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 2jle_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC 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 GIGGN 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 0.000 177.367 177.300 0.112 0.000 1.155 1 P CA 0.000 63.155 63.100 0.091 0.000 0.800 1 P CB 0.000 31.755 31.700 0.091 0.000 0.726 2 I N -0.084 120.559 120.570 0.121 0.000 2.552 2 I HA 0.102 4.272 4.170 -0.000 0.000 0.253 2 I C -0.281 175.927 176.117 0.152 0.000 1.386 2 I CA -0.249 61.133 61.300 0.137 0.000 1.057 2 I CB 1.145 39.209 38.000 0.106 0.000 1.451 2 I HN 0.422 nan 8.210 nan 0.000 0.483 3 S N 5.802 121.619 115.700 0.195 0.000 2.930 3 S HA -0.042 4.428 4.470 -0.000 0.000 0.351 3 S C -1.206 173.538 174.600 0.240 0.000 1.210 3 S CA 0.024 58.376 58.200 0.254 0.000 0.993 3 S CB 0.654 64.013 63.200 0.266 0.000 0.682 3 S HN 0.474 nan 8.310 nan 0.000 0.484 4 P HA 0.123 nan 4.420 nan 0.000 0.236 4 P C 0.830 178.341 177.300 0.352 0.000 1.177 4 P CA -0.120 63.111 63.100 0.219 0.000 0.773 4 P CB -0.159 31.563 31.700 0.037 0.000 0.878 5 I N 0.871 121.738 120.570 0.494 0.000 3.110 5 I HA -0.199 3.971 4.170 -0.000 0.000 0.305 5 I C 1.080 177.315 176.117 0.197 0.000 1.232 5 I CA 0.545 62.042 61.300 0.328 0.000 1.431 5 I CB 0.273 38.314 38.000 0.067 0.000 1.320 5 I HN -0.078 nan 8.210 nan 0.000 0.583 6 E N 2.442 122.723 120.200 0.135 0.000 2.470 6 E HA 0.058 4.408 4.350 -0.000 0.000 0.258 6 E C -0.035 176.620 176.600 0.091 0.000 1.295 6 E CA 0.693 57.155 56.400 0.103 0.000 1.032 6 E CB 0.291 30.034 29.700 0.071 0.000 0.980 6 E HN 0.702 nan 8.360 nan 0.000 0.500 7 T N -2.577 112.028 114.554 0.085 0.000 2.944 7 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 7 T C -0.418 174.326 174.700 0.075 0.000 1.010 7 T CA -0.997 61.157 62.100 0.089 0.000 1.025 7 T CB 1.083 70.010 68.868 0.097 0.000 1.079 7 T HN 0.117 nan 8.240 nan 0.000 0.516 8 V N 3.860 123.821 119.914 0.079 0.000 2.427 8 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 8 V C -2.076 174.066 176.094 0.081 0.000 1.034 8 V CA -2.191 60.152 62.300 0.070 0.000 0.893 8 V CB 1.595 33.459 31.823 0.068 0.000 0.982 8 V HN 0.831 nan 8.190 nan 0.000 0.452 9 P HA 0.118 nan 4.420 nan 0.000 0.267 9 P C -0.531 176.776 177.300 0.013 0.000 1.328 9 P CA 0.237 63.364 63.100 0.045 0.000 0.990 9 P CB 0.274 31.994 31.700 0.033 0.000 1.168 10 V N 4.879 124.772 119.914 -0.034 0.000 2.539 10 V HA 0.437 4.557 4.120 -0.000 0.000 0.292 10 V C 0.675 176.576 176.094 -0.321 0.000 1.045 10 V CA -0.236 61.946 62.300 -0.196 0.000 0.945 10 V CB 1.512 33.144 31.823 -0.318 0.000 0.993 10 V HN 0.471 nan 8.190 nan 0.000 0.464 11 K N 3.615 123.826 120.400 -0.316 0.000 2.439 11 K HA 0.771 5.091 4.320 -0.000 0.000 0.260 11 K C -1.655 174.836 176.600 -0.183 0.000 1.032 11 K CA -0.942 55.228 56.287 -0.194 0.000 0.882 11 K CB 1.931 34.373 32.500 -0.098 0.000 1.420 11 K HN 0.442 nan 8.250 nan 0.000 0.455 12 L N 1.758 122.927 121.223 -0.090 0.000 2.379 12 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 12 L C -0.083 176.752 176.870 -0.058 0.000 1.084 12 L CA -0.651 54.155 54.840 -0.057 0.000 0.802 12 L CB 1.300 43.303 42.059 -0.093 0.000 1.175 12 L HN 0.602 nan 8.230 nan 0.000 0.448 13 K N 3.734 124.109 120.400 -0.042 0.000 2.453 13 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 13 K C -1.613 174.975 176.600 -0.020 0.000 1.045 13 K CA -0.961 55.301 56.287 -0.041 0.000 1.059 13 K CB 0.285 32.773 32.500 -0.021 0.000 0.901 13 K HN 0.296 nan 8.250 nan 0.000 0.475 14 P HA -0.315 nan 4.420 nan 0.000 0.236 14 P C 0.888 178.193 177.300 0.008 0.000 0.763 14 P CA 2.044 65.138 63.100 -0.009 0.000 1.069 14 P CB -0.134 31.558 31.700 -0.013 0.000 0.743 15 G N -2.087 106.720 108.800 0.011 0.000 3.135 15 G HA2 0.093 4.053 3.960 -0.000 0.000 0.208 15 G HA3 0.093 4.053 3.960 -0.000 0.000 0.208 15 G C 0.506 175.426 174.900 0.032 0.000 1.212 15 G CA 0.356 45.469 45.100 0.021 0.000 0.928 15 G HN 0.236 nan 8.290 nan 0.000 0.500 16 M N -1.132 118.488 119.600 0.033 0.000 2.655 16 M HA 0.661 5.141 4.480 -0.000 0.000 0.271 16 M C -0.735 175.608 176.300 0.071 0.000 1.013 16 M CA -0.838 54.490 55.300 0.048 0.000 0.994 16 M CB 1.799 34.421 32.600 0.038 0.000 1.585 16 M HN 0.020 nan 8.290 nan 0.000 0.569 17 D N -1.337 119.116 120.400 0.088 0.000 2.884 17 D HA 0.334 4.974 4.640 -0.000 0.000 0.255 17 D C -0.736 175.672 176.300 0.180 0.000 1.142 17 D CA -0.131 53.966 54.000 0.160 0.000 0.726 17 D CB 0.815 41.750 40.800 0.225 0.000 1.436 17 D HN 0.798 nan 8.370 nan 0.000 0.441 18 G N 1.596 110.521 108.800 0.208 0.000 2.460 18 G HA2 0.308 4.268 3.960 -0.000 0.000 0.230 18 G HA3 0.308 4.268 3.960 -0.000 0.000 0.230 18 G C -2.138 172.952 174.900 0.318 0.000 1.248 18 G CA -0.500 44.631 45.100 0.052 0.000 0.863 18 G HN 0.452 nan 8.290 nan 0.000 0.549 19 P HA 0.321 nan 4.420 nan 0.000 0.277 19 P C -0.803 176.668 177.300 0.285 0.000 1.240 19 P CA -0.466 62.773 63.100 0.232 0.000 0.798 19 P CB 1.193 33.007 31.700 0.189 0.000 0.979 20 K N 1.206 121.709 120.400 0.171 0.000 2.842 20 K HA 0.365 4.684 4.320 -0.000 0.000 0.176 20 K C -0.918 175.701 176.600 0.032 0.000 1.080 20 K CA -0.402 55.944 56.287 0.100 0.000 0.954 20 K CB 0.845 33.374 32.500 0.048 0.000 1.203 20 K HN 0.145 nan 8.250 nan 0.000 0.611 21 V N 2.410 122.342 119.914 0.030 0.000 2.481 21 V HA 0.232 4.351 4.120 -0.000 0.000 0.286 21 V C -0.033 176.009 176.094 -0.087 0.000 1.042 21 V CA -0.707 61.567 62.300 -0.043 0.000 0.928 21 V CB 1.396 33.195 31.823 -0.040 0.000 0.986 21 V HN 0.478 nan 8.190 nan 0.000 0.462 22 K N 4.591 