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 1jlb_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 TIPSINNXXX XIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI CQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX 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 LVSA 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 0.000 177.378 177.300 0.130 0.000 1.155 1 P CA 0.000 63.160 63.100 0.100 0.000 0.800 1 P CB 0.000 31.762 31.700 0.103 0.000 0.726 2 I N -0.277 120.366 120.570 0.121 0.000 3.021 2 I HA 0.464 4.651 4.170 0.030 0.000 0.303 2 I C 0.698 176.895 176.117 0.133 0.000 1.044 2 I CA -0.295 61.087 61.300 0.137 0.000 1.266 2 I CB 1.225 39.296 38.000 0.118 0.000 1.447 2 I HN 0.166 nan 8.210 nan 0.000 0.593 3 S N 2.731 118.519 115.700 0.147 0.000 2.600 3 S HA 0.543 5.031 4.470 0.030 0.000 0.300 3 S C -2.431 172.263 174.600 0.156 0.000 1.087 3 S CA -1.394 56.909 58.200 0.171 0.000 0.965 3 S CB 1.827 65.167 63.200 0.234 0.000 1.089 3 S HN 0.440 nan 8.310 nan 0.000 0.496 4 P HA 0.336 nan 4.420 nan 0.000 0.209 4 P C -0.935 176.506 177.300 0.235 0.000 1.843 4 P CA -0.128 63.050 63.100 0.130 0.000 0.985 4 P CB -0.538 31.179 31.700 0.028 0.000 1.904 5 I N -0.428 120.273 120.570 0.219 0.000 2.474 5 I HA 0.273 4.461 4.170 0.030 0.000 0.294 5 I C 0.210 176.393 176.117 0.110 0.000 1.005 5 I CA -1.125 60.297 61.300 0.202 0.000 1.113 5 I CB 1.736 39.825 38.000 0.149 0.000 1.289 5 I HN -0.132 nan 8.210 nan 0.000 0.436 6 E N 4.916 125.171 120.200 0.091 0.000 2.694 6 E HA -0.016 4.352 4.350 0.030 0.000 0.250 6 E C -0.166 176.459 176.600 0.041 0.000 0.963 6 E CA 0.330 56.765 56.400 0.059 0.000 0.949 6 E CB 0.135 29.863 29.700 0.047 0.000 0.911 6 E HN 0.685 nan 8.360 nan 0.000 0.500 7 T N -0.810 113.770 114.554 0.044 0.000 2.913 7 T HA 0.248 4.616 4.350 0.030 0.000 0.297 7 T C 0.340 175.062 174.700 0.035 0.000 1.029 7 T CA -0.899 61.223 62.100 0.037 0.000 1.104 7 T CB 1.053 69.947 68.868 0.044 0.000 0.964 7 T HN 0.084 nan 8.240 nan 0.000 0.532 8 V N 5.975 125.909 119.914 0.033 0.000 2.406 8 V HA 0.331 4.469 4.120 0.030 0.000 0.272 8 V C -1.650 174.486 176.094 0.071 0.000 1.043 8 V CA -1.846 60.482 62.300 0.048 0.000 0.915 8 V CB 0.819 32.672 31.823 0.049 0.000 0.988 8 V HN 0.884 nan 8.190 nan 0.000 0.466 9 P HA 0.095 nan 4.420 nan 0.000 0.263 9 P C -0.836 176.523 177.300 0.099 0.000 1.195 9 P CA 0.317 63.466 63.100 0.082 0.000 0.762 9 P CB 0.944 32.682 31.700 0.063 0.000 0.799 10 V N 5.079 125.059 119.914 0.111 0.000 2.709 10 V HA 0.455 4.593 4.120 0.030 0.000 0.308 10 V C 0.285 176.513 176.094 0.223 0.000 1.062 10 V CA -0.535 61.825 62.300 0.099 0.000 0.901 10 V CB 2.116 33.920 31.823 -0.032 0.000 1.003 10 V HN 0.618 nan 8.190 nan 0.000 0.425 11 K N 4.234 124.750 120.400 0.193 0.000 2.482 11 K HA 0.774 5.112 4.320 0.030 0.000 0.257 11 K C -1.270 175.461 176.600 0.218 0.000 0.969 11 K CA -0.970 55.476 56.287 0.265 0.000 0.842 11 K CB 2.355 34.935 32.500 0.133 0.000 1.359 11 K HN 0.386 nan 8.250 nan 0.000 0.441 12 L N 1.844 123.147 121.223 0.134 0.000 2.464 12 L HA 0.210 4.568 4.340 0.030 0.000 0.264 12 L C 0.580 177.446 176.870 -0.007 0.000 1.199 12 L CA -0.483 54.364 54.840 0.012 0.000 0.818 12 L CB 0.413 42.334 42.059 -0.230 0.000 1.102 12 L HN 0.601 nan 8.230 nan 0.000 0.473 13 K N 2.328 122.721 120.400 -0.012 0.000 2.508 13 K HA -0.007 4.331 4.320 0.030 0.000 0.273 13 K C -2.056 174.533 176.600 -0.019 0.000 0.964 13 K CA -0.981 55.295 56.287 -0.018 0.000 0.948 13 K CB -0.043 32.452 32.500 -0.009 0.000 0.917 13 K HN 0.376 nan 8.250 nan 0.000 0.512 14 P HA -0.119 nan 4.420 nan 0.000 0.253 14 P C 0.117 177.414 177.300 -0.005 0.000 1.170 14 P CA 0.784 63.879 63.100 -0.009 0.000 0.806 14 P CB -0.236 31.459 31.700 -0.009 0.000 0.775 15 G N 2.939 111.738 108.800 -0.002 0.000 2.272 15 G HA2 -0.249 3.729 3.960 0.030 0.000 0.280 15 G HA3 -0.249 3.729 3.960 0.030 0.000 0.280 15 G C -0.061 174.839 174.900 0.001 0.000 1.067 15 G CA -0.042 45.060 45.100 0.004 0.000 0.902 15 G HN 0.490 nan 8.290 nan 0.000 0.500 16 M N -0.929 118.661 119.600 -0.017 0.000 2.761 16 M HA 0.610 5.108 4.480 0.030 0.000 0.305 16 M C -0.515 175.757 176.300 -0.046 0.000 1.235 16 M CA -0.891 54.395 55.300 -0.023 0.000 0.850 16 M CB 1.924 34.504 32.600 -0.033 0.000 1.744 16 M HN 0.143 nan 8.290 nan 0.000 0.480 17 D N -0.378 120.005 120.400 -0.029 0.000 2.419 17 D HA 0.559 5.217 4.640 0.030 0.000 0.234 17 D C -0.099 176.138 176.300 -0.105 0.000 1.014 17 D CA -0.016 53.978 54.000 -0.009 0.000 0.919 17 D CB 1.765 42.653 40.800 0.146 0.000 1.366 17 D HN 0.680 nan 8.370 nan 0.000 0.490 18 G N 1.205 109.829 108.800 -0.292 0.000 2.855 18 G HA2 0.190 4.168 3.960 0.030 0.000 0.248 18 G HA3 0.190 4.168 3.960 0.030 0.000 0.248 18 G C -2.264 172.613 174.900 -0.039 0.000 1.243 18 G CA -0.683 44.083 45.100 -0.558 0.000 0.881 18 G HN 0.408 nan 8.290 nan 0.000 0.598 19 P HA 0.289 nan 4.420 nan 0.000 0.271 19 P C -0.562 176.917 177.300 0.299 0.000 1.218 19 P CA 0.040 63.243 63.100 0.171 0.000 0.780 19 P CB 0.703 32.503 31.700 0.165 0.000 0.901 20 K N 1.182 121.704 120.400 0.204 0.000 3.050 20 K HA 0.345 4.683 4.320 0.030 0.000 0.185 20 K C -1.083 175.580 176.600 0.106 0.000 1.147 20 K CA -0.400 55.985 56.287 0.163 0.000 0.916 20 K CB 1.088 33.671 32.500 0.138 0.000 1.119 20 K HN 0.258 nan 8.250 nan 0.000 0.605 21 V N -0.385 119.592 119.914 0.104 0.000 2.715 21 V HA 0.551 4.689 4.120 0.030 0.000 0.310 21 V C -0.414 175.717 176.094 0.061 0.000 1.054 21 V CA -0.856 61.487 62.300 0.073 0.000 0.928 21 V CB 1.493 33.367 31.823 0.085 0.000 1.007 21 V HN 0.514 nan 8.190 nan 0.000 0.437 22 K N 3.063 123.475 120.400 0.019 0.000 2.219 22 K HA 0.421 4.759 4.320 0.030 0.000 0.258 22 K C -0.392 176.232 176.600 0.040 0.000 1.008 22 K CA -0.428 55.864 56.287 0.010 0.000 0.928 22 K CB 0.770 33.244 32.500 -0.042 0.000 0.983 22 K HN 0.741 nan 8.250 nan 0.000 0.484 23 Q N 2.053 121.906 119.800 0.088 0.000 2.278 23 Q HA 0.184 4.542 4.340 0.030 0.000 0.257 23 Q C -1.516 174.630 176.000 0.243 0.000 0.928 23 Q CA -0.370 55.553 55.803 0.199 0.000 0.932 23 Q CB 0.549 29.391 28.738 0.174 0.000 1.221 23 Q HN 0.554 nan 8.270 nan 0.000 0.434 24 W N 5.240 126.625 121.300 0.142 0.000 2.123 24 W HA 0.247 4.925 4.660 0.030 0.000 0.351 24 W C -1.694 174.886 176.519 0.102 0.000 1.292 24 W CA -1.137 56.292 57.345 0.139 0.000 1.263 24 W CB -0.388 29.194 29.460 0.203 0.000 1.165 24 W HN 0.545 nan 8.180 nan 0.000 0.590 25 P HA 0.384 nan 4.420 nan 0.000 0.281 25 P C -1.028 176.382 177.300 0.182 0.000 1.249 25 P CA -0.129 63.087 63.100 0.193 0.000 0.810 25 P CB 1.327 33.111 31.700 0.139 0.000 1.008 26 L N 0.720 122.012 121.223 0.115 0.000 2.388 26 L HA 0.392 4.750 4.340 0.030 0.000 0.264 26 L C 0.828 177.716 176.870 0.028 0.000 0.998 26 L CA -0.818 54.066 54.840 0.074 0.000 0.817 26 L CB 2.146 44.240 42.059 0.059 0.000 1.338 26 L HN 0.293 nan 8.230 nan 0.000 0.414 27 T N -0.217 114.341 114.554 0.006 0.000 2.734 27 T HA -0.075 4.293 4.350 0.030 0.000 0.314 27 T C 1.158 175.823 174.700 -0.058 0.000 1.057 27 T CA 0.013 62.103 62.100 -0.018 0.000 1.047 27 T CB 0.815 69.671 68.868 -0.019 0.000 0.991 27 T HN 0.762 nan 8.240 nan 0.000 0.540 28 E N 0.556 120.721 120.200 -0.058 0.000 2.110 28 E HA -0.185 4.183 4.350 0.030 0.000 0.193 28 E C 2.008 178.518 176.600 -0.149 0.000 0.988 28 E CA 1.442 57.797 56.400 -0.076 0.000 0.804 28 E CB 0.023 29.692 29.700 -0.051 0.000 0.745 28 E HN 0.816 nan 8.360 nan 0.000 0.458 29 E N 0.143 120.221 120.200 -0.203 0.000 2.371 29 E HA -0.110 4.258 4.350 0.030 0.000 0.194 29 E C 1.571 177.725 176.600 -0.743 0.000 1.012 29 E CA 0.436 56.597 56.400 -0.398 0.000 0.860 29 E CB 0.057 29.573 29.700 -0.306 0.000 0.811 29 E HN 0.140 nan 8.360 nan 0.000 0.502 30 K N 0.398 120.483 120.400 -0.526 0.000 2.361 30 K HA 0.145 4.483 4.320 0.030 0.000 0.196 30 K C 1.912 178.342 176.600 -0.282 0.000 1.039 30 K CA 0.414 56.390 56.287 -0.518 0.000 1.001 30 K CB 0.339 32.725 32.500 -0.189 0.000 0.795 30 K HN 0.239 nan 8.250 nan 0.000 0.495 31 I N 0.968 121.417 120.570 -0.203 0.000 2.556 31 I HA -0.150 4.038 4.170 0.030 0.000 0.251 31 I C 2.099 178.141 176.117 -0.125 0.000 1.105 31 I CA 0.637 61.875 61.300 -0.104 0.000 1.436 31 I CB -0.036 37.934 38.000 -0.049 0.000 1.139 31 I HN 0.036 nan 8.210 nan 0.000 0.438 32 K N 1.284 121.583 120.400 -0.168 0.000 2.032 32 K HA -0.277 4.061 4.320 0.030 0.000 0.218 32 K C 2.197 178.703 176.600 -0.156 0.000 1.054 32 K CA 2.111 58.309 56.287 -0.149 0.000 0.941 32 K CB -0.403 31.988 32.500 -0.181 0.000 0.720 32 K HN 0.322 nan 8.250 nan 0.000 0.449 33 A N 1.494 124.149 122.820 -0.276 0.000 1.842 33 A HA -0.225 4.113 4.320 0.030 0.000 0.217 33 A C 2.175 179.709 177.584 -0.085 0.000 1.206 33 A CA 1.773 53.683 52.037 -0.212 0.000 0.630 33 A CB -1.064 17.703 19.000 -0.389 0.000 0.839 33 A HN 0.280 nan 8.150 nan 0.000 0.447 34 L N -0.403 120.772 121.223 -0.079 0.000 2.197 34 L HA -0.229 4.129 4.340 0.030 0.000 0.215 34 L C 2.506 179.372 176.870 -0.008 0.000 1.095 34 L CA 1.163 55.987 54.840 -0.026 0.000 0.764 34 L CB -0.495 41.556 42.059 -0.013 0.000 0.897 34 L HN 0.315 nan 8.230 nan 0.000 0.436 35 V N -0.447 119.464 119.914 -0.005 0.000 2.307 35 V HA -0.253 3.884 4.120 0.030 0.000 0.245 35 V C 2.283 178.388 176.094 0.019 0.000 1.045 35 V CA 1.759 64.078 62.300 0.032 0.000 1.024 35 V CB -0.399 31.438 31.823 0.022 0.000 0.651 35 V HN 0.470 nan 8.190 nan 0.000 0.449 36 E N 0.036 120.234 120.200 -0.004 0.000 2.005 36 E HA -0.245 4.122 4.350 0.030 0.000 0.198 36 E C 2.153 178.751 176.600 -0.004 0.000 1.010 36 E CA 1.749 58.148 56.400 -0.000 0.000 0.825 36 E CB -0.350 29.347 29.700 -0.004 0.000 0.769 36 E HN 0.396 nan 8.360 nan 0.000 0.456 37 I N 1.334 121.899 120.570 -0.008 0.000 2.113 37 I HA -0.383 3.805 4.170 0.030 0.000 0.242 37 I C 2.543 178.628 176.117 -0.053 0.000 1.057 37 I CA 1.373 62.662 61.300 -0.019 0.000 1.314 37 I CB -0.776 37.219 38.000 -0.008 0.000 1.022 37 I HN 0.288 nan 8.210 nan 0.000 0.408 38 C N -0.525 118.725 119.300 -0.084 0.000 2.435 38 C HA -0.127 4.351 4.460 0.030 0.000 0.279 38 C C 2.803 177.698 174.990 -0.158 0.000 1.321 38 C CA 1.388 60.285 59.018 -0.202 0.000 1.752 38 C CB -1.478 26.072 27.740 -0.316 0.000 1.959 38 C HN 0.547 nan 8.230 nan 0.000 0.500 39 T N 0.557 115.094 114.554 -0.029 0.000 2.962 39 T HA -0.145 4.223 4.350 0.030 0.000 0.270 39 T C 1.563 176.272 174.700 0.015 0.000 1.088 39 T CA 1.611 63.735 62.100 0.039 0.000 1.127 39 T CB -0.157 68.743 68.868 0.054 0.000 0.883 39 T HN 0.649 nan 8.240 nan 0.000 0.493 40 E N 2.523 122.717 120.200 -0.011 0.000 1.998 40 E HA -0.104 4.264 4.350 0.030 0.000 0.195 40 E C 2.181 178.776 176.600 -0.007 0.000 0.994 40 E CA 1.295 57.690 56.400 -0.008 0.000 0.835 40 E CB -0.438 29.252 29.700 -0.017 0.000 0.786 40 E HN 0.568 nan 8.360 nan 0.000 0.467 41 M N 0.091 119.675 119.600 -0.027 0.000 2.435 41 M HA -0.085 4.413 4.480 0.030 0.000 0.262 41 M C 1.925 178.230 176.300 0.008 0.000 1.065 41 M CA 2.079 57.377 55.300 -0.004 0.000 1.076 41 M CB -0.543 32.059 32.600 0.003 0.000 1.403 41 M HN 0.093 nan 8.290 nan 0.000 0.454 42 E N 2.802 122.996 120.200 -0.010 0.000 2.051 42 E HA -0.229 4.139 4.350 0.030 0.000 0.192 42 E C 1.961 178.602 176.600 0.069 0.000 0.991 42 E CA 2.430 58.865 56.400 0.058 0.000 0.799 42 E CB -0.308 29.471 29.700 0.132 0.000 0.748 42 E HN 0.762 nan 8.360 nan 0.000 0.449 43 K N 0.283 120.713 120.400 0.051 0.000 2.148 43 K HA -0.129 4.209 4.320 0.030 0.000 0.204 43 K C 1.700 178.326 176.600 0.044 0.000 1.050 43 K CA 1.586 57.900 56.287 0.045 0.000 0.942 43 K CB -0.213 32.308 32.500 0.034 0.000 0.724 43 K HN 0.158 nan 8.250 nan 0.000 0.446 44 E N 0.260 120.486 120.200 0.044 0.000 2.516 44 E HA -0.014 4.354 4.350 0.030 0.000 0.199 44 E C 0.767 177.409 176.600 0.071 0.000 1.069 44 E CA 0.378 56.809 56.400 0.053 0.000 0.876 44 E CB -0.010 29.721 29.700 0.051 0.000 0.843 44 E HN 0.697 nan 8.360 nan 0.000 0.530 45 G N 1.712 110.554 108.800 0.070 0.000 2.184 45 G HA2 -0.392 3.586 3.960 0.030 0.000 0.264 45 G HA3 -0.392 3.586 3.960 0.030 0.000 0.264 45 G C 0.960 175.921 174.900 0.102 0.000 0.975 45 G CA 0.902 46.049 45.100 0.079 0.000 0.642 45 G HN 0.272 nan 8.290 nan 0.000 0.536 46 K N -0.144 120.329 120.400 0.121 0.000 2.057 46 K HA 0.170 4.508 4.320 0.030 0.000 0.207 46 K C 1.499 178.182 176.600 0.139 0.000 1.049 46 K CA 1.533 57.931 56.287 0.184 0.000 0.931 46 K CB -0.044 32.611 32.500 0.259 0.000 0.714 46 K HN 0.830 nan 8.250 nan 0.000 0.440 47 I N -3.127 117.476 120.570 0.054 0.000 2.689 47 I HA 0.412 4.600 4.170 0.030 0.000 0.299 47 I C -1.050 175.125 176.117 0.097 0.000 1.059 47 I CA -0.854 60.442 61.300 -0.007 0.000 1.055 47 I CB 2.597 40.488 38.000 -0.181 0.000 1.243 47 I HN -0.301 nan 8.210 nan 0.000 0.425 48 S N 3.473 119.239 115.700 0.110 0.000 2.521 48 S HA 0.444 4.932 4.470 0.030 0.000 0.295 48 S C -0.587 174.046 174.600 0.055 0.000 1.098 48 S CA -0.924 57.340 58.200 0.106 0.000 0.999 48 S CB 1.766 64.990 63.200 0.041 0.000 1.034 48 S HN 0.547 nan 8.310 nan 0.000 0.483 49 K N 2.173 122.531 120.400 -0.069 0.000 2.440 49 K HA 0.315 4.653 4.320 0.030 0.000 0.270 49 K C -0.008 176.456 176.600 -0.228 0.000 0.980 49 K CA 0.225 56.286 56.287 -0.377 0.000 0.953 49 K CB 0.147 32.383 32.500 -0.440 0.000 0.925 49 K HN 0.631 nan 8.250 nan 0.000 0.497 50 I N -2.437 117.979 120.570 -0.256 0.000 2.934 50 I HA 0.541 4.729 4.170 0.030 0.000 0.306 50 I C 0.235 176.257 176.117 -0.158 0.000 1.110 50 I CA -1.147 60.052 61.300 -0.168 0.000 1.019 50 I CB 2.038 39.953 38.000 -0.142 0.000 1.227 50 I HN 0.576 nan 8.210 nan 0.000 0.434 51 G N 1.742 110.471 108.800 -0.118 0.000 2.531 51 G HA2 0.496 4.474 3.960 0.030 0.000 0.253 51 G HA3 0.496 4.474 3.960 0.030 0.000 0.253 51 G C -1.767 173.076 174.900 -0.096 0.000 1.439 51 G CA -0.778 44.260 45.100 -0.103 0.000 1.056 51 G HN 0.623 nan 8.290 nan 0.000 0.555 52 P HA 0.048 nan 4.420 nan 0.000 0.245 52 P C 0.999 178.245 177.300 -0.090 0.000 1.206 52 P CA 0.568 63.619 63.100 -0.080 0.000 0.781 52 P CB 0.280 31.940 31.700 -0.066 0.000 0.994 53 E N -0.367 119.780 120.200 -0.088 0.000 2.516 53 E HA -0.061 4.307 4.350 0.030 0.000 0.199 53 E C 0.173 176.697 176.600 -0.126 0.000 1.069 53 E CA 0.140 56.483 56.400 -0.094 0.000 0.876 53 E CB -0.493 29.162 29.700 -0.075 0.000 0.843 53 E HN 0.112 nan 8.360 nan 0.000 0.530 54 N N 1.862 120.480 118.700 -0.137 0.000 2.476 54 N HA 0.123 4.881 4.740 0.030 0.000 0.257 54 N C -1.933 173.432 175.510 -0.241 0.000 0.970 54 N CA -1.813 51.131 53.050 -0.177 0.000 0.938 54 N CB 1.832 40.263 38.487 -0.095 0.000 1.144 54 N HN -0.094 nan 8.380 nan 0.000 0.500 55 P HA 0.085 nan 4.420 nan 0.000 0.249 55 P C -0.498 176.552 177.300 -0.416 0.000 1.229 55 P CA 0.247 63.083 63.100 -0.440 0.000 0.788 55 P CB 0.144 31.550 31.700 -0.490 0.000 1.072 56 Y N 0.883 121.192 120.300 0.014 0.000 2.480 56 Y HA 0.567 5.135 4.550 0.030 0.000 0.323 56 Y C 0.897 176.830 175.900 0.055 0.000 1.267 56 Y CA -0.860 57.271 58.100 0.052 0.000 1.336 56 Y CB 0.440 38.949 38.460 0.082 0.000 1.361 56 Y HN -0.128 nan 8.280 nan 0.000 0.518 57 N N -1.510 117.358 118.700 0.279 0.000 2.928 57 N HA 0.362 5.120 4.740 0.030 0.000 0.247 57 N C -2.038 173.585 175.510 0.187 0.000 1.141 57 N CA -0.361 52.809 53.050 0.199 0.000 0.977 57 N CB 1.343 39.911 38.487 0.136 0.000 1.663 57 N HN 0.581 nan 8.380 nan 0.000 0.509 58 T N 2.814 117.476 114.554 0.181 0.000 2.861 58 T HA 0.558 4.926 4.350 0.030 0.000 0.287 58 T C -2.865 171.840 174.700 0.008 0.000 1.003 58 T CA -1.031 61.115 62.100 0.076 0.000 0.977 58 T CB 2.118 70.986 68.868 -0.001 0.000 0.996 58 T HN 0.340 nan 8.240 nan 0.000 0.448 59 P HA 0.181 nan 4.420 nan 0.000 0.276 59 P C -0.308 176.642 177.300 -0.583 0.000 1.264 59 P CA -0.223 62.776 63.100 -0.169 0.000 0.769 59 P CB 0.769 32.475 31.700 0.009 0.000 0.840 60 V N 6.006 125.693 119.914 -0.377 0.000 2.567 60 V HA 0.477 4.615 4.120 0.030 0.000 0.289 60 V C -0.792 175.099 176.094 -0.338 0.000 1.049 60 V CA -0.171 61.857 62.300 -0.454 0.000 0.969 60 V CB 0.034 31.667 31.823 -0.317 0.000 0.995 60 V HN 0.237 nan 8.190 nan 0.000 0.471 61 F N 3.742 123.614 119.950 -0.130 0.000 2.661 61 F HA 0.915 5.460 4.527 0.030 0.000 0.347 61 F C 0.378 176.147 175.800 -0.051 0.000 1.086 61 F CA -0.949 56.974 58.000 -0.128 0.000 1.016 61 F CB 1.771 40.661 39.000 -0.183 0.000 1.368 61 F HN 0.674 nan 8.300 nan 0.000 0.505 62 A N 1.606 124.569 122.820 0.238 0.000 2.476 62 A HA 0.690 5.028 4.320 0.030 0.000 0.280 62 A C -1.940 175.830 177.584 0.310 0.000 1.081 62 A CA -0.366 51.837 52.037 0.278 0.000 0.753 62 A CB 0.931 20.106 19.000 0.292 0.000 1.248 62 A HN 0.646 nan 8.150 nan 0.000 0.424 63 I N 2.206 122.872 120.570 0.160 0.000 2.478 63 I HA 0.458 4.646 4.170 0.030 0.000 0.287 63 I C -0.079 175.907 176.117 -0.218 0.000 1.042 63 I CA -0.760 60.506 61.300 -0.056 0.000 1.067 63 I CB 1.745 39.708 38.000 -0.061 0.000 1.233 63 I HN 0.573 nan 8.210 nan 0.000 0.431 64 K N 7.395 127.436 120.400 -0.598 0.000 2.294 64 K HA 0.196 4.534 4.320 0.030 0.000 0.288 64 K C -0.316 176.080 176.600 -0.339 0.000 1.072 64 K CA -0.465 55.430 56.287 -0.654 0.000 0.960 64 K CB 0.039 31.888 32.500 -1.084 0.000 1.043 64 K HN 0.677 nan 8.250 nan 0.000 0.455 65 K N 3.981 124.256 120.400 -0.207 0.000 2.511 65 K HA -0.064 4.274 4.320 0.030 0.000 0.280 65 K C -0.534 175.985 176.600 -0.135 0.000 1.008 65 K CA -0.141 56.065 56.287 -0.136 0.000 1.050 65 K CB 0.406 32.854 32.500 -0.087 0.000 0.889 65 K HN 0.553 nan 8.250 nan 0.000 0.484 66 K N 2.880 123.213 120.400 -0.111 0.000 2.485 66 K HA -0.076 4.262 4.320 0.030 0.000 0.277 66 K C -0.489 176.066 176.600 -0.075 0.000 0.990 66 K CA -0.035 56.194 56.287 -0.095 0.000 0.994 66 K CB 0.161 32.615 32.500 -0.076 0.000 0.906 66 K HN 0.775 nan 8.250 nan 0.000 0.488 67 D N 0.199 120.557 120.400 -0.069 0.000 2.873 67 D HA -0.148 4.510 4.640 0.030 0.000 0.228 67 D C -0.977 175.292 176.300 -0.052 0.000 1.122 67 D CA 1.662 55.631 54.000 -0.052 0.000 0.758 67 D CB -1.321 39.456 40.800 -0.038 0.000 1.094 67 D HN 0.733 nan 8.370 nan 0.000 0.434 68 S N -1.444 114.215 115.700 -0.070 0.000 2.240 68 S HA 0.170 4.658 4.470 0.030 0.000 0.234 68 S C 0.029 174.568 174.600 -0.102 0.000 0.850 68 S CA -0.501 57.659 58.200 -0.067 0.000 1.015 68 S CB 0.772 63.935 63.200 -0.061 0.000 1.268 68 S HN -0.060 nan 8.310 nan 0.000 0.384 69 T N 3.565 118.068 114.554 -0.085 0.000 3.609 69 T HA 0.166 4.534 4.350 0.030 0.000 0.245 69 T C 0.234 174.882 174.700 -0.087 0.000 0.980 69 T CA 0.286 62.320 62.100 -0.110 0.000 0.940 69 T CB -0.624 68.209 68.868 -0.059 0.000 1.105 69 T HN 0.646 nan 8.240 nan 0.000 0.627 70 K N 0.183 120.526 120.400 -0.096 0.000 2.295 70 K HA 0.461 4.799 4.320 0.030 0.000 0.239 70 K C -1.267 175.284 176.600 -0.081 0.000 0.991 70 K CA -0.966 55.322 56.287 0.002 0.000 0.845 70 K CB 1.295 33.809 32.500 0.023 0.000 1.197 70 K HN 0.118 