 57.679 56.400 0.112 0.000 0.799 396 E CB -0.826 28.897 29.700 0.037 0.000 0.752 396 E HN 0.266 nan 8.360 nan 0.000 0.449 397 T N 1.608 116.251 114.554 0.149 0.000 2.720 397 T HA -0.181 4.170 4.350 0.001 0.000 0.268 397 T C 1.374 176.242 174.700 0.281 0.000 1.037 397 T CA 1.277 63.473 62.100 0.160 0.000 1.144 397 T CB -0.392 68.542 68.868 0.109 0.000 0.864 397 T HN 0.398 nan 8.240 nan 0.000 0.444 398 W N 2.107 123.507 121.300 0.167 0.000 2.353 398 W HA -0.140 4.520 4.660 0.000 0.000 0.319 398 W C 2.094 178.807 176.519 0.325 0.000 1.207 398 W CA 1.160 58.639 57.345 0.224 0.000 1.291 398 W CB -0.133 29.493 29.460 0.277 0.000 1.159 398 W HN 0.266 nan 8.180 nan 0.000 0.478 399 E N -0.142 120.216 120.200 0.263 0.000 2.118 399 E HA -0.202 4.148 4.350 0.001 0.000 0.195 399 E C 1.956 178.747 176.600 0.318 0.000 0.992 399 E CA 2.248 58.804 56.400 0.260 0.000 0.804 399 E CB -0.580 29.264 29.700 0.241 0.000 0.741 399 E HN 0.289 nan 8.360 nan 0.000 0.458 400 T N 1.116 115.785 114.554 0.192 0.000 2.652 400 T HA -0.192 4.158 4.350 0.001 0.000 0.267 400 T C 1.348 176.099 174.700 0.085 0.000 1.039 400 T CA 1.289 63.463 62.100 0.123 0.000 1.153 400 T CB -0.510 68.425 68.868 0.113 0.000 0.863 400 T HN 0.462 nan 8.240 nan 0.000 0.428 401 W N 1.410 122.643 121.300 -0.112 0.000 2.338 401 W HA -0.151 4.510 4.660 0.000 0.000 0.304 401 W C 2.161 178.532 176.519 -0.248 0.000 1.212 401 W CA 1.272 58.487 57.345 -0.218 0.000 1.264 401 W CB -0.328 28.953 29.460 -0.298 0.000 1.142 401 W HN 0.500 nan 8.180 nan 0.000 0.512 402 W N 2.053 123.003 121.300 -0.584 0.000 2.678 402 W HA -0.005 4.655 4.660 0.000 0.000 0.256 402 W C 1.195 177.483 176.519 -0.384 0.000 1.280 402 W CA 1.457 58.418 57.345 -0.640 0.000 1.345 402 W CB -1.196 27.860 29.460 -0.673 0.000 1.118 402 W HN -0.247 nan 8.180 nan 0.000 0.629 403 T N 1.320 115.421 114.554 -0.754 0.000 2.978 403 T HA -0.073 4.277 4.350 0.001 0.000 0.262 403 T C 1.431 175.852 174.700 -0.465 0.000 1.063 403 T CA 1.503 63.170 62.100 -0.721 0.000 1.140 403 T CB 0.015 68.701 68.868 -0.304 0.000 0.886 403 T HN 0.203 nan 8.240 nan 0.000 0.470 404 E N -0.323 119.649 120.200 -0.380 0.000 2.170 404 E HA 0.039 4.389 4.350 0.001 0.000 0.191 404 E C -0.017 176.354 176.600 -0.382 0.000 0.981 404 E CA 0.161 56.389 56.400 -0.287 0.000 0.830 404 E CB 0.138 29.723 29.700 -0.192 0.000 0.775 404 E HN 0.354 nan 8.360 nan 0.000 0.470 405 Y N 0.899 120.655 120.300 -0.907 0.000 2.377 405 Y HA -0.003 4.547 4.550 0.001 0.000 0.330 405 Y C 0.232 175.690 175.900 -0.737 0.000 1.108 405 Y CA -1.366 56.021 58.100 -1.189 0.000 1.308 405 Y CB 0.324 37.713 38.460 -1.785 0.000 1.216 405 Y HN 0.066 nan 8.280 nan 0.000 0.518 406 W N 2.384 123.238 121.300 -0.743 0.000 3.047 406 W HA 0.243 4.904 4.660 0.000 0.000 0.250 406 W C -0.211 175.955 176.519 -0.589 0.000 1.314 406 W CA -0.361 56.648 57.345 -0.560 0.000 1.540 406 W CB -0.375 28.833 29.460 -0.419 0.000 1.127 406 W HN 0.272 nan 8.180 nan 0.000 0.679 407 Q N 1.298 120.443 119.800 -1.091 0.000 2.221 407 Q HA 0.481 4.821 4.340 0.001 0.000 0.242 407 Q C -0.216 175.632 176.000 -0.254 0.000 0.940 407 Q CA -0.317 55.141 55.803 -0.575 0.000 0.896 407 Q CB 1.421 29.753 28.738 -0.676 0.000 1.226 407 Q HN 0.107 nan 8.270 nan 0.000 0.463 408 A N 1.450 124.233 122.820 -0.061 0.000 2.395 408 A HA 0.365 4.685 4.320 0.001 0.000 0.286 408 A C 0.024 177.716 177.584 0.180 0.000 1.193 408 A CA 0.140 52.218 52.037 0.068 0.000 0.852 408 A CB 0.060 19.103 19.000 0.071 0.000 1.118 408 A HN 0.509 nan 8.150 nan 0.000 0.524 409 T N 2.307 117.037 114.554 0.293 0.000 2.900 409 T HA 0.624 4.975 4.350 0.001 0.000 0.295 409 T C -1.607 173.458 174.700 0.607 0.000 1.044 409 T CA -0.336 62.009 62.100 0.407 0.000 0.995 409 T CB 0.780 69.908 68.868 0.433 0.000 1.072 409 T HN 0.897 nan 8.240 nan 0.000 0.473 410 W N 4.587 126.097 121.300 0.350 0.000 3.363 410 W HA 0.692 5.353 4.660 0.001 0.000 0.306 410 W C -2.498 174.074 176.519 0.089 0.000 1.253 410 W CA -0.892 56.654 57.345 0.336 0.000 1.195 410 W CB 1.046 30.617 29.460 0.185 0.000 1.366 410 W HN 0.645 nan 8.180 nan 0.000 0.551 411 I N 5.876 125.815 120.570 -1.052 0.000 2.509 411 I HA 0.380 4.550 4.170 0.001 0.000 0.293 411 I C -1.855 173.148 176.117 -1.858 0.000 1.020 411 I CA -2.279 58.165 61.300 -1.426 0.000 1.088 411 I CB 2.059 39.055 38.000 -1.673 0.000 1.267 411 I HN 0.124 nan 8.210 nan 0.000 0.430 412 P HA -0.033 nan 4.420 nan 0.000 0.274 412 P C -0.357 176.786 177.300 -0.261 0.000 1.264 412 P CA -0.405 62.160 63.100 -0.891 0.000 0.795 412 P CB 0.385 31.902 31.700 -0.306 0.000 1.064 413 E N 1.232 121.446 120.200 0.023 0.000 2.585 413 E HA -0.048 4.302 4.350 0.001 0.000 0.252 413 E C -0.836 175.874 176.600 0.183 0.000 0.981 413 E CA 0.609 57.067 56.400 0.097 0.000 0.943 413 E CB -0.023 29.727 29.700 0.084 0.000 0.923 413 E HN 0.399 nan 8.360 nan 0.000 0.486 414 W N 3.318 124.551 121.300 -0.113 0.000 2.988 414 W HA 0.628 5.288 4.660 0.000 0.000 0.355 414 W C -1.393 175.087 176.519 -0.066 0.000 1.233 414 W CA -0.988 56.305 57.345 -0.087 0.000 1.176 414 W CB 0.591 29.932 29.460 -0.199 0.000 1.477 414 W HN 0.511 nan 8.180 nan 0.000 0.582 415 E N 1.076 121.345 120.200 0.115 0.000 2.363 415 E HA 0.400 4.750 4.350 0.001 0.000 0.281 415 E C -2.132 174.590 176.600 0.204 0.000 0.953 415 E CA -0.660 55.702 56.400 -0.063 0.000 0.778 415 E CB 2.717 32.390 29.700 -0.046 0.000 1.220 415 E HN 0.276 nan 8.360 nan 0.000 0.431 416 F N 3.898 123.852 119.950 0.006 0.000 2.418 416 F HA 0.496 5.023 4.527 0.000 0.000 0.341 416 F C -1.057 174.799 175.800 0.093 0.000 1.120 416 F CA -0.172 57.909 58.000 0.134 0.000 1.232 416 F CB 1.103 40.153 39.000 0.082 0.000 1.175 416 F HN 0.182 nan 8.300 nan 0.000 0.569 417 V N 6.214 125.562 119.914 -0.943 0.000 2.482 417 V HA 0.186 4.306 4.120 0.001 0.000 0.295 417 V C 0.537 175.987 176.094 -1.073 0.000 1.026 417 V CA -0.986 60.823 62.300 -0.818 0.000 0.856 417 V CB 1.248 32.916 31.823 -0.258 0.000 1.001 417 V HN 0.833 nan 8.190 nan 0.000 0.424 418 N N 1.290 119.438 118.700 -0.920 0.000 2.651 418 N HA -0.109 4.631 4.740 0.001 0.000 0.193 418 N C 1.059 176.517 175.510 -0.087 0.000 1.149 418 N CA 0.780 53.617 53.050 -0.355 0.000 0.933 418 N CB 0.256 38.674 38.487 -0.116 0.000 0.974 418 N HN 0.759 nan 8.380 nan 0.000 0.448 419 T N 3.351 117.835 114.554 -0.116 0.000 2.751 419 T HA 0.067 4.417 4.350 0.001 0.000 0.279 419 T C -2.221 172.495 174.700 0.026 0.000 0.941 419 T CA -1.491 60.591 62.100 -0.030 0.000 1.192 419 T CB 0.614 69.462 68.868 -0.033 0.000 0.883 419 T HN 0.099 nan 8.240 nan 0.000 0.534 420 P HA 0.278 nan 4.420 nan 0.000 0.273 420 P C -2.549 174.760 177.300 0.014 0.000 1.250 420 P CA -1.527 61.596 63.100 0.038 0.000 0.793 420 P CB -0.506 31.211 31.700 0.028 0.000 1.011 421 P HA 0.166 nan 4.420 nan 0.000 0.271 421 P C -0.038 177.288 177.300 0.045 0.000 1.216 421 P CA 0.215 63.323 63.100 0.014 0.000 0.771 421 P CB 0.481 32.178 31.700 -0.006 0.000 0.864 422 L N 2.445 123.710 121.223 0.070 0.000 2.436 422 L HA 0.214 4.554 4.340 0.001 0.000 0.265 422 L C 0.558 177.481 176.870 0.090 0.000 1.168 422 L CA -0.912 53.999 54.840 0.119 0.000 0.815 422 L CB 0.577 42.709 42.059 0.123 0.000 1.109 422 L HN 0.134 nan 8.230 nan 0.000 0.462 423 V N 2.588 122.581 119.914 0.131 0.000 2.432 423 V HA 0.225 4.345 4.120 0.001 0.000 0.271 423 V C 0.158 176.292 176.094 0.066 0.000 1.046 423 V CA -0.307 62.078 62.300 0.141 0.000 0.945 423 V CB 0.920 32.861 31.823 0.197 0.000 0.992 423 V HN 0.813 nan 8.190 nan 0.000 0.471 424 K N 4.983 125.408 120.400 0.043 0.000 2.444 424 K HA 0.789 5.109 4.320 0.001 0.000 0.252 424 K C -1.423 175.180 176.600 0.005 0.000 0.993 424 K CA -1.042 55.208 56.287 -0.062 0.000 0.847 424 K CB 1.944 34.292 32.500 -0.253 0.000 1.340 424 K HN 0.381 nan 8.250 nan 0.000 0.446 425 L N 1.776 122.981 121.223 -0.030 0.000 2.292 425 L HA 0.306 4.647 4.340 0.001 0.000 0.284 425 L C -0.161 176.728 176.870 0.032 0.000 1.065 425 L CA -0.687 54.173 54.840 0.034 0.000 0.806 425 L CB 0.584 42.630 42.059 -0.021 0.000 1.175 425 L HN 0.740 nan 8.230 nan 0.000 0.431 426 W N 2.856 124.135 121.300 -0.035 0.000 3.139 426 W HA 0.107 4.768 4.660 0.001 0.000 0.260 426 W C -0.058 176.618 176.519 0.262 0.000 1.312 426 W CA -0.210 57.205 57.345 0.116 0.000 1.606 426 W CB -0.115 29.452 29.460 0.178 0.000 1.118 426 W HN 0.488 nan 8.180 nan 0.000 0.675 427 Y N -2.457 117.965 120.300 0.203 0.000 2.774 427 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 427 Y C -1.315 174.657 175.900 0.120 0.000 1.222 427 Y CA -2.399 55.781 58.100 0.133 0.000 1.088 427 Y CB 0.573 39.112 38.460 0.131 0.000 1.354 427 Y HN -0.197 nan 8.280 nan 0.000 0.455 428 Q N 1.737 121.670 119.800 0.222 0.000 2.263 428 Q HA 0.581 4.921 4.340 0.001 0.000 0.266 428 Q C -2.097 174.022 176.000 0.197 0.000 1.002 428 Q CA -0.502 55.371 55.803 0.118 0.000 0.790 428 Q CB 1.827 30.617 28.738 0.086 0.000 1.272 428 Q HN 0.848 nan 8.270 nan 0.000 0.435 429 L N 3.211 124.546 121.223 0.187 0.000 2.426 429 L HA 0.275 4.615 4.340 0.001 0.000 0.271 429 L C 0.462 177.427 176.870 0.157 0.000 1.169 429 L CA -0.506 54.443 54.840 0.183 0.000 0.836 429 L CB 0.654 42.807 42.059 0.157 0.000 1.112 429 L HN 0.619 nan 8.230 nan 0.000 0.465 430 E N 2.302 122.619 120.200 0.194 0.000 2.383 430 E HA -0.024 4.327 4.350 0.001 0.000 0.264 430 E C 0.571 177.337 176.600 0.277 0.000 1.050 430 E CA -0.088 56.439 56.400 0.212 0.000 0.896 430 E CB 0.874 30.708 29.700 0.224 0.000 0.982 430 E HN 0.490 nan 8.360 nan 0.000 0.424 431 K N 0.781 121.294 120.400 0.189 0.000 2.243 431 K HA 0.051 4.371 4.320 0.001 0.000 0.201 431 K C 0.410 177.148 176.600 0.229 0.000 1.051 431 K CA 0.784 57.184 56.287 0.189 0.000 0.970 431 K CB 0.443 32.998 32.500 0.092 0.000 0.755 431 K HN 0.195 nan 8.250 nan 0.000 0.465 432 E N 1.351 121.583 120.200 0.054 0.000 2.277 432 E HA 0.341 4.691 4.350 0.001 0.000 0.266 432 E C -2.709 173.468 176.600 -0.706 0.000 0.901 432 E CA -2.816 53.456 56.400 -0.214 0.000 0.782 432 E CB 1.511 31.137 29.700 -0.124 0.000 1.228 432 E HN -0.030 nan 8.360 nan 0.000 0.424 433 P HA 0.177 nan 4.420 nan 0.000 0.268 433 P C -0.098 176.951 177.300 -0.417 0.000 1.205 433 P CA 0.038 62.493 63.100 -1.074 0.000 0.771 433 P CB 0.545 31.849 31.700 -0.660 0.000 0.858 434 I N 2.648 123.072 120.570 -0.242 0.000 2.337 434 I HA 0.095 4.265 4.170 0.001 0.000 0.291 434 I C 0.566 176.643 176.117 -0.068 0.000 1.046 434 I CA -0.849 60.390 61.300 -0.102 0.000 1.324 434 I CB 0.884 38.866 38.000 -0.030 0.000 1.409 434 I HN 0.041 nan 8.210 nan 0.000 0.494 435 V N 6.315 126.195 119.914 -0.057 0.000 2.585 435 V HA 0.230 4.350 4.120 0.001 0.000 0.296 435 V C 1.244 177.328 176.094 -0.016 0.000 1.035 435 V CA 0.740 63.019 62.300 -0.035 0.000 1.084 435 V CB 0.533 32.338 31.823 -0.030 0.000 0.953 435 V HN 1.144 nan 8.190 nan 0.000 0.483 436 G N 3.521 112.317 108.800 -0.007 0.000 2.136 436 G HA2 -0.020 3.940 3.960 0.001 0.000 0.242 436 G HA3 -0.020 3.940 3.960 0.001 0.000 0.242 436 G C 0.145 175.052 174.900 0.011 0.000 0.989 436 G CA 0.086 45.188 45.100 0.003 0.000 0.682 436 G HN 1.571 nan 8.290 nan 0.000 0.522 437 A N -0.140 122.688 122.820 0.015 0.000 2.318 437 A HA 0.766 