124.886 120.400 -0.175 0.000 2.249 22 K HA 0.320 4.639 4.320 -0.000 0.000 0.280 22 K C -0.179 176.273 176.600 -0.247 0.000 1.033 22 K CA -0.424 55.754 56.287 -0.181 0.000 0.946 22 K CB 0.849 33.250 32.500 -0.165 0.000 1.005 22 K HN 0.425 nan 8.250 nan 0.000 0.469 23 Q N 3.988 123.732 119.800 -0.094 0.000 2.348 23 Q HA 0.070 4.410 4.340 -0.000 0.000 0.251 23 Q C -0.992 175.067 176.000 0.099 0.000 1.113 23 Q CA 0.014 55.830 55.803 0.022 0.000 0.902 23 Q CB 0.035 28.818 28.738 0.076 0.000 1.333 23 Q HN 0.518 nan 8.270 nan 0.000 0.457 24 W N 4.691 125.992 121.300 0.002 0.000 2.148 24 W HA 0.234 4.894 4.660 -0.000 0.000 0.347 24 W C -1.800 174.724 176.519 0.009 0.000 1.288 24 W CA -1.935 55.407 57.345 -0.005 0.000 1.252 24 W CB -1.099 28.343 29.460 -0.029 0.000 1.156 24 W HN 0.399 nan 8.180 nan 0.000 0.580 25 P HA 0.275 nan 4.420 nan 0.000 0.274 25 P C -0.823 176.550 177.300 0.122 0.000 1.231 25 P CA -0.200 62.986 63.100 0.143 0.000 0.790 25 P CB 1.077 32.835 31.700 0.098 0.000 0.951 26 L N 0.697 121.981 121.223 0.102 0.000 2.334 26 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 26 L C 1.065 177.971 176.870 0.061 0.000 1.013 26 L CA -0.791 54.104 54.840 0.092 0.000 0.816 26 L CB 1.399 43.516 42.059 0.096 0.000 1.278 26 L HN 0.288 nan 8.230 nan 0.000 0.431 27 T N 0.843 115.434 114.554 0.062 0.000 2.946 27 T HA -0.067 4.283 4.350 -0.000 0.000 0.312 27 T C 1.235 175.952 174.700 0.028 0.000 1.066 27 T CA 0.291 62.422 62.100 0.052 0.000 1.138 27 T CB 0.516 69.427 68.868 0.073 0.000 1.014 27 T HN 0.661 nan 8.240 nan 0.000 0.544 28 E N 1.598 121.818 120.200 0.034 0.000 2.097 28 E HA -0.224 4.125 4.350 -0.000 0.000 0.196 28 E C 2.063 178.673 176.600 0.015 0.000 1.000 28 E CA 1.685 58.100 56.400 0.024 0.000 0.804 28 E CB 0.043 29.763 29.700 0.033 0.000 0.740 28 E HN 0.794 nan 8.360 nan 0.000 0.454 29 E N 0.871 121.098 120.200 0.044 0.000 2.033 29 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 29 E C 1.865 178.398 176.600 -0.111 0.000 1.011 29 E CA 2.016 58.464 56.400 0.080 0.000 0.815 29 E CB 0.021 29.843 29.700 0.205 0.000 0.755 29 E HN 0.189 nan 8.360 nan 0.000 0.451 30 K N 0.251 120.518 120.400 -0.221 0.000 2.148 30 K HA -0.091 4.228 4.320 -0.000 0.000 0.204 30 K C 2.324 178.720 176.600 -0.340 0.000 1.050 30 K CA 1.290 57.264 56.287 -0.522 0.000 0.942 30 K CB -0.296 31.996 32.500 -0.348 0.000 0.724 30 K HN 0.275 nan 8.250 nan 0.000 0.446 31 I N 2.006 122.485 120.570 -0.152 0.000 2.179 31 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 31 I C 2.785 178.839 176.117 -0.104 0.000 1.088 31 I CA 1.334 62.582 61.300 -0.085 0.000 1.357 31 I CB -0.435 37.551 38.000 -0.024 0.000 1.051 31 I HN 0.244 nan 8.210 nan 0.000 0.409 32 K N 1.286 121.629 120.400 -0.094 0.000 2.032 32 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 32 K C 2.205 178.740 176.600 -0.107 0.000 1.048 32 K CA 1.833 58.084 56.287 -0.061 0.000 0.927 32 K CB -0.120 32.376 32.500 -0.007 0.000 0.712 32 K HN 0.308 nan 8.250 nan 0.000 0.441 33 A N 1.623 124.291 122.820 -0.253 0.000 1.865 33 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 33 A C 2.242 179.654 177.584 -0.286 0.000 1.191 33 A CA 1.434 53.242 52.037 -0.381 0.000 0.623 33 A CB -0.784 17.560 19.000 -1.093 0.000 0.826 33 A HN 0.328 nan 8.150 nan 0.000 0.444 34 L N -0.228 120.822 121.223 -0.288 0.000 2.051 34 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 34 L C 2.522 179.352 176.870 -0.066 0.000 1.076 34 L CA 1.512 56.262 54.840 -0.150 0.000 0.758 34 L CB -0.627 41.388 42.059 -0.073 0.000 0.890 34 L HN 0.299 nan 8.230 nan 0.000 0.433 35 V N -0.534 119.352 119.914 -0.046 0.000 2.515 35 V HA -0.269 3.850 4.120 -0.000 0.000 0.250 35 V C 2.365 178.462 176.094 0.004 0.000 1.058 35 V CA 1.893 64.199 62.300 0.010 0.000 1.064 35 V CB -0.471 31.360 31.823 0.013 0.000 0.675 35 V HN 0.505 nan 8.190 nan 0.000 0.461 36 E N 0.349 120.536 120.200 -0.021 0.000 2.033 36 E HA -0.145 4.205 4.350 -0.000 0.000 0.189 36 E C 2.257 178.851 176.600 -0.009 0.000 0.979 36 E CA 1.173 57.572 56.400 -0.002 0.000 0.802 36 E CB -0.133 29.575 29.700 0.012 0.000 0.763 36 E HN 0.539 nan 8.360 nan 0.000 0.449 37 I N 1.067 121.618 120.570 -0.033 0.000 2.091 37 I HA -0.457 3.713 4.170 -0.000 0.000 0.240 37 I C 2.645 178.724 176.117 -0.064 0.000 1.046 37 I CA 1.460 62.738 61.300 -0.036 0.000 1.306 37 I CB -0.506 37.460 38.000 -0.058 0.000 1.018 37 I HN 0.381 nan 8.210 nan 0.000 0.404 38 C N 0.073 119.313 119.300 -0.101 0.000 2.422 38 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 38 C C 2.976 177.895 174.990 -0.119 0.000 1.305 38 C CA 1.415 60.290 59.018 -0.237 0.000 1.757 38 C CB -1.339 26.164 27.740 -0.395 0.000 1.962 38 C HN 0.559 nan 8.230 nan 0.000 0.499 39 T N 0.549 115.100 114.554 -0.005 0.000 2.777 39 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 39 T C 1.705 176.414 174.700 0.015 0.000 1.040 39 T CA 1.812 63.936 62.100 0.041 0.000 1.141 39 T CB -0.221 68.676 68.868 0.048 0.000 0.868 39 T HN 0.647 nan 8.240 nan 0.000 0.444 40 E N 1.267 121.468 120.200 0.002 0.000 2.017 40 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 40 E C 2.217 178.812 176.600 -0.009 0.000 0.997 40 E CA 1.218 57.622 56.400 0.007 0.000 0.804 40 E CB -0.389 29.322 29.700 0.019 0.000 0.757 40 E HN 0.361 nan 8.360 nan 0.000 0.448 41 M N 0.278 119.856 119.600 -0.038 0.000 2.147 41 M HA -0.332 4.148 4.480 -0.000 0.000 0.253 41 M C 2.431 178.678 176.300 -0.088 0.000 1.075 41 M CA 2.480 57.728 55.300 -0.086 0.000 1.085 41 M CB -0.502 31.996 32.600 -0.170 0.000 1.305 41 M HN 0.290 nan 8.290 nan 