nan 8.250 nan 0.000 0.441 71 W N 2.593 123.882 121.300 -0.019 0.000 2.381 71 W HA 0.414 5.093 4.660 0.030 0.000 0.329 71 W C 0.412 176.916 176.519 -0.025 0.000 1.157 71 W CA -0.254 57.078 57.345 -0.021 0.000 1.240 71 W CB 1.063 30.513 29.460 -0.016 0.000 1.199 71 W HN 0.510 nan 8.180 nan 0.000 0.579 72 R N 2.357 122.965 120.500 0.181 0.000 2.867 72 R HA 0.648 5.006 4.340 0.030 0.000 0.268 72 R C -1.043 175.329 176.300 0.121 0.000 1.014 72 R CA -0.912 55.246 56.100 0.096 0.000 0.946 72 R CB 1.750 32.058 30.300 0.015 0.000 1.208 72 R HN 0.599 nan 8.270 nan 0.000 0.477 73 K N 1.353 121.793 120.400 0.067 0.000 2.306 73 K HA 0.655 4.993 4.320 0.030 0.000 0.236 73 K C -1.575 175.050 176.600 0.042 0.000 1.013 73 K CA -0.927 55.391 56.287 0.052 0.000 0.857 73 K CB 1.767 34.263 32.500 -0.007 0.000 1.214 73 K HN 0.314 nan 8.250 nan 0.000 0.449 74 L N 1.230 122.465 121.223 0.020 0.000 2.526 74 L HA 0.394 4.751 4.340 0.030 0.000 0.263 74 L C -1.810 174.977 176.870 -0.139 0.000 0.943 74 L CA -0.494 54.356 54.840 0.017 0.000 0.859 74 L CB 2.535 44.657 42.059 0.104 0.000 1.313 74 L HN 0.628 nan 8.230 nan 0.000 0.406 75 V N 2.435 122.229 119.914 -0.200 0.000 2.459 75 V HA 0.407 4.545 4.120 0.030 0.000 0.295 75 V C -0.757 175.024 176.094 -0.522 0.000 1.029 75 V CA -0.661 61.341 62.300 -0.497 0.000 0.874 75 V CB 1.835 33.286 31.823 -0.620 0.000 0.985 75 V HN 0.726 nan 8.190 nan 0.000 0.438 76 D N 3.181 123.224 120.400 -0.596 0.000 2.494 76 D HA 0.293 4.951 4.640 0.030 0.000 0.217 76 D C 0.268 176.439 176.300 -0.215 0.000 1.153 76 D CA -0.171 53.650 54.000 -0.299 0.000 0.954 76 D CB 0.130 40.799 40.800 -0.218 0.000 1.034 76 D HN 0.417 nan 8.370 nan 0.000 0.518 77 F N 1.862 121.862 119.950 0.084 0.000 2.693 77 F HA 0.211 4.755 4.527 0.030 0.000 0.303 77 F C 2.167 178.058 175.800 0.151 0.000 1.143 77 F CA -0.423 57.659 58.000 0.136 0.000 1.389 77 F CB 0.108 39.223 39.000 0.192 0.000 1.060 77 F HN 0.209 nan 8.300 nan 0.000 0.535 78 R N 0.403 121.056 120.500 0.255 0.000 2.112 78 R HA -0.244 4.114 4.340 0.030 0.000 0.242 78 R C 1.986 178.402 176.300 0.194 0.000 1.137 78 R CA 1.959 58.181 56.100 0.204 0.000 0.944 78 R CB -0.349 30.050 30.300 0.166 0.000 0.857 78 R HN 0.214 nan 8.270 nan 0.000 0.435 79 E N 0.720 121.031 120.200 0.185 0.000 2.028 79 E HA -0.152 4.216 4.350 0.030 0.000 0.191 79 E C 1.805 178.514 176.600 0.182 0.000 0.988 79 E CA 0.781 57.276 56.400 0.159 0.000 0.799 79 E CB -0.367 29.417 29.700 0.139 0.000 0.755 79 E HN 0.087 nan 8.360 nan 0.000 0.447 80 L N 1.291 122.666 121.223 0.252 0.000 2.043 80 L HA -0.220 4.138 4.340 0.030 0.000 0.212 80 L C 1.439 178.497 176.870 0.314 0.000 1.075 80 L CA 1.907 56.911 54.840 0.275 0.000 0.752 80 L CB -0.907 41.400 42.059 0.413 0.000 0.891 80 L HN 0.120 nan 8.230 nan 0.000 0.432 81 N N 0.022 118.924 118.700 0.337 0.000 2.223 81 N HA -0.169 4.589 4.740 0.030 0.000 0.185 81 N C 1.715 177.324 175.510 0.165 0.000 1.016 81 N CA 1.382 54.590 53.050 0.262 0.000 0.863 81 N CB -0.221 38.387 38.487 0.201 0.000 0.983 81 N HN 0.507 nan 8.380 nan 0.000 0.429 82 K N 0.629 121.114 120.400 0.143 0.000 2.097 82 K HA 0.012 4.350 4.320 0.030 0.000 0.205 82 K C 1.822 178.470 176.600 0.081 0.000 1.050 82 K CA 0.863 57.208 56.287 0.096 0.000 0.938 82 K CB -0.016 32.535 32.500 0.085 0.000 0.718 82 K HN 0.163 nan 8.250 nan 0.000 0.442 83 R N 0.493 121.046 120.500 0.088 0.000 2.275 83 R HA 0.043 4.401 4.340 0.030 0.000 0.199 83 R C 0.292 176.632 176.300 0.066 0.000 0.989 83 R CA 0.400 56.523 56.100 0.039 0.000 1.016 83 R CB 0.173 30.454 30.300 -0.031 0.000 0.918 83 R HN 0.040 nan 8.270 nan 0.000 0.473 84 T N 2.168 116.826 114.554 0.174 0.000 2.897 84 T HA 0.056 4.424 4.350 0.030 0.000 0.294 84 T C 0.268 175.026 174.700 0.097 0.000 1.004 84 T CA -0.562 61.694 62.100 0.259 0.000 1.106 84 T CB 1.385 70.546 68.868 0.489 0.000 0.949 84 T HN 0.241 nan 8.240 nan 0.000 0.520 85 Q N 2.599 122.406 119.800 0.012 0.000 2.839 85 Q HA 0.064 4.422 4.340 0.030 0.000 0.229 85 Q C -0.757 175.080 176.000 -0.271 0.000 1.140 85 Q CA 0.005 55.709 55.803 -0.165 0.000 1.077 85 Q CB 0.431 28.992 28.738 -0.294 0.000 1.335 85 Q HN 0.465 nan 8.270 nan 0.000 0.610 86 D N -0.344 119.873 120.400 -0.305 0.000 2.228 86 D HA 0.415 5.073 4.640 0.030 0.000 0.247 86 D C -0.911 175.135 176.300 -0.423 0.000 0.995 86 D CA -0.256 53.619 54.000 -0.207 0.000 0.903 86 D CB 0.865 41.635 40.800 -0.050 0.000 1.205 86 D HN 0.335 nan 8.370 nan 0.000 0.459 87 F N -0.069 119.863 119.950 -0.030 0.000 2.572 87 F HA 0.286 4.831 4.527 0.030 0.000 0.342 87 F C 1.304 177.187 175.800 0.138 0.000 1.064 87 F CA -0.962 57.046 58.000 0.012 0.000 1.008 87 F CB 0.991 39.942 39.000 -0.081 0.000 1.303 87 F HN 0.411 nan 8.300 nan 0.000 0.492 88 W N 0.597 121.960 121.300 0.106 0.000 1.718 88 W HA 0.016 4.694 4.660 0.030 0.000 0.281 88 W C -0.369 176.166 176.519 0.028 0.000 0.894 88 W CA 0.784 58.151 57.345 0.037 0.000 0.995 88 W CB 0.022 29.493 29.460 0.019 0.000 1.109 88 W HN 0.304 nan 8.180 nan 0.000 0.503 89 E N 1.133 121.135 120.200 -0.329 0.000 2.267 89 E HA 0.158 4.526 4.350 0.030 0.000 0.248 89 E C -1.026 175.429 176.600 -0.240 0.000 0.899 89 E CA -0.329 55.755 56.400 -0.528 0.000 0.764 89 E CB 2.050 31.198 29.700 -0.919 0.000 1.227 89 E HN -0.078 nan 8.360 nan 0.000 0.421 90 V N 4.225 124.025 119.914 -0.190 0.000 2.153 90 V HA 0.100 4.238 4.120 0.030 0.000 0.250 90 V C 0.034 176.039 176.094 -0.148 0.000 1.334 90 V CA 0.113 62.323 62.300 -0.150 0.000 1.249 90 V CB -1.180 30.547 31.823 -0.159 0.000 1.371 90 V HN 0.782 nan 8.190 nan 0.000 0.498 91 Q N 2.454 122.174 119.800 -0.133 0.000 1.926 91 Q HA -0.064 4.294 4.340 0.030 0.000 0.263 91 Q C 0.035 175.968 176.000 -0.111 0.000 0.724 91 Q CA -0.234 55.514 55.803 -0.092 0.000 0.404 91 Q CB -0.491 28.205 28.738 -0.069 0.000 0.561 91 Q HN 0.536 nan 8.270 nan 0.000 0.319 92 L N -0.180 120.986 121.223 -0.095 0.000 2.675 92 L HA 0.279 4.637 4.340 0.030 0.000 0.238 92 L C 1.016 177.853 176.870 -0.055 0.000 1.155 92 L CA 1.798 56.580 54.840 -0.098 0.000 0.881 92 L CB -1.773 40.253 42.059 -0.056 0.000 1.008 92 L HN 0.732 nan 8.230 nan 0.000 0.443 93 G N 0.097 108.880 108.800 -0.029 0.000 2.697 93 G HA2 -0.029 3.949 3.960 0.030 0.000 0.684 93 G HA3 -0.029 3.949 3.960 0.030 0.000 0.684 93 G C -0.696 174.226 174.900 0.036 0.000 1.274 93 G CA -1.026 44.069 45.100 -0.008 0.000 0.806 93 G HN -0.096 nan 8.290 nan 0.000 0.644 94 I N 2.032 122.636 120.570 0.056 0.000 2.575 94 I HA 0.266 4.454 4.170 0.030 0.000 0.285 94 I C -1.358 174.812 176.117 0.088 0.000 1.085 94 I CA -1.927 59.438 61.300 0.109 0.000 1.403 94 I CB 0.612 38.659 38.000 0.078 0.000 1.409 94 I HN 0.259 nan 8.210 nan 0.000 0.557 95 P HA 0.142 nan 4.420 nan 0.000 0.276 95 P C -0.241 177.100 177.300 0.068 0.000 1.243 95 P CA 0.034 63.151 63.100 0.028 0.000 0.768 95 P CB 0.271 31.947 31.700 -0.040 0.000 0.856 96 H N 4.962 123.956 119.070 -0.127 0.000 2.511 96 H HA 0.153 4.727 4.556 0.030 0.000 0.346 96 H C -1.641 173.537 175.328 -0.250 0.000 1.128 96 H CA -1.946 53.991 56.048 -0.184 0.000 1.342 96 H CB 1.227 30.834 29.762 -0.258 0.000 1.470 96 H HN 0.225 nan 8.280 nan 0.000 0.546 97 P HA -0.166 nan 4.420 nan 0.000 0.216 97 P C 0.994 178.265 177.300 -0.049 0.000 1.154 97 P CA 2.309 65.118 63.100 -0.485 0.000 0.865 97 P CB -0.008 30.960 31.700 -1.219 0.000 0.789 98 A N -0.662 122.240 122.820 0.136 0.000 2.121 98 A HA 0.007 4.345 4.320 0.030 0.000 0.218 98 A C 2.217 180.114 177.584 0.521 0.000 1.154 98 A CA 1.638 53.913 52.037 0.397 0.000 0.679 98 A CB -1.493 17.769 19.000 0.435 0.000 0.795 98 A HN 0.314 nan 8.150 nan 0.000 0.458 99 G N -0.911 107.994 108.800 0.175 0.000 2.985 99 G HA2 0.350 4.328 3.960 0.030 0.000 0.209 99 G HA3 0.350 4.328 3.960 0.030 0.000 0.209 99 G C 0.469 175.490 174.900 0.202 0.000 1.165 99 G CA -0.257 44.861 45.100 0.031 0.000 0.776 99 G HN 0.395 nan 8.290 nan 0.000 0.541 100 L N 0.449 121.796 121.223 0.207 0.000 2.375 100 L HA 0.451 4.809 4.340 0.030 0.000 0.271 100 L C -0.182 176.787 176.870 0.164 0.000 1.107 100 L CA -0.824 54.055 54.840 0.065 0.000 0.806 100 L CB 1.350 43.281 42.059 -0.214 0.000 1.146 100 L HN -0.095 nan 8.230 nan 0.000 0.447 101 K N 1.670 122.107 120.400 0.062 0.000 2.098 101 K HA 0.313 4.651 4.320 0.030 0.000 0.258 101 K C -0.512 176.051 176.600 -0.062 0.000 0.973 101 K CA -0.790 55.543 56.287 0.077 0.000 0.898 101 K CB 1.016 33.538 32.500 0.036 0.000 1.057 101 K HN 0.396 nan 8.250 nan 0.000 0.447 102 K N 1.038 121.464 120.400 0.044 0.000 2.276 102 K HA 0.249 4.587 4.320 0.030 0.000 0.259 102 K C -0.345 176.248 176.600 -0.011 0.000 1.001 102 K CA -0.361 55.940 56.287 0.024 0.000 0.927 102 K CB 0.528 33.163 32.500 0.226 0.000 0.969 102 K HN 0.093 nan 8.250 nan 0.000 0.490 103 K N 1.666 122.059 120.400 -0.011 0.000 2.435 103 K HA 0.197 4.535 4.320 0.030 0.000 0.251 103 K C 0.126 176.734 176.600 0.014 0.000 0.954 103 K CA -0.810 55.478 56.287 0.002 0.000 0.820 103 K CB 1.797 34.291 32.500 -0.010 0.000 1.292 103 K HN 0.571 nan 8.250 nan 0.000 0.436 104 K N 0.425 120.828 120.400 0.005 0.000 2.147 104 K HA -0.043 4.295 4.320 0.030 0.000 0.205 104 K C 0.386 176.950 176.600 -0.060 0.000 1.049 104 K CA 1.088 57.369 56.287 -0.011 0.000 0.936 104 K CB 0.179 32.676 32.500 -0.006 0.000 0.722 104 K HN 0.734 nan 8.250 nan 0.000 0.446 105 S N -1.256 114.372 115.700 -0.120 0.000 2.567 105 S HA 0.471 4.959 4.470 0.030 0.000 0.270 105 S C -1.018 173.465 174.600 -0.195 0.000 1.152 105 S CA -1.189 56.874 58.200 -0.228 0.000 0.835 105 S CB 2.255 65.180 63.200 -0.459 0.000 1.115 105 S HN -0.172 nan 8.310 nan 0.000 0.459 106 V N 1.835 121.724 119.914 -0.042 0.000 2.567 106 V HA 0.606 4.744 4.120 0.030 0.000 0.298 106 V C -0.198 176.070 176.094 0.289 0.000 1.047 106 V CA -0.432 61.962 62.300 0.156 0.000 0.880 106 V CB 1.525 33.485 31.823 0.229 0.000 1.009 106 V HN 1.110 nan 8.190 nan 0.000 0.429 107 T N 2.985 117.711 114.554 0.285 0.000 2.923 107 T HA 0.758 5.126 4.350 0.030 0.000 0.281 107 T C -0.567 174.138 174.700 0.009 0.000 0.995 107 T CA -0.733 61.508 62.100 0.236 0.000 0.985 107 T CB 2.362 71.361 68.868 0.217 0.000 1.114 107 T HN 0.614 nan 8.240 nan 0.000 0.548 108 V N 1.519 121.359 119.914 -0.124 0.000 2.668 108 V HA 0.602 4.740 4.120 0.030 0.000 0.304 108 V C -2.087 173.832 176.094 -0.293 0.000 1.071 108 V CA -0.941 61.054 62.300 -0.508 0.000 0.894 108 V CB 1.333 32.539 31.823 -1.028 0.000 1.008 108 V HN 0.662 nan 8.190 nan 0.000 0.425 109 L N 5.419 126.469 121.223 -0.288 0.000 2.305 109 L HA 0.568 4.926 4.340 0.030 0.000 0.284 109 L C -0.221 176.567 176.870 -0.138 0.000 1.013 109 L CA -0.200 54.550 54.840 -0.149 0.000 0.819 109 L CB 1.390 43.386 42.059 -0.106 0.000 1.227 109 L HN 0.702 nan 8.230 nan 0.000 0.417 110 D N 1.799 122.152 120.400 -0.077 0.000 2.336 110 D HA 0.180 4.838 4.640 0.030 0.000 0.249 110 D C 0.773 177.071 176.300 -0.003 0.000 1.213 110 D CA -0.210 53.765 54.000 -0.043 0.000 0.870 110 D CB 1.245 42.038 40.800 -0.011 0.000 1.076 110 D HN 0.354 nan 8.370 nan 0.000 0.483 111 V N 2.790 122.715 119.914 0.018 0.000 3.415 111 V HA 0.380 4.518 4.120 0.030 0.000 0.325 111 V C 1.575 177.701 176.094 0.053 0.000 1.313 111 V CA 0.263 62.610 62.300 0.079 0.000 1.228 111 V CB -0.549 31.380 31.823 0.176 0.000 1.131 111 V HN 0.581 nan 8.190 nan 0.000 0.433 112 G N 3.050 111.850 108.800 0.000 0.000 3.615 112 G HA2 -0.440 3.537 3.960 0.030 0.000 0.463 112 G HA3 -0.440 3.537 3.960 0.030 0.000 0.463 112 G C 0.491 175.362 174.900 -0.049 0.000 0.884 112 G CA 1.447 46.523 45.100 -0.040 0.000 0.733 112 G HN 0.965 nan 8.290 nan 0.000 1.300 113 D N 0.954 121.357 120.400 0.005 0.000 2.826 113 D HA 0.454 5.112 4.640 0.030 0.000 0.247 113 D C 1.353 177.780 176.300 0.212 0.000 1.238 113 D CA 0.873 54.926 54.000 0.089 0.000 0.894 113 D CB -0.232 40.576 40.800 0.013 0.000 1.100 113 D HN 0.525 nan 8.370 nan 0.000 0.453 114 A N -0.510 122.423 122.820 0.188 0.000 2.169 114 A HA -0.058 4.280 4.320 0.030 0.000 0.212 114 A C 1.361 179.190 177.584 0.408 0.000 1.153 114 A CA 0.093 52.331 52.037 0.335 0.000 0.756 114 A CB -0.665 18.624 19.000 0.481 0.000 0.813 114 A HN 0.314 nan 8.150 nan 0.000 0.471 115 Y N -0.925 119.371 120.300 -0.007 0.000 2.207 115 Y HA -0.182 4.386 4.550 0.030 0.000 0.287 115 Y C 1.501 177.452 175.900 0.084 0.000 1.156 115 Y CA 1.431 59.502 58.100 -0.049 0.000 1.182 115 Y CB -0.460 37.950 38.460 -0.083 0.000 0.979 115 Y HN 0.419 nan 8.280 nan 0.000 0.521 116 F N -1.893 118.192 119.950 0.226 0.000 2.797 116 F HA 0.026 4.571 4.527 0.030 0.000 0.302 116 F C 2.189 178.094 175.800 0.175 0.000 1.130 116 F CA 0.428 58.541 58.000 0.190 0.000 1.387 116 F CB -0.231 38.875 39.000 0.177 0.000 1.107 116 F HN -0.184 nan 8.300 nan 0.000 0.577 117 S N -0.790 115.118 115.700 0.346 0.000 2.446 117 S HA 0.058 4.546 4.470 0.030 0.000 0.225 117 S C 0.819 175.545 174.600 0.210 0.000 1.016 117 S CA 0.182 58.542 58.200 0.267 0.000 0.943 117 S CB 0.065 63.425 63.200 0.266 0.000 0.786 117 S HN -0.095 nan 8.310 nan 0.000 0.508 118 V N 5.447 125.478 119.914 0.194 0.000 2.408 118 V HA 0.230 4.368 4.120 0.030 0.000 0.267 118 V C -2.175 173.965 176.094 0.077 0.000 1.047 118 V CA -2.098 60.272 62.300 0.117 0.000 0.937 118 V CB 0.492 32.368 31.823 0.089 0.000 0.999 118 V HN 0.194 nan 8.190 nan 0.000 0.472 119 P HA 0.117 nan 4.420 nan 0.000 0.271 119 P C -0.503 176.818 177.300 0.034 0.000 1.216 119 P CA -0.352 62.788 63.100 0.066 0.000 0.771 119 P CB 1.421 33.166 31.700 0.076 0.000 0.864 120 L N 3.045 124.280 121.223 0.020 0.000 2.439 120 L HA 0.286 4.644 4.340 0.030 0.000 0.261 120 L C 0.507 177.390 176.870 0.022 0.000 1.153 120 L CA -0.173 54.657 54.840 -0.017 0.000 0.808 120 L CB -0.072 41.944 42.059 -0.071 0.000 1.126 120 L HN 0.357 nan 8.230 nan 0.000 0.460 121 D N 2.710 123.124 120.400 0.023 0.000 2.426 121 D HA -0.079 4.579 4.640 0.030 0.000 0.261 121 D C 0.855 177.214 176.300 0.100 0.000 1.245 121 D CA 0.056 54.099 54.000 0.072 0.000 0.917 121 D CB 0.877 41.735 40.800 0.097 0.000 1.123 121 D HN 0.650 nan 8.370 nan 0.000 0.508 122 E N 3.828 124.073 120.200 0.075 0.000 2.136 122 E HA -0.291 4.077 4.350 0.030 0.000 0.202 122 E C 1.015 177.651 176.600 0.060 0.000 1.019 122 E CA 1.745 58.181 56.400 0.061 0.000 0.819 122 E CB -0.468 29.260 29.700 0.047 0.000 0.739 122 E HN 0.631 nan 8.360 nan 0.000 0.458 123 D N 0.500 120.950 120.400 0.084 0.000 2.084 123 D HA -0.118 4.540 4.640 0.030 0.000 0.194 123 D C 1.796 178.137 176.300 0.068 0.000 0.990 123 D CA 1.214 55.258 54.000 0.074 0.000 0.826 123 D CB -0.544 40.324 40.800 0.113 0.000 0.971 123 D HN 0.150 nan 8.370 nan 0.000 0.453 124 F N 1.638 121.596 119.950 0.014 0.000 2.202 124 F HA -0.136 4.409 4.527 0.030 0.000 0.301 124 F C 2.025 177.772 175.800 -0.088 0.000 1.082 124 F CA 1.172 59.203 58.000 0.051 0.000 1.313 124 F CB 0.062 39.102 39.000 0.068 0.000 1.024 124 F HN -0.205 nan 8.300 nan 0.000 0.495 125 R N 0.708 121.271 120.500 0.104 0.000 2.198 125 R HA -0.288 4.070 4.340 0.030 0.000 0.258 125 R C 2.055 178.300 176.300 -0.092 0.000 1.173 125 R CA 2.145 58.264 56.100 0.031 0.000 0.991 125 R CB -0.785 29.537 30.300 0.037 0.000 0.879 125 R HN 0.464 nan 8.270 nan 0.000 0.460 126 K N -0.513 119.728 120.400 -0.265 0.000 2.280 126 K HA -0.154 4.184 4.320 0.030 0.000 0.202 126 K C 1.135 177.530 176.600 -0.341 0.000 1.047 126 K CA 1.504 57.608 56.287 -0.304 0.000 0.942 126 K CB -0.237 32.043 32.500 -0.366 0.000 0.739 126 K HN 0.211 nan 8.250 nan 0.000 0.457 127 Y N 2.273 122.375 120.300 -0.330 0.000 2.519 127 Y HA -0.028 4.540 4.550 0.030 0.000 0.287 127 Y C 2.265 178.085 175.900 -0.134 0.000 1.128 127 Y CA 1.047 58.847 58.100 -0.499 0.000 1.282 127 Y CB -0.410 37.502 38.460 -0.913 0.000 1.027 127 Y HN 0.282 nan 8.280 nan 0.000 0.551 128 T N -2.006 112.608 114.554 0.100 0.000 3.194 128 T HA 0.356 4.724 4.350 0.030 0.000 0.251 128 T C 0.910 175.854 174.700 0.407 0.000 1.132 128 T CA 0.100 62.412 62.100 0.353 0.000 1.028 128 T CB -0.689 68.391 68.868 0.354 0.000 0.976 128 T HN 0.205 nan 8.240 nan 0.000 0.535 129 A N 1.793 124.742 122.820 0.215 0.000 2.511 129 A HA 0.536 4.874 4.320 0.030 0.000 0.242 129 A C -0.027 177.668 177.584 0.186 0.000 1.069 129 A CA -0.495 51.593 52.037 0.085 0.000 0.763 129 A CB -0.470 18.570 19.000 0.065 0.000 1.001 129 A HN 0.732 nan 8.150 nan 0.000 0.498 130 F N -0.677 119.359 119.950 0.144 0.000 2.643 130 F HA 0.833 5.378 4.527 0.030 0.000 0.314 130 F C -0.376 175.486 175.800 0.103 0.000 1.096 130 F CA -0.980 57.079 58.000 0.098 0.000 0.953 130 F CB 1.250 40.287 39.000 0.061 0.000 1.345 130 F HN 0.325 nan 8.300 nan 0.000 0.468 131 T N 3.157 117.948 114.554 0.396 0.000 2.848 131 T HA 0.555 4.923 4.350 0.030 0.000 0.285 131 T C -0.844 174.025 174.700 0.281 0.000 0.995 131 T CA -0.430 61.833 62.100 0.271 0.000 0.970 131 T CB 1.498 70.455 68.868 0.148 0.000 0.976 131 T HN 0.485 nan 8.240 nan 0.000 0.441 132 I N 5.939 126.665 120.570 0.261 0.000 2.306 132 I HA 0.289 4.477 4.170 0.030 0.000 0.288 132 I C -1.660 174.534 176.117 0.129 0.000 1.036 132 I CA -2.803 58.619 61.300 0.203 0.000 1.221 132 I CB 0.534 38.675 38.000 0.234 0.000 1.385 132 I HN 0.362 nan 8.210 nan 0.000 0.472 133 P HA 0.149 nan 4.420 nan 0.000 0.288 133 P C -0.151 177.184 177.300 0.057 0.000 1.291 133 P CA -0.248 62.899 63.100 0.079 0.000 0.766 133 P CB 1.294 33.046 31.700 0.087 0.000 1.242 134 S N -2.024 113.701 115.700 0.041 0.000 2.634 134 S HA 0.419 4.907 4.470 0.030 0.000 0.296 134 S C 1.507 176.121 174.600 0.023 0.000 1.104 134 S CA -0.901 57.315 58.200 0.026 0.000 0.920 134 S CB 0.247 63.458 63.200 0.018 0.000 1.111 134 S HN 0.329 nan 8.310 nan 0.000 0.493 135 I N 2.231 122.809 120.570 0.012 0.000 2.352 135 I HA -0.337 3.851 4.170 0.030 0.000 0.214 135 I C 1.392 177.519 176.117 0.016 0.000 0.961 135 I CA 2.163 63.469 61.300 0.010 0.000 1.290 135 I CB -0.686 37.316 38.000 0.003 0.000 0.997 135 I HN 0.818 nan 8.210 nan 0.000 0.375 136 N N 1.458 120.165 118.700 0.013 0.000 2.410 136 N HA 0.086 4.844 4.740 0.030 0.000 0.231 136 N C 0.084 175.603 175.510 0.015 0.000 1.172 136 N CA -0.067 52.991 53.050 0.013 0.000 0.849 136 N CB -0.426 38.066 38.487 0.009 0.000 1.116 136 N HN 0.553 nan 8.380 nan 0.000 0.485 143 R N 4.469 124.832 120.500 -0.229 0.000 2.540 143 R HA 0.843 5.201 4.340 0.030 0.000 0.287 143 R C -1.324 174.657 176.300 -0.532 0.000 0.980 143 R CA -0.783 55.165 56.100 -0.253 0.000 0.966 143 R CB 1.870 32.055 30.300 -0.192 0.000 1.106 143 R HN 0.473 nan 8.270 nan 0.000 0.480 144 Y N -0.559 119.428 120.300 -0.522 0.000 2.728 144 Y HA 0.265 4.833 4.550 0.030 0.000 0.330 144 Y C -0.628 174.808 175.900 -0.774 0.000 1.234 144 Y CA -0.900 56.811 58.100 -0.649 0.000 1.070 144 Y CB 2.111 40.113 38.460 -0.762 0.000 1.300 144 Y HN 0.529 nan 8.280 nan 0.000 0.467 145 Q N -0.815 118.802 119.800 -0.305 0.000 2.522 145 Q HA 0.513 4.871 4.340 0.030 0.000 0.285 145 Q C -2.346 