5.087 4.320 0.001 0.000 0.317 437 A C 0.202 177.821 177.584 0.057 0.000 1.159 437 A CA 0.180 52.236 52.037 0.032 0.000 0.799 437 A CB 0.928 19.943 19.000 0.024 0.000 1.194 437 A HN 0.678 nan 8.150 nan 0.000 0.479 438 E N 1.510 121.767 120.200 0.095 0.000 2.502 438 E HA 0.132 4.482 4.350 0.001 0.000 0.261 438 E C -0.540 176.172 176.600 0.187 0.000 0.974 438 E CA 0.487 56.962 56.400 0.126 0.000 0.936 438 E CB 0.402 30.220 29.700 0.196 0.000 0.926 438 E HN 0.525 nan 8.360 nan 0.000 0.459 439 T N 5.291 119.893 114.554 0.079 0.000 2.743 439 T HA 0.298 4.648 4.350 0.001 0.000 0.292 439 T C -0.898 173.779 174.700 -0.038 0.000 0.972 439 T CA -0.343 61.782 62.100 0.041 0.000 0.967 439 T CB 0.020 68.867 68.868 -0.034 0.000 0.926 439 T HN 0.228 nan 8.240 nan 0.000 0.459 440 F N 2.932 122.747 119.950 -0.225 0.000 2.404 440 F HA 0.404 4.932 4.527 0.000 0.000 0.354 440 F C -0.167 175.469 175.800 -0.273 0.000 1.122 440 F CA -1.414 56.478 58.000 -0.180 0.000 1.080 440 F CB 0.687 39.569 39.000 -0.196 0.000 1.131 440 F HN 0.524 nan 8.300 nan 0.000 0.471 441 Y N 3.436 123.809 120.300 0.121 0.000 2.454 441 Y HA 0.475 5.025 4.550 0.001 0.000 0.345 441 Y C 0.232 176.214 175.900 0.137 0.000 0.970 441 Y CA -1.010 57.146 58.100 0.094 0.000 1.204 441 Y CB 0.834 39.313 38.460 0.031 0.000 1.122 441 Y HN 0.401 nan 8.280 nan 0.000 0.514 442 V N -0.169 119.882 119.914 0.229 0.000 2.834 442 V HA 0.800 4.920 4.120 0.001 0.000 0.313 442 V C -0.657 175.528 176.094 0.152 0.000 1.060 442 V CA -0.443 61.991 62.300 0.224 0.000 0.989 442 V CB 2.133 34.078 31.823 0.202 0.000 1.041 442 V HN 0.634 nan 8.190 nan 0.000 0.459 443 D N 0.082 120.562 120.400 0.132 0.000 2.683 443 D HA 0.653 5.294 4.640 0.001 0.000 0.246 443 D C -0.689 175.661 176.300 0.084 0.000 1.238 443 D CA 0.413 54.467 54.000 0.089 0.000 0.759 443 D CB 2.088 42.920 40.800 0.054 0.000 1.349 443 D HN 1.189 nan 8.370 nan 0.000 0.426 444 G N -0.302 108.543 108.800 0.075 0.000 2.667 444 G HA2 0.785 4.745 3.960 0.001 0.000 0.298 444 G HA3 0.785 4.745 3.960 0.001 0.000 0.298 444 G C -1.466 173.470 174.900 0.060 0.000 1.377 444 G CA -0.208 44.932 45.100 0.067 0.000 0.964 444 G HN 0.507 nan 8.290 nan 0.000 0.493 445 A N -0.102 122.749 122.820 0.051 0.000 2.384 445 A HA 1.016 5.336 4.320 0.001 0.000 0.312 445 A C -0.163 177.442 177.584 0.036 0.000 1.113 445 A CA -0.182 51.885 52.037 0.050 0.000 0.779 445 A CB 1.859 20.891 19.000 0.053 0.000 1.307 445 A HN 2.186 nan 8.150 nan 0.000 0.436 446 A N 1.086 123.924 122.820 0.030 0.000 2.449 446 A HA 0.660 4.981 4.320 0.001 0.000 0.302 446 A C -0.831 176.762 177.584 0.015 0.000 1.048 446 A CA -0.689 51.360 52.037 0.020 0.000 0.708 446 A CB 1.115 20.123 19.000 0.014 0.000 1.274 446 A HN 0.754 nan 8.150 nan 0.000 0.410 447 N N 1.658 120.365 118.700 0.012 0.000 2.469 447 N HA 0.052 4.792 4.740 0.001 0.000 0.239 447 N C 1.275 176.788 175.510 0.005 0.000 1.053 447 N CA -0.413 52.642 53.050 0.008 0.000 0.937 447 N CB 0.658 39.149 38.487 0.007 0.000 1.163 447 N HN 0.736 nan 8.380 nan 0.000 0.509 448 R N 2.095 122.597 120.500 0.003 0.000 2.170 448 R HA -0.183 4.157 4.340 0.001 0.000 0.242 448 R C 1.004 177.304 176.300 0.001 0.000 1.145 448 R CA 1.047 57.148 56.100 0.000 0.000 0.984 448 R CB -0.044 30.255 30.300 -0.001 0.000 0.869 448 R HN 0.440 nan 8.270 nan 0.000 0.455 449 E N 1.537 121.738 120.200 0.001 0.000 2.004 449 E HA -0.135 4.215 4.350 0.001 0.000 0.192 449 E C 2.106 178.708 176.600 0.002 0.000 0.987 449 E CA 2.369 58.770 56.400 0.001 0.000 0.822 449 E CB -0.174 29.527 29.700 0.001 0.000 0.779 449 E HN 0.428 nan 8.360 nan 0.000 0.458 450 T N -2.049 112.506 114.554 0.003 0.000 2.915 450 T HA -0.062 4.288 4.350 0.001 0.000 0.269 450 T C 0.902 175.605 174.700 0.005 0.000 1.071 450 T CA 1.268 63.370 62.100 0.004 0.000 1.132 450 T CB -0.106 68.765 68.868 0.004 0.000 0.878 450 T HN 0.155 nan 8.240 nan 0.000 0.479 451 K N -1.071 119.332 120.400 0.005 0.000 3.467 451 K HA -0.057 4.263 4.320 0.001 0.000 0.309 451 K C -0.662 175.943 176.600 0.008 0.000 1.350 451 K CA 0.355 56.645 56.287 0.006 0.000 0.934 451 K CB -2.200 30.303 32.500 0.005 0.000 1.312 451 K HN 0.387 nan 8.250 nan 0.000 0.461 452 L N -0.471 120.757 121.223 0.009 0.000 2.379 452 L HA 0.727 5.068 4.340 0.001 0.000 0.269 452 L C 1.281 178.158 176.870 0.013 0.000 1.084 452 L CA 0.481 55.327 54.840 0.010 0.000 0.802 452 L CB 1.117 43.181 42.059 0.009 0.000 1.175 452 L HN 0.250 nan 8.230 nan 0.000 0.448 453 G N 1.031 109.841 108.800 0.016 0.000 2.727 453 G HA2 0.720 4.680 3.960 0.001 0.000 0.289 453 G HA3 0.720 4.680 3.960 0.001 0.000 0.289 453 G C -1.601 173.311 174.900 0.020 0.000 1.418 453 G CA -0.515 44.597 45.100 0.020 0.000 0.818 453 G HN 0.357 nan 8.290 nan 0.000 0.486 454 K N -0.703 119.712 120.400 0.025 0.000 2.553 454 K HA 0.691 5.011 4.320 0.001 0.000 0.250 454 K C -0.561 176.059 176.600 0.033 0.000 0.953 454 K CA -0.228 56.072 56.287 0.022 0.000 0.800 454 K CB 2.205 34.713 32.500 0.013 0.000 1.243 454 K HN 0.883 nan 8.250 nan 0.000 0.435 455 A N 1.640 124.483 122.820 0.038 0.000 2.337 455 A HA 0.977 5.297 4.320 0.001 0.000 0.331 455 A C -0.396 177.206 177.584 0.031 0.000 1.137 455 A CA -0.207 51.864 52.037 0.057 0.000 0.807 455 A CB 1.522 20.574 19.000 0.087 0.000 1.250 455 A HN 0.755 nan 8.150 nan 0.000 0.468 456 G N -0.894 107.935 108.800 0.049 0.000 2.356 456 G HA2 0.592 4.552 3.960 0.001 0.000 0.294 456 G HA3 0.592 4.552 3.960 0.001 0.000 0.294 456 G C -1.441 173.512 174.900 0.088 0.000 1.423 456 G CA -0.029 45.053 45.100 -0.030 0.000 0.806 456 G HN 1.761 nan 8.290 nan 0.000 0.527 457 