0.000 0.409 42 E N 0.863 121.023 120.200 -0.065 0.000 2.077 42 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 42 E C 1.858 178.466 176.600 0.013 0.000 0.989 42 E CA 1.821 58.224 56.400 0.006 0.000 0.800 42 E CB -0.250 29.525 29.700 0.125 0.000 0.746 42 E HN 0.547 nan 8.360 nan 0.000 0.452 43 K N 0.242 120.650 120.400 0.013 0.000 2.283 43 K HA -0.142 4.177 4.320 -0.000 0.000 0.202 43 K C 1.235 177.843 176.600 0.013 0.000 1.048 43 K CA 1.427 57.723 56.287 0.016 0.000 0.948 43 K CB 0.079 32.590 32.500 0.018 0.000 0.742 43 K HN 0.148 nan 8.250 nan 0.000 0.458 44 E N -0.159 120.044 120.200 0.006 0.000 2.474 44 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 44 E C 0.763 177.366 176.600 0.006 0.000 1.039 44 E CA 0.573 56.980 56.400 0.012 0.000 0.881 44 E CB 0.769 30.481 29.700 0.019 0.000 0.970 44 E HN 0.640 nan 8.360 nan 0.000 0.486 45 G N 2.372 111.170 108.800 -0.003 0.000 2.179 45 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 45 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 45 G C 1.130 176.016 174.900 -0.023 0.000 0.977 45 G CA 0.622 45.722 45.100 -0.000 0.000 0.641 45 G HN 0.116 nan 8.290 nan 0.000 0.533 46 K N 0.128 120.483 120.400 -0.076 0.000 2.211 46 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 46 K C 1.660 178.142 176.600 -0.196 0.000 1.050 46 K CA 1.675 57.857 56.287 -0.174 0.000 0.945 46 K CB -0.163 32.131 32.500 -0.343 0.000 0.732 46 K HN 0.947 nan 8.250 nan 0.000 0.451 47 I N -4.154 116.317 120.570 -0.166 0.000 3.279 47 I HA 0.472 4.642 4.170 -0.000 0.000 0.315 47 I C -1.163 174.971 176.117 0.028 0.000 1.187 47 I CA -0.996 60.215 61.300 -0.149 0.000 0.953 47 I CB 2.544 40.350 38.000 -0.325 0.000 1.279 47 I HN -0.322 nan 8.210 nan 0.000 0.465 48 S N 0.936 116.711 115.700 0.125 0.000 2.543 48 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 48 S C -0.929 173.690 174.600 0.032 0.000 1.148 48 S CA -0.968 57.291 58.200 0.098 0.000 0.914 48 S CB 1.998 65.215 63.200 0.027 0.000 1.096 48 S HN 0.532 nan 8.310 nan 0.000 0.471 49 K N 2.035 122.356 120.400 -0.132 0.000 2.494 49 K HA 0.248 4.568 4.320 -0.000 0.000 0.273 49 K C 0.079 176.530 176.600 -0.249 0.000 0.970 49 K CA 0.382 56.441 56.287 -0.380 0.000 0.963 49 K CB 0.076 32.386 32.500 -0.316 0.000 0.913 49 K HN 0.680 nan 8.250 nan 0.000 0.502 50 I N -2.976 117.425 120.570 -0.281 0.000 3.074 50 I HA 0.462 4.632 4.170 -0.000 0.000 0.310 50 I C 0.252 176.275 176.117 -0.156 0.000 1.153 50 I CA -1.278 59.914 61.300 -0.181 0.000 0.993 50 I CB 1.782 39.693 38.000 -0.149 0.000 1.237 50 I HN 0.555 nan 8.210 nan 0.000 0.443 51 G N 1.951 110.681 108.800 -0.116 0.000 2.690 51 G HA2 0.337 4.297 3.960 -0.000 0.000 0.239 51 G HA3 0.337 4.297 3.960 -0.000 0.000 0.239 51 G C -1.607 173.229 174.900 -0.108 0.000 1.233 51 G CA -0.778 44.262 45.100 -0.102 0.000 0.847 51 G HN 0.692 nan 8.290 nan 0.000 0.588 52 P HA 0.046 nan 4.420 nan 0.000 0.240 52 P C 1.105 178.346 177.300 -0.099 0.000 1.190 52 P CA 0.391 63.433 63.100 -0.096 0.000 0.781 52 P CB 0.478 32.129 31.700 -0.082 0.000 0.931 53 E N 1.045 121.188 120.200 -0.095 0.000 2.021 53 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 53 E C 1.075 177.596 176.600 -0.132 0.000 1.015 53 E CA 0.849 57.190 56.400 -0.098 0.000 0.824 53 E CB -1.516 28.135 29.700 -0.081 0.000 0.762 53 E HN 0.278 nan 8.360 nan 0.000 0.454 54 N N 2.568 121.191 118.700 -0.128 0.000 2.374 54 N HA -0.064 4.676 4.740 -0.000 0.000 0.269 54 N C -1.746 173.618 175.510 -0.243 0.000 1.310 54 N CA -0.622 52.334 53.050 -0.158 0.000 0.877 54 N CB 1.069 39.511 38.487 -0.074 0.000 1.096 54 N HN -0.123 nan 8.380 nan 0.000 0.484 55 P HA -0.016 nan 4.420 nan 0.000 0.224 55 P C -0.116 176.920 177.300 -0.440 0.000 1.157 55 P CA 0.744 63.538 63.100 -0.510 0.000 0.799 55 P CB 0.042 31.353 31.700 -0.649 0.000 0.809 56 Y N 0.978 121.246 120.300 -0.055 0.000 2.459 56 Y HA 0.308 4.858 4.550 -0.000 0.000 0.349 56 Y C 1.084 176.983 175.900 -0.002 0.000 1.266 56 Y CA 0.100 58.188 58.100 -0.020 0.000 1.483 56 Y CB -0.360 38.070 38.460 -0.050 0.000 1.362 56 Y HN -0.058 nan 8.280 nan 0.000 0.628 57 N N -1.125 117.700 118.700 0.209 0.000 4.251 57 N HA 0.237 4.976 4.740 -0.000 0.000 0.189 57 N C -2.118 173.486 175.510 0.157 0.000 1.037 57 N CA -0.412 52.727 53.050 0.148 0.000 1.139 57 N CB 0.892 39.419 38.487 0.066 0.000 1.614 57 N HN 0.593 nan 8.380 nan 0.000 0.802 58 T N 3.110 117.778 114.554 0.189 0.000 2.812 58 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 58 T C -2.790 171.978 174.700 0.113 0.000 0.990 58 T CA -1.207 60.977 62.100 0.141 0.000 0.960 58 T CB 1.924 70.910 68.868 0.197 0.000 0.948 58 T HN 0.283 nan 8.240 nan 0.000 0.438 59 P HA 0.165 nan 4.420 nan 0.000 0.267 59 P C -0.343 177.035 177.300 0.130 0.000 1.200 59 P CA -0.296 62.883 63.100 0.131 0.000 0.772 59 P CB 0.446 32.243 31.700 0.161 0.000 0.855 60 V N 0.102 120.136 119.914 0.200 0.000 2.769 60 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 60 V C -0.425 175.835 176.094 0.277 0.000 1.058 60 V CA -0.662 61.740 62.300 0.170 0.000 0.952 60 V CB 1.633 33.578 31.823 0.202 0.000 1.019 60 V HN 0.448 nan 8.190 nan 0.000 0.445 61 F N 0.899 120.851 119.950 0.003 0.000 2.726 61 F HA 0.931 5.458 4.527 -0.000 0.000 0.324 61 F C -0.576 175.195 175.800 -0.048 0.000 1.140 61 F CA -1.041 56.950 58.000 -0.014 0.000 0.964 61 F CB 1.857 40.850 39.000 -0.011 0.000 1.399 61 F HN 0.967 nan 8.300 nan 0.000 0.491 62 A N 3.069 125.384 122.820 -0.842 0.000 2.456 62 A HA 0.702 5.022 4.320 -0.000 0.000 0.288 62 A C -2.030 175.132 177.584 -0.704 0.000 1.042 62 A CA -0.284 51.387 52.037 -0.611 0.000 0.738 62 A CB 0.919 19.566 19.000 -0.588 0.000 1.266 62 A HN 0.638 nan 8.150 nan 0.000 0.407 63 I N 1.932 122.317 120.570 -0.309 0.000 2.603 63 I HA 0.446 4.616 4.170 -0.000 0.000 0.300 63 I C 0.903 177.118 176.117 0.164 0.000 1.017 63 I CA -0.410 60.821 61.300 -0.115 0.000 1.098 63 I CB 2.033 39.965 38.000 -0.112 0.000 1.279 63 I HN 0.878 nan 8.210 nan 0.000 0.437 64 K N 3.379 123.863 120.400 0.140 0.000 2.035 64 K HA 0.064 4.384 4.320 -0.000 0.000 0.213 64 K C 0.494 177.057 176.600 -0.063 0.000 1.027 64 K CA 1.510 57.774 56.287 -0.039 0.000 0.950 64 K CB 0.186 32.453 32.500 -0.388 0.000 0.790 64 K HN 0.625 nan 8.250 nan 0.000 0.448 65 K N -1.379 118.975 120.400 -0.077 0.000 2.603 65 K HA 0.258 4.578 4.320 -0.000 0.000 0.195 65 K C 0.400 176.948 176.600 -0.087 0.000 1.213 65 K CA -0.294 55.943 56.287 -0.084 0.000 1.084 65 K CB 1.159 33.644 32.500 -0.025 0.000 0.981 65 K HN -0.035 nan 8.250 nan 0.000 0.577 66 K N -0.129 120.216 120.400 -0.092 0.000 2.706 66 K HA 0.132 4.452 4.320 -0.000 0.000 0.298 66 K C -1.072 175.477 176.600 -0.084 0.000 1.742 66 K CA -0.290 55.951 56.287 -0.077 0.000 1.045 66 K CB 0.348 32.817 32.500 -0.051 0.000 3.091 66 K HN 0.057 nan 8.250 nan 0.000 0.917 67 D N 1.419 121.780 120.400 -0.065 0.000 2.517 67 D HA 0.212 4.851 4.640 -0.000 0.000 0.220 67 D C -0.525 175.734 176.300 -0.067 0.000 1.158 67 D CA 0.402 54.365 54.000 -0.062 0.000 0.992 67 D CB 0.956 41.729 40.800 -0.045 0.000 1.058 67 D HN 0.311 nan 8.370 nan 0.000 0.516 68 S N 0.067 115.710 115.700 -0.094 0.000 4.471 68 S HA -0.053 4.417 4.470 -0.000 0.000 0.191 68 S C 0.965 175.483 174.600 -0.138 0.000 1.128 68 S CA 0.789 58.928 58.200 -0.101 0.000 1.153 68 S CB 0.010 63.146 63.200 -0.106 0.000 1.583 68 S HN 0.601 nan 8.310 nan 0.000 0.590 69 T N 0.849 115.269 114.554 -0.223 0.000 7.714 69 T HA -0.280 4.070 4.350 -0.000 0.000 0.312 69 T C -0.255 174.269 174.700 -0.294 0.000 1.937 69 T CA 2.199 64.126 62.100 -0.289 0.000 2.886 69 T CB -1.738 67.014 68.868 -0.194 0.000 2.426 69 T HN 0.495 nan 8.240 nan 0.000 1.226 70 K N 0.550 120.817 120.400 -0.221 0.000 2.471 70 K HA 0.560 4.879 4.320 -0.000 0.000 0.252 70 K C -0.746 175.858 176.600 0.008 0.000 0.938 70 K CA -0.865 55.378 56.287 -0.073 0.000 0.796 70 K CB 0.997 33.500 32.500 0.005 0.000 1.161 70 K HN 0.322 nan 8.250 nan 0.000 0.425 71 W N 2.220 123.492 121.300 -0.046 0.000 2.703 71 W HA 0.634 5.294 4.660 -0.001 0.000 0.359 71 W C -0.639 175.846 176.519 -0.057 0.000 1.168 71 W CA -1.311 55.995 57.345 -0.066 0.000 1.177 71 W CB -0.245 29.159 29.460 -0.094 0.000 1.434 71 W HN 0.478 nan 8.180 nan 0.000 0.618 72 R N 0.214 120.823 120.500 0.181 0.000 2.795 72 R HA 0.516 4.856 4.340 -0.000 0.000 0.275 72 R C -1.003 175.281 176.300 -0.027 0.000 0.981 72 R CA -1.219 54.914 56.100 0.055 0.000 0.917 72 R CB 1.452 31.779 30.300 0.044 0.000 1.202 72 R HN 0.424 nan 8.270 nan 0.000 0.469 73 K N 1.926 122.304 120.400 -0.037 0.000 2.349 73 K HA 0.241 4.561 4.320 -0.000 0.000 0.288 73 K C -0.847 175.732 176.600 -0.035 0.000 1.058 73 K CA -0.247 55.999 56.287 -0.067 0.000 0.953 73 K CB 0.510 32.967 32.500 -0.072 0.000 0.997 73 K HN 0.620 nan 8.250 nan 0.000 0.477 74 L N 5.777 126.980 121.223 -0.033 0.000 2.287 74 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 74 L C -1.103 175.761 176.870 -0.009 0.000 1.022 74 L CA -0.948 53.901 54.840 0.015 0.000 0.814 74 L CB 1.663 43.771 42.059 0.082 0.000 1.217 74 L HN 0.404 nan 8.230 nan 0.000 0.420 75 V N 3.332 123.185 119.914 -0.101 0.000 2.398 75 V HA 0.211 4.331 4.120 -0.000 0.000 0.286 75 V C -0.366 175.554 176.094 -0.289 0.000 1.026 75 V CA -0.665 61.455 62.300 -0.300 0.000 0.868 75 V CB 1.775 33.202 31.823 -0.660 0.000 0.982 75 V HN 0.583 nan 8.190 nan 0.000 0.443 76 D N 3.517 123.799 120.400 -0.197 0.000 2.453 76 D HA 0.235 4.875 4.640 -0.000 0.000 0.223 76 D C 0.417 176.666 176.300 -0.085 0.000 1.183 76 D CA -0.123 53.843 54.000 -0.056 0.000 0.933 76 D CB 0.330 41.168 40.800 0.063 0.000 1.038 76 D HN 0.367 nan 8.370 nan 0.000 0.513 77 F N 2.219 122.249 119.950 0.134 0.000 2.811 77 F HA 0.128 4.654 4.527 -0.000 0.000 0.301 77 F C 2.162 178.060 175.800 0.163 0.000 1.151 77 F CA -0.044 58.052 58.000 0.160 0.000 1.412 77 F CB -0.064 39.057 39.000 0.202 0.000 1.113 77 F HN 0.285 nan 8.300 nan 0.000 0.579 78 R N 0.320 120.980 120.500 0.266 0.000 2.162 78 R HA -0.299 4.040 4.340 -0.000 0.000 0.245 78 R C 2.017 178.427 176.300 0.184 0.000 1.129 78 R CA 2.377 58.592 56.100 0.192 0.000 0.940 78 R CB -0.649 29.735 30.300 0.140 0.000 0.875 78 R HN 0.266 nan 8.270 nan 0.000 0.437 79 E N 0.590 120.896 120.200 0.177 0.000 2.001 79 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 79 E C 1.898 178.618 176.600 0.200 0.000 0.994 79 E CA 0.855 57.350 56.400 0.157 0.000 0.815 79 E CB -0.411 29.364 29.700 0.125 0.000 0.770 79 E HN 0.129 nan 8.360 nan 0.000 0.453 80 L N 1.358 122.737 121.223 0.260 0.000 2.171 80 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 80 L C 1.467 178.529 176.870 0.320 0.000 1.084 80 L CA 1.938 56.950 54.840 0.286 0.000 0.771 80 L CB -0.702 41.569 42.059 0.355 0.000 0.890 80 L HN 0.200 nan 8.230 nan 0.000 0.437 81 N N 0.080 118.965 118.700 0.308 0.000 2.171 81 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 81 N C 1.463 177.066 175.510 0.156 0.000 1.021 81 N CA 1.443 54.636 53.050 0.238 0.000 0.854 81 N CB -0.230 38.378 38.487 0.202 0.000 0.994 81 N HN 0.544 nan 8.380 nan 0.000 0.426 82 K N 0.755 121.236 120.400 0.137 0.000 2.585 82 K HA -0.008 4.312 4.320 -0.000 0.000 