173.650 176.000 -0.006 0.000 0.982 145 Q CA -1.085 54.642 55.803 -0.127 0.000 0.805 145 Q CB 1.924 30.635 28.738 -0.045 0.000 1.457 145 Q HN 0.585 nan 8.270 nan 0.000 0.394 146 Y N 1.113 121.494 120.300 0.134 0.000 2.301 146 Y HA 0.345 4.913 4.550 0.030 0.000 0.325 146 Y C 0.713 176.650 175.900 0.062 0.000 1.203 146 Y CA -0.129 58.053 58.100 0.136 0.000 1.255 146 Y CB 1.165 39.699 38.460 0.122 0.000 1.232 146 Y HN 0.716 nan 8.280 nan 0.000 0.501 147 N N 0.928 119.764 118.700 0.227 0.000 2.171 147 N HA 0.122 4.880 4.740 0.030 0.000 0.212 147 N C -1.029 174.559 175.510 0.129 0.000 1.184 147 N CA 0.320 53.454 53.050 0.140 0.000 0.888 147 N CB 1.628 40.183 38.487 0.113 0.000 1.038 147 N HN 0.329 nan 8.380 nan 0.000 0.517 148 V N 0.766 120.776 119.914 0.159 0.000 3.114 148 V HA 0.387 4.525 4.120 0.030 0.000 0.308 148 V C -0.871 175.172 176.094 -0.085 0.000 1.168 148 V CA -0.990 61.354 62.300 0.074 0.000 1.015 148 V CB 2.373 34.286 31.823 0.150 0.000 1.050 148 V HN -0.044 nan 8.190 nan 0.000 0.433 149 L N 5.408 126.535 121.223 -0.160 0.000 2.667 149 L HA 0.134 4.492 4.340 0.030 0.000 0.278 149 L C -2.184 174.350 176.870 -0.560 0.000 1.217 149 L CA -0.670 54.003 54.840 -0.277 0.000 0.935 149 L CB 0.005 41.925 42.059 -0.231 0.000 1.193 149 L HN 0.508 nan 8.230 nan 0.000 0.493 150 P HA 0.171 nan 4.420 nan 0.000 0.282 150 P C -0.877 176.190 177.300 -0.389 0.000 1.249 150 P CA -0.745 61.836 63.100 -0.866 0.000 0.806 150 P CB 0.811 31.835 31.700 -1.127 0.000 0.984 151 Q N 1.434 121.132 119.800 -0.171 0.000 2.297 151 Q HA 0.419 4.777 4.340 0.030 0.000 0.267 151 Q C 1.196 177.325 176.000 0.215 0.000 1.006 151 Q CA 1.535 57.454 55.803 0.194 0.000 0.896 151 Q CB -0.525 28.448 28.738 0.392 0.000 1.186 151 Q HN 0.778 nan 8.270 nan 0.000 0.392 152 G N 2.924 111.847 108.800 0.205 0.000 2.175 152 G HA2 -0.273 3.705 3.960 0.030 0.000 0.244 152 G HA3 -0.273 3.705 3.960 0.030 0.000 0.244 152 G C -0.638 174.376 174.900 0.190 0.000 0.982 152 G CA 0.029 45.251 45.100 0.204 0.000 0.641 152 G HN 0.659 nan 8.290 nan 0.000 0.527 153 W N 2.024 123.216 121.300 -0.180 0.000 2.390 153 W HA 0.653 5.331 4.660 0.030 0.000 0.312 153 W C 1.225 177.611 176.519 -0.222 0.000 1.123 153 W CA -0.608 56.548 57.345 -0.315 0.000 1.202 153 W CB 0.887 29.945 29.460 -0.671 0.000 1.251 153 W HN 0.145 nan 8.180 nan 0.000 0.511 154 K N 2.982 122.900 120.400 -0.803 0.000 2.067 154 K HA -0.291 4.047 4.320 0.030 0.000 0.226 154 K C 1.817 177.709 176.600 -1.180 0.000 1.046 154 K CA 2.757 58.543 56.287 -0.835 0.000 0.967 154 K CB -0.884 31.254 32.500 -0.603 0.000 0.749 154 K HN 0.807 nan 8.250 nan 0.000 0.456 155 G N -0.816 106.656 108.800 -2.213 0.000 2.744 155 G HA2 -0.095 3.883 3.960 0.030 0.000 0.211 155 G HA3 -0.095 3.883 3.960 0.030 0.000 0.211 155 G C 1.227 175.337 174.900 -1.318 0.000 1.143 155 G CA 0.602 44.391 45.100 -2.186 0.000 0.788 155 G HN 0.323 nan 8.290 nan 0.000 0.534 156 S N 1.981 117.143 115.700 -0.897 0.000 2.365 156 S HA -0.114 4.373 4.470 0.030 0.000 0.221 156 S C 0.195 174.397 174.600 -0.662 0.000 1.037 156 S CA 1.649 59.496 58.200 -0.589 0.000 1.060 156 S CB -1.030 61.831 63.200 -0.564 0.000 0.974 156 S HN 0.309 nan 8.310 nan 0.000 0.427 157 P HA -0.172 nan 4.420 nan 0.000 0.214 157 P C 1.557 178.723 177.300 -0.224 0.000 1.169 157 P CA 1.836 64.786 63.100 -0.250 0.000 0.908 157 P CB -0.252 31.366 31.700 -0.136 0.000 0.791 158 A N -0.761 121.834 122.820 -0.376 0.000 1.873 158 A HA -0.231 4.107 4.320 0.030 0.000 0.218 158 A C 2.312 179.717 177.584 -0.299 0.000 1.193 158 A CA 2.111 53.936 52.037 -0.353 0.000 0.629 158 A CB -1.794 16.861 19.000 -0.574 0.000 0.826 158 A HN 0.134 nan 8.150 nan 0.000 0.447 159 I N -2.045 118.281 120.570 -0.408 0.000 2.286 159 I HA -0.223 3.965 4.170 0.030 0.000 0.248 159 I C 2.353 178.363 176.117 -0.180 0.000 1.115 159 I CA 1.614 62.760 61.300 -0.256 0.000 1.392 159 I CB -0.302 37.557 38.000 -0.234 0.000 1.065 159 I HN 0.470 nan 8.210 nan 0.000 0.418 160 F N 1.446 121.199 119.950 -0.328 0.000 2.234 160 F HA -0.215 4.330 4.527 0.030 0.000 0.299 160 F C 2.464 178.167 175.800 -0.162 0.000 1.087 160 F CA 1.427 59.273 58.000 -0.256 0.000 1.340 160 F CB -0.140 38.634 39.000 -0.377 0.000 1.031 160 F HN -0.022 nan 8.300 nan 0.000 0.500 161 Q N 0.611 120.364 119.800 -0.079 0.000 1.990 161 Q HA -0.160 4.198 4.340 0.030 0.000 0.200 161 Q C 2.597 178.477 176.000 -0.200 0.000 0.980 161 Q CA 2.666 58.410 55.803 -0.099 0.000 0.832 161 Q CB -0.473 28.245 28.738 -0.033 0.000 0.897 161 Q HN 0.494 nan 8.270 nan 0.000 0.427 162 S N -0.945 114.658 115.700 -0.160 0.000 2.370 162 S HA -0.177 4.311 4.470 0.030 0.000 0.226 162 S C 2.206 176.681 174.600 -0.207 0.000 1.033 162 S CA 1.375 59.491 58.200 -0.141 0.000 1.011 162 S CB -0.777 62.370 63.200 -0.089 0.000 0.852 162 S HN 0.274 nan 8.310 nan 0.000 0.457 163 S N 1.708 117.245 115.700 -0.271 0.000 2.359 163 S HA -0.150 4.338 4.470 0.030 0.000 0.223 163 S C 1.875 176.237 174.600 -0.397 0.000 1.039 163 S CA 1.882 59.891 58.200 -0.317 0.000 1.042 163 S CB -0.576 62.403 63.200 -0.369 0.000 0.915 163 S HN 0.546 nan 8.310 nan 0.000 0.439 164 M N 1.796 121.087 119.600 -0.514 0.000 2.080 164 M HA -0.107 4.391 4.480 0.030 0.000 0.260 164 M C 1.986 178.100 176.300 -0.311 0.000 1.068 164 M CA 1.867 56.885 55.300 -0.469 0.000 1.109 164 M CB -1.438 30.855 32.600 -0.511 0.000 1.342 164 M HN 0.271 nan 8.290 nan 0.000 0.405 165 T N 0.266 114.682 114.554 -0.230 0.000 2.759 165 T HA -0.178 4.190 4.350 0.030 0.000 0.269 165 T C 1.845 176.445 174.700 -0.167 0.000 1.042 165 T CA 1.673 63.678 62.100 -0.158 0.000 1.140 165 T CB -0.272 68.533 68.868 -0.104 0.000 0.864 165 T HN 0.440 nan 8.240 nan 0.000 0.455 166 K N 0.810 121.090 120.400 -0.200 0.000 1.965 166 K HA 0.053 4.391 4.320 0.030 0.000 0.214 166 K C 2.174 178.613 176.600 -0.269 0.000 1.046 166 K CA 1.305 57.473 56.287 -0.198 0.000 0.944 166 K CB -0.423 31.950 32.500 -0.211 0.000 0.726 166 K HN 0.267 nan 8.250 nan 0.000 0.441 167 I N 1.280 121.591 120.570 -0.432 0.000 2.730 167 I HA -0.260 3.928 4.170 0.030 0.000 0.266 167 I C 1.602 177.469 176.117 -0.417 0.000 1.228 167 I CA 0.737 61.671 61.300 -0.611 0.000 1.445 167 I CB -0.131 37.397 38.000 -0.786 0.000 1.102 167 I HN 0.154 nan 8.210 nan 0.000 0.464 168 L N -0.351 120.700 121.223 -0.287 0.000 2.556 168 L HA 0.052 4.410 4.340 0.030 0.000 0.226 168 L C 2.298 179.127 176.870 -0.067 0.000 1.089 168 L CA 0.903 55.617 54.840 -0.210 0.000 0.864 168 L CB -0.517 41.434 42.059 -0.180 0.000 1.067 168 L HN 0.111 nan 8.230 nan 0.000 0.477 169 E N 0.997 121.162 120.200 -0.059 0.000 2.097 169 E HA -0.211 4.157 4.350 0.030 0.000 0.196 169 E C -0.806 175.822 176.600 0.047 0.000 1.000 169 E CA 1.838 58.234 56.400 -0.006 0.000 0.804 169 E CB -0.654 29.035 29.700 -0.018 0.000 0.740 169 E HN 0.317 nan 8.360 nan 0.000 0.454 170 P HA -0.163 nan 4.420 nan 0.000 0.210 170 P C 1.731 179.137 177.300 0.175 0.000 1.192 170 P CA 1.060 64.254 63.100 0.157 0.000 0.913 170 P CB -0.620 31.242 31.700 0.270 0.000 0.774 171 F N 1.324 121.335 119.950 0.101 0.000 2.087 171 F HA -0.227 4.318 4.527 0.030 0.000 0.299 171 F C 2.660 178.464 175.800 0.008 0.000 1.100 171 F CA 1.777 59.818 58.000 0.069 0.000 1.226 171 F CB -0.434 38.539 39.000 -0.046 0.000 0.983 171 F HN -0.272 nan 8.300 nan 0.000 0.479 172 R N 0.293 120.941 120.500 0.247 0.000 2.094 172 R HA -0.186 4.172 4.340 0.030 0.000 0.239 172 R C 2.296 178.609 176.300 0.022 0.000 1.137 172 R CA 1.690 57.874 56.100 0.139 0.000 0.943 172 R CB -0.414 29.938 30.300 0.087 0.000 0.850 172 R HN 0.225 nan 8.270 nan 0.000 0.433 173 K N 1.066 121.475 120.400 0.015 0.000 1.987 173 K HA -0.230 4.108 4.320 0.030 0.000 0.216 173 K C 2.108 178.678 176.600 -0.051 0.000 1.051 173 K CA 1.724 58.005 56.287 -0.009 0.000 0.942 173 K CB -0.531 31.974 32.500 0.007 0.000 0.722 173 K HN 0.372 nan 8.250 nan 0.000 0.444 174 Q N 0.519 120.266 119.800 -0.090 0.000 2.133 174 Q HA -0.120 4.238 4.340 0.030 0.000 0.208 174 Q C 0.257 176.152 176.000 -0.175 0.000 0.991 174 Q CA 1.065 56.784 55.803 -0.139 0.000 0.867 174 Q CB -0.095 28.522 28.738 -0.203 0.000 0.911 174 Q HN 0.308 nan 8.270 nan 0.000 0.417 175 N N 0.669 119.223 118.700 -0.244 0.000 3.044 175 N HA 0.125 4.883 4.740 0.030 0.000 0.254 175 N C -2.151 173.317 175.510 -0.071 0.000 1.253 175 N CA -0.867 52.067 53.050 -0.194 0.000 0.944 175 N CB 1.194 39.475 38.487 -0.343 0.000 1.217 175 N HN 0.203 nan 8.380 nan 0.000 0.498 176 P HA -0.057 nan 4.420 nan 0.000 0.229 176 P C 0.365 177.668 177.300 0.006 0.000 1.160 176 P CA 0.869 63.964 63.100 -0.008 0.000 0.777 176 P CB 0.336 32.030 31.700 -0.010 0.000 0.814 177 D N -0.879 119.522 120.400 0.002 0.000 2.340 177 D HA 0.036 4.694 4.640 0.030 0.000 0.220 177 D C 0.856 177.178 176.300 0.035 0.000 1.039 177 D CA -0.083 53.927 54.000 0.016 0.000 0.866 177 D CB -0.483 40.324 40.800 0.011 0.000 0.913 177 D HN 0.220 nan 8.370 nan 0.000 0.523 178 I N -0.020 120.574 120.570 0.041 0.000 2.793 178 I HA 0.348 4.536 4.170 0.030 0.000 0.313 178 I C -0.581 175.580 176.117 0.074 0.000 0.998 178 I CA -1.251 60.094 61.300 0.074 0.000 1.140 178 I CB 2.387 40.450 38.000 0.106 0.000 1.327 178 I HN -0.282 nan 8.210 nan 0.000 0.491 179 V N 5.744 125.707 119.914 0.081 0.000 2.488 179 V HA 0.421 4.559 4.120 0.030 0.000 0.293 179 V C -0.345 175.781 176.094 0.054 0.000 1.027 179 V CA -0.353 61.982 62.300 0.059 0.000 0.862 179 V CB 1.647 33.493 31.823 0.039 0.000 1.008 179 V HN 0.411 nan 8.190 nan 0.000 0.428 180 I N 4.200 124.797 120.570 0.044 0.000 2.460 180 I HA 0.654 4.842 4.170 0.030 0.000 0.298 180 I C -0.251 175.879 176.117 0.022 0.000 0.989 180 I CA -0.456 60.861 61.300 0.028 0.000 1.173 180 I CB 1.850 39.852 38.000 0.004 0.000 1.338 180 I HN 0.665 nan 8.210 nan 0.000 0.456 181 C N 6.093 125.415 119.300 0.037 0.000 2.535 181 C HA 0.506 4.984 4.460 0.030 0.000 0.319 181 C C -0.656 174.401 174.990 0.111 0.000 1.171 181 C CA -0.208 58.828 59.018 0.031 0.000 1.394 181 C CB 1.337 29.045 27.740 -0.053 0.000 1.990 181 C HN 0.922 nan 8.230 nan 0.000 0.466 182 Q N 3.189 123.059 119.800 0.116 0.000 2.348 182 Q HA 0.640 4.998 4.340 0.030 0.000 0.271 182 Q C -2.107 174.063 176.000 0.283 0.000 1.067 182 Q CA -0.527 55.387 55.803 0.185 0.000 0.839 182 Q CB 2.306 31.108 28.738 0.107 0.000 1.354 182 Q HN 0.888 nan 8.270 nan 0.000 0.447 183 Y N 4.395 124.811 120.300 0.193 0.000 2.252 183 Y HA 0.268 4.836 4.550 0.030 0.000 0.318 183 Y C -0.264 175.764 175.900 0.214 0.000 1.220 183 Y CA -0.171 58.058 58.100 0.215 0.000 1.207 183 Y CB 0.524 39.165 38.460 0.303 0.000 1.244 183 Y HN 1.022 nan 8.280 nan 0.000 0.404 184 M N 2.803 122.250 119.600 -0.255 0.000 7.319 184 M HA -0.318 4.180 4.480 0.030 0.000 0.243 184 M C 0.037 176.335 176.300 -0.003 0.000 0.480 184 M CA 3.075 58.275 55.300 -0.167 0.000 1.311 184 M CB -1.201 31.317 32.600 -0.135 0.000 0.421 184 M HN 0.795 nan 8.290 nan 0.000 0.341 185 D N -1.032 119.370 120.400 0.003 0.000 2.527 185 D HA 0.335 4.993 4.640 0.030 0.000 0.224 185 D C -0.788 175.537 176.300 0.043 0.000 1.217 185 D CA -0.187 53.794 54.000 -0.033 0.000 0.819 185 D CB 0.150 40.854 40.800 -0.161 0.000 1.061 185 D HN 0.353 nan 8.370 nan 0.000 0.515 186 D N 0.980 121.452 120.400 0.120 0.000 2.303 186 D HA 0.302 4.960 4.640 0.030 0.000 0.236 186 D C -1.070 175.237 176.300 0.012 0.000 1.068 186 D CA -0.566 53.449 54.000 0.025 0.000 0.830 186 D CB 2.079 42.965 40.800 0.143 0.000 1.109 186 D HN 0.045 nan 8.370 nan 0.000 0.496 187 L N 4.125 125.231 121.223 -0.194 0.000 2.280 187 L HA 0.341 4.699 4.340 0.030 0.000 0.287 187 L C -1.550 175.112 176.870 -0.346 0.000 1.023 187 L CA -0.570 54.192 54.840 -0.129 0.000 0.819 187 L CB 0.432 42.434 42.059 -0.095 0.000 1.212 187 L HN 0.198 nan 8.230 nan 0.000 0.420 188 Y N 4.346 124.576 120.300 -0.117 0.000 2.331 188 Y HA 0.642 5.211 4.550 0.030 0.000 0.338 188 Y C -0.151 175.688 175.900 -0.101 0.000 0.992 188 Y CA -0.818 57.180 58.100 -0.170 0.000 1.121 188 Y CB 1.680 39.977 38.460 -0.271 0.000 1.184 188 Y HN 0.278 nan 8.280 nan 0.000 0.469 189 V N 2.543 122.486 119.914 0.048 0.000 2.588 189 V HA 0.943 5.081 4.120 0.030 0.000 0.304 189 V C 0.106 176.306 176.094 0.177 0.000 1.042 189 V CA -0.765 61.580 62.300 0.076 0.000 0.877 189 V CB 1.491 33.325 31.823 0.018 0.000 0.996 189 V HN 0.920 nan 8.190 nan 0.000 0.425 190 G N 2.114 111.019 108.800 0.175 0.000 2.733 190 G HA2 0.922 4.900 3.960 0.030 0.000 0.288 190 G HA3 0.922 4.900 3.960 0.030 0.000 0.288 190 G C -0.799 174.236 174.900 0.226 0.000 1.373 190 G CA -0.043 45.193 45.100 0.227 0.000 0.895 190 G HN 1.322 nan 8.290 nan 0.000 0.479 191 S N -1.529 114.295 115.700 0.206 0.000 2.656 191 S HA 0.440 4.928 4.470 0.030 0.000 0.265 191 S C -1.585 173.082 174.600 0.112 0.000 1.132 191 S CA -0.661 57.641 58.200 0.171 0.000 0.819 191 S CB 1.710 65.063 63.200 0.254 0.000 1.119 191 S HN 0.360 nan 8.310 nan 0.000 0.476 192 D N 0.766 121.221 120.400 0.091 0.000 2.593 192 D HA 0.383 5.041 4.640 0.030 0.000 0.241 192 D C 0.130 176.469 176.300 0.065 0.000 1.257 192 D CA -0.015 54.020 54.000 0.058 0.000 0.828 192 D CB 0.181 41.004 40.800 0.037 0.000 1.049 192 D HN 0.385 nan 8.370 nan 0.000 0.490 193 L N 0.219 121.505 121.223 0.105 0.000 2.488 193 L HA 0.257 4.615 4.340 0.030 0.000 0.249 193 L C 1.032 177.952 176.870 0.082 0.000 1.151 193 L CA -0.643 54.255 54.840 0.095 0.000 0.806 193 L CB 0.753 42.888 42.059 0.125 0.000 1.261 193 L HN -0.076 nan 8.230 nan 0.000 0.484 194 E N 1.031 121.274 120.200 0.070 0.000 2.331 194 E HA 0.061 4.428 4.350 0.030 0.000 0.272 194 E C 1.107 177.755 176.600 0.079 0.000 1.036 194 E CA -0.373 56.059 56.400 0.054 0.000 0.864 194 E CB 1.385 31.110 29.700 0.041 0.000 1.035 194 E HN 0.619 nan 8.360 nan 0.000 0.408 195 I N 2.456 123.059 120.570 0.056 0.000 2.182 195 I HA -0.277 3.911 4.170 0.030 0.000 0.248 195 I C 1.677 177.858 176.117 0.107 0.000 1.073 195 I CA 2.234 63.576 61.300 0.071 0.000 1.335 195 I CB -0.695 37.323 38.000 0.030 0.000 1.031 195 I HN 0.556 nan 8.210 nan 0.000 0.420 196 G N -0.159 108.687 108.800 0.076 0.000 2.402 196 G HA2 -0.214 3.764 3.960 0.030 0.000 0.216 196 G HA3 -0.214 3.764 3.960 0.030 0.000 0.216 196 G C 1.610 176.559 174.900 0.081 0.000 1.162 196 G CA 0.591 45.733 45.100 0.069 0.000 0.777 196 G HN 0.424 nan 8.290 nan 0.000 0.539 197 Q N 0.076 119.926 119.800 0.084 0.000 2.020 197 Q HA -0.134 4.224 4.340 0.030 0.000 0.202 197 Q C 2.195 178.256 176.000 0.100 0.000 0.982 197 Q CA 1.909 57.759 55.803 0.078 0.000 0.838 197 Q CB -0.630 28.149 28.738 0.069 0.000 0.899 197 Q HN 0.711 nan 8.270 nan 0.000 0.423 198 H N 0.593 119.691 119.070 0.047 0.000 2.265 198 H HA -0.144 4.431 4.556 0.030 0.000 0.293 198 H C 2.203 177.569 175.328 0.064 0.000 1.089 198 H CA 2.608 58.691 56.048 0.058 0.000 1.244 198 H CB -0.042 29.752 29.762 0.053 0.000 1.355 198 H HN 0.084 nan 8.280 nan 0.000 0.485 199 R N -0.378 120.240 120.500 0.195 0.000 2.136 199 R HA -0.220 4.138 4.340 0.030 0.000 0.242 199 R C 2.156 178.490 176.300 0.057 0.000 1.131 199 R CA 2.525 58.699 56.100 0.123 0.000 0.937 199 R CB -0.926 29.439 30.300 0.108 0.000 0.863 199 R HN 0.456 nan 8.270 nan 0.000 0.435 200 T N 1.566 116.153 114.554 0.055 0.000 2.597 200 T HA -0.176 4.192 4.350 0.030 0.000 0.267 200 T C 1.810 176.541 174.700 0.051 0.000 1.053 200 T CA 1.847 63.976 62.100 0.048 0.000 1.165 200 T CB -0.164 68.732 68.868 0.045 0.000 0.863 200 T HN 0.234 nan 8.240 nan 0.000 0.427 201 K N 0.822 121.244 120.400 0.036 0.000 2.044 201 K HA -0.030 4.308 4.320 0.030 0.000 0.210 201 K C 2.255 178.914 176.600 0.098 0.000 1.049 201 K CA 0.968 57.305 56.287 0.085 0.000 0.927 201 K CB -0.849 31.672 32.500 0.036 0.000 0.713 201 K HN 0.335 nan 8.250 nan 0.000 0.443 202 I N 1.193 121.737 120.570 -0.045 0.000 2.151 202 I HA -0.270 3.918 4.170 0.030 0.000 0.243 202 I C 2.371 178.484 176.117 -0.008 0.000 1.080 202 I CA 1.464 62.726 61.300 -0.064 0.000 1.339 202 I CB -1.045 36.919 38.000 -0.059 0.000 1.039 202 I HN 0.229 nan 8.210 nan 0.000 0.409 203 E N 1.225 121.443 120.200 0.030 0.000 2.085 203 E HA -0.265 4.103 4.350 0.030 0.000 0.194 203 E C 2.122 178.769 176.600 0.079 0.000 0.994 203 E CA 1.753 58.182 56.400 0.048 0.000 0.801 203 E CB -0.227 29.505 29.700 0.054 0.000 0.743 203 E HN 0.490 nan 8.360 nan 0.000 0.453 204 E N 0.005 120.283 120.200 0.130 0.000 2.058 204 E HA -0.217 4.150 4.350 0.030 0.000 0.194 204 E C 2.226 178.993 176.600 0.278 0.000 0.997 204 E CA 1.362 57.897 56.400 0.226 0.000 0.801 204 E CB -0.348 29.530 29.700 0.297 0.000 0.746 204 E HN 0.409 nan 8.360 nan 0.000 0.450 205 L N 0.781 122.085 121.223 0.136 0.000 1.989 205 L HA -0.248 4.110 4.340 0.030 0.000 0.211 205 L C 2.881 179.661 176.870 -0.150 0.000 1.071 205 L CA 1.930 56.507 54.840 -0.438 0.000 0.749 205 L CB -0.398 41.155 42.059 -0.844 0.000 0.890 205 L HN 0.197 nan 8.230 nan 0.000 0.431 206 R N -0.190 120.266 120.500 -0.074 0.000 2.113 206 R HA -0.270 4.088 4.340 0.030 0.000 0.244 206 R C 2.154 178.493 176.300 0.065 0.000 1.142 206 R CA 2.343 58.437 56.100 -0.009 0.000 0.953 206 R CB -0.248 30.057 30.300 0.008 0.000 0.860 206 R HN 0.550 nan 8.270 nan 0.000 0.438 207 Q N -1.287 118.570 119.800 0.096 0.000 2.488 207 Q HA -0.145 4.213 4.340 0.030 0.000 0.211 207 Q C 1.602 177.707 176.000 0.174 0.000 0.967 207 Q CA 0.650 56.521 55.803 0.113 0.000 0.926 207 Q CB 0.080 28.874 28.738 0.092 0.000 0.992 207 Q HN 0.486 nan 8.270 nan 0.000 0.506 208 H N 0.987 120.118 119.070 0.101 0.000 2.329 208 H HA 0.044 4.619 4.556 0.030 0.000 0.306 208 H C 1.812 177.296 175.328 0.260 0.000 1.062 208 H CA 1.015 57.174 56.048 0.185 0.000 1.364 208 H CB -0.069 29.797 29.762 0.173 0.000 1.409 208 H HN 0.174 nan 8.280 nan 0.000 0.519 209 L N 0.334 121.778 121.223 0.368 0.000 2.046 209 L HA -0.178 4.180 4.340 0.030 0.000 0.208 209 L C 2.714 179.777 176.870 0.321 0.000 1.077 209 L CA 0.858 55.870 54.840 0.287 0.000 0.747 209 L CB -0.562 41.541 42.059 0.073 0.000 0.896 209 L HN 0.204 nan 8.230 nan 0.000 0.432 210 L N 0.082 121.432 121.223 0.211 0.000 2.189 210 L HA -0.223 4.135 4.340 0.030 0.000 0.214 210 L C 2.581 179.531 176.870 0.133 0.000 1.097 210 L CA 1.684 56.613 54.840 0.147 0.000 0.764 210 L CB -0.605 41.513 42.059 0.099 0.000 0.900 210 L HN 0.117 nan 8.230 nan 0.000 0.436 211 R N -2.155 118.442 120.500 0.161 0.000 2.193 211 R HA -0.111 4.247 4.340 0.030 0.000 0.213 211 R C 0.415 176.631 176.300 -0.140 0.000 1.055 211 R CA 0.988 57.064 56.100 -0.040 0.000 0.995 211 R CB -0.107 30.088 30.300 -0.174 0.000 0.893 211 R HN 0.414 nan 8.270 nan 0.000 0.459 212 W N 0.047 121.390 121.300 0.072 0.000 2.987 212 W HA 0.345 5.023 4.660 0.030 0.000 0.441 212 W C 0.953 177.510 176.519 0.063 0.000 0.853 212 W CA 0.109 57.492 57.345 0.063 0.000 2.222 212 W CB 0.244 29.747 29.460 0.071 0.000 1.139 212 W HN 0.160 nan 8.180 nan 0.000 0.819 213 G N 0.488 109.408 108.800 0.200 0.000 2.196 213 G