Y N -2.315 118.041 120.300 0.093 0.000 2.634 457 Y HA 0.884 5.434 4.550 0.001 0.000 0.340 457 Y C -0.978 174.947 175.900 0.041 0.000 1.058 457 Y CA -1.903 56.263 58.100 0.110 0.000 1.081 457 Y CB 1.736 40.329 38.460 0.222 0.000 1.295 457 Y HN 0.640 nan 8.280 nan 0.000 0.487 458 V N 1.458 121.561 119.914 0.315 0.000 2.760 458 V HA 0.679 4.799 4.120 0.001 0.000 0.309 458 V C -0.711 175.435 176.094 0.088 0.000 1.077 458 V CA -0.090 62.310 62.300 0.166 0.000 0.910 458 V CB 2.375 34.251 31.823 0.088 0.000 1.008 458 V HN 1.164 nan 8.190 nan 0.000 0.424 459 T N 0.984 115.495 114.554 -0.071 0.000 2.912 459 T HA 0.324 4.674 4.350 0.001 0.000 0.288 459 T C 0.980 175.640 174.700 -0.067 0.000 1.030 459 T CA -0.411 61.543 62.100 -0.243 0.000 1.020 459 T CB 1.500 69.973 68.868 -0.659 0.000 1.056 459 T HN 0.697 nan 8.240 nan 0.000 0.480 460 N N 1.893 120.590 118.700 -0.004 0.000 2.443 460 N HA -0.151 4.590 4.740 0.001 0.000 0.184 460 N C 1.148 176.651 175.510 -0.011 0.000 1.037 460 N CA 0.634 53.706 53.050 0.037 0.000 0.896 460 N CB -0.268 38.265 38.487 0.077 0.000 0.959 460 N HN 0.668 nan 8.380 nan 0.000 0.442 461 R N -0.508 119.961 120.500 -0.051 0.000 2.320 461 R HA 0.157 4.498 4.340 0.001 0.000 0.211 461 R C 0.780 177.058 176.300 -0.038 0.000 0.931 461 R CA 0.461 56.537 56.100 -0.040 0.000 1.071 461 R CB 0.160 30.434 30.300 -0.043 0.000 1.025 461 R HN 0.453 nan 8.270 nan 0.000 0.495 462 G N 1.227 110.002 108.800 -0.041 0.000 2.194 462 G HA2 -0.287 3.673 3.960 0.001 0.000 0.236 462 G HA3 -0.287 3.673 3.960 0.001 0.000 0.236 462 G C 0.087 174.976 174.900 -0.018 0.000 0.987 462 G CA -0.433 44.652 45.100 -0.025 0.000 0.635 462 G HN 0.261 nan 8.290 nan 0.000 0.520 463 R N 0.711 121.194 120.500 -0.028 0.000 2.582 463 R HA 0.571 4.911 4.340 0.001 0.000 0.271 463 R C 0.512 176.848 176.300 0.061 0.000 1.078 463 R CA 0.500 56.614 56.100 0.023 0.000 1.127 463 R CB 0.500 30.824 30.300 0.040 0.000 1.038 463 R HN 0.662 nan 8.270 nan 0.000 0.500 464 Q N 0.848 120.680 119.800 0.053 0.000 2.352 464 Q HA 0.420 4.761 4.340 0.001 0.000 0.270 464 Q C -1.683 174.196 176.000 -0.203 0.000 1.006 464 Q CA -1.103 54.681 55.803 -0.031 0.000 0.880 464 Q CB 2.266 30.983 28.738 -0.035 0.000 1.392 464 Q HN 0.418 nan 8.270 nan 0.000 0.401 465 K N 1.875 121.934 120.400 -0.567 0.000 2.422 465 K HA 0.699 5.020 4.320 0.001 0.000 0.251 465 K C -1.812 174.532 176.600 -0.428 0.000 0.933 465 K CA -0.810 55.145 56.287 -0.553 0.000 0.798 465 K CB 2.577 34.569 32.500 -0.846 0.000 1.238 465 K HN 0.544 nan 8.250 nan 0.000 0.428 466 V N 3.526 123.305 119.914 -0.224 0.000 2.577 466 V HA 0.376 4.496 4.120 0.001 0.000 0.303 466 V C -0.987 175.059 176.094 -0.080 0.000 1.042 466 V CA -0.874 61.346 62.300 -0.133 0.000 0.872 466 V CB 1.963 33.737 31.823 -0.082 0.000 0.998 466 V HN 0.520 nan 8.190 nan 0.000 0.423 467 V N 4.029 123.915 119.914 -0.046 0.000 2.378 467 V HA 0.412 4.532 4.120 0.001 0.000 0.288 467 V C 0.445 176.543 176.094 0.007 0.000 1.016 467 V CA -0.529 61.764 62.300 -0.011 0.000 0.840 467 V CB 2.264 34.096 31.823 0.015 0.000 0.994 467 V HN 1.020 nan 8.190 nan 0.000 0.431 468 T N 4.630 119.188 114.554 0.006 0.000 2.851 468 T HA 0.659 5.009 4.350 0.001 0.000 0.298 468 T C -0.539 174.173 174.700 0.021 0.000 0.977 468 T CA -0.341 61.766 62.100 0.012 0.000 1.126 468 T CB 0.484 69.357 68.868 0.008 0.000 0.916 468 T HN 0.227 nan 8.240 nan 0.000 0.529 469 L N 2.475 123.713 121.223 0.025 0.000 2.313 469 L HA 0.776 5.116 4.340 0.001 0.000 0.268 469 L C 0.636 177.519 176.870 0.021 0.000 1.010 469 L CA -0.781 54.075 54.840 0.028 0.000 0.814 469 L CB 2.009 44.089 42.059 0.036 0.000 1.304 469 L HN 0.757 nan 8.230 nan 0.000 0.441 470 T N -0.856 113.710 114.554 0.020 0.000 2.876 470 T HA 0.461 4.811 4.350 0.001 0.000 0.289 470 T C -0.836 173.873 174.700 0.015 0.000 1.014 470 T CA -0.138 61.972 62.100 0.015 0.000 0.986 470 T CB 0.558 69.434 68.868 0.014 0.000 1.021 470 T HN 0.698 nan 8.240 nan 0.000 0.458 471 D N 1.549 121.956 120.400 0.012 0.000 2.767 471 D HA -0.116 4.525 4.640 0.001 0.000 0.239 471 D C -0.157 176.149 176.300 0.011 0.000 1.103 471 D CA 1.516 55.522 54.000 0.010 0.000 0.710 471 D CB -0.818 39.989 40.800 0.010 0.000 1.084 471 D HN 0.539 nan 8.370 nan 0.000 0.435 472 T N -1.618 112.942 114.554 0.011 0.000 2.676 472 T HA 0.857 5.207 4.350 0.001 0.000 0.269 472 T C -0.424 174.278 174.700 0.004 0.000 0.952 472 T CA 0.435 62.541 62.100 0.011 0.000 1.040 472 T CB 1.543 70.422 68.868 0.018 0.000 1.352 472 T HN 0.258 nan 8.240 nan 0.000 0.554 473 T N -0.986 113.567 114.554 -0.001 0.000 2.864 473 T HA 0.426 4.777 4.350 0.001 0.000 0.299 473 T C 0.666 175.355 174.700 -0.018 0.000 1.166 473 T CA -0.722 61.367 62.100 -0.018 0.000 1.007 473 T CB 1.192 70.036 68.868 -0.040 0.000 1.219 473 T HN 0.534 nan 8.240 nan 0.000 0.506 474 N N 0.328 119.012 118.700 -0.028 0.000 2.036 474 N HA -0.176 4.565 4.740 0.001 0.000 0.195 474 N C 1.775 177.264 175.510 -0.035 0.000 1.037 474 N CA 1.858 54.898 53.050 -0.016 0.000 0.855 474 N CB -0.273 38.206 38.487 -0.012 0.000 1.033 474 N HN 0.612 nan 8.380 nan 0.000 0.423 475 Q N 0.705 120.422 119.800 -0.139 0.000 2.124 475 Q HA -0.055 4.285 4.340 0.001 0.000 0.202 475 Q C 1.697 177.683 176.000 -0.022 0.000 0.977 475 Q CA 1.235 56.886 55.803 -0.253 0.000 0.850 475 Q CB 0.007 28.219 28.738 -0.876 0.000 0.901 475 Q HN 0.320 nan 8.270 nan 0.000 0.429 476 K N -0.199 120.194 120.400 -0.012 0.000 2.001 476 K HA -0.101 4.219 4.320 0.001 0.000 0.208 476 K C 2.296 178.938 176.600 0.069 0.000 1.048 476 K CA 1.706 58.023 56.287 0.051 0.000 0.932 476 