0.194 82 K C 0.955 177.608 176.600 0.088 0.000 1.037 82 K CA 0.739 57.084 56.287 0.096 0.000 0.964 82 K CB 0.101 32.651 32.500 0.084 0.000 0.787 82 K HN 0.250 nan 8.250 nan 0.000 0.488 83 R N -0.035 120.535 120.500 0.117 0.000 2.469 83 R HA 0.104 4.444 4.340 -0.000 0.000 0.250 83 R C 0.034 176.392 176.300 0.097 0.000 0.909 83 R CA -0.103 56.053 56.100 0.092 0.000 1.050 83 R CB 0.647 31.000 30.300 0.088 0.000 1.256 83 R HN -0.079 nan 8.270 nan 0.000 0.550 84 T N 3.166 117.820 114.554 0.167 0.000 2.884 84 T HA 0.046 4.396 4.350 -0.000 0.000 0.298 84 T C 0.288 174.982 174.700 -0.010 0.000 0.998 84 T CA -0.342 61.868 62.100 0.183 0.000 1.124 84 T CB 1.057 70.172 68.868 0.412 0.000 0.931 84 T HN 0.215 nan 8.240 nan 0.000 0.531 85 Q N 2.143 121.847 119.800 -0.161 0.000 2.624 85 Q HA 0.111 4.451 4.340 -0.000 0.000 0.256 85 Q C -0.633 175.085 176.000 -0.471 0.000 1.119 85 Q CA -0.355 55.263 55.803 -0.309 0.000 0.995 85 Q CB 0.354 28.842 28.738 -0.416 0.000 1.318 85 Q HN 0.395 nan 8.270 nan 0.000 0.534 86 D N -0.022 120.145 120.400 -0.388 0.000 2.304 86 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 86 D C -1.026 174.964 176.300 -0.517 0.000 1.089 86 D CA 0.001 53.823 54.000 -0.297 0.000 0.910 86 D CB 0.487 41.222 40.800 -0.108 0.000 1.199 86 D HN 0.332 nan 8.370 nan 0.000 0.426 87 F N 0.055 119.991 119.950 -0.024 0.000 2.618 87 F HA 0.345 4.872 4.527 -0.000 0.000 0.332 87 F C 0.203 176.100 175.800 0.163 0.000 1.061 87 F CA -1.101 56.906 58.000 0.011 0.000 0.974 87 F CB 1.156 40.086 39.000 -0.117 0.000 1.310 87 F HN 0.210 nan 8.300 nan 0.000 0.491 88 W N 2.605 123.983 121.300 0.129 0.000 2.345 88 W HA 0.186 4.846 4.660 -0.001 0.000 0.308 88 W C 0.023 176.565 176.519 0.040 0.000 1.273 88 W CA -0.676 56.700 57.345 0.052 0.000 1.243 88 W CB 1.031 30.508 29.460 0.027 0.000 1.260 88 W HN 0.648 nan 8.180 nan 0.000 0.509 89 E N 2.000 121.537 120.200 -1.106 0.000 3.187 89 E HA -0.041 4.309 4.350 -0.000 0.000 0.297 89 E C 1.046 177.242 176.600 -0.674 0.000 1.515 89 E CA 0.008 55.950 56.400 -0.762 0.000 1.641 89 E CB -0.806 28.459 29.700 -0.726 0.000 1.314 89 E HN 0.282 nan 8.360 nan 0.000 0.462 90 V N -1.435 118.230 119.914 -0.414 0.000 3.207 90 V HA -0.250 3.869 4.120 -0.000 0.000 0.273 90 V C 0.518 176.592 176.094 -0.034 0.000 1.182 90 V CA 1.138 63.388 62.300 -0.083 0.000 1.186 90 V CB -1.195 30.723 31.823 0.158 0.000 0.801 90 V HN 0.468 nan 8.190 nan 0.000 0.548 91 Q N 0.828 120.578 119.800 -0.084 0.000 2.798 91 Q HA 0.352 4.692 4.340 -0.000 0.000 0.250 91 Q C 0.735 176.723 176.000 -0.020 0.000 1.006 91 Q CA -0.446 55.355 55.803 -0.003 0.000 0.759 91 Q CB 1.615 30.393 28.738 0.067 0.000 1.201 91 Q HN 0.604 nan 8.270 nan 0.000 0.486 92 L N -1.439 119.775 121.223 -0.015 0.000 2.642 92 L HA 0.202 4.542 4.340 -0.000 0.000 0.236 92 L C 0.435 177.318 176.870 0.022 0.000 1.169 92 L CA 1.195 56.031 54.840 -0.008 0.000 0.851 92 L CB -0.051 42.026 42.059 0.031 0.000 0.968 92 L HN 0.395 nan 8.230 nan 0.000 0.453 93 G N -0.408 108.419 108.800 0.045 0.000 2.473 93 G HA2 0.459 4.419 3.960 -0.000 0.000 0.298 93 G HA3 0.459 4.419 3.960 -0.000 0.000 0.298 93 G C -1.739 173.210 174.900 0.083 0.000 1.575 93 G CA -0.287 44.847 45.100 0.056 0.000 0.846 93 G HN 0.482 nan 8.290 nan 0.000 0.585 94 I N 0.685 121.306 120.570 0.084 0.000 2.404 94 I HA 0.767 4.937 4.170 -0.000 0.000 0.293 94 I C -1.933 174.229 176.117 0.074 0.000 0.992 94 I CA -2.388 58.964 61.300 0.086 0.000 1.149 94 I CB 1.641 39.672 38.000 0.051 0.000 1.315 94 I HN 0.385 nan 8.210 nan 0.000 0.446 95 P HA -0.052 nan 4.420 nan 0.000 0.261 95 P C -1.148 176.137 177.300 -0.026 0.000 1.165 95 P CA 0.530 63.610 63.100 -0.033 0.000 0.759 95 P CB 0.097 31.667 31.700 -0.217 0.000 0.772 96 H N 3.715 122.659 119.070 -0.210 0.000 2.473 96 H HA 0.259 4.815 4.556 -0.001 0.000 0.327 96 H C -1.501 173.511 175.328 -0.526 0.000 1.105 96 H CA -1.846 54.019 56.048 -0.306 0.000 1.280 96 H CB 1.140 30.696 29.762 -0.343 0.000 1.450 96 H HN 0.218 nan 8.280 nan 0.000 0.492 97 P HA -0.213 nan 4.420 nan 0.000 0.217 97 P C 0.671 177.544 177.300 -0.711 0.000 1.151 97 P CA 2.007 64.474 63.100 -1.054 0.000 0.849 97 P CB 0.039 30.659 31.700 -1.799 0.000 0.787 98 A N -0.970 121.573 122.820 -0.463 0.000 2.239 98 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 98 A C 1.991 179.703 177.584 0.213 0.000 1.171 98 A CA 1.348 53.385 52.037 0.001 0.000 0.768 98 A CB -1.240 17.909 19.000 0.249 0.000 0.790 98 A HN 0.324 nan 8.150 nan 0.000 0.478 99 G N -1.238 107.555 108.800 -0.013 0.000 3.228 99 G HA2 0.385 4.344 3.960 -0.000 0.000 0.245 99 G HA3 0.385 4.344 3.960 -0.000 0.000 0.245 99 G C 0.282 175.290 174.900 0.181 0.000 1.051 99 G CA -0.329 44.783 45.100 0.019 0.000 0.809 99 G HN 0.325 nan 8.290 nan 0.000 0.531 100 L N 1.900 123.163 121.223 0.067 0.000 2.418 100 L HA 0.208 4.548 4.340 -0.000 0.000 0.274 100 L C 0.848 177.792 176.870 0.123 0.000 1.135 100 L CA -0.284 54.535 54.840 -0.034 0.000 0.870 100 L CB 0.953 42.807 42.059 -0.341 0.000 1.154 100 L HN 0.053 nan 8.230 nan 0.000 0.462 101 K N 4.864 125.364 120.400 0.168 0.000 2.355 101 K HA 0.065 4.385 4.320 -0.000 0.000 0.270 101 K C 0.046 176.658 176.600 0.019 0.000 1.003 101 K CA -0.496 55.874 56.287 0.138 0.000 0.957 101 K CB 0.594 33.145 32.500 0.085 0.000 0.939 101 K HN 0.483 nan 8.250 nan 0.000 0.482 102 K N 3.803 124.248 120.400 0.076 0.000 2.228 102 K HA 0.112 4.432 4.320 -0.000 0.000 0.284 102 K C -0.638 175.958 176.600 -0.005 0.000 1.088 102 K CA -0.336 55.991 56.287 0.067 0.000 0.941 102 K CB 0.516 33.131 32.500 0.190 0.000 