HA2 -0.344 3.634 3.960 0.030 0.000 0.268 213 G HA3 -0.344 3.634 3.960 0.030 0.000 0.268 213 G C 0.230 175.239 174.900 0.180 0.000 0.975 213 G CA 0.017 45.214 45.100 0.162 0.000 0.648 213 G HN 0.298 nan 8.290 nan 0.000 0.538 214 L N 2.277 123.628 121.223 0.214 0.000 2.387 214 L HA 0.292 4.650 4.340 0.030 0.000 0.267 214 L C 1.285 178.241 176.870 0.144 0.000 1.197 214 L CA 0.080 55.033 54.840 0.189 0.000 1.070 214 L CB 0.395 42.564 42.059 0.184 0.000 1.349 214 L HN 0.255 nan 8.230 nan 0.000 0.422 215 T N 1.644 116.273 114.554 0.124 0.000 2.888 215 T HA 0.161 4.529 4.350 0.030 0.000 0.301 215 T C 0.214 174.961 174.700 0.079 0.000 1.001 215 T CA 0.249 62.403 62.100 0.091 0.000 1.147 215 T CB 0.365 69.278 68.868 0.076 0.000 0.931 215 T HN 0.494 nan 8.240 nan 0.000 0.541 216 T N 7.264 121.854 114.554 0.061 0.000 2.900 216 T HA 0.563 4.931 4.350 0.030 0.000 0.295 216 T C -2.633 172.092 174.700 0.042 0.000 1.044 216 T CA -1.022 61.105 62.100 0.046 0.000 0.995 216 T CB 1.878 70.763 68.868 0.029 0.000 1.072 216 T HN 0.576 nan 8.240 nan 0.000 0.473 217 P HA 0.163 nan 4.420 nan 0.000 0.267 217 P C -0.524 176.815 177.300 0.066 0.000 1.209 217 P CA -0.347 62.792 63.100 0.065 0.000 0.763 217 P CB 0.397 32.148 31.700 0.086 0.000 0.816 218 D N 2.972 123.416 120.400 0.074 0.000 2.352 218 D HA -0.038 4.620 4.640 0.030 0.000 0.238 218 D C 1.155 177.498 176.300 0.071 0.000 1.286 218 D CA -0.268 53.772 54.000 0.066 0.000 0.923 218 D CB 0.461 41.299 40.800 0.063 0.000 1.146 218 D HN 0.100 nan 8.370 nan 0.000 0.471 219 K N -0.424 120.011 120.400 0.059 0.000 2.103 219 K HA -0.173 4.165 4.320 0.030 0.000 0.207 219 K C 1.788 178.417 176.600 0.049 0.000 1.048 219 K CA 1.446 57.765 56.287 0.054 0.000 0.930 219 K CB -0.182 32.349 32.500 0.051 0.000 0.716 219 K HN 0.298 nan 8.250 nan 0.000 0.444 220 K N -1.047 119.391 120.400 0.063 0.000 2.280 220 K HA -0.114 4.224 4.320 0.030 0.000 0.202 220 K C 0.062 176.719 176.600 0.093 0.000 1.047 220 K CA 1.309 57.639 56.287 0.070 0.000 0.942 220 K CB -0.092 32.459 32.500 0.085 0.000 0.739 220 K HN 0.243 nan 8.250 nan 0.000 0.457 221 H N -0.317 118.767 119.070 0.024 0.000 2.823 221 H HA 0.183 4.757 4.556 0.030 0.000 0.222 221 H C -1.183 174.161 175.328 0.028 0.000 1.414 221 H CA -0.514 55.548 56.048 0.024 0.000 1.289 221 H CB 0.112 29.885 29.762 0.018 0.000 1.970 221 H HN 0.171 nan 8.280 nan 0.000 0.517 222 Q N -0.539 119.267 119.800 0.009 0.000 3.017 222 Q HA 0.515 4.873 4.340 0.030 0.000 0.299 222 Q C -0.868 175.149 176.000 0.028 0.000 1.046 222 Q CA -1.381 54.446 55.803 0.040 0.000 0.821 222 Q CB 2.093 30.861 28.738 0.050 0.000 1.481 222 Q HN 0.057 nan 8.270 nan 0.000 0.494 223 K N 0.233 120.692 120.400 0.099 0.000 2.087 223 K HA 0.386 4.724 4.320 0.030 0.000 0.255 223 K C -0.647 176.108 176.600 0.257 0.000 0.988 223 K CA -0.635 55.767 56.287 0.192 0.000 0.915 223 K CB 1.064 33.764 32.500 0.334 0.000 1.043 223 K HN 0.427 nan 8.250 nan 0.000 0.457 224 E N 1.449 121.699 120.200 0.084 0.000 2.317 224 E HA 0.323 4.691 4.350 0.030 0.000 0.270 224 E C -2.572 173.615 176.600 -0.687 0.000 0.885 224 E CA -2.257 54.046 56.400 -0.162 0.000 0.760 224 E CB 1.639 31.269 29.700 -0.116 0.000 1.227 224 E HN 0.300 nan 8.360 nan 0.000 0.434 225 P HA 0.079 nan 4.420 nan 0.000 0.266 225 P C -2.313 174.663 177.300 -0.541 0.000 1.193 225 P CA -0.539 61.983 63.100 -0.964 0.000 0.770 225 P CB -0.220 31.188 31.700 -0.485 0.000 0.836 226 P HA 0.253 nan 4.420 nan 0.000 0.274 226 P C -1.038 176.081 177.300 -0.301 0.000 1.246 226 P CA 0.141 63.055 63.100 -0.311 0.000 0.795 226 P CB 0.382 32.014 31.700 -0.115 0.000 1.006 227 F N 0.279 120.358 119.950 0.215 0.000 2.493 227 F HA 0.269 4.814 4.527 0.030 0.000 0.329 227 F C 0.010 175.975 175.800 0.276 0.000 1.126 227 F CA -0.882 57.258 58.000 0.233 0.000 0.937 227 F CB 1.086 40.239 39.000 0.256 0.000 1.146 227 F HN 0.057 nan 8.300 nan 0.000 0.442 228 L N 4.767 126.265 121.223 0.457 0.000 2.363 228 L HA 0.072 4.430 4.340 0.030 0.000 0.286 228 L C -0.737 176.381 176.870 0.413 0.000 1.106 228 L CA 0.202 55.253 54.840 0.352 0.000 0.859 228 L CB -0.095 42.102 42.059 0.230 0.000 1.223 228 L HN 0.789 nan 8.230 nan 0.000 0.446 229 W N 8.364 129.753 121.300 0.149 0.000 2.289 229 W HA 0.221 4.898 4.660 0.029 0.000 0.342 229 W C -0.118 176.429 176.519 0.047 0.000 0.958 229 W CA -1.098 56.261 57.345 0.024 0.000 1.492 229 W CB 0.556 29.980 29.460 -0.060 0.000 1.336 229 W HN 0.565 nan 8.180 nan 0.000 0.371 230 M N 6.008 125.433 119.600 -0.293 0.000 3.807 230 M HA -0.296 4.202 4.480 0.030 0.000 0.158 230 M C 1.181 177.424 176.300 -0.095 0.000 1.499 230 M CA 1.810 56.917 55.300 -0.321 0.000 1.025 230 M CB -1.424 30.799 32.600 -0.628 0.000 1.331 230 M HN 0.797 nan 8.290 nan 0.000 0.387 231 G N -0.012 108.784 108.800 -0.006 0.000 2.345 231 G HA2 -0.261 3.717 3.960 0.030 0.000 0.218 231 G HA3 -0.261 3.717 3.960 0.030 0.000 0.218 231 G C -0.327 174.616 174.900 0.071 0.000 1.058 231 G CA -0.052 45.055 45.100 0.011 0.000 0.632 231 G HN 0.608 nan 8.290 nan 0.000 0.508 232 Y N 0.851 121.209 120.300 0.096 0.000 2.534 232 Y HA 0.730 5.297 4.550 0.029 0.000 0.329 232 Y C 0.403 176.454 175.900 0.252 0.000 1.154 232 Y CA -0.992 57.223 58.100 0.192 0.000 1.192 232 Y CB 1.432 40.012 38.460 0.199 0.000 1.275 232 Y HN 0.183 nan 8.280 nan 0.000 0.491 233 E N 1.883 122.364 120.200 0.467 0.000 2.129 233 E HA 0.460 4.828 4.350 0.030 0.000 0.268 233 E C -1.754 175.140 176.600 0.489 0.000 0.900 233 E CA -0.415 56.231 56.400 0.410 0.000 0.755 233 E CB 0.662 30.560 29.700 0.330 0.000 1.117 233 E HN 0.548 nan 8.360 nan 0.000 0.410 234 L N 5.684 127.223 121.223 0.526 0.000 2.262 234 L HA 0.424 4.782 4.340 0.030 0.000 0.288 234 L C -0.161 177.080 176.870 0.618 0.000 1.035 234 L CA -0.548 54.628 54.840 0.560 0.000 0.820 234 L CB 0.762 43.110 42.059 0.483 0.000 1.204 234 L HN 0.556 nan 8.230 nan 0.000 0.424 235 H N 3.435 122.683 119.070 0.295 0.000 2.533 235 H HA 0.241 4.816 4.556 0.031 0.000 0.343 235 H C -1.851 173.675 175.328 0.331 0.000 1.160 235 H CA -2.314 53.850 56.048 0.194 0.000 1.218 235 H CB 1.795 31.616 29.762 0.099 0.000 1.566 235 H HN 0.335 nan 8.280 nan 0.000 0.522 236 P HA -0.081 nan 4.420 nan 0.000 0.244 236 P C 0.085 177.585 177.300 0.334 0.000 1.211 236 P CA 1.003 64.262 63.100 0.265 0.000 0.760 236 P CB 0.178 31.953 31.700 0.126 0.000 0.961 237 D N -1.415 119.229 120.400 0.406 0.000 2.563 237 D HA 0.075 4.733 4.640 0.030 0.000 0.256 237 D C -0.136 176.218 176.300 0.090 0.000 1.400 237 D CA -0.143 54.028 54.000 0.285 0.000 0.800 237 D CB 0.366 41.245 40.800 0.133 0.000 1.145 237 D HN 0.188 nan 8.370 nan 0.000 0.501 238 K N -0.558 119.840 120.400 -0.003 0.000 2.880 238 K HA 0.294 4.632 4.320 0.030 0.000 0.302 238 K C -1.442 174.900 176.600 -0.430 0.000 1.135 238 K CA -1.108 54.868 56.287 -0.519 0.000 0.917 238 K CB 0.189 32.428 32.500 -0.435 0.000 1.387 238 K HN 0.084 nan 8.250 nan 0.000 0.380 239 W N 0.587 121.650 121.300 -0.395 0.000 2.820 239 W HA 0.798 5.474 4.660 0.028 0.000 0.350 239 W C -1.394 175.093 176.519 -0.053 0.000 1.116 239 W CA -1.071 56.203 57.345 -0.118 0.000 1.146 239 W CB 1.502 30.985 29.460 0.038 0.000 1.433 239 W HN 0.497 nan 8.180 nan 0.000 0.561 240 T N 0.948 115.750 114.554 0.413 0.000 2.903 240 T HA 0.327 4.695 4.350 0.030 0.000 0.299 240 T C -0.850 174.033 174.700 0.305 0.000 1.093 240 T CA -0.551 61.708 62.100 0.265 0.000 1.002 240 T CB 2.296 71.222 68.868 0.095 0.000 1.127 240 T HN 0.271 nan 8.240 nan 0.000 0.488 241 V N 3.422 123.417 119.914 0.135 0.000 2.338 241 V HA 0.236 4.373 4.120 0.030 0.000 0.255 241 V C 0.911 177.005 176.094 0.001 0.000 1.082 241 V CA -0.451 61.825 62.300 -0.041 0.000 0.951 241 V CB 0.472 32.243 31.823 -0.085 0.000 1.102 241 V HN 0.872 nan 8.190 nan 0.000 0.489 242 Q N 6.282 126.081 119.800 -0.001 0.000 2.430 242 Q HA 0.004 4.362 4.340 0.030 0.000 0.263 242 Q C -1.878 174.123 176.000 0.002 0.000 1.319 242 Q CA -1.091 54.722 55.803 0.018 0.000 0.926 242 Q CB -0.168 28.577 28.738 0.012 0.000 1.522 242 Q HN 0.536 nan 8.270 nan 0.000 0.506 243 P HA -0.192 nan 4.420 nan 0.000 0.265 243 P C -0.631 176.670 177.300 0.001 0.000 1.132 243 P CA 0.844 63.975 63.100 0.050 0.000 0.752 243 P CB 0.298 32.020 31.700 0.037 0.000 0.728 244 I N 3.393 123.963 120.570 0.001 0.000 2.359 244 I HA 0.227 4.415 4.170 0.030 0.000 0.294 244 I C -0.625 175.464 176.117 -0.046 0.000 0.987 244 I CA -0.871 60.401 61.300 -0.047 0.000 1.225 244 I CB 1.108 39.083 38.000 -0.041 0.000 1.366 244 I HN -0.089 nan 8.210 nan 0.000 0.466 245 V N 8.575 128.462 119.914 -0.044 0.000 2.348 245 V HA 0.261 4.398 4.120 0.030 0.000 0.270 245 V C 0.164 176.252 176.094 -0.010 0.000 1.037 245 V CA -0.509 61.775 62.300 -0.027 0.000 0.872 245 V CB 1.062 32.871 31.823 -0.023 0.000 1.002 245 V HN 0.537 nan 8.190 nan 0.000 0.464 246 L N 8.429 129.653 121.223 0.002 0.000 2.261 246 L HA 0.362 4.720 4.340 0.030 0.000 0.289 246 L C -1.679 175.236 176.870 0.074 0.000 1.059 246 L CA -1.553 53.313 54.840 0.043 0.000 0.816 246 L CB 1.279 43.357 42.059 0.032 0.000 1.191 246 L HN 0.473 nan 8.230 nan 0.000 0.431 247 P HA -0.019 nan 4.420 nan 0.000 0.264 247 P C -0.413 176.948 177.300 0.101 0.000 1.236 247 P CA -0.243 62.896 63.100 0.064 0.000 0.811 247 P CB 0.615 32.331 31.700 0.026 0.000 0.840 248 E N 4.593 124.829 120.200 0.060 0.000 2.299 248 E HA 0.116 4.484 4.350 0.030 0.000 0.272 248 E C 0.065 176.647 176.600 -0.030 0.000 1.043 248 E CA -0.038 56.408 56.400 0.077 0.000 0.895 248 E CB 0.313 30.039 29.700 0.043 0.000 1.011 248 E HN 0.479 nan 8.360 nan 0.000 0.432 249 K N 2.653 123.008 120.400 -0.075 0.000 2.495 249 K HA 0.400 4.738 4.320 0.030 0.000 0.268 249 K C -0.547 175.903 176.600 -0.249 0.000 1.008 249 K CA -0.764 55.347 56.287 -0.293 0.000 0.882 249 K CB 1.134 33.245 32.500 -0.648 0.000 1.443 249 K HN 0.134 nan 8.250 nan 0.000 0.447 250 D N 0.714 120.962 120.400 -0.254 0.000 2.113 250 D HA -0.072 4.586 4.640 0.030 0.000 0.206 250 D C 0.221 176.432 176.300 -0.150 0.000 0.979 250 D CA 1.566 55.478 54.000 -0.147 0.000 0.862 250 D CB -0.040 40.692 40.800 -0.113 0.000 1.013 250 D HN 0.605 nan 8.370 nan 0.000 0.455 251 S N -1.059 114.502 115.700 -0.231 0.000 2.472 251 S HA 0.558 5.045 4.470 0.030 0.000 0.303 251 S C -1.211 173.236 174.600 -0.255 0.000 1.099 251 S CA -0.957 57.164 58.200 -0.132 0.000 1.077 251 S CB 1.098 64.259 63.200 -0.065 0.000 1.031 251 S HN 0.187 nan 8.310 nan 0.000 0.487 252 W N 1.679 122.975 121.300 -0.006 0.000 2.529 252 W HA 0.538 5.217 4.660 0.031 0.000 0.321 252 W C 0.600 177.116 176.519 -0.004 0.000 1.047 252 W CA -0.478 56.864 57.345 -0.006 0.000 1.216 252 W CB 2.052 31.509 29.460 -0.006 0.000 1.357 252 W HN 0.874 nan 8.180 nan 0.000 0.489 253 T N -0.901 113.806 114.554 0.254 0.000 2.943 253 T HA 0.312 4.680 4.350 0.030 0.000 0.284 253 T C 0.845 175.644 174.700 0.166 0.000 1.015 253 T CA -0.723 61.469 62.100 0.153 0.000 1.042 253 T CB 1.403 70.321 68.868 0.084 0.000 1.055 253 T HN 0.222 nan 8.240 nan 0.000 0.500 254 V N 2.289 122.265 119.914 0.102 0.000 2.220 254 V HA -0.251 3.887 4.120 0.030 0.000 0.250 254 V C 2.916 179.058 176.094 0.080 0.000 1.056 254 V CA 2.562 64.906 62.300 0.074 0.000 1.016 254 V CB -1.365 30.487 31.823 0.048 0.000 0.639 254 V HN 1.007 nan 8.190 nan 0.000 0.446 255 N N 0.394 119.138 118.700 0.074 0.000 2.069 255 N HA -0.233 4.525 4.740 0.030 0.000 0.196 255 N C 1.506 177.076 175.510 0.100 0.000 1.024 255 N CA 2.167 55.258 53.050 0.069 0.000 0.869 255 N CB -0.542 37.978 38.487 0.056 0.000 1.035 255 N HN 0.534 nan 8.380 nan 0.000 0.434 256 D N 0.149 120.643 120.400 0.156 0.000 2.116 256 D HA -0.149 4.509 4.640 0.030 0.000 0.193 256 D C 2.030 178.474 176.300 0.240 0.000 0.998 256 D CA 0.805 54.962 54.000 0.262 0.000 0.836 256 D CB -0.312 40.753 40.800 0.441 0.000 0.951 256 D HN 0.316 nan 8.370 nan 0.000 0.449 257 I N 1.234 121.895 120.570 0.152 0.000 2.208 257 I HA -0.250 3.938 4.170 0.030 0.000 0.245 257 I C 2.362 178.469 176.117 -0.016 0.000 1.097 257 I CA 1.191 62.472 61.300 -0.032 0.000 1.363 257 I CB -1.088 36.872 38.000 -0.067 0.000 1.051 257 I HN 0.173 nan 8.210 nan 0.000 0.413 258 Q N 1.092 120.906 119.800 0.023 0.000 2.002 258 Q HA -0.235 4.123 4.340 0.030 0.000 0.204 258 Q C 2.233 178.251 176.000 0.030 0.000 0.988 258 Q CA 1.667 57.482 55.803 0.021 0.000 0.843 258 Q CB -0.320 28.436 28.738 0.030 0.000 0.908 258 Q HN 0.540 nan 8.270 nan 0.000 0.420 259 K N 0.547 120.977 120.400 0.049 0.000 2.074 259 K HA -0.197 4.141 4.320 0.030 0.000 0.209 259 K C 2.126 178.755 176.600 0.048 0.000 1.048 259 K CA 1.261 57.579 56.287 0.052 0.000 0.926 259 K CB -0.320 32.220 32.500 0.066 0.000 0.713 259 K HN 0.070 nan 8.250 nan 0.000 0.444 260 L N 1.060 122.312 121.223 0.048 0.000 2.017 260 L HA -0.152 4.206 4.340 0.030 0.000 0.208 260 L C 2.032 178.897 176.870 -0.008 0.000 1.073 260 L CA 1.514 56.364 54.840 0.016 0.000 0.745 260 L CB -0.294 41.728 42.059 -0.062 0.000 0.894 260 L HN -0.077 nan 8.230 nan 0.000 0.432 261 V N 0.285 120.186 119.914 -0.021 0.000 2.490 261 V HA -0.174 3.964 4.120 0.030 0.000 0.250 261 V C 2.626 178.738 176.094 0.031 0.000 1.061 261 V CA 1.537 63.830 62.300 -0.011 0.000 1.064 261 V CB -1.883 29.928 31.823 -0.020 0.000 0.670 261 V HN 0.633 nan 8.190 nan 0.000 0.461 262 G N 0.065 108.890 108.800 0.042 0.000 2.453 262 G HA2 -0.269 3.709 3.960 0.030 0.000 0.215 262 G HA3 -0.269 3.709 3.960 0.030 0.000 0.215 262 G C 1.616 176.583 174.900 0.111 0.000 1.201 262 G CA 0.950 46.093 45.100 0.072 0.000 0.784 262 G HN 0.403 nan 8.290 nan 0.000 0.545 263 K N -0.199 120.247 120.400 0.077 0.000 2.147 263 K HA 0.130 4.468 4.320 0.030 0.000 0.205 263 K C 2.394 179.079 176.600 0.141 0.000 1.049 263 K CA 0.228 56.563 56.287 0.080 0.000 0.936 263 K CB -0.420 32.082 32.500 0.003 0.000 0.722 263 K HN 0.161 nan 8.250 nan 0.000 0.446 264 L N 0.723 122.001 121.223 0.092 0.000 2.056 264 L HA -0.138 4.220 4.340 0.030 0.000 0.207 264 L C 1.871 178.817 176.870 0.127 0.000 1.078 264 L CA 1.672 56.562 54.840 0.085 0.000 0.749 264 L CB -1.189 40.883 42.059 0.021 0.000 0.901 264 L HN 0.274 nan 8.230 nan 0.000 0.433 265 N N -1.001 117.771 118.700 0.119 0.000 2.120 265 N HA -0.268 4.490 4.740 0.030 0.000 0.188 265 N C 1.843 177.435 175.510 0.136 0.000 1.024 265 N CA 1.491 54.602 53.050 0.102 0.000 0.852 265 N CB -0.300 38.236 38.487 0.082 0.000 1.003 265 N HN 0.341 nan 8.380 nan 0.000 0.424 266 W N 1.117 122.427 121.300 0.018 0.000 2.335 266 W HA -0.179 4.500 4.660 0.031 0.000 0.311 266 W C 2.236 178.772 176.519 0.029 0.000 1.213 266 W CA 2.116 59.472 57.345 0.019 0.000 1.274 266 W CB -0.450 29.017 29.460 0.012 0.000 1.148 266 W HN 0.128 nan 8.180 nan 0.000 0.498 267 A N 0.355 123.564 122.820 0.649 0.000 1.940 267 A HA -0.277 4.061 4.320 0.030 0.000 0.219 267 A C 2.025 179.766 177.584 0.262 0.000 1.176 267 A CA 2.666 55.057 52.037 0.590 0.000 0.631 267 A CB -1.629 17.638 19.000 0.445 0.000 0.814 267 A HN 0.454 nan 8.150 nan 0.000 0.446 268 S N -0.618 115.158 115.700 0.126 0.000 2.440 268 S HA -0.274 4.214 4.470 0.030 0.000 0.240 268 S C 1.805 176.369 174.600 -0.060 0.000 1.014 268 S CA 1.489 59.717 58.200 0.046 0.000 0.980 268 S CB -0.460 62.748 63.200 0.013 0.000 0.775 268 S HN 0.586 nan 8.310 nan 0.000 0.499 269 Q N 1.067 120.760 119.800 -0.179 0.000 1.993 269 Q HA 0.003 4.361 4.340 0.030 0.000 0.202 269 Q C 2.392 178.220 176.000 -0.287 0.000 0.984 269 Q CA 1.685 57.303 55.803 -0.308 0.000 0.837 269 Q CB -0.699 27.744 28.738 -0.492 0.000 0.902 269 Q HN 0.775 nan 8.270 nan 0.000 0.423 270 I N -1.900 118.505 120.570 -0.276 0.000 2.480 270 I HA -0.120 4.068 4.170 0.030 0.000 0.251 270 I C 0.225 176.180 176.117 -0.270 0.000 1.124 270 I CA 0.965 62.091 61.300 -0.290 0.000 1.444 270 I CB -0.068 37.725 38.000 -0.345 0.000 1.098 270 I HN -0.050 nan 8.210 nan 0.000 0.428 271 Y N 2.841 123.116 120.300 -0.042 0.000 2.888 271 Y HA 0.539 5.106 4.550 0.028 0.000 0.341 271 Y C -2.298 173.575 175.900 -0.045 0.000 1.241 271 Y CA -3.142 54.943 58.100 -0.026 0.000 1.440 271 Y CB -0.613 37.852 38.460 0.007 0.000 1.517 271 Y HN 0.125 nan 8.280 nan 0.000 0.518 272 P HA 0.260 nan 4.420 nan 0.000 0.271 272 P C 0.963 178.286 177.300 0.038 0.000 1.218 272 P CA 0.919 64.026 63.100 0.012 0.000 0.780 272 P CB 1.263 32.938 31.700 -0.042 0.000 0.901 273 G N 2.019 110.830 108.800 0.019 0.000 2.699 273 G HA2 -0.158 3.820 3.960 0.030 0.000 0.198 273 G HA3 -0.158 3.820 3.960 0.030 0.000 0.198 273 G C 0.119 175.021 174.900 0.003 0.000 1.033 273 G CA -0.536 44.570 45.100 0.011 0.000 0.728 273 G HN 0.430 nan 8.290 nan 0.000 0.484 274 I N 1.984 122.563 120.570 0.015 0.000 2.845 274 I HA 0.197 4.385 4.170 0.030 0.000 0.296 274 I C 0.585 176.697 176.117 -0.007 0.000 1.216 274 I CA 1.186 62.485 61.300 -0.001 0.000 1.438 274 I CB 0.538 38.553 38.000 0.024 0.000 1.342 274 I HN 0.252 nan 8.210 nan 0.000 0.577 275 K N 4.135 124.523 120.400 -0.020 0.000 2.477 275 K HA 0.563 4.901 4.320 0.030 0.000 0.255 275 K C -0.046 176.535 176.600 -0.031 0.000 0.952 275 K CA -0.570 55.703 56.287 -0.023 0.000 0.826 275 K CB 2.749 35.233 32.500 -0.027 0.000 1.331 275 K HN 0.407 nan 8.250 nan 0.000 0.437 276 V N -1.724 118.172 119.914 -0.030 0.000 3.415 276 V HA 0.211 4.349 4.120 0.030 0.000 0.315 276 V C 1.401 177.471 176.094 -0.040 0.000 1.516 276 V CA -0.260 62.016 62.300 -0.040 0.000 1.122 276 V CB 0.305 32.110 31.823 -0.030 0.000 0.988 276 V HN 0.769 nan 8.190 nan 0.000 0.474 277 R N 0.758 121.238 120.500 -0.034 0.000 2.097 277 R HA -0.233 4.125 4.340 0.030 0.000 0.236 277 R C 2.233 178.510 176.300 -0.038 0.000 1.135 277 R CA 2.819 58.900 56.100 -0.031 0.000 0.934 277 R CB -0.137 30.147 30.300 -0.027 0.000 0.846 277 R HN 0.542 nan 8.270 nan 0.000 0.431 278 Q N -0.063 119.710 119.800 -0.045 0.000 2.167 278 Q HA 0.003 4.361 4.340 0.030 0.000 0.202 278 Q C 0.247 176.207 176.000 -0.067 0.000 0.970 278 Q CA 0.653 56.426 55.803 -0.050 0.000 0.855 278 Q CB -0.089 28.619 28.738 -0.050 0.000 0.911 278 Q HN 0.127 nan 8.270 nan 0.000 0.438 282 L N 2.221 123.418 121.223 -0.044 0.000 2.551 282 L HA -0.079 4.278 4.340 0.030 0.000 0.230 282 L C 1.586 178.443 176.870 -0.022 0.000 1.163 282 L CA 1.346 56.163 54.840 -0.039 0.000 0.826 282 L CB -0.763 41.255 42.059 -0.067 0.000 0.943 282 L HN 0.226 nan 8.230 nan 0.000 0.452 283 L N -0.795 120.417 121.223 -0.018 0.000 2.416 283 L HA 0.084 4.442 4.340 0.030 0.000 0.216 283 L C 1.205 178.074 176.870 -0.001 0.000 1.098 283 L CA 0.348 55.184 54.840 -0.006 0.000 0.840 283 L CB -0.706 41.350 42.059 -0.005 0.000 0.981 283 L HN 0.174 nan 8.230 nan 0.000 0.462 284 R N 0.727 121.225 120.500 -0.004 0.000 2.526 284 R HA 0.104 4.462 4.340 0.030 0.000 0.319 284 R C 1.392 177.694 176.300 0.003 0.000 0.888 284 R CA 0.861 56.961 56.100 -0.001 0.000 1.127 284 R CB -0.453 29.845 30.300 -0.004 0.000 0.888 284 R HN 0.436 nan 8.270 nan 0.000 0.410 285 G N 1.847 110.650 