K CB -0.354 32.164 32.500 0.029 0.000 0.715 476 K HN 0.452 nan 8.250 nan 0.000 0.437 477 T N -0.907 113.678 114.554 0.053 0.000 2.803 477 T HA -0.191 4.159 4.350 0.001 0.000 0.269 477 T C 1.861 176.616 174.700 0.091 0.000 1.052 477 T CA 1.564 63.704 62.100 0.066 0.000 1.136 477 T CB -0.123 68.776 68.868 0.051 0.000 0.864 477 T HN 0.192 nan 8.240 nan 0.000 0.467 478 E N 0.470 120.729 120.200 0.099 0.000 2.112 478 E HA 0.180 4.530 4.350 0.001 0.000 0.190 478 E C 2.110 178.800 176.600 0.151 0.000 0.979 478 E CA 0.389 56.865 56.400 0.127 0.000 0.814 478 E CB -0.303 29.481 29.700 0.140 0.000 0.762 478 E HN 0.501 nan 8.360 nan 0.000 0.460 479 L N 0.526 121.850 121.223 0.168 0.000 2.056 479 L HA -0.193 4.147 4.340 0.001 0.000 0.207 479 L C 2.486 179.440 176.870 0.140 0.000 1.078 479 L CA 0.901 55.830 54.840 0.148 0.000 0.749 479 L CB -0.323 41.828 42.059 0.153 0.000 0.901 479 L HN 0.220 nan 8.230 nan 0.000 0.433 480 Q N -0.324 119.558 119.800 0.137 0.000 2.152 480 Q HA -0.243 4.098 4.340 0.001 0.000 0.206 480 Q C 2.318 178.447 176.000 0.215 0.000 0.985 480 Q CA 1.898 57.808 55.803 0.178 0.000 0.863 480 Q CB -0.311 28.509 28.738 0.137 0.000 0.904 480 Q HN 0.576 nan 8.270 nan 0.000 0.422 481 A N 0.822 123.745 122.820 0.173 0.000 1.873 481 A HA -0.124 4.196 4.320 0.001 0.000 0.215 481 A C 2.156 179.851 177.584 0.185 0.000 1.186 481 A CA 0.965 53.113 52.037 0.185 0.000 0.616 481 A CB -0.676 18.420 19.000 0.161 0.000 0.823 481 A HN 0.304 nan 8.150 nan 0.000 0.442 482 I N -1.632 119.026 120.570 0.146 0.000 2.248 482 I HA -0.312 3.859 4.170 0.001 0.000 0.248 482 I C 2.469 178.649 176.117 0.104 0.000 1.107 482 I CA 1.880 63.238 61.300 0.096 0.000 1.373 482 I CB -0.373 37.672 38.000 0.075 0.000 1.055 482 I HN 0.555 nan 8.210 nan 0.000 0.418 483 Y N 1.125 121.437 120.300 0.020 0.000 2.314 483 Y HA -0.135 4.416 4.550 0.000 0.000 0.293 483 Y C 2.206 178.120 175.900 0.024 0.000 1.129 483 Y CA 1.248 59.350 58.100 0.003 0.000 1.201 483 Y CB -0.162 38.308 38.460 0.016 0.000 0.999 483 Y HN 0.037 nan 8.280 nan 0.000 0.541 484 L N -0.707 120.540 121.223 0.039 0.000 2.027 484 L HA -0.181 4.160 4.340 0.001 0.000 0.206 484 L C 2.692 179.569 176.870 0.012 0.000 1.074 484 L CA 1.210 56.084 54.840 0.056 0.000 0.745 484 L CB -0.813 41.422 42.059 0.292 0.000 0.898 484 L HN 0.322 nan 8.230 nan 0.000 0.433 485 A N 0.018 122.817 122.820 -0.035 0.000 1.877 485 A HA -0.191 4.130 4.320 0.001 0.000 0.216 485 A C 2.182 179.376 177.584 -0.651 0.000 1.186 485 A CA 1.397 53.163 52.037 -0.451 0.000 0.620 485 A CB -0.715 18.086 19.000 -0.331 0.000 0.822 485 A HN 0.374 nan 8.150 nan 0.000 0.443 486 L N -1.157 119.834 121.223 -0.387 0.000 2.046 486 L HA -0.263 4.078 4.340 0.001 0.000 0.208 486 L C 2.896 179.576 176.870 -0.316 0.000 1.077 486 L CA 1.735 56.373 54.840 -0.336 0.000 0.747 486 L CB -0.650 41.296 42.059 -0.190 0.000 0.896 486 L HN 0.492 nan 8.230 nan 0.000 0.432 487 Q N -0.197 119.398 119.800 -0.341 0.000 2.135 487 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 487 Q C 0.859 176.753 176.000 -0.177 0.000 0.981 487 Q CA 1.653 57.280 55.803 -0.293 0.000 0.856 487 Q CB 0.132 28.640 28.738 -0.382 0.000 0.902 487 Q HN 0.466 nan 8.270 nan 0.000 0.425 488 D N -0.684 119.614 120.400 -0.171 0.000 2.395 488 D HA 0.055 4.695 4.640 0.001 0.000 0.213 488 D C -0.178 176.084 176.300 -0.063 0.000 1.110 488 D CA 0.142 54.112 54.000 -0.050 0.000 0.835 488 D CB 0.445 41.313 40.800 0.114 0.000 0.965 488 D HN 0.112 nan 8.370 nan 0.000 0.505 489 S N -1.021 114.528 115.700 -0.252 0.000 2.722 489 S HA 0.735 5.205 4.470 0.001 0.000 0.292 489 S C 0.854 175.384 174.600 -0.117 0.000 1.135 489 S CA -0.789 57.270 58.200 -0.236 0.000 1.003 489 S CB 2.057 64.879 63.200 -0.631 0.000 1.067 489 S HN 0.043 nan 8.310 nan 0.000 0.546 490 G N -0.151 108.616 108.800 -0.055 0.000 2.485 490 G HA2 0.372 4.332 3.960 0.001 0.000 0.260 490 G HA3 0.372 4.332 3.960 0.001 0.000 0.260 490 G C 0.399 175.269 174.900 -0.050 0.000 1.459 490 G CA -0.637 44.444 45.100 -0.032 0.000 1.060 490 G HN 0.525 nan 8.290 nan 0.000 0.546 491 L N 0.032 121.239 121.223 -0.027 0.000 2.291 491 L HA 0.171 4.512 4.340 0.001 0.000 0.214 491 L C 1.313 178.169 176.870 -0.022 0.000 1.120 491 L CA 1.041 55.867 54.840 -0.024 0.000 0.799 491 L CB -0.624 41.430 42.059 -0.008 0.000 0.925 491 L HN 0.472 nan 8.230 nan 0.000 0.446 492 E N -1.306 118.883 120.200 -0.018 0.000 2.227 492 E HA 0.612 4.962 4.350 0.001 0.000 0.268 492 E C -1.259 175.327 176.600 -0.023 0.000 0.907 492 E CA -0.509 55.885 56.400 -0.010 0.000 0.786 492 E CB 3.117 32.820 29.700 0.005 0.000 1.191 492 E HN -0.212 nan 8.360 nan 0.000 0.411 493 V N 2.248 122.148 119.914 -0.023 0.000 2.950 493 V HA 0.251 4.371 4.120 0.001 0.000 0.295 493 V C -1.892 174.207 176.094 0.009 0.000 1.297 493 V CA -0.784 61.488 62.300 -0.047 0.000 0.962 493 V CB 2.259 33.951 31.823 -0.217 0.000 1.081 493 V HN 0.660 nan 8.190 nan 0.000 0.432 494 N N 6.094 124.829 118.700 0.058 0.000 2.421 494 N HA 0.634 5.375 4.740 0.001 0.000 0.285 494 N C -1.000 174.537 175.510 0.044 0.000 1.027 494 N CA -0.175 52.939 53.050 0.107 0.000 0.918 494 N CB 2.174 40.729 38.487 0.113 0.000 1.152 494 N HN 0.624 nan 8.380 nan 0.000 0.485 495 I N 1.545 122.118 120.570 0.004 0.000 2.465 495 I HA 0.325 4.495 4.170 0.001 0.000 0.291 495 I C -0.429 175.642 176.117 -0.078 0.000 1.014 495 I CA -1.012 60.262 61.300 -0.043 0.000 1.093 495 I CB 2.178 40.139 38.000 -0.065 0.000 1.267 495 I HN -0.026 nan 8.210 nan 0.000 0.431 496 V N 4.661 124.492 119.914 -0.138 0.000 2.384 496 V HA 0.425 4.545 4.120 0.001 0.000 