1.158 102 K HN 0.155 nan 8.250 nan 0.000 0.438 103 K N 3.469 123.831 120.400 -0.064 0.000 2.183 103 K HA 0.087 4.407 4.320 -0.000 0.000 0.274 103 K C 0.738 177.301 176.600 -0.062 0.000 1.009 103 K CA -0.502 55.747 56.287 -0.063 0.000 0.888 103 K CB 1.794 34.253 32.500 -0.069 0.000 1.078 103 K HN 0.633 nan 8.250 nan 0.000 0.459 104 K N 1.516 121.871 120.400 -0.074 0.000 1.980 104 K HA -0.114 4.206 4.320 -0.000 0.000 0.223 104 K C -0.097 176.436 176.600 -0.111 0.000 1.052 104 K CA 1.632 57.872 56.287 -0.079 0.000 0.974 104 K CB 0.005 32.446 32.500 -0.097 0.000 0.734 104 K HN 0.463 nan 8.250 nan 0.000 0.447 105 S N 0.686 116.230 115.700 -0.260 0.000 2.449 105 S HA 0.420 4.889 4.470 -0.000 0.000 0.310 105 S C -0.925 173.512 174.600 -0.272 0.000 1.096 105 S CA -0.773 57.221 58.200 -0.343 0.000 1.095 105 S CB 1.922 64.839 63.200 -0.472 0.000 1.007 105 S HN 0.328 nan 8.310 nan 0.000 0.474 106 V N 1.018 120.987 119.914 0.092 0.000 2.540 106 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 106 V C -0.594 175.681 176.094 0.301 0.000 1.035 106 V CA -0.196 62.228 62.300 0.208 0.000 0.873 106 V CB 1.605 33.496 31.823 0.114 0.000 0.992 106 V HN 0.740 nan 8.190 nan 0.000 0.428 107 T N 4.571 119.271 114.554 0.244 0.000 2.863 107 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 107 T C -0.650 174.083 174.700 0.055 0.000 1.009 107 T CA -0.436 61.753 62.100 0.148 0.000 0.989 107 T CB 1.748 70.649 68.868 0.055 0.000 1.004 107 T HN 0.766 nan 8.240 nan 0.000 0.455 108 V N 4.622 124.558 119.914 0.035 0.000 2.326 108 V HA 0.439 4.558 4.120 -0.000 0.000 0.281 108 V C -0.530 175.596 176.094 0.053 0.000 1.015 108 V CA -0.706 61.593 62.300 -0.001 0.000 0.823 108 V CB 0.862 32.559 31.823 -0.209 0.000 1.009 108 V HN 0.684 nan 8.190 nan 0.000 0.436 109 L N 5.585 126.832 121.223 0.040 0.000 2.298 109 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 109 L C -0.280 176.601 176.870 0.017 0.000 1.013 109 L CA -0.539 54.314 54.840 0.023 0.000 0.824 109 L CB 1.734 43.785 42.059 -0.013 0.000 1.221 109 L HN 0.677 nan 8.230 nan 0.000 0.418 110 D N 4.085 124.507 120.400 0.037 0.000 2.373 110 D HA 0.224 4.864 4.640 -0.000 0.000 0.227 110 D C 0.066 176.372 176.300 0.011 0.000 1.091 110 D CA -0.479 53.537 54.000 0.027 0.000 0.840 110 D CB 1.894 42.722 40.800 0.047 0.000 1.060 110 D HN 0.070 nan 8.370 nan 0.000 0.502 111 V N 2.168 122.092 119.914 0.015 0.000 2.953 111 V HA 0.243 4.363 4.120 -0.000 0.000 0.304 111 V C 1.423 177.498 176.094 -0.033 0.000 1.138 111 V CA 0.350 62.664 62.300 0.023 0.000 1.266 111 V CB 0.638 32.521 31.823 0.100 0.000 0.923 111 V HN 0.740 nan 8.190 nan 0.000 0.505 112 G N 1.381 110.168 108.800 -0.022 0.000 2.371 112 G HA2 0.535 4.495 3.960 -0.000 0.000 0.326 112 G HA3 0.535 4.495 3.960 -0.000 0.000 0.326 112 G C -0.530 174.335 174.900 -0.057 0.000 1.127 112 G CA -0.465 44.607 45.100 -0.046 0.000 0.885 112 G HN 0.866 nan 8.290 nan 0.000 0.477 113 D N 0.162 120.497 120.400 -0.109 0.000 2.803 113 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 113 D C 1.491 177.710 176.300 -0.136 0.000 1.182 113 D CA 0.963 54.890 54.000 -0.121 0.000 0.726 113 D CB -1.148 39.667 40.800 0.025 0.000 0.987 113 D HN 0.655 nan 8.370 nan 0.000 0.412 114 A N 0.058 122.673 122.820 -0.341 0.000 1.845 114 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 114 A C 1.712 179.114 177.584 -0.302 0.000 1.195 114 A CA 1.238 52.970 52.037 -0.509 0.000 0.616 114 A CB -0.492 17.905 19.000 -1.006 0.000 0.832 114 A HN 0.407 nan 8.150 nan 0.000 0.443 115 Y N -1.504 118.594 120.300 -0.336 0.000 2.373 115 Y HA -0.021 4.528 4.550 -0.000 0.000 0.293 115 Y C 2.049 178.122 175.900 0.288 0.000 1.129 115 Y CA -0.160 57.911 58.100 -0.048 0.000 1.226 115 Y CB -0.882 37.556 38.460 -0.037 0.000 1.000 115 Y HN 0.309 nan 8.280 nan 0.000 0.549 116 F N -0.070 119.955 119.950 0.125 0.000 2.407 116 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 116 F C 1.939 177.814 175.800 0.124 0.000 1.097 116 F CA 0.558 58.633 58.000 0.126 0.000 1.422 116 F CB -1.079 37.976 39.000 0.092 0.000 1.067 116 F HN -0.112 nan 8.300 nan 0.000 0.539 117 S N -0.396 115.484 115.700 0.300 0.000 2.743 117 S HA 0.276 4.745 4.470 -0.000 0.000 0.230 117 S C 0.148 174.900 174.600 0.253 0.000 0.950 117 S CA -0.083 58.258 58.200 0.235 0.000 0.976 117 S CB -0.477 62.844 63.200 0.202 0.000 0.779 117 S HN -0.089 nan 8.310 nan 0.000 0.487 118 V N 3.040 123.115 119.914 0.269 0.000 2.569 118 V HA 0.399 4.519 4.120 -0.000 0.000 0.301 118 V C -2.523 173.691 176.094 0.200 0.000 1.044 118 V CA -2.425 60.025 62.300 0.250 0.000 0.874 118 V CB 1.848 33.857 31.823 0.311 0.000 1.002 118 V HN 0.051 nan 8.190 nan 0.000 0.424 119 P HA 0.111 nan 4.420 nan 0.000 0.269 119 P C -0.837 176.545 177.300 0.137 0.000 1.211 119 P CA -0.089 63.095 63.100 0.140 0.000 0.781 119 P CB 1.098 32.875 31.700 0.128 0.000 0.877 120 L N 1.319 122.617 121.223 0.125 0.000 2.376 120 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 120 L C -0.453 176.497 176.870 0.133 0.000 0.987 120 L CA -0.759 54.156 54.840 0.124 0.000 0.828 120 L CB 1.080 43.190 42.059 0.085 0.000 1.249 120 L HN 0.211 nan 8.230 nan 0.000 0.409 121 D N 3.592 124.078 120.400 0.143 0.000 3.434 121 D HA -0.147 4.493 4.640 -0.000 0.000 0.215 121 D C 1.032 177.436 176.300 0.173 0.000 1.157 121 D CA 0.910 54.999 54.000 0.149 0.000 0.785 121 D CB 0.868 41.762 40.800 0.156 0.000 1.164 121 D HN 0.683 nan 8.370 nan 0.000 0.580 122 E N 3.255 123.534 120.200 0.131 0.000 2.082 122 E HA -0.268 4.082 4.350 -0.000 0.000 0.215 122 E C 1.166 177.848 176.600 