108.800 0.005 0.000 2.267 285 G HA2 -0.384 3.594 3.960 0.030 0.000 0.257 285 G HA3 -0.384 3.594 3.960 0.030 0.000 0.257 285 G C 0.342 175.247 174.900 0.009 0.000 0.998 285 G CA 0.396 45.500 45.100 0.007 0.000 0.620 285 G HN 0.799 nan 8.290 nan 0.000 0.529 286 T N 0.292 114.852 114.554 0.010 0.000 2.591 286 T HA 0.202 4.570 4.350 0.030 0.000 0.245 286 T C 1.445 176.153 174.700 0.015 0.000 1.031 286 T CA 1.288 63.396 62.100 0.014 0.000 1.187 286 T CB 0.833 69.711 68.868 0.016 0.000 1.014 286 T HN 1.012 nan 8.240 nan 0.000 0.488 287 K N 2.028 122.437 120.400 0.015 0.000 2.262 287 K HA 0.408 4.746 4.320 0.030 0.000 0.200 287 K C 0.692 177.301 176.600 0.016 0.000 1.049 287 K CA 0.303 56.599 56.287 0.014 0.000 0.979 287 K CB 0.471 32.979 32.500 0.013 0.000 0.773 287 K HN 0.739 nan 8.250 nan 0.000 0.474 288 A N 0.850 123.681 122.820 0.018 0.000 2.486 288 A HA 0.420 4.758 4.320 0.030 0.000 0.300 288 A C -0.069 177.529 177.584 0.024 0.000 1.048 288 A CA -0.737 51.312 52.037 0.019 0.000 0.696 288 A CB 1.459 20.470 19.000 0.018 0.000 1.278 288 A HN 0.108 nan 8.150 nan 0.000 0.405 289 L N 1.578 122.815 121.223 0.024 0.000 2.353 289 L HA -0.029 4.329 4.340 0.030 0.000 0.220 289 L C 2.106 178.997 176.870 0.034 0.000 1.133 289 L CA 2.797 57.655 54.840 0.029 0.000 0.798 289 L CB -0.231 41.844 42.059 0.026 0.000 0.922 289 L HN 0.895 nan 8.230 nan 0.000 0.445 290 T N -4.050 110.522 114.554 0.029 0.000 3.085 290 T HA 0.142 4.510 4.350 0.030 0.000 0.264 290 T C 0.526 175.244 174.700 0.031 0.000 1.019 290 T CA -0.421 61.696 62.100 0.029 0.000 0.910 290 T CB -0.398 68.482 68.868 0.019 0.000 1.059 290 T HN 0.486 nan 8.240 nan 0.000 0.542 291 E N 2.195 122.414 120.200 0.032 0.000 2.373 291 E HA 0.349 4.717 4.350 0.030 0.000 0.267 291 E C 0.212 176.839 176.600 0.046 0.000 1.032 291 E CA -1.022 55.398 56.400 0.032 0.000 0.889 291 E CB 0.993 30.710 29.700 0.028 0.000 0.984 291 E HN 0.256 nan 8.360 nan 0.000 0.425 292 V N 1.642 121.584 119.914 0.046 0.000 2.607 292 V HA 0.465 4.603 4.120 0.030 0.000 0.289 292 V C -0.286 175.851 176.094 0.072 0.000 1.053 292 V CA -0.754 61.586 62.300 0.067 0.000 0.996 292 V CB 0.661 32.515 31.823 0.052 0.000 0.995 292 V HN 0.633 nan 8.190 nan 0.000 0.476 293 I N 6.015 126.648 120.570 0.105 0.000 2.474 293 I HA 0.542 4.730 4.170 0.030 0.000 0.294 293 I C -2.133 174.040 176.117 0.094 0.000 1.005 293 I CA -2.202 59.147 61.300 0.081 0.000 1.113 293 I CB 2.142 40.178 38.000 0.060 0.000 1.289 293 I HN 0.651 nan 8.210 nan 0.000 0.436 294 P HA 0.145 nan 4.420 nan 0.000 0.276 294 P C -0.541 176.784 177.300 0.042 0.000 1.253 294 P CA -0.305 62.829 63.100 0.057 0.000 0.766 294 P CB 0.742 32.464 31.700 0.036 0.000 0.845 295 L N 3.819 125.077 121.223 0.058 0.000 2.433 295 L HA 0.075 4.433 4.340 0.030 0.000 0.284 295 L C 1.343 178.211 176.870 -0.003 0.000 1.120 295 L CA 0.037 54.882 54.840 0.007 0.000 0.879 295 L CB -0.010 42.060 42.059 0.018 0.000 1.232 295 L HN 0.481 nan 8.230 nan 0.000 0.454 296 T N 1.282 115.825 114.554 -0.019 0.000 2.939 296 T HA -0.109 4.259 4.350 0.030 0.000 0.312 296 T C 1.332 176.021 174.700 -0.019 0.000 1.064 296 T CA 0.547 62.637 62.100 -0.016 0.000 1.136 296 T CB 0.699 69.553 68.868 -0.024 0.000 1.035 296 T HN 0.834 nan 8.240 nan 0.000 0.538 297 E N 2.304 122.497 120.200 -0.011 0.000 2.097 297 E HA -0.247 4.121 4.350 0.030 0.000 0.196 297 E C 1.691 178.280 176.600 -0.019 0.000 1.000 297 E CA 1.933 58.327 56.400 -0.010 0.000 0.804 297 E CB -0.237 29.460 29.700 -0.005 0.000 0.740 297 E HN 0.851 nan 8.360 nan 0.000 0.454 298 E N 0.541 120.728 120.200 -0.022 0.000 2.130 298 E HA -0.171 4.197 4.350 0.030 0.000 0.196 298 E C 1.954 178.530 176.600 -0.040 0.000 0.998 298 E CA 1.583 57.966 56.400 -0.028 0.000 0.806 298 E CB -0.398 29.286 29.700 -0.027 0.000 0.738 298 E HN 0.498 nan 8.360 nan 0.000 0.459 299 A N 0.783 123.573 122.820 -0.051 0.000 2.015 299 A HA -0.174 4.164 4.320 0.030 0.000 0.219 299 A C 1.874 179.410 177.584 -0.080 0.000 1.163 299 A CA 1.160 53.149 52.037 -0.080 0.000 0.646 299 A CB -0.225 18.714 19.000 -0.102 0.000 0.806 299 A HN 0.061 nan 8.150 nan 0.000 0.448 300 E N 0.156 120.327 120.200 -0.049 0.000 2.015 300 E HA -0.105 4.263 4.350 0.030 0.000 0.191 300 E C 2.045 178.628 176.600 -0.029 0.000 0.991 300 E CA 0.722 57.104 56.400 -0.030 0.000 0.802 300 E CB -0.499 29.197 29.700 -0.007 0.000 0.759 300 E HN 0.442 nan 8.360 nan 0.000 0.447 301 L N 1.208 122.416 121.223 -0.026 0.000 2.129 301 L HA -0.188 4.170 4.340 0.030 0.000 0.212 301 L C 2.331 179.182 176.870 -0.032 0.000 1.087 301 L CA 1.558 56.384 54.840 -0.024 0.000 0.757 301 L CB -0.846 41.200 42.059 -0.021 0.000 0.896 301 L HN 0.279 nan 8.230 nan 0.000 0.434 302 E N 0.117 120.290 120.200 -0.044 0.000 2.021 302 E HA -0.173 4.195 4.350 0.030 0.000 0.189 302 E C 2.438 179.001 176.600 -0.061 0.000 0.980 302 E CA 0.366 56.735 56.400 -0.052 0.000 0.803 302 E CB 0.013 29.677 29.700 -0.060 0.000 0.766 302 E HN 0.315 nan 8.360 nan 0.000 0.449 303 L N 0.721 121.897 121.223 -0.078 0.000 2.051 303 L HA -0.284 4.074 4.340 0.030 0.000 0.214 303 L C 2.444 179.284 176.870 -0.050 0.000 1.076 303 L CA 1.569 56.359 54.840 -0.084 0.000 0.758 303 L CB -0.405 41.590 42.059 -0.108 0.000 0.890 303 L HN 0.274 nan 8.230 nan 0.000 0.433 304 A N -0.392 122.407 122.820 -0.035 0.000 1.828 304 A HA -0.320 4.018 4.320 0.030 0.000 0.215 304 A C 2.103 179.666 177.584 -0.034 0.000 1.203 304 A CA 1.869 53.892 52.037 -0.024 0.000 0.614 304 A CB -0.899 18.091 19.000 -0.016 0.000 0.844 304 A HN 0.531 nan 8.150 nan 0.000 0.445 305 E N -0.385 119.794 120.200 -0.036 0.000 2.284 305 E HA -0.259 4.109 4.350 0.030 0.000 0.200 305 E C 1.445 178.011 176.600 -0.055 0.000 1.008 305 E CA 1.380 57.757 56.400 -0.039 0.000 0.829 305 E CB -0.116 29.563 29.700 -0.034 0.000 0.744 305 E HN 0.574 nan 8.360 nan 0.000 0.491 306 N N 0.052 118.714 118.700 -0.064 0.000 2.300 306 N HA -0.045 4.713 4.740 0.030 0.000 0.179 306 N C 1.476 176.919 175.510 -0.113 0.000 1.016 306 N CA 0.678 53.675 53.050 -0.088 0.000 0.876 306 N CB -0.084 38.355 38.487 -0.079 0.000 0.979 306 N HN 0.168 nan 8.380 nan 0.000 0.432 307 R N 0.731 121.182 120.500 -0.081 0.000 2.096 307 R HA -0.011 4.347 4.340 0.030 0.000 0.235 307 R C 1.635 177.880 176.300 -0.093 0.000 1.127 307 R CA 0.781 56.833 56.100 -0.079 0.000 0.968 307 R CB -0.028 30.247 30.300 -0.040 0.000 0.861 307 R HN 0.189 nan 8.270 nan 0.000 0.440 308 E N 0.824 120.979 120.200 -0.076 0.000 2.051 308 E HA -0.159 4.209 4.350 0.030 0.000 0.192 308 E C 2.051 178.595 176.600 -0.095 0.000 0.991 308 E CA 0.893 57.254 56.400 -0.066 0.000 0.799 308 E CB -0.082 29.592 29.700 -0.044 0.000 0.748 308 E HN 0.213 nan 8.360 nan 0.000 0.449 309 I N 1.044 121.535 120.570 -0.132 0.000 2.127 309 I HA -0.264 3.924 4.170 0.030 0.000 0.241 309 I C 2.225 178.110 176.117 -0.388 0.000 1.075 309 I CA 1.070 62.256 61.300 -0.190 0.000 1.334 309 I CB -0.815 37.066 38.000 -0.197 0.000 1.040 309 I HN 0.121 nan 8.210 nan 0.000 0.405 310 L N 0.180 121.108 121.223 -0.492 0.000 2.700 310 L HA -0.157 4.201 4.340 0.030 0.000 0.240 310 L C 2.122 178.857 176.870 -0.226 0.000 1.162 310 L CA 0.308 54.803 54.840 -0.575 0.000 0.874 310 L CB -0.612 41.216 42.059 -0.385 0.000 1.001 310 L HN 0.199 nan 8.230 nan 0.000 0.447 311 K N 1.110 121.427 120.400 -0.138 0.000 2.020 311 K HA -0.055 4.283 4.320 0.030 0.000 0.206 311 K C 0.733 177.332 176.600 -0.002 0.000 1.038 311 K CA 0.481 56.737 56.287 -0.051 0.000 0.947 311 K CB 0.136 32.613 32.500 -0.038 0.000 0.744 311 K HN 0.073 nan 8.250 nan 0.000 0.442 312 E N 2.709 122.921 120.200 0.021 0.000 2.614 312 E HA -0.027 4.340 4.350 0.030 0.000 0.245 312 E C -2.280 174.383 176.600 0.106 0.000 1.039 312 E CA -1.434 54.999 56.400 0.056 0.000 0.948 312 E CB 0.466 30.209 29.700 0.073 0.000 0.937 312 E HN 0.167 nan 8.360 nan 0.000 0.498 313 P HA 0.040 nan 4.420 nan 0.000 0.274 313 P C -0.904 176.255 177.300 -0.235 0.000 1.237 313 P CA -0.285 62.784 63.100 -0.052 0.000 0.793 313 P CB 1.045 32.685 31.700 -0.100 0.000 0.977 314 V N 2.941 122.697 119.914 -0.264 0.000 2.409 314 V HA 0.263 4.401 4.120 0.030 0.000 0.290 314 V C 0.264 176.152 176.094 -0.344 0.000 1.017 314 V CA -0.573 61.522 62.300 -0.342 0.000 0.841 314 V CB 0.672 32.340 31.823 -0.257 0.000 1.003 314 V HN 0.627 nan 8.190 nan 0.000 0.426 315 H N 2.818 121.739 119.070 -0.247 0.000 2.463 315 H HA 0.815 5.389 4.556 0.030 0.000 0.332 315 H C 0.212 175.013 175.328 -0.878 0.000 1.127 315 H CA -0.523 55.212 56.048 -0.523 0.000 1.238 315 H CB 2.637 32.152 29.762 -0.412 0.000 1.478 315 H HN 0.701 nan 8.280 nan 0.000 0.499 316 G N 0.674 108.379 108.800 -1.824 0.000 3.108 316 G HA2 0.472 4.450 3.960 0.030 0.000 0.268 316 G HA3 0.472 4.450 3.960 0.030 0.000 0.268 316 G C -1.085 172.961 174.900 -1.423 0.000 1.361 316 G CA -0.558 43.438 45.100 -1.840 0.000 1.047 316 G HN 0.529 nan 8.290 nan 0.000 0.540 317 V N -1.488 118.111 119.914 -0.525 0.000 3.158 317 V HA 0.772 4.910 4.120 0.030 0.000 0.315 317 V C -1.097 175.053 176.094 0.094 0.000 1.148 317 V CA -0.884 61.242 62.300 -0.290 0.000 1.042 317 V CB 1.928 33.702 31.823 -0.082 0.000 1.101 317 V HN 0.587 nan 8.190 nan 0.000 0.448 318 Y N 0.543 121.016 120.300 0.289 0.000 2.496 318 Y HA 0.415 4.983 4.550 0.031 0.000 0.325 318 Y C -0.200 175.888 175.900 0.313 0.000 1.271 318 Y CA -0.700 57.609 58.100 0.348 0.000 1.368 318 Y CB 0.551 39.164 38.460 0.255 0.000 1.415 318 Y HN 0.607 nan 8.280 nan 0.000 0.527 319 Y N 1.463 122.004 120.300 0.403 0.000 2.335 319 Y HA 0.206 4.773 4.550 0.029 0.000 0.331 319 Y C -0.466 175.514 175.900 0.134 0.000 1.094 319 Y CA -0.497 57.732 58.100 0.215 0.000 1.253 319 Y CB 0.581 39.229 38.460 0.313 0.000 1.203 319 Y HN 0.530 nan 8.280 nan 0.000 0.508 320 D N 8.588 128.765 120.400 -0.372 0.000 2.454 320 D HA 0.296 4.954 4.640 0.030 0.000 0.247 320 D C -2.252 173.608 176.300 -0.734 0.000 1.129 320 D CA -2.715 51.047 54.000 -0.397 0.000 0.877 320 D CB 1.879 42.584 40.800 -0.157 0.000 1.082 320 D HN 0.279 nan 8.370 nan 0.000 0.537 321 P HA -0.132 nan 4.420 nan 0.000 0.218 321 P C 0.884 178.020 177.300 -0.274 0.000 1.146 321 P CA 1.027 63.743 63.100 -0.641 0.000 0.813 321 P CB 0.163 31.665 31.700 -0.330 0.000 0.778 322 S N -2.690 112.884 115.700 -0.210 0.000 2.671 322 S HA 0.133 4.621 4.470 0.030 0.000 0.220 322 S C 0.606 175.150 174.600 -0.093 0.000 0.951 322 S CA -0.001 58.132 58.200 -0.113 0.000 0.932 322 S CB -0.492 62.658 63.200 -0.083 0.000 0.777 322 S HN 0.070 nan 8.310 nan 0.000 0.508 323 K N 1.919 122.247 120.400 -0.120 0.000 2.385 323 K HA 0.343 4.681 4.320 0.030 0.000 0.248 323 K C -1.344 175.219 176.600 -0.061 0.000 0.955 323 K CA -0.830 55.411 56.287 -0.077 0.000 0.816 323 K CB 1.348 33.806 32.500 -0.070 0.000 1.250 323 K HN 0.225 nan 8.250 nan 0.000 0.434 324 D N 1.106 121.473 120.400 -0.056 0.000 2.360 324 D HA 0.143 4.801 4.640 0.030 0.000 0.242 324 D C -0.127 176.096 176.300 -0.130 0.000 1.184 324 D CA -0.225 53.731 54.000 -0.072 0.000 0.930 324 D CB 0.640 41.398 40.800 -0.071 0.000 1.161 324 D HN 0.232 nan 8.370 nan 0.000 0.447 325 L N 0.299 121.406 121.223 -0.193 0.000 2.307 325 L HA 0.386 4.744 4.340 0.030 0.000 0.284 325 L C -0.591 176.034 176.870 -0.410 0.000 1.023 325 L CA -0.937 53.699 54.840 -0.340 0.000 0.810 325 L CB 1.027 42.845 42.059 -0.402 0.000 1.231 325 L HN 0.236 nan 8.230 nan 0.000 0.423 326 I N 2.831 123.063 120.570 -0.562 0.000 2.509 326 I HA 0.595 4.783 4.170 0.030 0.000 0.293 326 I C -0.084 175.568 176.117 -0.775 0.000 1.020 326 I CA -0.627 60.271 61.300 -0.670 0.000 1.088 326 I CB 1.799 39.312 38.000 -0.811 0.000 1.267 326 I HN 0.552 nan 8.210 nan 0.000 0.430 327 A N 5.189 127.643 122.820 -0.611 0.000 2.335 327 A HA 0.626 4.964 4.320 0.030 0.000 0.304 327 A C -0.550 176.959 177.584 -0.125 0.000 1.118 327 A CA -0.556 51.237 52.037 -0.406 0.000 0.757 327 A CB 1.381 20.023 19.000 -0.596 0.000 1.188 327 A HN 0.773 nan 8.150 nan 0.000 0.460 328 E N 2.383 122.603 120.200 0.033 0.000 2.183 328 E HA 0.656 5.024 4.350 0.030 0.000 0.271 328 E C -1.276 175.437 176.600 0.188 0.000 0.919 328 E CA -0.448 56.036 56.400 0.141 0.000 0.781 328 E CB 1.376 31.192 29.700 0.194 0.000 1.140 328 E HN 0.665 nan 8.360 nan 0.000 0.402 329 I N 2.747 123.429 120.570 0.186 0.000 2.603 329 I HA 0.300 4.488 4.170 0.030 0.000 0.300 329 I C -0.726 175.521 176.117 0.217 0.000 1.017 329 I CA -0.784 60.649 61.300 0.222 0.000 1.098 329 I CB 2.034 40.146 38.000 0.188 0.000 1.279 329 I HN 0.420 nan 8.210 nan 0.000 0.437 330 Q N 3.709 123.660 119.800 0.252 0.000 2.389 330 Q HA 0.427 4.785 4.340 0.030 0.000 0.277 330 Q C -1.065 175.039 176.000 0.173 0.000 1.082 330 Q CA -0.887 55.022 55.803 0.177 0.000 0.810 330 Q CB 2.761 31.549 28.738 0.084 0.000 1.374 330 Q HN 0.339 nan 8.270 nan 0.000 0.422 331 K N 1.636 122.020 120.400 -0.027 0.000 2.263 331 K HA 0.192 4.530 4.320 0.030 0.000 0.272 331 K C 0.068 176.492 176.600 -0.294 0.000 1.033 331 K CA -0.216 55.800 56.287 -0.450 0.000 0.884 331 K CB 0.746 32.834 32.500 -0.688 0.000 1.107 331 K HN 0.505 nan 8.250 nan 0.000 0.460 332 Q N 1.755 121.385 119.800 -0.284 0.000 2.302 332 Q HA 0.174 4.532 4.340 0.030 0.000 0.202 332 Q C 0.633 176.534 176.000 -0.164 0.000 0.936 332 Q CA 0.652 56.358 55.803 -0.162 0.000 0.886 332 Q CB 1.084 29.761 28.738 -0.103 0.000 0.986 332 Q HN 0.839 nan 8.270 nan 0.000 0.487 333 G N -0.583 108.071 108.800 -0.244 0.000 2.554 333 G HA2 0.191 4.169 3.960 0.030 0.000 0.306 333 G HA3 0.191 4.169 3.960 0.030 0.000 0.306 333 G C -1.566 173.189 174.900 -0.241 0.000 1.320 333 G CA -0.834 44.160 45.100 -0.176 0.000 0.800 333 G HN -0.045 nan 8.290 nan 0.000 0.481 334 Q N -0.056 119.658 119.800 -0.144 0.000 2.289 334 Q HA 0.406 4.764 4.340 0.030 0.000 0.273 334 Q C 1.201 177.135 176.000 -0.109 0.000 1.029 334 Q CA 1.199 56.932 55.803 -0.117 0.000 0.896 334 Q CB 0.341 29.041 28.738 -0.064 0.000 1.182 334 Q HN 1.890 nan 8.270 nan 0.000 0.385 335 G N 3.608 112.354 108.800 -0.090 0.000 2.305 335 G HA2 -0.309 3.669 3.960 0.030 0.000 0.287 335 G HA3 -0.309 3.669 3.960 0.030 0.000 0.287 335 G C -0.275 174.640 174.900 0.026 0.000 1.036 335 G CA 0.605 45.769 45.100 0.106 0.000 0.887 335 G HN 0.588 nan 8.290 nan 0.000 0.505 336 Q N -1.499 118.073 119.800 -0.380 0.000 2.285 336 Q HA 0.648 5.006 4.340 0.030 0.000 0.269 336 Q C -0.970 174.729 176.000 -0.501 0.000 1.030 336 Q CA -0.742 54.938 55.803 -0.206 0.000 0.788 336 Q CB 1.573 30.222 28.738 -0.147 0.000 1.266 336 Q HN 0.393 nan 8.270 nan 0.000 0.438 337 W N 0.952 122.310 121.300 0.096 0.000 2.950 337 W HA 0.668 5.348 4.660 0.034 0.000 0.340 337 W C -0.573 175.986 176.519 0.067 0.000 1.139 337 W CA -0.689 56.714 57.345 0.096 0.000 1.188 337 W CB 1.744 31.292 29.460 0.147 0.000 1.426 337 W HN 0.492 nan 8.180 nan 0.000 0.531 338 T N -0.413 114.306 114.554 0.274 0.000 2.893 338 T HA 0.809 5.177 4.350 0.030 0.000 0.291 338 T C -1.329 173.491 174.700 0.200 0.000 1.028 338 T CA -0.813 61.351 62.100 0.106 0.000 0.995 338 T CB 1.770 70.641 68.868 0.004 0.000 1.051 338 T HN 0.522 nan 8.240 nan 0.000 0.470 339 Y N -0.094 120.198 120.300 -0.012 0.000 2.544 339 Y HA 0.734 5.300 4.550 0.028 0.000 0.342 339 Y C -1.231 174.665 175.900 -0.007 0.000 1.062 339 Y CA -1.271 56.837 58.100 0.013 0.000 1.023 339 Y CB 1.820 40.292 38.460 0.020 0.000 1.308 339 Y HN 0.802 nan 8.280 nan 0.000 0.457 340 Q N 3.845 123.720 119.800 0.125 0.000 2.331 340 Q HA 0.584 4.942 4.340 0.030 0.000 0.272 340 Q C -1.809 174.286 176.000 0.158 0.000 1.062 340 Q CA -0.766 55.083 55.803 0.076 0.000 0.806 340 Q CB 2.986 31.756 28.738 0.054 0.000 1.312 340 Q HN 0.948 nan 8.270 nan 0.000 0.431 341 I N 3.708 124.351 120.570 0.120 0.000 2.378 341 I HA 0.548 4.736 4.170 0.030 0.000 0.291 341 I C -0.962 175.123 176.117 -0.053 0.000 0.992 341 I CA -0.971 60.282 61.300 -0.079 0.000 1.154 341 I CB 0.981 38.991 38.000 0.016 0.000 1.315 341 I HN 0.686 nan 8.210 nan 0.000 0.448 342 Y N 2.782 123.017 120.300 -0.108 0.000 2.670 342 Y HA 0.488 5.055 4.550 0.028 0.000 0.334 342 Y C -0.154 175.677 175.900 -0.114 0.000 1.185 342 Y CA -0.982 57.067 58.100 -0.085 0.000 1.053 342 Y CB 1.008 39.433 38.460 -0.059 0.000 1.298 342 Y HN 0.428 nan 8.280 nan 0.000 0.459 343 Q N 0.155 120.038 119.800 0.138 0.000 2.481 343 Q HA 0.244 4.602 4.340 0.030 0.000 0.219 343 Q C -0.693 175.414 176.000 0.178 0.000 0.920 343 Q CA 0.403 56.243 55.803 0.062 0.000 0.915 343 Q CB 0.828 29.570 28.738 0.007 0.000 1.057 343 Q HN 0.762 nan 8.270 nan 0.000 0.581 344 E N 2.172 122.482 120.200 0.183 0.000 2.158 344 E HA 0.248 4.616 4.350 0.030 0.000 0.271 344 E C -2.527 174.128 176.600 0.092 0.000 0.911 344 E CA -2.472 54.002 56.400 0.123 0.000 0.767 344 E CB 1.523 31.259 29.700 0.060 0.000 1.120 344 E HN 0.012 nan 8.360 nan 0.000 0.405 345 P HA -0.177 nan 4.420 nan 0.000 0.265 345 P C -0.081 177.240 177.300 0.035 0.000 1.167 345 P CA 0.675 63.665 63.100 -0.184 0.000 0.760 345 P CB 0.242 31.963 31.700 0.037 0.000 0.783 346 F N -1.658 118.046 119.950 -0.411 0.000 2.890 346 F HA -0.237 4.305 4.527 0.025 0.000 0.346 346 F C 1.054 176.778 175.800 -0.128 0.000 0.660 346 F CA 1.422 59.286 58.000 -0.226 0.000 1.091 346 F CB -1.425 37.480 39.000 -0.159 0.000 1.535 346 F HN 0.316 nan 8.300 nan 0.000 0.314 347 K N 1.929 122.349 120.400 0.033 0.000 2.290 347 K HA 0.271 4.609 4.320 0.030 0.000 0.250 347 K C -0.163 176.492 176.600 0.091 0.000 1.092 347 K CA -0.261 56.052 56.287 0.043 0.000 1.006 347 K CB 0.098 32.622 32.500 0.039 0.000 1.549 347 K HN 0.051 nan 8.250 nan 0.000 0.436 348 N N 2.268 121.021 118.700 0.089 0.000 2.513 348 N HA 0.103 4.861 4.740 0.030 0.000 0.268 348 N C 1.235 176.935 175.510 0.317 0.000 1.180 348 N CA -0.061 53.103 53.050 0.189 0.000 0.948 348 N CB 1.134 39.711 38.487 0.151 0.000 1.083 348 N HN 0.322 nan 8.380 nan 0.000 0.455 349 L N 1.058 122.479 121.223 0.330 0.000 2.200 349 L HA 0.211 4.569 4.340 0.030 0.000 0.200 349 L C 0.777 177.911 176.870 0.440 0.000 1.072 349 L CA 0.736 55.829 54.840 0.422 0.000 0.787 349 L CB 0.185 42.384 42.059 0.233 0.000 0.957 349 L HN 0.490 nan 8.230 nan 0.000 0.459 350 K N -1.049 119.530 120.400 0.299 0.000 2.575 350 K HA 0.368 4.706 4.320 0.030 0.000 0.279 350 K C -1.389 175.242 176.600 0.051 0.000 0.969 350 K CA -0.465 55.931 56.287 0.182 0.000 0.868 350 K CB 2.113 34.694 32.500 0.136 0.000 1.457 350 K HN -0.001 nan 8.250 nan 0.000 0.426 351 T N -1.192 113.290 114.554 -0.120 0.000 2.864 351 T HA 0.896 5.264 4.350 0.030 0.000 0.299 351 T C -0.229 174.056 174.700 -0.691 0.000 1.166 351 T CA -0.529 61.322 62.100 -0.415 0.000 1.007 351 T CB 1.968 70.671 68.868 -0.276 0.000 1.219 351 T HN 0.780 nan 8.240 nan 0.000 0.506 352 G N 0.101 108.181 108.800 -1.201 0.000 2.488 352 G HA2 0.691 4.669 3.960 0.030 0.000 0.301 352 G HA3 0.691 4.669 3.960 0.030 0.000 0.301 352 G C -2.118 172.301 174.900 -0.801 0.000 1.339 352 G CA -0.838 43.664 45.100 -0.996 0.000 0.803 352 G HN 1.053 nan 8.290 nan 0.000 0.482 353 K N -1.288 118.809 120.400 -0.504 0.000 2.575 353 K HA 0.701 5.039 4.320 0.030 0.000 0.279 353 K C -2.107 174.324 176.600 -0.281 0.000 0.969 353 K CA -1.117 55.001 56.287 -0.282 0.000 0.868 353 K CB 1.923 34.346 32.500 -0.129 0.000 1.457 353 K HN 0.609 nan 8.250 nan 0.000 0.426 354 Y N -0.154 120.269 120.300 0.205 0.000 2.457 354 Y HA 0.621 5.189 4.550 0.029 0.000 0.343 354 Y C -0.771 175.238 175.900 0.182 0.000 0.994 354 Y CA -1.315 56.892 58.100 0.180 0.000 1.031 354 Y CB 2.940 41.512 38.460 0.187 0.000 1.246 354 Y HN 0.808 nan 8.280 nan 0.000 0.449 355 A N 3.663 126.656 122.820 0.289 0.000 2.287 355 A HA 0.711 5.049 4.320 0.030 0.000 0.317 355 A C -0.778 176.902 177.584 0.161 0.000 1.220 355 A CA -0.985 51.162 52.037 0.182 0.000 0.835 355 A CB 0.635 19.700 19.000 0.110 0.000 1.180 355 A HN 0.677 nan 8.150 nan 0.000 0.500 356 R N 3.581 124.179 120.500 0.163 0.000 2.247 356 R HA 0.168 4.526 4.340 0.030 0.000 0.329 356 R C -0.146 176.205 176.300 0.086 0.000 1.014 356 R CA -0.469 55.705 56.100 0.123 0.000 0.907 356 R CB 1.054 31.454 30.300 0.167 0.000 1.146 356 R HN 0.929 nan 8.270 nan 0.000 0.499 357 M N 5.426 125.063 119.600 0.062 0.000 2.501 357 M HA -0.060 4.438 4.480 0.030 0.000 0.363 357 M C 1.419 177.750 176.300 0.052 0.000 1.708 357 M CA 0.593 55.922 55.300 0.049 0.000 1.078 357 M CB 0.358 32.982 32.600 0.039 0.000 2.107 357 M HN 0.527 nan 8.290 nan 0.000 0.466 358 R N 4.042 124.574 120.500 0.054 0.000 2.246 358 R HA -0.175 4.183 4.340 0.030 0.000 0.266 358 R C 0.948 177.289 176.300 0.068 0.000 1.163 358 R CA 1.016 57.154 56.100 0.063 0.000 0.992 358 R CB -2.101 28.232 30.300 0.055 0.000 0.895 358 R HN 0.972 nan 8.270 nan 0.000 0.465 359 G N 0.110 108.946 108.800 0.061 0.000 2.801 359 G HA2 -0.234 3.744 3.960 0.030 0.000 0.244 359 G HA3 -0.234 3.744 3.960 0.030 0.000 0.244 359 G C 0.944 175.903 174.900 0.098 0.000 1.385 359 G CA 1.362 46.500 45.100 0.062 0.000 0.894 359 G HN 0.622 nan 8.290 nan 0.000 0.562 360 A N -0.124 122.766 122.820 0.115 0.000 1.879 360 A HA 0.021 4.359 4.320 0.030 0.000 0.222 360 A C 1.205 179.034 177.584 0.408 0.000 1.368 360 A CA 3.097 55.291 52.037 0.262 0.000 0.707 360 A CB -0.790 18.354 19.000 0.240 0.000 0.846 360 A HN 2.457 nan 8.150 nan 0.000 0.468 361 H N -3.173 115.972 119.070 0.125 0.000 3.188 361 H HA 0.583 5.156 4.556 0.029 0.000 0.325 361 H C -1.174 174.259 175.328 0.174 0.000 1.033 361 H CA -0.180 55.958 56.048 0.150 0.000 1.443 361 H CB -0.104 29.762 29.762 0.172 0.000 1.968 361 H HN 0.316 nan 8.280 nan 0.000 0.449 362 T N 2.081 116.753 114.554 0.197 0.000 2.716 362 T HA 0.554 4.922 4.350 0.030 0.000 0.286 362 T C -0.249 174.565 174.700 0.190 0.000 1.052 362 T CA -1.083 61.117 62.100 0.168 0.000 1.024 362 T CB 1.915 70.849 68.868 0.110 0.000 1.349 362 T HN 0.792 nan 8.240 nan 0.000 0.525 363 N N -1.387 117.403 118.700 0.151 0.000 2.494 363 N HA 0.369 5.127 4.740 0.030 0.000 0.270 363 N C -0.323 175.225 175.510 0.063 0.000 1.285 363 N CA -0.775 52.356 53.050 0.135 0.000 0.812 363 N CB 0.869 39.450 38.487 0.156 0.000 1.557 363 N HN 0.321 nan 8.380 nan 0.000 0.487 364 D N 0.227 120.704 120.400 0.128 0.000 2.133 364 D HA -0.132 4.526 4.640 0.030 0.000 0.195 364 D C 1.645 177.936 176.300 -0.014 0.000 0.997 364 D CA 1.329 55.445 54.000 0.193 0.000 0.840 364 D CB -0.080 40.887 40.800 0.278 0.000 0.947 364 D HN 0.384 nan 8.370 nan 0.000 0.452 365 V N 1.174 120.901 119.914 -0.311 0.000 2.261 365 V HA -0.267 3.871 4.120 0.030 0.000 0.246 365 V C 2.435 178.094 176.094 -0.726 0.000 1.047 365 V CA 1.684 63.597 62.300 -0.645 0.000 1.015 365 V CB -0.535 30.532 31.823 -1.259 0.000 0.642 365 V HN 0.079 nan 8.190 nan 0.000 0.446 366 K N 0.565 120.538 120.400 -0.711 0.000 2.044 366 K HA -0.239 4.098 4.320 0.030 0.000 0.210 366 K C 2.198 178.614 176.600 -0.308 0.000 1.049 366 K CA 1.891 57.925 56.287 -0.421 0.000 0.927 366 K CB -0.557 31.857 32.500 -0.144 0.000 0.713 366 K HN 0.553 nan 8.250 nan 0.000 0.443 367 Q N -0.076 119.595 119.800 -0.215 0.000 2.084 367 Q HA -0.143 4.215 4.340 0.030 0.000 0.202 367 Q C 2.141 177.763 176.000 -0.630 0.000 0.978 367 Q CA 1.501 57.170 55.803 -0.224 0.000 0.844 367 Q CB -0.254 28.561 28.738 0.129 0.000 0.898 367 Q HN 0.390 nan 8.270 nan 0.000 0.426 368 L N 0.470 121.246 121.223 -0.744 0.000 2.012 368 L HA -0.244 4.114 4.340 0.030 0.000 0.210 368 L C 2.220 178.601 176.870 -0.814 0.000 1.073 368 L CA 1.589 55.773 54.840 -1.094 0.000 0.748 368 L CB -0.572 41.074 42.059 -0.689 0.000 0.891 368 L HN 0.294 nan 8.230 nan 0.000 0.431 369 T N 0.098 114.286 114.554 -0.611 0.000 2.624 369 T HA -0.257 4.111 4.350 0.030 0.000 0.268 369 T C 1.572 175.990 174.700 -0.469 0.000 1.041 369 T CA 2.096 63.897 62.100 -0.498 0.000 1.159 369 T CB -0.217 68.475 68.868 -0.292 0.000 0.863 369 T HN 0.531 nan 8.240 nan 0.000 0.434 370 E N 0.951 120.897 120.200 -0.424 0.000 2.153 370 E HA -0.063 4.305 4.350 0.030 0.000 0.194 370 E C 2.513 178.829 176.600 -0.473 0.000 0.988 370 E CA 0.898 57.069 56.400 -0.380 0.000 0.811 370 E CB -0.234 29.275 29.700 -0.318 0.000 0.746 370 E HN 0.526 nan 8.360 nan 0.000 0.466 371 A N 1.717 124.179 122.820 -0.596 0.000 1.835 371 A HA -0.162 4.176 4.320 0.030 0.000 0.215 371 A C 2.624 179.935 177.584 -0.454 0.000 1.199 371 A CA 1.524 53.234 52.037 -0.545 0.000 0.615 371 A CB -1.040 17.576 19.000 -0.640 0.000 0.838 371 A HN 0.107 nan 8.150 nan 0.000 0.444 372 V N 0.828 120.402 119.914 -0.566 0.000 2.252 372 V HA -0.422 3.716 4.120 0.030 0.000 0.255 372 V C 2.859 178.676 176.094 -0.461 0.000 1.071 372 V CA 2.925 64.812 62.300 -0.687 0.000 1.050 372 V CB -1.177 30.045 31.823 -1.001 0.000 0.654 372 V HN 0.854 nan 8.190 nan 0.000 0.448 373 Q N 0.895 120.447 119.800 -0.413 0.000 2.045 373 Q HA -0.247 4.111 4.340 0.030 0.000 0.206 373 Q C 2.091 177.962 176.000 -0.216 0.000 0.991 373 Q CA 2.241 57.880 55.803 -0.273 0.000 0.851 373 Q CB -0.546 28.045 28.738 -0.244 0.000 0.911 373 Q HN 0.620 nan 8.270 nan 0.000 0.418 374 K N -0.074 120.160 120.400 -0.276 0.000 2.032 374 K HA -0.119 4.219 4.320 0.030 0.000 0.209 374 K C 2.315 178.816 176.600 -0.165 0.000 1.048 374 K CA 1.642 57.778 56.287 -0.252 0.000 0.927 374 K CB -0.359 31.872 32.500 -0.449 0.000 0.712 374 K HN 0.325 nan 8.250 nan 0.000 0.441 375 I N 1.080 121.543 120.570 -0.179 0.000 2.127 375 I HA -0.297 3.891 4.170 0.030 0.000 0.241 375 I C 2.322 178.418 176.117 -0.034 0.000 1.075 375 I CA 1.444 62.649 61.300 -0.158 0.000 1.334 375 I CB -0.630 37.279 38.000 -0.153 0.000 1.040 375 I HN 0.193 nan 8.210 nan 0.000 0.405 376 T N 0.223 114.800 114.554 0.039 0.000 2.653 376 T HA -0.241 4.127 4.350 0.030 0.000 0.268 376 T C 1.843 176.545 174.700 0.004 0.000 1.035 376 T CA 2.267 64.413 62.100 0.077 0.000 1.154 376 T CB -0.502 68.391 68.868 0.042 0.000 0.862 376 T HN 0.418 nan 8.240 nan 0.000 0.441 377 T N 2.205 116.734 114.554 -0.042 0.000 2.643 377 T HA -0.158 4.210 4.350 0.030 0.000 0.264 377 T C 2.055 176.710 174.700 -0.076 0.000 1.045 377 T CA 1.774 63.842 62.100 -0.052 0.000 1.155 377 T CB -0.461 68.366 68.868 -0.068 0.000 0.863 377 T HN 0.794 nan 8.240 nan 0.000 0.420 378 E N 1.496 121.638 120.200 -0.096 0.000 2.160 378 E HA -0.132 4.236 4.350 0.030 0.000 0.195 378 E C 2.179 178.642 176.600 -0.228 0.000 0.991 378 E CA 1.540 57.847 56.400 -0.154 0.000 0.810 378 E CB -0.431 29.184 29.700 -0.141 0.000 0.742 378 E HN 0.329 nan 8.360 nan 0.000 0.466 379 S N 1.257 116.888 115.700 -0.115 0.000 2.353 379 S HA -0.158 4.330 4.470 0.030 0.000 0.222 379 S C 2.011 176.562 174.600 -0.083 0.000 1.035 379 S CA 1.433 59.625 58.200 -0.013 0.000 1.025 379 S CB -0.365 62.932 63.200 0.160 0.000 0.902 379 S HN 0.253 nan 8.310 nan 0.000 0.440 380 I N 1.363 121.905 120.570 -0.046 0.000 2.208 380 I HA -0.156 4.032 4.170 0.030 0.000 0.245 380 I C 2.083 178.133 176.117 -0.111 0.000 1.097 380 I CA 0.901 62.176 61.300 -0.042 0.000 1.363 380 I CB -0.371 37.620 38.000 -0.015 0.000 1.051 380 I HN 0.137 nan 8.210 nan 0.000 0.413 381 V N 0.657 120.475 119.914 -0.159 0.000 2.594 381 V HA -0.234 3.904 4.120 0.030 0.000 0.253 381 V C 2.025 177.948 176.094 -0.284 0.000 1.069 381 V CA 1.689 63.882 62.300 -0.178 0.000 1.082 381 V CB -0.336 31.386 31.823 -0.168 0.000 0.680 381 V HN 0.369 nan 8.190 nan 0.000 0.469 382 I N -2.279 117.995 120.570 -0.494 0.000 2.947 382 I HA 0.005 4.193 4.170 0.030 0.000 0.263 382 I C 1.482 177.115 176.117 -0.806 0.000 1.130 382 I CA 0.691 61.505 61.300 -0.810 0.000 1.448 382 I CB 0.047 37.153 38.000 -1.490 0.000 1.222 382 I HN 0.333 nan 8.210 nan 0.000 0.453 383 W N 1.360 122.506 121.300 -0.256 0.000 2.926 383 W HA 0.409 5.087 4.660 0.029 0.000 0.419 383 W C 1.290 177.714 176.519 -0.159 0.000 0.993 383 W CA -0.044 57.088 57.345 -0.355 0.000 2.025 383 W CB -0.634 28.447 29.460 -0.631 0.000 1.152 383 W HN 0.275 nan 8.180 nan 0.000 0.659 384 G N 2.630 111.435 108.800 0.009 0.000 2.352 384 G HA2 -0.345 3.633 3.960 0.030 0.000 0.295 384 G HA3 -0.345 3.633 3.960 0.030 0.000 0.295 384 G C 0.395 175.337 174.900 0.070 0.000 0.991 384 G CA 1.579 46.700 45.100 0.036 0.000 0.796 384 G HN 0.433 nan 8.290 nan 0.000 0.511 385 K N -2.121 118.335 120.400 0.094 0.000 2.578 385 K HA 0.691 5.028 4.320 0.030 0.000 0.287 385 K C -0.702 175.947 176.600 0.081 0.000 1.010 385 K CA -0.416 55.923 56.287 0.087 0.000 0.889 385 K CB 1.056 33.611 32.500 0.092 0.000 1.514 385 K HN 0.474 nan 8.250 nan 0.000 0.424 386 T N -0.009 114.572 114.554 0.045 0.000 2.859 386 T HA 0.582 4.950 4.350 0.030 0.000 0.281 386 T C -2.489 172.148 174.700 -0.106 0.000 1.005 386 T CA -1.646 60.461 62.100 0.011 0.000 1.025 386 T CB 1.147 70.052 68.868 0.061 0.000 0.977 386 T HN 0.440 nan 8.240 nan 0.000 0.458 387 P HA 0.309 nan 4.420 nan 0.000 0.274 387 P C -0.755 176.166 177.300 -0.632 0.000 1.237 387 P CA -0.633 62.146 63.100 -0.535 0.000 0.793 387 P CB 0.386 31.620 31.700 -0.778 0.000 0.977 388 K N 1.315 121.438 120.400 -0.462 0.000 2.174 388 K HA 0.438 4.776 4.320 0.030 0.000 0.275 388 K C -0.525 175.844 176.600 -0.386 0.000 1.015 388 K CA -0.218 55.918 56.287 -0.252 0.000 0.933 388 K CB 0.412 32.823 32.500 -0.149 0.000 1.025 388 K HN 0.291 nan 8.250 nan 0.000 0.463 389 F N 1.310 121.231 119.950 -0.049 0.000 2.458 389 F HA 0.311 4.855 4.527 0.027 0.000 0.330 389 F C 0.477 176.311 175.800 0.057 0.000 1.082 389 F CA -0.912 57.070 58.000 -0.030 0.000 0.995 389 F CB 1.335 40.294 39.000 -0.069 0.000 1.170 389 F HN 0.086 nan 8.300 nan 0.000 0.478 390 K N 4.620 125.155 120.400 0.225 0.000 2.404 390 K HA 0.489 4.827 4.320 0.030 0.000 0.257 390 K C -1.073 175.654 176.600 0.212 0.000 1.026 390 K CA -0.165 56.234 56.287 0.187 0.000 0.951 390 K CB 1.206 33.771 32.500 0.108 0.000 1.203 390 K HN 0.576 nan 8.250 nan 0.000 0.446 391 L N 4.471 125.872 121.223 0.297 0.000 2.329 391 L HA 0.411 4.769 4.340 0.030 0.000 0.279 391 L C -1.792 175.244 176.870 0.277 0.000 1.014 391 L CA -2.086 52.864 54.840 0.184 0.000 0.814 391 L CB 2.137 44.127 42.059 -0.115 0.000 1.257 391 L HN 0.225 nan 8.230 nan 0.000 0.424 392 P HA 0.143 nan 4.420 nan 0.000 0.225 392 P C -0.593 176.898 177.300 0.318 0.000 1.768 392 P CA 0.517 63.782 63.100 0.276 0.000 0.943 392 P CB 0.158 31.972 31.700 0.190 0.000 1.936 393 I N -0.902 119.931 120.570 0.438 0.000 2.787 393 I HA 0.220 4.408 4.170 0.030 0.000 0.294 393 I C -1.125 175.100 176.117 0.178 0.000 1.365 393 I CA -0.924 60.493 61.300 0.196 0.000 1.029 393 I CB 2.803 40.800 38.000 -0.005 0.000 1.313 393 I HN -0.154 nan 8.210 nan 0.000 0.431 394 Q N 5.767 125.462 119.800 -0.174 0.000 2.327 394 Q HA 0.238 4.596 4.340 0.030 0.000 0.254 394 Q C 0.438 176.536 176.000 0.163 0.000 0.952 394 Q CA -0.640 54.962 55.803 -0.334 0.000 0.884 394 Q CB 1.572 30.058 28.738 -0.421 0.000 1.224 394 Q HN 0.523 nan 8.270 nan 0.000 0.422 395 K N 2.194 122.712 120.400 0.196 0.000 2.113 395 K HA -0.214 4.124 4.320 0.030 0.000 0.208 395 K C 1.514 178.310 176.600 0.328 0.000 1.047 395 K CA 1.598 58.099 56.287 0.358 0.000 0.928 395 K CB 0.164 32.732 32.500 0.114 0.000 0.716 395 K HN 0.535 nan 8.250 nan 0.000 0.446 396 E N 0.136 120.426 120.200 0.150 0.000 2.023 396 E HA -0.137 4.231 4.350 0.030 0.000 0.196 396 E C 2.130 178.815 176.600 0.143 0.000 1.003 396 E CA 1.937 58.405 56.400 0.112 0.000 0.809 396 E CB -0.666 29.054 29.700 0.033 0.000 0.755 396 E HN 0.250 nan 8.360 nan 0.000 0.449 397 T N 0.910 115.537 114.554 0.122 0.000 2.607 397 T HA -0.238 4.130 4.350 0.030 0.000 0.267 397 T C 1.402 176.243 174.700 0.236 0.000 1.049 397 T CA 1.537 63.711 62.100 0.123 0.000 1.162 397 T CB -0.681 68.222 68.868 0.059 0.000 0.863 397 T HN 0.436 nan 8.240 nan 0.000 0.424 398 W N 2.257 123.662 121.300 0.174 0.000 2.318 398 W HA -0.192 4.484 4.660 0.026 0.000 0.313 398 W C 2.029 178.851 176.519 0.505 0.000 1.221 398 W CA 1.473 58.985 57.345 0.278 0.000 1.266 398 W CB -0.280 29.343 29.460 0.271 0.000 1.150 398 W HN 0.249 nan 8.180 nan 0.000 0.496 399 E N 0.076 120.449 120.200 0.289 0.000 2.070 399 E HA -0.206 4.162 4.350 0.030 0.000 0.197 399 E C 2.057 178.571 176.600 -0.145 0.000 1.004 399 E CA 2.520 59.004 56.400 0.141 0.000 0.805 399 E CB -0.814 29.021 29.700 0.226 0.000 0.744 399 E HN 0.257 nan 8.360 nan 0.000 0.451 400 T N 0.268 114.804 114.554 -0.030 0.000 2.684 400 T HA -0.194 4.174 4.350 0.030 0.000 0.267 400 T C 1.366 176.003 174.700 -0.105 0.000 1.036 400 T CA 1.571 63.629 62.100 -0.069 0.000 1.148 400 T CB -0.480 68.397 68.868 0.014 0.000 0.863 400 T HN 0.364 nan 8.240 nan 0.000 0.436 401 W N 1.817 122.992 121.300 -0.209 0.000 2.353 401 W HA -0.113 4.568 4.660 0.035 0.000 0.319 401 W C 2.375 178.731 176.519 -0.271 0.000 1.207 401 W CA 1.443 58.665 57.345 -0.205 0.000 1.291 401 W CB -0.564 28.786 29.460 -0.183 0.000 1.159 401 W HN 0.487 nan 8.180 nan 0.000 0.478 402 W N 1.536 122.468 121.300 -0.613 0.000 2.388 402 W HA -0.150 4.526 4.660 0.027 0.000 0.294 402 W C 1.858 178.061 176.519 -0.527 0.000 1.212 402 W CA 2.433 59.266 57.345 -0.852 0.000 1.271 402 W CB -1.714 27.105 29.460 -1.068 0.000 1.126 402 W HN 0.077 nan 8.180 nan 0.000 0.535 403 T N -1.078 112.614 114.554 -1.436 0.000 2.897 403 T HA -0.188 4.180 4.350 0.030 0.000 0.271 403 T C 1.422 175.738 174.700 -0.640 0.000 1.084 403 T CA 1.800 63.126 62.100 -1.290 0.000 1.123 403 T CB -0.401 67.843 68.868 -1.040 0.000 0.865 403 T HN 0.384 nan 8.240 nan 0.000 0.496 404 E N -0.970 118.921 120.200 -0.515 0.000 2.372 404 E HA 0.184 4.552 4.350 0.030 0.000 0.201 404 E C -0.121 176.299 176.600 -0.300 0.000 0.938 404 E CA -0.490 55.707 56.400 -0.338 0.000 0.944 404 E CB 0.177 29.721 29.700 -0.260 0.000 0.937 404 E HN 0.552 nan 8.360 nan 0.000 0.495 405 Y N 1.976 121.888 120.300 -0.647 0.000 2.683 405 Y HA -0.205 4.364 4.550 0.031 0.000 0.340 405 Y C 1.253 176.935 175.900 -0.364 0.000 1.245 405 Y CA 0.043 57.755 58.100 -0.647 0.000 1.485 405 Y CB 0.421 38.132 38.460 -1.248 0.000 1.328 405 Y HN 0.184 nan 8.280 nan 0.000 0.603 406 W N 3.894 124.786 121.300 -0.680 0.000 2.678 406 W HA 0.044 4.722 4.660 0.030 0.000 0.256 406 W C -0.342 176.040 176.519 -0.228 0.000 1.280 406 W CA 0.246 57.344 57.345 -0.410 0.000 1.345 406 W CB -0.253 28.948 29.460 -0.433 0.000 1.118 406 W HN 0.533 nan 8.180 nan 0.000 0.629 407 Q N 1.159 120.248 119.800 -1.185 0.000 2.215 407 Q HA 0.540 4.898 4.340 0.030 0.000 0.256 407 Q C -0.402 175.422 176.000 -0.294 0.000 0.972 407 Q CA -0.515 54.692 55.803 -0.993 0.000 0.889 407 Q CB 2.093 30.005 28.738 -1.376 0.000 1.281 407 Q HN 0.018 nan 8.270 nan 0.000 0.456 408 A N 1.819 124.530 122.820 -0.182 0.000 2.450 408 A HA 0.450 4.788 4.320 0.030 0.000 0.255 408 A C -0.252 177.339 177.584 0.011 0.000 1.096 408 A CA 0.238 52.256 52.037 -0.032 0.000 0.778 408 A CB 0.780 19.769 19.000 -0.019 0.000 1.031 408 A HN 0.616 nan 8.150 nan 0.000 0.494 409 T N 1.312 115.930 114.554 0.106 0.000 2.868 409 T HA 0.597 4.965 4.350 0.030 0.000 0.306 409 T C -2.020 172.849 174.700 0.282 0.000 1.224 409 T CA -0.278 61.929 62.100 0.178 0.000 1.012 409 T CB 0.918 69.924 68.868 0.229 0.000 1.221 409 T HN 1.129 nan 8.240 nan 0.000 0.499 410 W N 3.676 124.983 121.300 0.012 0.000 3.275 410 W HA 0.711 5.391 4.660 0.033 0.000 0.306 410 W C -2.574 173.795 176.519 -0.249 0.000 1.259 410 W CA -0.945 56.343 57.345 -0.095 0.000 1.194 410 W CB 1.015 30.397 29.460 -0.131 0.000 1.375 410 W HN 0.653 nan 8.180 nan 0.000 0.564 411 I N 6.153 126.058 120.570 -1.108 0.000 2.468 411 I HA 0.253 4.441 4.170 0.030 0.000 0.285 411 I C -1.959 173.245 176.117 -1.521 0.000 1.039 411 I CA -1.974 58.510 61.300 -1.359 0.000 1.074 411 I CB 1.867 38.937 38.000 -1.550 0.000 1.228 411 I HN 0.089 nan 8.210 nan 0.000 0.436 412 P HA -0.110 nan 4.420 nan 0.000 0.271 412 P C -0.106 177.027 177.300 -0.278 0.000 1.228 412 P CA -0.154 62.363 63.100 -0.971 0.000 0.797 412 P CB 0.440 31.862 31.700 -0.463 0.000 0.914 413 E N 1.607 121.777 120.200 -0.051 0.000 2.652 413 E HA -0.071 4.297 4.350 0.030 0.000 0.255 413 E C -0.756 175.931 176.600 0.145 0.000 0.952 413 E CA 0.412 56.827 56.400 0.026 0.000 0.947 413 E CB 0.078 29.792 29.700 0.023 0.000 0.912 413 E HN 0.376 nan 8.360 nan 0.000 0.489 414 W N 3.400 124.635 121.300 -0.108 0.000 3.038 414 W HA 0.651 5.325 4.660 0.023 0.000 0.347 414 W C -1.377 175.118 176.519 -0.040 0.000 1.219 414 W CA -1.081 56.228 57.345 -0.059 0.000 1.142 414 W CB 0.703 30.055 29.460 -0.181 0.000 1.484 414 W HN 0.522 nan 8.180 nan 0.000 0.586 415 E N 1.204 121.453 120.200 0.081 0.000 2.304 415 E HA 0.342 4.710 4.350 0.030 0.000 0.277 415 E C -1.757 174.964 176.600 0.201 0.000 0.898 415 E CA -0.819 55.503 56.400 -0.131 0.000 0.764 415 E CB 2.507 32.171 29.700 -0.060 0.000 1.216 415 E HN 0.279 nan 8.360 nan 0.000 0.419 416 F N 4.750 124.686 119.950 -0.024 0.000 2.578 416 F HA 0.303 4.837 4.527 0.011 0.000 0.376 416 F C -1.040 174.842 175.800 0.135 0.000 1.085 416 F CA -0.003 58.129 58.000 0.219 0.000 1.260 416 F CB 0.872 39.962 39.000 0.150 0.000 1.095 416 F HN 0.157 nan 8.300 nan 0.000 0.573 417 V N 7.110 126.739 119.914 -0.475 0.000 2.487 417 V HA 0.301 4.439 4.120 0.030 0.000 0.298 417 V C -0.459 175.086 176.094 -0.915 0.000 1.028 417 V CA -0.858 61.102 62.300 -0.566 0.000 0.860 417 V CB 1.443 33.172 31.823 -0.156 0.000 0.991 417 V HN 0.831 nan 8.190 nan 0.000 0.427 418 N N 4.261 122.422 118.700 -0.899 0.000 3.254 418 N HA 0.095 4.853 4.740 0.030 0.000 0.308 418 N C -0.162 175.270 175.510 -0.130 0.000 1.281 418 N CA 0.283 53.048 53.050 -0.476 0.000 1.212 418 N CB -0.032 38.331 38.487 -0.207 0.000 1.478 418 N HN 0.682 nan 8.380 nan 0.000 0.548 419 T N 1.871 116.379 114.554 -0.077 0.000 2.929 419 T HA 0.415 4.783 4.350 0.030 0.000 0.331 419 T C -2.607 172.118 174.700 0.042 0.000 1.120 419 T CA -1.998 60.098 62.100 -0.008 0.000 0.973 419 T CB 0.375 69.239 68.868 -0.007 0.000 1.036 419 T HN 0.201 nan 8.240 nan 0.000 0.502 420 P HA 0.253 nan 4.420 nan 