0.287 496 V C 0.076 176.155 176.094 -0.025 0.000 1.020 496 V CA -0.322 61.907 62.300 -0.119 0.000 0.850 496 V CB 1.677 33.349 31.823 -0.253 0.000 0.987 496 V HN 0.797 nan 8.190 nan 0.000 0.436 497 T N 1.749 116.303 114.554 0.000 0.000 2.942 497 T HA 0.423 4.773 4.350 0.001 0.000 0.289 497 T C 0.301 174.970 174.700 -0.051 0.000 1.044 497 T CA -0.357 61.766 62.100 0.038 0.000 1.023 497 T CB 1.610 70.540 68.868 0.102 0.000 1.123 497 T HN 0.904 nan 8.240 nan 0.000 0.512 498 D N 0.394 120.768 120.400 -0.044 0.000 2.395 498 D HA 0.182 4.822 4.640 0.001 0.000 0.213 498 D C 0.344 176.805 176.300 0.268 0.000 1.110 498 D CA -0.218 53.681 54.000 -0.168 0.000 0.835 498 D CB 0.191 40.863 40.800 -0.213 0.000 0.965 498 D HN 0.242 nan 8.370 nan 0.000 0.505 499 S N 0.058 115.958 115.700 0.333 0.000 2.420 499 S HA 0.160 4.630 4.470 0.001 0.000 0.313 499 S C 0.956 175.738 174.600 0.304 0.000 1.079 499 S CA -0.557 57.840 58.200 0.329 0.000 1.104 499 S CB 1.176 64.522 63.200 0.243 0.000 0.969 499 S HN 0.127 nan 8.310 nan 0.000 0.471 500 Q N 3.287 123.205 119.800 0.195 0.000 2.050 500 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 500 Q C 1.264 177.272 176.000 0.013 0.000 0.980 500 Q CA 1.824 57.585 55.803 -0.070 0.000 0.840 500 Q CB -0.401 28.226 28.738 -0.186 0.000 0.898 500 Q HN 0.977 nan 8.270 nan 0.000 0.424 501 Y N 1.360 121.658 120.300 -0.003 0.000 2.030 501 Y HA -0.395 4.155 4.550 0.001 0.000 0.272 501 Y C 2.215 178.131 175.900 0.027 0.000 1.185 501 Y CA 2.002 60.114 58.100 0.020 0.000 1.120 501 Y CB -0.587 37.900 38.460 0.045 0.000 0.955 501 Y HN 0.104 nan 8.280 nan 0.000 0.495 502 A N -0.016 122.828 122.820 0.040 0.000 1.855 502 A HA -0.143 4.178 4.320 0.001 0.000 0.215 502 A C 2.216 179.755 177.584 -0.076 0.000 1.191 502 A CA 1.563 53.564 52.037 -0.060 0.000 0.613 502 A CB -1.352 17.716 19.000 0.113 0.000 0.829 502 A HN 0.612 nan 8.150 nan 0.000 0.442 503 L N 0.377 121.594 121.223 -0.010 0.000 2.043 503 L HA -0.090 4.250 4.340 0.001 0.000 0.212 503 L C 2.271 179.096 176.870 -0.076 0.000 1.075 503 L CA 2.567 57.389 54.840 -0.030 0.000 0.752 503 L CB -1.024 41.018 42.059 -0.027 0.000 0.891 503 L HN 0.286 nan 8.230 nan 0.000 0.432 504 G N -0.274 108.449 108.800 -0.129 0.000 2.404 504 G HA2 -0.224 3.736 3.960 0.001 0.000 0.215 504 G HA3 -0.224 3.736 3.960 0.001 0.000 0.215 504 G C 1.619 176.534 174.900 0.025 0.000 1.174 504 G CA 1.103 46.133 45.100 -0.117 0.000 0.780 504 G HN 0.491 nan 8.290 nan 0.000 0.537 505 I N 0.476 120.983 120.570 -0.106 0.000 2.179 505 I HA -0.151 4.019 4.170 0.001 0.000 0.242 505 I C 2.649 178.780 176.117 0.023 0.000 1.088 505 I CA 1.036 62.281 61.300 -0.093 0.000 1.357 505 I CB -0.161 37.613 38.000 -0.377 0.000 1.051 505 I HN 0.148 nan 8.210 nan 0.000 0.409 506 I N -0.263 120.315 120.570 0.014 0.000 2.406 506 I HA -0.227 3.944 4.170 0.001 0.000 0.249 506 I C 2.574 178.807 176.117 0.194 0.000 1.122 506 I CA 0.888 62.244 61.300 0.094 0.000 1.431 506 I CB -0.429 37.601 38.000 0.050 0.000 1.087 506 I HN 0.287 nan 8.210 nan 0.000 0.424 507 Q N 0.767 120.683 119.800 0.193 0.000 2.152 507 Q HA -0.206 4.135 4.340 0.001 0.000 0.206 507 Q C 2.096 178.326 176.000 0.384 0.000 0.985 507 Q CA 1.838 57.811 55.803 0.284 0.000 0.863 507 Q CB -0.167 28.740 28.738 0.281 0.000 0.904 507 Q HN 0.560 nan 8.270 nan 0.000 0.422 508 A N 0.073 123.148 122.820 0.424 0.000 2.278 508 A HA -0.012 4.308 4.320 0.001 0.000 0.212 508 A C 0.203 177.935 177.584 0.246 0.000 1.213 508 A CA 0.045 52.265 52.037 0.304 0.000 0.840 508 A CB 0.029 19.252 19.000 0.372 0.000 0.866 508 A HN 0.429 nan 8.150 nan 0.000 0.489 509 Q N -1.294 118.620 119.800 0.189 0.000 2.470 509 Q HA -0.116 4.225 4.340 0.001 0.000 0.294 509 Q C -2.338 173.675 176.000 0.021 0.000 1.356 509 Q CA 0.403 56.206 55.803 0.000 0.000 0.805 509 Q CB -1.810 26.879 28.738 -0.082 0.000 1.157 509 Q HN 0.600 nan 8.270 nan 0.000 0.431 510 P HA -0.032 nan 4.420 nan 0.000 0.269 510 P C 0.029 177.402 177.300 0.122 0.000 1.209 510 P CA 0.662 63.827 63.100 0.108 0.000 0.776 510 P CB 0.704 32.476 31.700 0.120 0.000 0.876 511 D N -0.165 120.231 120.400 -0.006 0.000 2.500 511 D HA 0.046 4.686 4.640 0.001 0.000 0.218 511 D C -0.090 176.103 176.300 -0.179 0.000 1.140 511 D CA 0.307 54.225 54.000 -0.137 0.000 0.830 511 D CB 0.212 40.778 40.800 -0.390 0.000 1.055 511 D HN 0.418 nan 8.370 nan 0.000 0.512 512 Q N -0.291 119.461 119.800 -0.080 0.000 2.421 512 Q HA 0.696 5.036 4.340 0.001 0.000 0.280 512 Q C -1.192 174.828 176.000 0.034 0.000 1.085 512 Q CA -1.014 54.757 55.803 -0.054 0.000 0.807 512 Q CB 2.654 31.353 28.738 -0.065 0.000 1.405 512 Q HN 0.011 nan 8.270 nan 0.000 0.419 513 S N -0.039 115.691 115.700 0.050 0.000 2.550 513 S HA 0.242 4.712 4.470 0.001 0.000 0.270 513 S C -0.388 174.252 174.600 0.066 0.000 1.145 513 S CA -0.540 57.749 58.200 0.149 0.000 0.852 513 S CB 1.649 65.041 63.200 0.320 0.000 1.119 513 S HN 0.725 nan 8.310 nan 0.000 0.465 514 E N 1.075 121.293 120.200 0.030 0.000 2.268 514 E HA 0.019 4.369 4.350 0.001 0.000 0.195 514 E C 0.296 176.920 176.600 0.039 0.000 0.995 514 E CA 0.605 57.009 56.400 0.005 0.000 0.836 514 E CB 0.181 29.859 29.700 -0.036 0.000 0.763 514 E HN 0.435 nan 8.360 nan 0.000 0.491 515 S N 0.259 116.022 115.700 0.105 0.000 2.457 515 S HA 0.068 4.538 4.470 0.001 0.000 0.289 515 S C 0.760 175.377 174.600 0.028 0.000 1.163 515 S CA -0.613 57.642 58.200 0.093 0.000 1.078 515 S CB 1.404 64.714 63.200 0.183 0.000 0.987 515 S HN 0.030 nan 8.310 nan 0.000 0.482 516 E N 4.176 124.370 120.200 -0.009 0.000 2.106 516 E HA -0.089 4.261 4.350 0.001 0.000 