0.136 0.000 1.048 122 E CA 1.766 58.233 56.400 0.112 0.000 0.869 122 E CB -0.188 29.564 29.700 0.087 0.000 0.773 122 E HN 0.691 nan 8.360 nan 0.000 0.466 123 D N -0.759 119.736 120.400 0.158 0.000 2.411 123 D HA -0.126 4.513 4.640 -0.000 0.000 0.226 123 D C 1.295 177.796 176.300 0.334 0.000 0.988 123 D CA 0.593 54.708 54.000 0.191 0.000 0.938 123 D CB -0.339 40.566 40.800 0.174 0.000 0.883 123 D HN 0.194 nan 8.370 nan 0.000 0.525 124 F N -0.147 119.892 119.950 0.150 0.000 2.727 124 F HA 0.195 4.722 4.527 -0.000 0.000 0.302 124 F C 2.022 177.904 175.800 0.137 0.000 1.107 124 F CA -0.432 57.714 58.000 0.242 0.000 1.277 124 F CB 0.489 39.551 39.000 0.104 0.000 1.079 124 F HN -0.305 nan 8.300 nan 0.000 0.594 125 R N 1.387 121.932 120.500 0.074 0.000 2.096 125 R HA -0.248 4.092 4.340 -0.000 0.000 0.240 125 R C 2.266 178.478 176.300 -0.145 0.000 1.139 125 R CA 2.198 58.285 56.100 -0.020 0.000 0.952 125 R CB -0.491 29.829 30.300 0.033 0.000 0.854 125 R HN 0.302 nan 8.270 nan 0.000 0.436 126 K N -0.046 120.222 120.400 -0.221 0.000 2.127 126 K HA -0.285 4.034 4.320 -0.000 0.000 0.212 126 K C 1.398 177.687 176.600 -0.519 0.000 1.050 126 K CA 2.194 58.263 56.287 -0.362 0.000 0.929 126 K CB -0.537 31.695 32.500 -0.446 0.000 0.715 126 K HN 0.286 nan 8.250 nan 0.000 0.457 127 Y N 1.645 121.619 120.300 -0.544 0.000 2.509 127 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 127 Y C 2.164 177.859 175.900 -0.340 0.000 1.133 127 Y CA 1.278 58.967 58.100 -0.684 0.000 1.283 127 Y CB -0.152 37.624 38.460 -1.139 0.000 1.001 127 Y HN 0.360 nan 8.280 nan 0.000 0.555 128 T N -2.003 112.478 114.554 -0.122 0.000 3.278 128 T HA 0.550 4.900 4.350 -0.000 0.000 0.251 128 T C 0.551 175.518 174.700 0.445 0.000 1.039 128 T CA -0.188 62.001 62.100 0.147 0.000 0.935 128 T CB -0.706 68.178 68.868 0.025 0.000 1.034 128 T HN 0.180 nan 8.240 nan 0.000 0.575 129 A N 1.713 124.712 122.820 0.298 0.000 2.388 129 A HA 0.673 4.993 4.320 -0.000 0.000 0.257 129 A C -0.150 177.653 177.584 0.364 0.000 1.095 129 A CA -0.865 51.331 52.037 0.264 0.000 0.791 129 A CB -0.042 19.020 19.000 0.103 0.000 1.029 129 A HN 0.737 nan 8.150 nan 0.000 0.489 130 F N -0.801 119.225 119.950 0.126 0.000 2.664 130 F HA 0.877 5.404 4.527 -0.000 0.000 0.329 130 F C -0.227 175.631 175.800 0.097 0.000 1.090 130 F CA -0.888 57.169 58.000 0.095 0.000 0.978 130 F CB 1.793 40.837 39.000 0.073 0.000 1.378 130 F HN 0.337 nan 8.300 nan 0.000 0.495 131 T N 1.914 116.516 114.554 0.080 0.000 2.991 131 T HA 0.468 4.818 4.350 -0.000 0.000 0.303 131 T C -0.705 174.044 174.700 0.083 0.000 1.015 131 T CA -0.465 61.623 62.100 -0.019 0.000 1.007 131 T CB 1.424 70.284 68.868 -0.013 0.000 1.034 131 T HN 0.551 nan 8.240 nan 0.000 0.446 132 I N 5.637 126.248 120.570 0.068 0.000 2.308 132 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 132 I C -1.939 174.206 176.117 0.047 0.000 1.078 132 I CA -2.110 59.246 61.300 0.095 0.000 1.292 132 I CB 0.454 38.519 38.000 0.108 0.000 1.423 132 I HN 0.295 nan 8.210 nan 0.000 0.493 133 P HA 0.106 nan 4.420 nan 0.000 0.274 133 P C -0.571 176.744 177.300 0.026 0.000 1.231 133 P CA -0.386 62.738 63.100 0.040 0.000 0.790 133 P CB 0.751 32.489 31.700 0.064 0.000 0.951 134 S N 1.273 116.982 115.700 0.014 0.000 2.545 134 S HA 0.198 4.667 4.470 -0.000 0.000 0.275 134 S C 1.548 176.157 174.600 0.016 0.000 1.299 134 S CA -0.589 57.616 58.200 0.008 0.000 1.048 134 S CB -0.191 63.008 63.200 -0.001 0.000 0.938 134 S HN 0.312 nan 8.310 nan 0.000 0.496 135 I N 2.249 122.828 120.570 0.015 0.000 2.600 135 I HA -0.389 3.781 4.170 -0.000 0.000 0.230 135 I C 1.410 177.543 176.117 0.025 0.000 0.913 135 I CA 2.190 63.501 61.300 0.020 0.000 1.228 135 I CB -0.732 37.278 38.000 0.017 0.000 0.943 135 I HN 0.767 nan 8.210 nan 0.000 0.391 136 N N 0.146 118.859 118.700 0.022 0.000 2.389 136 N HA 0.172 4.912 4.740 -0.000 0.000 0.260 136 N C -0.035 175.490 175.510 0.025 0.000 1.191 136 N CA -0.032 53.033 53.050 0.025 0.000 0.885 136 N CB 0.083 38.581 38.487 0.019 0.000 1.162 136 N HN 0.297 nan 8.380 nan 0.000 0.512 137 N N 0.965 119.681 118.700 0.027 0.000 2.678 137 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 137 N C 0.267 175.784 175.510 0.011 0.000 1.119 137 N CA 0.573 53.637 53.050 0.023 0.000 0.718 137 N CB -0.092 38.416 38.487 0.034 0.000 1.060 137 N HN 0.501 nan 8.380 nan 0.000 0.552 138 E N -0.392 119.813 120.200 0.008 0.000 1.998 138 E HA -0.096 4.253 4.350 -0.000 0.000 0.195 138 E C 1.651 178.249 176.600 -0.005 0.000 0.994 138 E CA 1.780 58.181 56.400 0.002 0.000 0.835 138 E CB -0.566 29.136 29.700 0.003 0.000 0.786 138 E HN 0.539 nan 8.360 nan 0.000 0.467 139 T N 0.119 114.669 114.554 -0.007 0.000 3.568 139 T HA 0.225 4.575 4.350 -0.000 0.000 0.406 139 T C -2.167 172.521 174.700 -0.020 0.000 1.191 139 T CA -0.872 61.218 62.100 -0.015 0.000 1.041 139 T CB -0.533 68.324 68.868 -0.018 0.000 1.593 139 T HN -0.043 nan 8.240 nan 0.000 0.529 140 P HA 0.460 nan 4.420 nan 0.000 0.309 140 P C -0.161 177.113 177.300 -0.044 0.000 1.438 140 P CA -0.443 62.634 63.100 -0.038 0.000 1.059 140 P CB 1.566 33.237 31.700 -0.049 0.000 1.231 141 G N 3.031 111.807 108.800 -0.040 0.000 2.699 141 G HA2 0.238 4.197 3.960 -0.000 0.000 0.246 141 G HA3 0.238 4.197 3.960 -0.000 0.000 0.246 141 G C -0.005 174.844 174.900 -0.085 0.000 1.219 141 G CA -0.456 44.619 45.100 -0.042 0.000 0.866 141 G HN 0.419 nan 8.290 nan 0.000 0.572 142 I N 0.104 120.621 120.570 -0.089 0.000 2.441 142 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 142 I C 0.493 176.447 176.117 -0.271 0.000 