0.000 0.270 420 P C -2.352 174.969 177.300 0.034 0.000 1.223 420 P CA -1.059 62.074 63.100 0.054 0.000 0.785 420 P CB -0.037 31.691 31.700 0.047 0.000 0.923 421 P HA 0.213 nan 4.420 nan 0.000 0.279 421 P C -0.697 176.630 177.300 0.045 0.000 1.239 421 P CA -0.051 63.066 63.100 0.028 0.000 0.789 421 P CB 0.812 32.520 31.700 0.013 0.000 0.933 422 L N 1.901 123.157 121.223 0.055 0.000 2.439 422 L HA 0.372 4.729 4.340 0.030 0.000 0.259 422 L C 0.880 177.755 176.870 0.007 0.000 1.129 422 L CA -1.232 53.659 54.840 0.085 0.000 0.803 422 L CB 1.133 43.265 42.059 0.121 0.000 1.161 422 L HN 0.244 nan 8.230 nan 0.000 0.462 423 V N 0.220 120.152 119.914 0.031 0.000 2.465 423 V HA 0.594 4.732 4.120 0.030 0.000 0.279 423 V C -0.444 175.579 176.094 -0.118 0.000 1.045 423 V CA -0.474 61.817 62.300 -0.016 0.000 0.938 423 V CB 1.045 32.926 31.823 0.097 0.000 0.986 423 V HN 0.883 nan 8.190 nan 0.000 0.467 424 K N 4.734 124.968 120.400 -0.277 0.000 2.466 424 K HA 0.710 5.048 4.320 0.030 0.000 0.260 424 K C -1.139 175.215 176.600 -0.410 0.000 1.011 424 K CA -0.980 55.112 56.287 -0.325 0.000 0.871 424 K CB 1.441 33.725 32.500 -0.361 0.000 1.404 424 K HN 0.617 nan 8.250 nan 0.000 0.450 425 L N 2.227 123.293 121.223 -0.262 0.000 2.315 425 L HA 0.259 4.617 4.340 0.030 0.000 0.283 425 L C 0.140 176.908 176.870 -0.169 0.000 1.089 425 L CA -0.468 54.272 54.840 -0.166 0.000 0.833 425 L CB 0.202 42.227 42.059 -0.056 0.000 1.170 425 L HN 0.660 nan 8.230 nan 0.000 0.442 426 W N 3.361 124.641 121.300 -0.033 0.000 2.525 426 W HA -0.073 4.606 4.660 0.032 0.000 0.259 426 W C 0.310 176.943 176.519 0.190 0.000 1.253 426 W CA 0.213 57.606 57.345 0.079 0.000 1.262 426 W CB -0.215 29.339 29.460 0.156 0.000 1.122 426 W HN 0.533 nan 8.180 nan 0.000 0.607 427 Y N -3.285 117.164 120.300 0.249 0.000 2.687 427 Y HA 0.467 5.034 4.550 0.028 0.000 0.338 427 Y C -1.297 174.692 175.900 0.149 0.000 1.189 427 Y CA -2.122 56.081 58.100 0.171 0.000 1.097 427 Y CB 0.313 38.871 38.460 0.163 0.000 1.342 427 Y HN -0.163 nan 8.280 nan 0.000 0.461 428 Q N 2.855 122.805 119.800 0.249 0.000 2.271 428 Q HA 0.523 4.880 4.340 0.030 0.000 0.268 428 Q C -1.371 174.774 176.000 0.241 0.000 1.021 428 Q CA -0.952 54.946 55.803 0.157 0.000 0.802 428 Q CB 3.245 32.036 28.738 0.088 0.000 1.282 428 Q HN 0.739 nan 8.270 nan 0.000 0.431 429 L N 2.096 123.461 121.223 0.237 0.000 2.456 429 L HA 0.119 4.476 4.340 0.030 0.000 0.272 429 L C 0.731 177.701 176.870 0.167 0.000 1.189 429 L CA -0.202 54.754 54.840 0.193 0.000 0.846 429 L CB 0.256 42.398 42.059 0.139 0.000 1.111 429 L HN 0.429 nan 8.230 nan 0.000 0.475 430 E N 2.119 122.446 120.200 0.212 0.000 2.398 430 E HA -0.022 4.346 4.350 0.030 0.000 0.263 430 E C 0.375 177.175 176.600 0.332 0.000 1.046 430 E CA 0.117 56.669 56.400 0.252 0.000 0.908 430 E CB 0.893 30.771 29.700 0.296 0.000 0.963 430 E HN 0.359 nan 8.360 nan 0.000 0.431 431 K N 0.837 121.366 120.400 0.215 0.000 2.365 431 K HA -0.056 4.282 4.320 0.030 0.000 0.197 431 K C 0.211 176.959 176.600 0.247 0.000 1.042 431 K CA 0.663 57.070 56.287 0.201 0.000 0.987 431 K CB 0.388 32.942 32.500 0.090 0.000 0.779 431 K HN 0.528 nan 8.250 nan 0.000 0.484 432 E N -0.713 119.518 120.200 0.051 0.000 2.433 432 E HA 0.323 4.691 4.350 0.030 0.000 0.278 432 E C -2.885 173.118 176.600 -0.995 0.000 0.976 432 E CA -2.612 53.557 56.400 -0.384 0.000 0.793 432 E CB 1.385 30.973 29.700 -0.188 0.000 1.311 432 E HN -0.261 nan 8.360 nan 0.000 0.460 433 P HA -0.014 nan 4.420 nan 0.000 0.266 433 P C -0.285 176.801 177.300 -0.358 0.000 1.193 433 P CA 0.323 62.864 63.100 -0.930 0.000 0.770 433 P CB 0.587 31.979 31.700 -0.513 0.000 0.836 434 I N 2.259 122.731 120.570 -0.163 0.000 2.352 434 I HA 0.104 4.292 4.170 0.030 0.000 0.290 434 I C 0.592 176.687 176.117 -0.036 0.000 1.036 434 I CA -0.924 60.343 61.300 -0.056 0.000 1.336 434 I CB 1.101 39.110 38.000 0.015 0.000 1.407 434 I HN 0.038 nan 8.210 nan 0.000 0.497 435 V N 5.995 125.889 119.914 -0.033 0.000 2.508 435 V HA 0.287 4.425 4.120 0.030 0.000 0.281 435 V C 1.012 177.107 176.094 0.002 0.000 1.041 435 V CA 0.355 62.645 62.300 -0.018 0.000 1.016 435 V CB 0.616 32.428 31.823 -0.019 0.000 0.984 435 V HN 1.131 nan 8.190 nan 0.000 0.478 436 G N 3.783 112.589 108.800 0.010 0.000 2.291 436 G HA2 0.164 4.141 3.960 0.030 0.000 0.271 436 G HA3 0.164 4.141 3.960 0.030 0.000 0.271 436 G C -0.067 174.852 174.900 0.031 0.000 1.099 436 G CA 0.125 45.237 45.100 0.019 0.000 0.919 436 G HN 1.614 nan 8.290 nan 0.000 0.496 437 A N -0.682 122.163 122.820 0.042 0.000 2.515 437 A HA 0.847 5.185 4.320 0.030 0.000 0.298 437 A C -0.063 177.573 177.584 0.085 0.000 1.059 437 A CA 0.020 52.097 52.037 0.067 0.000 0.698 437 A CB 1.347 20.390 19.000 0.071 0.000 1.289 437 A HN 0.711 nan 8.150 nan 0.000 0.404 438 E N 0.287 120.559 120.200 0.120 0.000 2.404 438 E HA 0.386 4.754 4.350 0.030 0.000 0.261 438 E C -0.690 176.019 176.600 0.180 0.000 1.074 438 E CA 0.254 56.722 56.400 0.114 0.000 0.917 438 E CB 0.561 30.342 29.700 0.134 0.000 0.965 438 E HN 0.497 nan 8.360 nan 0.000 0.433 439 T N 4.153 118.776 114.554 0.115 0.000 2.833 439 T HA 0.326 4.694 4.350 0.030 0.000 0.297 439 T C -1.163 173.641 174.700 0.172 0.000 1.015 439 T CA -0.444 61.758 62.100 0.170 0.000 0.963 439 T CB 0.017 68.976 68.868 0.152 0.000 0.955 439 T HN 0.227 nan 8.240 nan 0.000 0.449 440 F N 2.928 122.883 119.950 0.009 0.000 2.391 440 F HA 0.405 4.951 4.527 0.031 0.000 0.359 440 F C -0.081 175.729 175.800 0.016 0.000 1.122 440 F CA -1.220 56.810 58.000 0.050 0.000 1.120 440 F CB 0.537 39.484 39.000 -0.088 0.000 1.142 440 F HN 0.504 nan 8.300 nan 0.000 0.483 441 Y N 3.405 123.823 120.300 0.197 0.000 2.454 441 Y HA 0.435 5.004 4.550 0.031 0.000 0.345 441 Y C 0.210 176.210 175.900 0.167 0.000 0.970 441 Y CA -1.025 57.151 58.100 0.127 0.000 1.204 441 Y CB 0.778 39.273 38.460 0.058 0.000 1.122 441 Y HN 0.389 nan 8.280 nan 0.000 0.514 442 V N 0.286 120.328 119.914 0.212 0.000 2.612 442 V HA 0.815 4.953 4.120 0.030 0.000 0.301 442 V C -0.826 175.340 176.094 0.121 0.000 1.046 442 V CA -0.478 61.941 62.300 0.198 0.000 0.946 442 V CB 2.066 33.978 31.823 0.148 0.000 1.003 442 V HN 0.609 nan 8.190 nan 0.000 0.459 443 D N 1.413 121.879 120.400 0.111 0.000 2.717 443 D HA 0.736 5.394 4.640 0.030 0.000 0.223 443 D C -0.504 175.832 176.300 0.059 0.000 1.240 443 D CA 0.421 54.459 54.000 0.063 0.000 0.801 443 D CB 2.186 43.011 40.800 0.042 0.000 1.556 443 D HN 1.178 nan 8.370 nan 0.000 0.462 444 G N 0.280 109.106 108.800 0.044 0.000 2.701 444 G HA2 0.784 4.762 3.960 0.030 0.000 0.300 444 G HA3 0.784 4.762 3.960 0.030 0.000 0.300 444 G C -1.524 173.400 174.900 0.039 0.000 1.410 444 G CA -0.359 44.767 45.100 0.043 0.000 1.014 444 G HN 0.574 nan 8.290 nan 0.000 0.509 445 A N 0.250 123.094 122.820 0.040 0.000 2.486 445 A HA 1.022 5.360 4.320 0.030 0.000 0.300 445 A C -0.429 177.178 177.584 0.038 0.000 1.048 445 A CA -0.106 51.958 52.037 0.046 0.000 0.696 445 A CB 1.844 20.876 19.000 0.054 0.000 1.278 445 A HN 2.288 nan 8.150 nan 0.000 0.405 446 A N 1.457 124.301 122.820 0.039 0.000 2.515 446 A HA 0.709 5.047 4.320 0.030 0.000 0.298 446 A C -0.838 176.764 177.584 0.030 0.000 1.059 446 A CA -0.704 51.351 52.037 0.031 0.000 0.698 446 A CB 1.170 20.186 19.000 0.026 0.000 1.289 446 A HN 0.823 nan 8.150 nan 0.000 0.404 447 N N 1.063 119.778 118.700 0.024 0.000 2.420 447 N HA 0.087 4.844 4.740 0.030 0.000 0.262 447 N C 1.044 176.566 175.510 0.020 0.000 1.144 447 N CA 0.015 53.078 53.050 0.021 0.000 0.952 447 N CB 0.824 39.321 38.487 0.016 0.000 1.081 447 N HN 0.736 nan 8.380 nan 0.000 0.480 448 R N 2.810 123.323 120.500 0.021 0.000 2.083 448 R HA -0.133 4.225 4.340 0.030 0.000 0.237 448 R C 1.305 177.614 176.300 0.016 0.000 1.137 448 R CA 1.789 57.901 56.100 0.020 0.000 0.951 448 R CB 0.194 30.507 30.300 0.021 0.000 0.851 448 R HN 0.693 nan 8.270 nan 0.000 0.434 449 E N -0.958 119.250 120.200 0.014 0.000 2.046 449 E HA -0.135 4.233 4.350 0.030 0.000 0.190 449 E C 1.896 178.502 176.600 0.011 0.000 0.982 449 E CA 1.744 58.151 56.400 0.011 0.000 0.800 449 E CB -0.226 29.480 29.700 0.010 0.000 0.756 449 E HN 0.474 nan 8.360 nan 0.000 0.449 450 T N -1.194 113.366 114.554 0.011 0.000 3.088 450 T HA 0.050 4.418 4.350 0.030 0.000 0.259 450 T C 0.755 175.462 174.700 0.010 0.000 1.122 450 T CA 0.188 62.294 62.100 0.010 0.000 1.095 450 T CB -0.172 68.702 68.868 0.009 0.000 0.930 450 T HN 0.093 nan 8.240 nan 0.000 0.508 451 K N 0.479 120.886 120.400 0.012 0.000 3.071 451 K HA -0.096 4.242 4.320 0.030 0.000 0.265 451 K C -0.614 175.993 176.600 0.012 0.000 1.060 451 K CA 0.073 56.367 56.287 0.013 0.000 0.767 451 K CB -1.477 31.030 32.500 0.011 0.000 1.241 451 K HN 0.367 nan 8.250 nan 0.000 0.486 452 L N 0.881 122.112 121.223 0.013 0.000 2.296 452 L HA 0.600 4.958 4.340 0.030 0.000 0.286 452 L C 0.768 177.648 176.870 0.016 0.000 1.023 452 L CA 0.370 55.217 54.840 0.013 0.000 0.812 452 L CB 1.339 43.405 42.059 0.011 0.000 1.223 452 L HN 0.323 nan 8.230 nan 0.000 0.421 453 G N 4.203 113.013 108.800 0.016 0.000 2.798 453 G HA2 0.648 4.626 3.960 0.030 0.000 0.286 453 G HA3 0.648 4.626 3.960 0.030 0.000 0.286 453 G C -1.414 173.497 174.900 0.018 0.000 1.389 453 G CA -0.477 44.635 45.100 0.020 0.000 0.894 453 G HN 0.457 nan 8.290 nan 0.000 0.488 454 K N -0.921 119.492 120.400 0.021 0.000 2.502 454 K HA 0.726 5.063 4.320 0.030 0.000 0.257 454 K C -1.037 175.580 176.600 0.028 0.000 0.938 454 K CA -0.697 55.602 56.287 0.020 0.000 0.819 454 K CB 2.737 35.245 32.500 0.013 0.000 1.333 454 K HN 0.797 nan 8.250 nan 0.000 0.434 455 A N 0.703 123.543 122.820 0.033 0.000 2.498 455 A HA 0.956 5.294 4.320 0.030 0.000 0.298 455 A C -0.784 176.835 177.584 0.059 0.000 1.075 455 A CA -0.330 51.739 52.037 0.053 0.000 0.714 455 A CB 2.120 21.158 19.000 0.063 0.000 1.299 455 A HN 0.795 nan 8.150 nan 0.000 0.407 456 G N -0.908 107.950 108.800 0.098 0.000 2.342 456 G HA2 0.679 4.657 3.960 0.030 0.000 0.297 456 G HA3 0.679 4.657 3.960 0.030 0.000 0.297 456 G C -1.478 173.552 174.900 0.216 0.000 1.313 456 G CA 0.291 45.446 45.100 0.093 0.000 0.830 456 G HN 2.234 nan 8.290 nan 0.000 0.506 457 Y N -2.850 117.506 120.300 0.093 0.000 2.677 457 Y HA 0.824 5.392 4.550 0.031 0.000 0.334 457 Y C -1.573 174.370 175.900 0.073 0.000 1.196 457 Y CA -1.469 56.712 58.100 0.135 0.000 1.059 457 Y CB 1.517 40.140 38.460 0.271 0.000 1.315 457 Y HN 1.268 nan 8.280 nan 0.000 0.455 458 V N 1.864 121.922 119.914 0.241 0.000 2.932 458 V HA 0.795 4.933 4.120 0.030 0.000 0.307 458 V C -0.777 175.386 176.094 0.116 0.000 1.147 458 V CA 0.350 62.693 62.300 0.071 0.000 0.951 458 V CB 2.054 33.867 31.823 -0.016 0.000 1.031 458 V HN 1.434 nan 8.190 nan 0.000 0.426 459 T N 2.150 116.679 114.554 -0.041 0.000 2.938 459 T HA 0.382 4.750 4.350 0.030 0.000 0.285 459 T C 0.955 175.622 174.700 -0.055 0.000 1.028 459 T CA -0.062 61.957 62.100 -0.135 0.000 1.005 459 T CB 1.467 70.021 68.868 -0.523 0.000 1.157 459 T HN 0.874 nan 8.240 nan 0.000 0.550 460 N N 0.392 119.086 118.700 -0.010 0.000 2.515 460 N HA -0.055 4.703 4.740 0.030 0.000 0.185 460 N C 1.292 176.782 175.510 -0.033 0.000 1.109 460 N CA 0.275 53.324 53.050 -0.003 0.000 0.903 460 N CB -0.230 38.290 38.487 0.055 0.000 0.969 460 N HN 0.609 nan 8.380 nan 0.000 0.450 461 R N -0.596 119.866 120.500 -0.063 0.000 2.317 461 R HA 0.154 4.512 4.340 0.030 0.000 0.208 461 R C 0.795 177.061 176.300 -0.056 0.000 0.914 461 R CA 0.540 56.607 56.100 -0.055 0.000 1.060 461 R CB 0.182 30.445 30.300 -0.061 0.000 1.015 461 R HN 0.407 nan 8.270 nan 0.000 0.498 462 G N 1.299 110.059 108.800 -0.067 0.000 2.175 462 G HA2 -0.338 3.640 3.960 0.030 0.000 0.244 462 G HA3 -0.338 3.640 3.960 0.030 0.000 0.244 462 G C 0.125 174.988 174.900 -0.060 0.000 0.982 462 G CA 0.069 45.134 45.100 -0.059 0.000 0.641 462 G HN 0.368 nan 8.290 nan 0.000 0.527 463 R N 1.123 121.583 120.500 -0.067 0.000 2.543 463 R HA 0.529 4.887 4.340 0.030 0.000 0.277 463 R C 0.290 176.563 176.300 -0.046 0.000 1.074 463 R CA 0.384 56.465 56.100 -0.032 0.000 1.076 463 R CB 0.227 30.526 30.300 -0.001 0.000 0.993 463 R HN 0.562 nan 8.270 nan 0.000 0.459 464 Q N 2.735 122.462 119.800 -0.121 0.000 2.482 464 Q HA 0.442 4.800 4.340 0.030 0.000 0.286 464 Q C -1.646 174.043 176.000 -0.518 0.000 1.007 464 Q CA -1.223 54.355 55.803 -0.375 0.000 0.801 464 Q CB 2.495 31.095 28.738 -0.230 0.000 1.455 464 Q HN 0.575 nan 8.270 nan 0.000 0.398 465 K N 0.161 120.071 120.400 -0.816 0.000 2.578 465 K HA 0.748 5.086 4.320 0.030 0.000 0.287 465 K C -2.192 174.189 176.600 -0.365 0.000 1.010 465 K CA -0.731 55.241 56.287 -0.524 0.000 0.889 465 K CB 2.954 35.164 32.500 -0.484 0.000 1.514 465 K HN 0.502 nan 8.250 nan 0.000 0.424 466 V N 1.328 121.142 119.914 -0.166 0.000 3.108 466 V HA 0.607 4.745 4.120 0.030 0.000 0.287 466 V C -2.141 173.932 176.094 -0.036 0.000 1.436 466 V CA -0.514 61.736 62.300 -0.083 0.000 1.001 466 V CB 2.222 34.001 31.823 -0.074 0.000 1.141 466 V HN 0.539 nan 8.190 nan 0.000 0.443 467 V N 3.536 123.446 119.914 -0.007 0.000 2.808 467 V HA 0.592 4.730 4.120 0.030 0.000 0.308 467 V C -0.160 175.939 176.094 0.009 0.000 1.099 467 V CA -0.530 61.773 62.300 0.004 0.000 0.920 467 V CB 2.360 34.194 31.823 0.019 0.000 1.014 467 V HN 0.933 nan 8.190 nan 0.000 0.425 468 T N 5.513 120.071 114.554 0.006 0.000 2.837 468 T HA 0.728 5.096 4.350 0.030 0.000 0.285 468 T C -0.441 174.266 174.700 0.012 0.000 0.984 468 T CA -0.207 61.898 62.100 0.008 0.000 1.049 468 T CB 0.699 69.570 68.868 0.004 0.000 0.947 468 T HN 0.408 nan 8.240 nan 0.000 0.472 469 L N 2.643 123.874 121.223 0.014 0.000 2.356 469 L HA 0.482 4.840 4.340 0.030 0.000 0.277 469 L C 0.357 177.235 176.870 0.013 0.000 0.996 469 L CA -0.791 54.058 54.840 0.015 0.000 0.822 469 L CB 1.954 44.024 42.059 0.019 0.000 1.256 469 L HN 0.526 nan 8.230 nan 0.000 0.413 470 T N 0.894 115.455 114.554 0.011 0.000 2.829 470 T HA 0.182 4.550 4.350 0.030 0.000 0.282 470 T C -0.064 174.642 174.700 0.009 0.000 0.990 470 T CA 0.004 62.110 62.100 0.010 0.000 1.028 470 T CB 0.835 69.708 68.868 0.008 0.000 0.951 470 T HN 0.714 nan 8.240 nan 0.000 0.460 471 D N 1.471 121.876 120.400 0.009 0.000 2.699 471 D HA -0.147 4.511 4.640 0.030 0.000 0.239 471 D C 0.064 176.368 176.300 0.008 0.000 1.136 471 D CA 1.260 55.265 54.000 0.008 0.000 0.668 471 D CB -0.753 40.051 40.800 0.007 0.000 1.060 471 D HN 0.553 nan 8.370 nan 0.000 0.429 472 T N -1.506 113.053 114.554 0.009 0.000 2.804 472 T HA 0.834 5.202 4.350 0.030 0.000 0.272 472 T C 0.045 174.751 174.700 0.009 0.000 0.986 472 T CA 0.450 62.555 62.100 0.008 0.000 0.999 472 T CB 1.518 70.392 68.868 0.010 0.000 1.307 472 T HN 0.282 nan 8.240 nan 0.000 0.586 473 T N -0.601 113.957 114.554 0.008 0.000 2.865 473 T HA 0.431 4.799 4.350 0.030 0.000 0.294 473 T C 0.842 175.550 174.700 0.014 0.000 1.119 473 T CA -0.738 61.369 62.100 0.011 0.000 1.007 473 T CB 1.335 70.209 68.868 0.009 0.000 1.225 473 T HN 0.514 nan 8.240 nan 0.000 0.515 474 N N 0.544 119.258 118.700 0.023 0.000 2.039 474 N HA -0.182 4.576 4.740 0.030 0.000 0.193 474 N C 2.206 177.729 175.510 0.022 0.000 1.044 474 N CA 2.242 55.311 53.050 0.031 0.000 0.847 474 N CB -0.316 38.199 38.487 0.045 0.000 1.030 474 N HN 0.800 nan 8.380 nan 0.000 0.422 475 Q N 0.600 120.412 119.800 0.020 0.000 2.118 475 Q HA -0.278 4.080 4.340 0.030 0.000 0.211 475 Q C 1.640 177.608 176.000 -0.053 0.000 0.998 475 Q CA 1.556 57.357 55.803 -0.004 0.000 0.872 475 Q CB -0.515 28.224 28.738 0.001 0.000 0.925 475 Q HN 0.352 nan 8.270 nan 0.000 0.414 476 K N 0.603 120.974 120.400 -0.048 0.000 2.020 476 K HA -0.129 4.209 4.320 0.030 0.000 0.212 476 K C 2.362 178.947 176.600 -0.025 0.000 1.050 476 K CA 2.014 58.268 56.287 -0.055 0.000 0.929 476 K CB -0.418 32.062 32.500 -0.033 0.000 0.714 476 K HN 0.321 nan 8.250 nan 0.000 0.443 477 T N 1.540 116.094 114.554 -0.000 0.000 2.607 477 T HA -0.216 4.152 4.350 0.030 0.000 0.267 477 T C 1.696 176.410 174.700 0.023 0.000 1.049 477 T CA 1.776 63.887 62.100 0.019 0.000 1.162 477 T CB -0.421 68.463 68.868 0.026 0.000 0.863 477 T HN 0.351 nan 8.240 nan 0.000 0.424 478 E N 0.924 121.136 120.200 0.019 0.000 2.048 478 E HA -0.157 4.211 4.350 0.030 0.000 0.202 478 E C 2.337 178.944 176.600 0.011 0.000 1.021 478 E CA 1.325 57.740 56.400 0.026 0.000 0.825 478 E CB -0.511 29.210 29.700 0.035 0.000 0.756 478 E HN 0.399 nan 8.360 nan 0.000 0.454 479 L N 0.860 122.061 121.223 -0.036 0.000 1.990 479 L HA -0.271 4.087 4.340 0.030 0.000 0.213 479 L C 2.828 179.700 176.870 0.004 0.000 1.072 479 L CA 1.147 55.947 54.840 -0.067 0.000 0.755 479 L CB -0.555 41.400 42.059 -0.174 0.000 0.889 479 L HN 0.197 nan 8.230 nan 0.000 0.432 480 Q N -0.133 119.684 119.800 0.029 0.000 2.112 480 Q HA -0.252 4.106 4.340 0.030 0.000 0.206 480 Q C 2.339 178.402 176.000 0.106 0.000 0.987 480 Q CA 2.070 57.934 55.803 0.102 0.000 0.858 480 Q CB -0.401 28.384 28.738 0.080 0.000 0.905 480 Q HN 0.562 nan 8.270 nan 0.000 0.420 481 A N 0.655 123.522 122.820 0.079 0.000 1.892 481 A HA -0.214 4.124 4.320 0.030 0.000 0.218 481 A C 2.167 179.795 177.584 0.073 0.000 1.188 481 A CA 1.747 53.842 52.037 0.098 0.000 0.631 481 A CB -0.824 18.229 19.000 0.088 0.000 0.822 481 A HN 0.413 nan 8.150 nan 0.000 0.447 482 I N -2.118 118.478 120.570 0.044 0.000 2.315 482 I HA -0.216 3.972 4.170 0.030 0.000 0.248 482 I C 2.476 178.602 176.117 0.015 0.000 1.117 482 I CA 1.335 62.635 61.300 0.000 0.000 1.404 482 I CB -0.388 37.608 38.000 -0.006 0.000 1.071 482 I HN 0.511 nan 8.210 nan 0.000 0.419 483 Y N 1.921 122.164 120.300 -0.094 0.000 2.114 483 Y HA -0.208 4.359 4.550 0.029 0.000 0.284 483 Y C 2.279 178.109 175.900 -0.118 0.000 1.143 483 Y CA 1.367 59.404 58.100 -0.106 0.000 1.135 483 Y CB -0.700 37.714 38.460 -0.077 0.000 0.980 483 Y HN 0.012 nan 8.280 nan 0.000 0.499 484 L N -0.198 120.920 121.223 -0.175 0.000 1.990 484 L HA -0.317 4.041 4.340 0.030 0.000 0.213 484 L C 2.805 179.470 176.870 -0.341 0.000 1.072 484 L CA 1.534 56.234 54.840 -0.233 0.000 0.755 484 L CB -1.274 40.805 42.059 0.034 0.000 0.889 484 L HN 0.293 nan 8.230 nan 0.000 0.432 485 A N 0.307 122.899 122.820 -0.380 0.000 1.896 485 A HA -0.265 4.073 4.320 0.030 0.000 0.220 485 A C 2.248 179.293 177.584 -0.898 0.000 1.206 485 A CA 2.146 53.693 52.037 -0.817 0.000 0.647 485 A CB -1.007 17.669 19.000 -0.540 0.000 0.828 485 A HN 0.395 nan 8.150 nan 0.000 0.455 486 L N -1.126 119.796 121.223 -0.501 0.000 2.012 486 L HA -0.286 4.072 4.340 0.030 0.000 0.210 486 L C 2.994 179.674 176.870 -0.318 0.000 1.073 486 L CA 1.865 56.490 54.840 -0.359 0.000 0.748 486 L CB -0.679 41.288 42.059 -0.153 0.000 0.891 486 L HN 0.517 nan 8.230 nan 0.000 0.431 487 Q N -0.172 119.430 119.800 -0.330 0.000 2.061 487 Q HA -0.214 4.144 4.340 0.030 0.000 0.204 487 Q C 1.036 176.913 176.000 -0.205 0.000 0.984 487 Q CA 1.604 57.239 55.803 -0.280 0.000 0.846 487 Q CB -0.090 28.410 