0.192 516 E C 1.624 178.159 176.600 -0.108 0.000 0.984 516 E CA 1.232 57.602 56.400 -0.049 0.000 0.806 516 E CB -0.381 29.292 29.700 -0.046 0.000 0.750 516 E HN 0.693 nan 8.360 nan 0.000 0.458 517 L N -0.159 120.998 121.223 -0.111 0.000 1.990 517 L HA -0.170 4.170 4.340 0.001 0.000 0.213 517 L C 2.256 178.995 176.870 -0.218 0.000 1.072 517 L CA 1.744 56.462 54.840 -0.204 0.000 0.755 517 L CB -0.727 41.267 42.059 -0.109 0.000 0.889 517 L HN 0.127 nan 8.230 nan 0.000 0.432 518 V N 0.000 119.847 119.914 -0.112 0.000 2.515 518 V HA -0.229 3.892 4.120 0.001 0.000 0.250 518 V C 2.394 178.426 176.094 -0.102 0.000 1.058 518 V CA 1.613 63.841 62.300 -0.119 0.000 1.064 518 V CB -0.989 30.748 31.823 -0.143 0.000 0.675 518 V HN 0.504 nan 8.190 nan 0.000 0.461 519 N N 0.348 118.998 118.700 -0.082 0.000 2.084 519 N HA -0.196 4.545 4.740 0.001 0.000 0.190 519 N C 1.979 177.430 175.510 -0.097 0.000 1.030 519 N CA 1.590 54.593 53.050 -0.078 0.000 0.849 519 N CB -0.247 38.201 38.487 -0.065 0.000 1.012 519 N HN 0.609 nan 8.380 nan 0.000 0.423 520 Q N 0.496 120.201 119.800 -0.158 0.000 2.050 520 Q HA -0.012 4.328 4.340 0.001 0.000 0.202 520 Q C 2.247 178.222 176.000 -0.042 0.000 0.980 520 Q CA 0.923 56.636 55.803 -0.151 0.000 0.840 520 Q CB -0.103 28.365 28.738 -0.450 0.000 0.898 520 Q HN 0.381 nan 8.270 nan 0.000 0.424 521 I N 0.694 121.191 120.570 -0.122 0.000 2.194 521 I HA -0.330 3.840 4.170 0.001 0.000 0.246 521 I C 2.200 178.288 176.117 -0.048 0.000 1.093 521 I CA 1.306 62.620 61.300 0.023 0.000 1.355 521 I CB -0.336 37.647 38.000 -0.028 0.000 1.046 521 I HN 0.254 nan 8.210 nan 0.000 0.413 522 I N 0.287 120.807 120.570 -0.084 0.000 2.286 522 I HA -0.299 3.872 4.170 0.001 0.000 0.248 522 I C 2.616 178.671 176.117 -0.103 0.000 1.115 522 I CA 1.389 62.618 61.300 -0.118 0.000 1.392 522 I CB -0.446 37.516 38.000 -0.063 0.000 1.065 522 I HN 0.326 nan 8.210 nan 0.000 0.418 523 E N 0.642 120.815 120.200 -0.045 0.000 2.031 523 E HA -0.269 4.082 4.350 0.001 0.000 0.193 523 E C 2.254 178.847 176.600 -0.011 0.000 0.994 523 E CA 1.221 57.615 56.400 -0.010 0.000 0.800 523 E CB 0.098 29.808 29.700 0.017 0.000 0.752 523 E HN 0.366 nan 8.360 nan 0.000 0.447 524 Q N 0.532 120.336 119.800 0.007 0.000 2.062 524 Q HA -0.204 4.136 4.340 0.001 0.000 0.209 524 Q C 2.493 178.434 176.000 -0.099 0.000 0.996 524 Q CA 1.367 57.156 55.803 -0.023 0.000 0.859 524 Q CB -0.653 28.093 28.738 0.014 0.000 0.920 524 Q HN 0.406 nan 8.270 nan 0.000 0.415 525 L N -0.059 121.047 121.223 -0.196 0.000 2.079 525 L HA -0.195 4.146 4.340 0.001 0.000 0.210 525 L C 2.388 179.096 176.870 -0.270 0.000 1.081 525 L CA 0.910 55.537 54.840 -0.355 0.000 0.752 525 L CB -0.399 41.184 42.059 -0.793 0.000 0.896 525 L HN 0.202 nan 8.230 nan 0.000 0.433 526 I N -0.625 119.850 120.570 -0.158 0.000 2.439 526 I HA -0.238 3.932 4.170 0.001 0.000 0.251 526 I C 2.331 178.486 176.117 0.064 0.000 1.139 526 I CA 1.076 62.413 61.300 0.061 0.000 1.438 526 I CB -0.251 37.874 38.000 0.208 0.000 1.085 526 I HN 0.184 nan 8.210 nan 0.000 0.427 527 K N 0.763 121.176 120.400 0.021 0.000 2.280 527 K HA -0.059 4.261 4.320 0.001 0.000 0.202 527 K C 0.649 177.251 176.600 0.004 0.000 1.047 527 K CA 0.696 56.994 56.287 0.019 0.000 0.942 527 K CB 0.032 32.535 32.500 0.004 0.000 0.739 527 K HN 0.192 nan 8.250 nan 0.000 0.457 528 K N 0.861 121.252 120.400 -0.015 0.000 2.107 528 K HA 0.062 4.382 4.320 0.001 0.000 0.251 528 K C 0.905 177.514 176.600 0.014 0.000 1.012 528 K CA 0.054 56.330 56.287 -0.018 0.000 0.920 528 K CB 0.994 33.466 32.500 -0.047 0.000 1.033 528 K HN -0.079 nan 8.250 nan 0.000 0.478 529 E N 1.163 121.371 120.200 0.013 0.000 2.201 529 E HA 0.061 4.412 4.350 0.001 0.000 0.193 529 E C -0.253 176.371 176.600 0.041 0.000 0.957 529 E CA 0.973 57.390 56.400 0.028 0.000 0.858 529 E CB 0.554 30.265 29.700 0.018 0.000 0.816 529 E HN 0.359 nan 8.360 nan 0.000 0.475 530 K N 0.221 120.640 120.400 0.033 0.000 2.501 530 K HA 0.491 4.811 4.320 0.001 0.000 0.252 530 K C -1.319 175.309 176.600 0.047 0.000 0.934 530 K CA -0.469 55.849 56.287 0.051 0.000 0.797 530 K CB 3.098 35.624 32.500 0.043 0.000 1.270 530 K HN -0.238 nan 8.250 nan 0.000 0.431 531 V N 2.579 122.541 119.914 0.081 0.000 2.760 531 V HA 0.378 4.498 4.120 0.001 0.000 0.309 531 V C -1.593 174.594 176.094 0.156 0.000 1.077 531 V CA -0.976 61.367 62.300 0.072 0.000 0.910 531 V CB 1.754 33.596 31.823 0.032 0.000 1.008 531 V HN 0.755 nan 8.190 nan 0.000 0.424 532 Y N 5.005 125.306 120.300 0.001 0.000 2.326 532 Y HA 0.661 5.212 4.550 0.000 0.000 0.329 532 Y C -1.254 174.650 175.900 0.008 0.000 0.973 532 Y CA -0.957 57.153 58.100 0.015 0.000 1.162 532 Y CB 1.447 39.912 38.460 0.009 0.000 1.147 532 Y HN 0.522 nan 8.280 nan 0.000 0.456 533 L N 6.289 127.269 121.223 -0.405 0.000 2.257 533 L HA 0.737 5.077 4.340 0.001 0.000 0.290 533 L C -0.324 176.212 176.870 -0.558 0.000 1.044 533 L CA -0.259 54.382 54.840 -0.332 0.000 0.810 533 L CB 0.403 42.375 42.059 -0.145 0.000 1.193 533 L HN 0.872 nan 8.230 nan 0.000 0.425 534 A N 4.847 127.447 122.820 -0.366 0.000 2.337 534 A HA 0.654 4.974 4.320 0.001 0.000 0.331 534 A C -1.505 176.093 177.584 0.024 0.000 1.137 534 A CA -0.570 51.345 52.037 -0.203 0.000 0.807 534 A CB 1.111 20.092 19.000 -0.033 0.000 1.250 534 A HN 0.754 nan 8.150 nan 0.000 0.468 535 W N 1.470 122.719 121.300 -0.085 0.000 2.719 535 W HA 0.624 5.285 4.660 0.000 0.000 0.352 535 W C -1.010 175.505 176.519 -0.006 0.000 1.085 535 W CA -0.365 56.953 57.345 -0.045 0.000 1.187 535 W CB 1.838 31.261 29.460 -0.061 0.000 1.417 535 W HN 0.950 nan 8.180 nan 0.000 0.557 536 V N 2.051 121.172 119.914 -1.321 0.000 3.012 536 V HA 0.654 4.774 4.120 0.001 0.000 0.307 536 V C -2.689 172.200 176.094 -2.007 0.000 1.166 536 V CA -2.718 58.743 62.300 -1.397 0.000 0.974 536 V CB 1.599 33.089 31.823 -0.554 0.000 1.040 536 V HN 0.548 nan 8.190 nan 0.000 0.428 537 P HA 0.303 nan 4.420 nan 0.000 0.268 537 P C -0.037 177.033 177.300 -0.384 0.000 1.204 537 P CA 0.589 63.317 63.100 -0.621 0.000 0.768 537 P CB 1.020 32.626 31.700 -0.157 0.000 0.842 538 A N 3.676 126.346 122.820 -0.250 0.000 2.287 538 A HA 0.293 4.614 4.320 0.001 0.000 0.273 538 A C 0.387 177.781 177.584 -0.317 0.000 1.091 538 A CA -0.376 51.419 52.037 -0.403 0.000 0.817 538 A CB -0.564 18.081 19.000 -0.592 0.000 1.069 538 A HN 0.797 nan 8.150 nan 0.000 0.492 539 H N 0.035 119.085 119.070 -0.033 0.000 2.672 539 H HA -0.101 4.455 4.556 0.001 0.000 0.325 539 H C -0.201 175.111 175.328 -0.028 0.000 1.158 539 H CA 1.192 57.227 56.048 -0.023 0.000 1.134 539 H CB -1.290 28.469 29.762 -0.005 0.000 1.553 539 H HN 0.734 nan 8.280 nan 0.000 0.419 540 K N -0.587 119.813 120.400 -0.000 0.000 2.553 540 K HA 0.217 4.538 4.320 0.001 0.000 0.205 540 K C 1.545 178.127 176.600 -0.030 0.000 1.168 540 K CA 0.320 56.600 56.287 -0.012 0.000 1.043 540 K CB 1.418 33.891 32.500 -0.044 0.000 0.967 540 K HN 0.494 nan 8.250 nan 0.000 0.585 541 G N 2.294 111.073 108.800 -0.036 0.000 2.189 541 G HA2 -0.297 3.663 3.960 0.001 0.000 0.267 541 G HA3 -0.297 3.663 3.960 0.001 0.000 0.267 541 G C 0.367 175.224 174.900 -0.073 0.000 0.975 541 G CA 0.281 45.354 45.100 -0.045 0.000 0.644 541 G HN 0.293 nan 8.290 nan 0.000 0.537 542 I N 1.703 122.220 120.570 -0.088 0.000 2.775 542 I HA 0.358 4.529 4.170 0.001 0.000 0.290 542 I C 1.408 177.433 176.117 -0.155 0.000 1.203 542 I CA 1.008 62.244 61.300 -0.106 0.000 1.433 542 I CB 0.629 38.564 38.000 -0.109 0.000 1.354 542 I HN 0.199 nan 8.210 nan 0.000 0.579 543 G N 3.392 112.075 108.800 -0.194 0.000 2.417 543 G HA2 0.492 4.452 3.960 0.001 0.000 0.334 543 G HA3 0.492 4.452 3.960 0.001 0.000 0.334 543 G C 0.460 174.947 174.900 -0.688 0.000 1.150 543 G CA -0.603 44.296 45.100 -0.336 0.000 0.923 543 G HN 0.835 nan 8.290 nan 0.000 0.485 544 G N 0.089 108.030 108.800 -1.431 0.000 3.591 544 G HA2 -0.007 3.954 3.960 0.001 0.000 0.282 544 G HA3 -0.007 3.954 3.960 0.001 0.000 0.282 544 G C 1.008 175.637 174.900 -0.452 0.000 1.238 544 G CA -0.112 44.536 45.100 -0.753 0.000 0.993 544 G HN 0.649 nan 8.290 nan 0.000 0.542 545 N N 0.864 119.369 118.700 -0.324 0.000 2.223 545 N HA -0.139 4.601 4.740 0.001 0.000 0.185 545 N C 1.743 177.195 175.510 -0.096 0.000 1.016 545 N CA 1.249 54.251 53.050 -0.080 0.000 0.863 545 N CB 0.003 38.449 38.487 -0.068 0.000 0.983 545 N HN 0.569 nan 8.380 nan 0.000 0.429 546 E N 0.123 120.246 120.200 -0.129 0.000 2.077 546 E HA -0.219 4.132 4.350 0.001 0.000 0.193 546 E C 1.776 178.335 176.600 -0.068 0.000 0.989 546 E CA 1.017 57.365 56.400 -0.087 0.000 0.800 546 E CB 0.127 29.773 29.700 -0.088 0.000 0.746 546 E HN 0.311 nan 8.360 nan 0.000 0.452 547 Q N 0.092 119.836 119.800 -0.093 0.000 2.002 547 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 547 Q C 2.339 178.323 176.000 -0.027 0.000 0.988 547 Q CA 2.106 57.871 55.803 -0.064 0.000 0.843 547 Q CB -0.469 28.218 28.738 -0.084 0.000 0.908 547 Q HN 0.330 nan 8.270 nan 0.000 0.420 548 V N 0.136 120.046 119.914 -0.006 0.000 2.392 548 V HA -0.252 3.868 4.120 0.001 0.000 0.249 548 V C 2.022 178.125 176.094 0.016 0.000 1.059 548 V CA 2.156 64.471 62.300 0.026 0.000 1.051 548 V CB -0.884 30.985 31.823 0.077 0.000 0.658 548 V HN 0.382 nan 8.190 nan 0.000 0.455 549 D N 0.994 121.396 120.400 0.003 0.000 2.097 549 D HA -0.227 4.413 4.640 0.001 0.000 0.195 549 D C 2.146 178.459 176.300 0.021 0.000 0.989 549 D CA 1.816 55.823 54.000 0.012 0.000 0.827 549 D CB -0.001 40.798 40.800 -0.003 0.000 0.966 549 D HN 0.513 nan 8.370 nan 0.000 0.456 550 K N -0.122 120.283 120.400 0.008 0.000 2.152 550 K HA -0.167 4.153 4.320 0.001 0.000 0.206 550 K C 2.147 178.749 176.600 0.003 0.000 1.048 550 K CA 0.618 56.908 56.287 0.006 0.000 0.933 550 K CB -0.028 32.469 32.500 -0.006 0.000 0.721 550 K HN 0.124 nan 8.250 nan 0.000 0.447 551 L N 0.406 121.629 121.223 -0.001 0.000 2.095 551 L HA -0.095 4.246 4.340 0.001 0.000 0.204 551 L C 2.055 178.922 176.870 -0.005 0.000 1.080 551 L CA 1.128 55.963 54.840 -0.008 0.000 0.759 551 L CB -0.056 41.994 42.059 -0.016 0.000 0.914 551 L HN 0.064 nan 8.230 nan 0.000 0.439 552 V N -4.986 114.932 119.914 0.006 0.000 3.129 552 V HA 0.096 4.217 4.120 0.001 0.000 0.259 552 V C 1.229 177.334 176.094 0.019 0.000 1.116 552 V CA 0.635 62.942 62.300 0.012 0.000 1.127 552 V CB -0.625 31.213 31.823 0.025 0.000 0.742 552 V HN 0.309 nan 8.190 nan 0.000 0.474 553 S N 1.908 117.621 115.700 0.022 0.000 4.120 553 S HA 0.637 5.108 4.470 0.001 0.000 0.196 553 S C 1.110 175.717 174.600 0.012 0.000 1.447 553 S CA 0.405 58.619 58.200 0.023 0.000 0.939 553 S CB 0.313 63.533 63.200 0.033 0.000 1.496 553 S HN 0.796 nan 8.310 nan 0.000 0.460 554 A N 1.353 124.178 122.820 0.008 0.000 2.415 554 A HA 0.630 4.950 4.320 0.001 0.000 0.248 554 A C 0.963 178.550 177.584 0.005 0.000 1.299 554 A CA -0.069 51.970 52.037 0.004 0.000 0.899 554 A CB 0.044 19.044 19.000 0.000 0.000 0.997 554 A HN 0.643 nan 8.150 nan 0.000 0.506 555 G N 0.000 108.805 108.800 0.009 0.000 5.446 555 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 555 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 555 G CA 0.000 45.105 45.100 0.008 0.000 0.502 555 G HN 0.000 nan 8.290 nan 0.000 0.925