28.738 -0.397 0.000 0.902 487 Q HN 0.509 nan 8.270 nan 0.000 0.421 488 D N -0.839 119.419 120.400 -0.237 0.000 2.325 488 D HA -0.005 4.653 4.640 0.030 0.000 0.225 488 D C 1.397 177.682 176.300 -0.026 0.000 1.096 488 D CA 0.377 54.328 54.000 -0.082 0.000 0.844 488 D CB 0.289 41.117 40.800 0.046 0.000 0.925 488 D HN 0.180 nan 8.370 nan 0.000 0.513 489 S N -0.562 115.000 115.700 -0.229 0.000 2.384 489 S HA 0.420 4.908 4.470 0.030 0.000 0.217 489 S C 1.302 175.917 174.600 0.026 0.000 1.041 489 S CA 0.456 58.581 58.200 -0.125 0.000 0.948 489 S CB 0.338 63.209 63.200 -0.549 0.000 0.872 489 S HN 0.343 nan 8.310 nan 0.000 0.512 490 G N 0.497 109.277 108.800 -0.034 0.000 2.408 490 G HA2 0.068 4.046 3.960 0.030 0.000 0.682 490 G HA3 0.068 4.046 3.960 0.030 0.000 0.682 490 G C -0.194 174.703 174.900 -0.004 0.000 1.303 490 G CA -0.373 44.730 45.100 0.005 0.000 0.966 490 G HN 0.335 nan 8.290 nan 0.000 0.560 491 L N 0.585 121.816 121.223 0.013 0.000 2.129 491 L HA 0.111 4.469 4.340 0.030 0.000 0.212 491 L C 1.560 178.443 176.870 0.022 0.000 1.087 491 L CA 1.905 56.755 54.840 0.017 0.000 0.757 491 L CB -0.651 41.424 42.059 0.025 0.000 0.896 491 L HN 0.642 nan 8.230 nan 0.000 0.434 492 E N -1.289 118.931 120.200 0.032 0.000 2.199 492 E HA 0.612 4.980 4.350 0.030 0.000 0.265 492 E C -1.188 175.445 176.600 0.054 0.000 0.882 492 E CA -0.423 56.003 56.400 0.044 0.000 0.759 492 E CB 2.478 32.207 29.700 0.049 0.000 1.148 492 E HN -0.178 nan 8.360 nan 0.000 0.412 493 V N 1.752 121.696 119.914 0.049 0.000 3.114 493 V HA 0.492 4.630 4.120 0.030 0.000 0.308 493 V C -0.739 175.414 176.094 0.098 0.000 1.168 493 V CA -1.208 61.128 62.300 0.060 0.000 1.015 493 V CB 2.406 34.184 31.823 -0.076 0.000 1.050 493 V HN 0.598 nan 8.190 nan 0.000 0.433 494 N N 1.897 120.681 118.700 0.141 0.000 2.346 494 N HA 0.725 5.482 4.740 0.030 0.000 0.289 494 N C -1.428 174.147 175.510 0.108 0.000 1.027 494 N CA -0.275 52.877 53.050 0.169 0.000 0.864 494 N CB 2.605 41.194 38.487 0.170 0.000 1.370 494 N HN 0.652 nan 8.380 nan 0.000 0.481 495 I N 1.384 121.970 120.570 0.028 0.000 2.468 495 I HA 0.273 4.461 4.170 0.030 0.000 0.285 495 I C -0.261 175.794 176.117 -0.102 0.000 1.039 495 I CA -1.120 60.157 61.300 -0.037 0.000 1.074 495 I CB 2.290 40.244 38.000 -0.076 0.000 1.228 495 I HN 0.116 nan 8.210 nan 0.000 0.436 496 V N 4.813 124.610 119.914 -0.194 0.000 2.547 496 V HA 0.831 4.969 4.120 0.030 0.000 0.299 496 V C -0.530 175.484 176.094 -0.133 0.000 1.040 496 V CA 0.304 62.469 62.300 -0.225 0.000 0.913 496 V CB 1.879 33.433 31.823 -0.447 0.000 0.992 496 V HN 0.867 nan 8.190 nan 0.000 0.449 497 T N 2.786 117.288 114.554 -0.087 0.000 2.853 497 T HA 0.421 4.788 4.350 0.030 0.000 0.311 497 T C -0.576 174.069 174.700 -0.092 0.000 1.307 497 T CA 0.150 62.231 62.100 -0.031 0.000 1.019 497 T CB 1.824 70.718 68.868 0.043 0.000 1.264 497 T HN 0.964 nan 8.240 nan 0.000 0.497 498 D N 1.300 121.645 120.400 -0.092 0.000 2.388 498 D HA 0.203 4.861 4.640 0.030 0.000 0.221 498 D C 0.652 177.150 176.300 0.329 0.000 1.133 498 D CA -0.241 53.636 54.000 -0.206 0.000 0.831 498 D CB 0.127 40.782 40.800 -0.242 0.000 0.962 498 D HN 0.289 nan 8.370 nan 0.000 0.502 499 S N 0.017 115.937 115.700 0.366 0.000 2.576 499 S HA 0.030 4.518 4.470 0.030 0.000 0.276 499 S C 1.148 175.915 174.600 0.278 0.000 1.339 499 S CA -0.301 58.086 58.200 0.312 0.000 1.039 499 S CB 1.176 64.489 63.200 0.189 0.000 0.902 499 S HN 0.002 nan 8.310 nan 0.000 0.516 500 Q N 2.664 122.545 119.800 0.135 0.000 2.212 500 Q HA -0.012 4.346 4.340 0.030 0.000 0.199 500 Q C 1.303 177.246 176.000 -0.094 0.000 0.950 500 Q CA 1.409 57.175 55.803 -0.062 0.000 0.863 500 Q CB -0.344 28.375 28.738 -0.031 0.000 0.944 500 Q HN 0.952 nan 8.270 nan 0.000 0.465 501 Y N 0.618 120.868 120.300 -0.084 0.000 2.395 501 Y HA -0.044 4.523 4.550 0.029 0.000 0.293 501 Y C 2.102 177.938 175.900 -0.106 0.000 1.123 501 Y CA 0.743 58.777 58.100 -0.111 0.000 1.227 501 Y CB 0.236 38.645 38.460 -0.086 0.000 1.012 501 Y HN 0.124 nan 8.280 nan 0.000 0.552 502 A N -0.281 122.628 122.820 0.148 0.000 1.930 502 A HA -0.180 4.158 4.320 0.030 0.000 0.217 502 A C 1.955 179.534 177.584 -0.008 0.000 1.175 502 A CA 1.376 53.471 52.037 0.096 0.000 0.627 502 A CB -0.916 18.161 19.000 0.128 0.000 0.815 502 A HN 0.435 nan 8.150 nan 0.000 0.443 503 L N 0.106 121.253 121.223 -0.127 0.000 2.079 503 L HA -0.105 4.253 4.340 0.030 0.000 0.210 503 L C 2.531 179.267 176.870 -0.223 0.000 1.081 503 L CA 1.754 56.438 54.840 -0.259 0.000 0.752 503 L CB -1.234 40.537 42.059 -0.480 0.000 0.896 503 L HN 0.398 nan 8.230 nan 0.000 0.433 504 G N -0.280 108.376 108.800 -0.239 0.000 2.701 504 G HA2 -0.318 3.660 3.960 0.030 0.000 0.215 504 G HA3 -0.318 3.660 3.960 0.030 0.000 0.215 504 G C 1.631 176.462 174.900 -0.114 0.000 1.297 504 G CA 1.213 46.140 45.100 -0.288 0.000 0.807 504 G HN 0.393 nan 8.290 nan 0.000 0.608 505 I N 0.995 121.564 120.570 -0.003 0.000 2.181 505 I HA -0.304 3.883 4.170 0.030 0.000 0.247 505 I C 2.729 178.904 176.117 0.096 0.000 1.081 505 I CA 1.189 62.550 61.300 0.102 0.000 1.340 505 I CB -0.340 37.732 38.000 0.120 0.000 1.036 505 I HN 0.233 nan 8.210 nan 0.000 0.417 506 I N -0.124 120.460 120.570 0.023 0.000 2.076 506 I HA -0.378 3.810 4.170 0.030 0.000 0.237 506 I C 2.716 178.833 176.117 0.000 0.000 1.059 506 I CA 1.892 63.194 61.300 0.004 0.000 1.317 506 I CB -0.542 37.424 38.000 -0.056 0.000 1.037 506 I HN 0.323 nan 8.210 nan 0.000 0.398 507 Q N 0.412 120.170 119.800 -0.069 0.000 2.234 507 Q HA -0.206 4.152 4.340 0.030 0.000 0.206 507 Q C 1.942 177.933 176.000 -0.015 0.000 0.980 507 Q CA 1.812 57.551 55.803 -0.106 0.000 0.869 507 Q CB 0.047 28.621 28.738 -0.273 0.000 0.912 507 Q HN 0.610 nan 8.270 nan 0.000 0.436 508 A N -0.765 122.106 122.820 0.084 0.000 2.070 508 A HA 0.077 4.415 4.320 0.030 0.000 0.202 508 A C 0.350 178.139 177.584 0.341 0.000 1.277 508 A CA 0.138 52.335 52.037 0.267 0.000 0.872 508 A CB 0.356 19.572 19.000 0.360 0.000 0.933 508 A HN 0.426 nan 8.150 nan 0.000 0.475 509 Q N -0.063 119.901 119.800 0.273 0.000 2.443 509 Q HA -0.122 4.236 4.340 0.030 0.000 0.337 509 Q C -2.251 173.933 176.000 0.307 0.000 1.401 509 Q CA 0.405 56.389 55.803 0.303 0.000 0.943 509 Q CB -1.498 27.325 28.738 0.142 0.000 1.177 509 Q HN 0.590 nan 8.270 nan 0.000 0.394 510 P HA -0.020 nan 4.420 nan 0.000 0.272 510 P C -0.161 177.341 177.300 0.337 0.000 1.223 510 P CA 0.372 63.678 63.100 0.344 0.000 0.784 510 P CB 0.685 32.600 31.700 0.358 0.000 0.923 511 D N -0.267 120.285 120.400 0.253 0.000 2.535 511 D HA 0.093 4.751 4.640 0.030 0.000 0.229 511 D C 0.116 176.448 176.300 0.052 0.000 1.238 511 D CA -0.218 53.895 54.000 0.189 0.000 0.824 511 D CB 0.140 41.065 40.800 0.208 0.000 1.045 511 D HN 0.502 nan 8.370 nan 0.000 0.500 512 Q N -1.811 118.050 119.800 0.101 0.000 2.545 512 Q HA 0.535 4.893 4.340 0.030 0.000 0.273 512 Q C -1.695 174.371 176.000 0.110 0.000 0.975 512 Q CA -0.986 54.851 55.803 0.057 0.000 0.876 512 Q CB 1.426 30.190 28.738 0.043 0.000 1.472 512 Q HN 0.004 nan 8.270 nan 0.000 0.389 513 S N -0.071 115.674 115.700 0.076 0.000 2.588 513 S HA 0.286 4.774 4.470 0.030 0.000 0.269 513 S C -0.370 174.267 174.600 0.061 0.000 1.157 513 S CA 0.041 58.304 58.200 0.105 0.000 0.824 513 S CB 1.669 64.931 63.200 0.104 0.000 1.126 513 S HN 0.773 nan 8.310 nan 0.000 0.464 514 E N 1.085 121.333 120.200 0.079 0.000 2.152 514 E HA 0.136 4.504 4.350 0.030 0.000 0.192 514 E C 0.685 177.295 176.600 0.017 0.000 0.983 514 E CA 0.669 57.099 56.400 0.048 0.000 0.818 514 E CB -0.208 29.531 29.700 0.065 0.000 0.758 514 E HN 0.334 nan 8.360 nan 0.000 0.467 515 S N 0.641 116.347 115.700 0.010 0.000 2.465 515 S HA 0.020 4.508 4.470 0.030 0.000 0.280 515 S C 0.950 175.509 174.600 -0.069 0.000 1.232 515 S CA -0.423 57.753 58.200 -0.039 0.000 1.066 515 S CB 0.734 63.887 63.200 -0.077 0.000 0.929 515 S HN 0.236 nan 8.310 nan 0.000 0.494 516 E N 4.730 124.887 120.200 -0.072 0.000 2.085 516 E HA -0.155 4.213 4.350 0.030 0.000 0.194 516 E C 1.707 178.217 176.600 -0.150 0.000 0.994 516 E CA 1.634 57.978 56.400 -0.093 0.000 0.801 516 E CB -0.362 29.293 29.700 -0.075 0.000 0.743 516 E HN 0.812 nan 8.360 nan 0.000 0.453 517 L N -0.435 120.690 121.223 -0.164 0.000 2.012 517 L HA -0.214 4.144 4.340 0.030 0.000 0.210 517 L C 2.267 178.966 176.870 -0.285 0.000 1.073 517 L CA 1.513 56.211 54.840 -0.237 0.000 0.748 517 L CB -0.355 41.590 42.059 -0.190 0.000 0.891 517 L HN 0.138 nan 8.230 nan 0.000 0.431 518 V N 0.597 120.380 119.914 -0.219 0.000 2.255 518 V HA -0.348 3.790 4.120 0.030 0.000 0.247 518 V C 2.291 178.283 176.094 -0.169 0.000 1.051 518 V CA 2.221 64.408 62.300 -0.189 0.000 1.018 518 V CB -0.914 30.834 31.823 -0.126 0.000 0.641 518 V HN 0.560 nan 8.190 nan 0.000 0.445 519 N N -0.042 118.572 118.700 -0.143 0.000 2.094 519 N HA -0.214 4.544 4.740 0.030 0.000 0.191 519 N C 1.847 177.236 175.510 -0.202 0.000 1.023 519 N CA 1.417 54.385 53.050 -0.137 0.000 0.857 519 N CB -0.523 37.895 38.487 -0.115 0.000 1.013 519 N HN 0.480 nan 8.380 nan 0.000 0.426 520 Q N 0.739 120.361 119.800 -0.296 0.000 2.045 520 Q HA -0.077 4.281 4.340 0.030 0.000 0.206 520 Q C 2.376 178.102 176.000 -0.456 0.000 0.991 520 Q CA 1.005 56.532 55.803 -0.460 0.000 0.851 520 Q CB -0.554 27.693 28.738 -0.818 0.000 0.911 520 Q HN 0.507 nan 8.270 nan 0.000 0.418 521 I N 0.340 120.649 120.570 -0.435 0.000 2.226 521 I HA -0.268 3.920 4.170 0.030 0.000 0.245 521 I C 2.334 178.337 176.117 -0.190 0.000 1.100 521 I CA 0.949 62.100 61.300 -0.248 0.000 1.374 521 I CB -0.403 37.482 38.000 -0.193 0.000 1.057 521 I HN 0.143 nan 8.210 nan 0.000 0.413 522 I N 0.505 120.968 120.570 -0.178 0.000 2.208 522 I HA -0.256 3.932 4.170 0.030 0.000 0.245 522 I C 2.548 178.573 176.117 -0.153 0.000 1.097 522 I CA 1.233 62.440 61.300 -0.154 0.000 1.363 522 I CB -0.503 37.460 38.000 -0.061 0.000 1.051 522 I HN 0.253 nan 8.210 nan 0.000 0.413 523 E N 0.468 120.584 120.200 -0.139 0.000 2.077 523 E HA -0.266 4.102 4.350 0.030 0.000 0.193 523 E C 2.082 178.640 176.600 -0.070 0.000 0.989 523 E CA 1.200 57.537 56.400 -0.105 0.000 0.800 523 E CB -0.297 29.345 29.700 -0.097 0.000 0.746 523 E HN 0.426 nan 8.360 nan 0.000 0.452 524 Q N 0.519 120.281 119.800 -0.064 0.000 2.167 524 Q HA 0.003 4.361 4.340 0.030 0.000 0.202 524 Q C 2.204 178.149 176.000 -0.093 0.000 0.970 524 Q CA 0.697 56.483 55.803 -0.028 0.000 0.855 524 Q CB -0.176 28.598 28.738 0.061 0.000 0.911 524 Q HN 0.247 nan 8.270 nan 0.000 0.438 525 L N -0.537 120.570 121.223 -0.193 0.000 2.056 525 L HA -0.159 4.199 4.340 0.030 0.000 0.207 525 L C 2.126 178.872 176.870 -0.207 0.000 1.078 525 L CA 1.060 55.701 54.840 -0.332 0.000 0.749 525 L CB -0.368 41.224 42.059 -0.779 0.000 0.901 525 L HN 0.296 nan 8.230 nan 0.000 0.433 526 I N -0.497 120.011 120.570 -0.104 0.000 2.286 526 I HA -0.271 3.917 4.170 0.030 0.000 0.248 526 I C 2.497 178.670 176.117 0.094 0.000 1.115 526 I CA 0.979 62.346 61.300 0.112 0.000 1.392 526 I CB -0.296 37.803 38.000 0.165 0.000 1.065 526 I HN 0.205 nan 8.210 nan 0.000 0.418 527 K N 1.056 121.476 120.400 0.034 0.000 2.057 527 K HA -0.051 4.287 4.320 0.030 0.000 0.207 527 K C 0.760 177.379 176.600 0.032 0.000 1.049 527 K CA 0.830 57.138 56.287 0.036 0.000 0.931 527 K CB -0.392 32.116 32.500 0.013 0.000 0.714 527 K HN 0.217 nan 8.250 nan 0.000 0.440 528 K N 1.608 122.011 120.400 0.007 0.000 2.469 528 K HA -0.063 4.274 4.320 0.030 0.000 0.274 528 K C 1.280 177.906 176.600 0.043 0.000 0.983 528 K CA 0.330 56.622 56.287 0.008 0.000 0.974 528 K CB 0.699 33.185 32.500 -0.023 0.000 0.913 528 K HN 0.227 nan 8.250 nan 0.000 0.493 529 E N 1.881 122.106 120.200 0.042 0.000 2.042 529 E HA -0.069 4.299 4.350 0.030 0.000 0.189 529 E C -0.410 176.230 176.600 0.066 0.000 0.974 529 E CA 1.064 57.497 56.400 0.055 0.000 0.806 529 E CB 0.414 30.141 29.700 0.045 0.000 0.769 529 E HN 0.343 nan 8.360 nan 0.000 0.451 530 K N 0.496 120.931 120.400 0.059 0.000 2.541 530 K HA 0.397 4.735 4.320 0.030 0.000 0.250 530 K C -1.763 174.882 176.600 0.074 0.000 0.950 530 K CA -0.528 55.804 56.287 0.075 0.000 0.805 530 K CB 2.805 35.345 32.500 0.067 0.000 1.166 530 K HN -0.108 nan 8.250 nan 0.000 0.430 531 V N 3.310 123.281 119.914 0.094 0.000 2.588 531 V HA 0.378 4.516 4.120 0.030 0.000 0.304 531 V C -1.423 174.762 176.094 0.151 0.000 1.042 531 V CA -0.956 61.395 62.300 0.083 0.000 0.877 531 V CB 1.554 33.387 31.823 0.016 0.000 0.996 531 V HN 0.683 nan 8.190 nan 0.000 0.425 532 Y N 5.353 125.662 120.300 0.015 0.000 2.350 532 Y HA 0.786 5.353 4.550 0.029 0.000 0.338 532 Y C -1.230 174.675 175.900 0.010 0.000 0.961 532 Y CA -1.066 57.047 58.100 0.022 0.000 1.100 532 Y CB 1.787 40.259 38.460 0.019 0.000 1.179 532 Y HN 0.592 nan 8.280 nan 0.000 0.454 533 L N 5.934 126.775 121.223 -0.636 0.000 2.341 533 L HA 0.938 5.296 4.340 0.030 0.000 0.278 533 L C -1.223 175.278 176.870 -0.614 0.000 1.005 533 L CA -0.570 54.002 54.840 -0.446 0.000 0.818 533 L CB 1.318 43.248 42.059 -0.215 0.000 1.259 533 L HN 0.768 nan 8.230 nan 0.000 0.418 534 A N 4.021 126.654 122.820 -0.313 0.000 2.435 534 A HA 0.697 5.035 4.320 0.030 0.000 0.304 534 A C -2.152 175.442 177.584 0.017 0.000 1.064 534 A CA -0.520 51.426 52.037 -0.150 0.000 0.727 534 A CB 0.943 19.921 19.000 -0.037 0.000 1.284 534 A HN 0.782 nan 8.150 nan 0.000 0.415 535 W N 2.438 123.681 121.300 -0.096 0.000 2.632 535 W HA 0.620 5.298 4.660 0.030 0.000 0.328 535 W C -0.962 175.537 176.519 -0.033 0.000 1.044 535 W CA -0.445 56.862 57.345 -0.063 0.000 1.225 535 W CB 1.917 31.340 29.460 -0.062 0.000 1.396 535 W HN 0.906 nan 8.180 nan 0.000 0.499 536 V N 3.305 122.516 119.914 -1.172 0.000 2.925 536 V HA 0.674 4.812 4.120 0.030 0.000 0.311 536 V C -2.740 172.342 176.094 -1.685 0.000 1.104 536 V CA -3.206 58.426 62.300 -1.113 0.000 0.954 536 V CB 1.570 33.107 31.823 -0.477 0.000 1.022 536 V HN 0.489 nan 8.190 nan 0.000 0.427 537 P HA 0.273 nan 4.420 nan 0.000 0.264 537 P C 0.072 177.155 177.300 -0.362 0.000 1.193 537 P CA 0.726 63.444 63.100 -0.637 0.000 0.763 537 P CB 0.441 32.008 31.700 -0.221 0.000 0.810 538 A N 3.809 126.507 122.820 -0.204 0.000 2.386 538 A HA 0.150 4.488 4.320 0.030 0.000 0.246 538 A C 0.672 178.165 177.584 -0.152 0.000 1.089 538 A CA 0.002 51.889 52.037 -0.249 0.000 0.790 538 A CB -0.583 18.259 19.000 -0.264 0.000 1.042 538 A HN 0.805 nan 8.150 nan 0.000 0.497 539 H N -1.864 117.194 119.070 -0.020 0.000 3.010 539 H HA -0.151 4.423 4.556 0.030 0.000 0.272 539 H C 0.263 175.580 175.328 -0.018 0.000 1.151 539 H CA 1.659 57.701 56.048 -0.010 0.000 1.159 539 H CB -1.362 28.403 29.762 0.005 0.000 1.295 539 H HN 0.639 nan 8.280 nan 0.000 0.344 540 K N -0.383 120.027 120.400 0.017 0.000 2.419 540 K HA 0.489 4.827 4.320 0.030 0.000 0.246 540 K C 1.715 178.310 176.600 -0.009 0.000 1.037 540 K CA 0.349 56.638 56.287 0.004 0.000 0.982 540 K CB 0.408 32.888 32.500 -0.033 0.000 1.283 540 K HN 0.081 nan 8.250 nan 0.000 0.500 541 G N 0.307 109.101 108.800 -0.011 0.000 2.422 541 G HA2 -0.096 3.882 3.960 0.030 0.000 0.218 541 G HA3 -0.096 3.882 3.960 0.030 0.000 0.218 541 G C 0.024 174.909 174.900 -0.025 0.000 1.140 541 G CA 0.274 45.365 45.100 -0.014 0.000 0.775 541 G HN 0.514 nan 8.290 nan 0.000 0.545 542 I N 2.664 123.217 120.570 -0.029 0.000 3.549 542 I HA -0.044 4.144 4.170 0.030 0.000 0.333 542 I C 1.730 177.839 176.117 -0.013 0.000 1.232 542 I CA -0.003 61.286 61.300 -0.018 0.000 1.557 542 I CB -1.202 36.780 38.000 -0.031 0.000 1.338 542 I HN 0.101 nan 8.210 nan 0.000 0.456 543 G N 4.331 113.105 108.800 -0.043 0.000 2.902 543 G HA2 0.304 4.282 3.960 0.030 0.000 0.240 543 G HA3 0.304 4.282 3.960 0.030 0.000 0.240 543 G C 1.117 175.929 174.900 -0.148 0.000 1.244 543 G CA -0.018 45.011 45.100 -0.119 0.000 0.862 543 G HN 1.386 nan 8.290 nan 0.000 0.603 544 G N 0.759 109.395 108.800 -0.273 0.000 4.655 544 G HA2 -0.401 3.577 3.960 0.030 0.000 0.220 544 G HA3 -0.401 3.577 3.960 0.030 0.000 0.220 544 G C 1.423 176.366 174.900 0.071 0.000 1.403 544 G CA 1.031 46.045 45.100 -0.143 0.000 0.931 544 G HN 0.933 nan 8.290 nan 0.000 0.654 545 N N 2.226 120.976 118.700 0.084 0.000 2.571 545 N HA 0.166 4.924 4.740 0.030 0.000 0.189 545 N C 1.927 177.426 175.510 -0.018 0.000 1.154 545 N CA 1.791 54.846 53.050 0.008 0.000 0.907 545 N CB -0.052 38.405 38.487 -0.049 0.000 0.977 545 N HN 0.880 nan 8.380 nan 0.000 0.449 546 E N -1.643 118.540 120.200 -0.028 0.000 2.256 546 E HA 0.020 4.388 4.350 0.030 0.000 0.198 546 E C 1.230 177.809 176.600 -0.036 0.000 0.908 546 E CA 0.045 56.426 56.400 -0.031 0.000 0.915 546 E CB -0.116 29.561 29.700 -0.040 0.000 0.890 546 E HN 0.010 nan 8.360 nan 0.000 0.484 547 Q N 1.259 121.024 119.800 -0.059 0.000 1.990 547 Q HA -0.026 4.332 4.340 0.030 0.000 0.195 547 Q C 2.715 178.696 176.000 -0.030 0.000 0.977 547 Q CA 2.098 57.867 55.803 -0.056 0.000 0.828 547 Q CB -0.657 28.027 28.738 -0.090 0.000 0.896 547 Q HN 0.389 nan 8.270 nan 0.000 0.447 548 V N -0.088 119.821 119.914 -0.009 0.000 2.490 548 V HA -0.190 3.948 4.120 0.030 0.000 0.250 548 V C 1.947 178.051 176.094 0.017 0.000 1.061 548 V CA 2.181 64.490 62.300 0.015 0.000 1.064 548 V CB -0.617 31.250 31.823 0.075 0.000 0.670 548 V HN 0.190 nan 8.190 nan 0.000 0.461 549 D N 0.727 121.137 120.400 0.015 0.000 2.144 549 D HA -0.155 4.503 4.640 0.030 0.000 0.200 549 D C 2.190 178.495 176.300 0.009 0.000 0.978 549 D CA 1.467 55.470 54.000 0.006 0.000 0.833 549 D CB 0.109 40.901 40.800 -0.012 0.000 0.961 549 D HN 0.519 nan 8.370 nan 0.000 0.470 550 K N 0.046 120.447 120.400 0.002 0.000 2.062 550 K HA 0.017 4.355 4.320 0.030 0.000 0.205 550 K C 2.319 178.919 176.600 0.001 0.000 1.051 550 K CA 0.340 56.629 56.287 0.003 0.000 0.941 550 K CB 0.034 32.529 32.500 -0.008 0.000 0.719 550 K HN 0.141 nan 8.250 nan 0.000 0.440 551 L N 0.909 122.127 121.223 -0.008 0.000 2.187 551 L HA -0.120 4.237 4.340 0.030 0.000 0.213 551 L C 1.785 178.654 176.870 -0.003 0.000 1.100 551 L CA 0.958 55.790 54.840 -0.012 0.000 0.765 551 L CB -0.339 41.704 42.059 -0.026 0.000 0.904 551 L HN 0.128 nan 8.230 nan 0.000 0.437 552 V N -5.093 114.826 119.914 0.007 0.000 3.177 552 V HA 0.279 4.417 4.120 0.030 0.000 0.342 552 V C 0.310 176.419 176.094 0.026 0.000 1.379 552 V CA -0.345 61.964 62.300 0.015 0.000 1.191 552 V CB 0.184 32.019 31.823 0.020 0.000 1.167 552 V HN 0.157 nan 8.190 nan 0.000 0.471 553 S N 1.159 116.876 115.700 0.028 0.000 2.605 553 S HA 0.952 5.440 4.470 0.030 0.000 0.308 553 S C -0.133 174.482 174.600 0.026 0.000 1.113 553 S CA 0.201 58.424 58.200 0.039 0.000 1.049 553 S CB 1.656 64.894 63.200 0.064 0.000 1.001 553 S HN 1.179 nan 8.310 nan 0.000 0.480 554 A N 0.000 122.833 122.820 0.022 0.000 2.254 554 A HA 0.000 4.338 4.320 0.030 0.000 0.244 554 A CA 0.000 52.045 52.037 0.014 0.000 0.836 554 A CB 0.000 19.005 19.000 0.009 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486