1.049 142 I CA -0.058 61.131 61.300 -0.185 0.000 1.381 142 I CB 0.868 38.777 38.000 -0.153 0.000 1.409 142 I HN 0.351 nan 8.210 nan 0.000 0.523 143 R N 5.143 125.396 120.500 -0.412 0.000 2.562 143 R HA 0.646 4.986 4.340 -0.000 0.000 0.298 143 R C -1.442 174.479 176.300 -0.631 0.000 0.961 143 R CA -0.623 55.224 56.100 -0.422 0.000 0.881 143 R CB 2.182 32.324 30.300 -0.265 0.000 1.159 143 R HN 0.462 nan 8.270 nan 0.000 0.450 144 Y N 0.314 120.214 120.300 -0.667 0.000 2.665 144 Y HA 0.333 4.883 4.550 -0.000 0.000 0.336 144 Y C -0.229 175.414 175.900 -0.430 0.000 1.085 144 Y CA -0.763 56.965 58.100 -0.620 0.000 1.096 144 Y CB 2.263 40.172 38.460 -0.917 0.000 1.301 144 Y HN 0.461 nan 8.280 nan 0.000 0.493 145 Q N -0.076 119.757 119.800 0.055 0.000 2.391 145 Q HA 0.443 4.783 4.340 -0.000 0.000 0.279 145 Q C -2.188 173.894 176.000 0.135 0.000 1.028 145 Q CA -0.999 54.897 55.803 0.156 0.000 0.836 145 Q CB 1.915 30.690 28.738 0.061 0.000 1.414 145 Q HN 0.681 nan 8.270 nan 0.000 0.397 146 Y N 1.399 121.797 120.300 0.163 0.000 2.326 146 Y HA 0.195 4.745 4.550 -0.000 0.000 0.333 146 Y C 0.987 176.898 175.900 0.019 0.000 1.240 146 Y CA 0.393 58.536 58.100 0.072 0.000 1.365 146 Y CB 0.896 39.371 38.460 0.025 0.000 1.289 146 Y HN 0.736 nan 8.280 nan 0.000 0.548 147 N N 0.232 119.036 118.700 0.173 0.000 2.210 147 N HA 0.081 4.821 4.740 -0.000 0.000 0.203 147 N C -0.382 175.203 175.510 0.125 0.000 1.175 147 N CA 0.405 53.522 53.050 0.110 0.000 0.894 147 N CB 0.786 39.309 38.487 0.060 0.000 1.041 147 N HN 0.391 nan 8.380 nan 0.000 0.506 148 V N -2.123 117.890 119.914 0.165 0.000 3.184 148 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 148 V C 0.127 176.300 176.094 0.131 0.000 1.243 148 V CA -1.019 61.371 62.300 0.150 0.000 1.058 148 V CB 1.082 32.974 31.823 0.115 0.000 1.183 148 V HN -0.163 nan 8.190 nan 0.000 0.471 149 L N 2.634 123.976 121.223 0.198 0.000 2.407 149 L HA 0.373 4.712 4.340 -0.000 0.000 0.282 149 L C -2.245 174.713 176.870 0.147 0.000 1.110 149 L CA -1.329 53.602 54.840 0.151 0.000 0.863 149 L CB 0.552 42.686 42.059 0.126 0.000 1.207 149 L HN 0.515 nan 8.230 nan 0.000 0.454 150 P HA 0.044 nan 4.420 nan 0.000 0.268 150 P C -0.526 176.885 177.300 0.185 0.000 1.205 150 P CA -0.381 62.574 63.100 -0.243 0.000 0.771 150 P CB 0.625 31.975 31.700 -0.584 0.000 0.858 151 Q N 1.421 121.427 119.800 0.344 0.000 2.454 151 Q HA 0.373 4.712 4.340 -0.000 0.000 0.247 151 Q C 1.546 177.739 176.000 0.322 0.000 1.028 151 Q CA 1.456 57.463 55.803 0.340 0.000 0.910 151 Q CB -0.298 28.521 28.738 0.135 0.000 1.276 151 Q HN 0.745 nan 8.270 nan 0.000 0.489 152 G N 0.907 109.871 108.800 0.273 0.000 2.302 152 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 152 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 152 G C -0.356 174.723 174.900 0.299 0.000 0.995 152 G CA 0.429 45.692 45.100 0.272 0.000 0.622 152 G HN 0.686 nan 8.290 nan 0.000 0.538 153 W N 1.937 123.239 121.300 0.003 0.000 2.170 153 W HA 0.580 5.240 4.660 -0.000 0.000 0.336 153 W C 1.468 177.871 176.519 -0.194 0.000 1.283 153 W CA -0.237 56.975 57.345 -0.222 0.000 1.224 153 W CB 0.647 29.799 29.460 -0.514 0.000 1.132 153 W HN 0.147 nan 8.180 nan 0.000 0.571 154 K N 2.301 122.162 120.400 -0.898 0.000 2.052 154 K HA -0.181 4.139 4.320 -0.000 0.000 0.215 154 K C 1.711 177.591 176.600 -1.201 0.000 1.053 154 K CA 2.295 58.045 56.287 -0.896 0.000 0.934 154 K CB -0.714 31.422 32.500 -0.606 0.000 0.717 154 K HN 0.690 nan 8.250 nan 0.000 0.450 155 G N -1.242 106.236 108.800 -2.204 0.000 3.337 155 G HA2 0.030 3.990 3.960 -0.000 0.000 0.246 155 G HA3 0.030 3.990 3.960 -0.000 0.000 0.246 155 G C 0.874 174.973 174.900 -1.334 0.000 1.131 155 G CA -0.057 43.711 45.100 -2.219 0.000 0.773 155 G HN 0.211 nan 8.290 nan 0.000 0.544 156 S N 1.888 117.017 115.700 -0.950 0.000 2.355 156 S HA -0.056 4.413 4.470 -0.000 0.000 0.222 156 S C 0.022 174.204 174.600 -0.696 0.000 1.031 156 S CA 1.270 59.039 58.200 -0.717 0.000 0.993 156 S CB -0.648 62.010 63.200 -0.904 0.000 0.859 156 S HN 0.308 nan 8.310 nan 0.000 0.453 157 P HA -0.078 nan 4.420 nan 0.000 0.214 157 P C 1.506 178.699 177.300 -0.179 0.000 1.163 157 P CA 1.644 64.615 63.100 -0.216 0.000 0.883 157 P CB -0.231 31.360 31.700 -0.180 0.000 0.788 158 A N -0.669 121.950 122.820 -0.335 0.000 1.873 158 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 158 A C 2.298 179.762 177.584 -0.201 0.000 1.193 158 A CA 2.019 53.894 52.037 -0.271 0.000 0.629 158 A CB -1.771 16.993 19.000 -0.392 0.000 0.826 158 A HN 0.135 nan 8.150 nan 0.000 0.447 159 I N -2.039 118.361 120.570 -0.283 0.000 2.202 159 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 159 I C 2.282 178.387 176.117 -0.020 0.000 1.091 159 I CA 1.375 62.595 61.300 -0.133 0.000 1.368 159 I CB -0.353 37.579 38.000 -0.114 0.000 1.058 159 I HN 0.424 nan 8.210 nan 0.000 0.410 160 F N 1.544 121.421 119.950 -0.121 0.000 2.250 160 F HA -0.287 4.239 4.527 -0.001 0.000 0.301 160 F C 2.471 178.258 175.800 -0.022 0.000 1.077 160 F CA 1.943 59.936 58.000 -0.012 0.000 1.348 160 F CB -0.452 38.616 39.000 0.113 0.000 1.040 160 F HN 0.107 nan 8.300 nan 0.000 0.509 161 Q N -0.013 119.698 119.800 -0.149 0.000 1.994 161 Q HA -0.150 4.189 4.340 -0.000 0.000 0.198 161 Q C 2.306 178.158 176.000 -0.247 0.000 0.976 161 Q CA 2.319 57.973 55.803 -0.249 0.000 0.828 161 Q CB -0.212 28.467 28.738 -0.099 0.000 0.894 161 Q HN 0.425 nan 8.270 nan 0.000 0.432 162 S N 0.623 116.237 115.700 -0.143 0.000 2.365 162 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 162 S C 2.144 176.642 174.600 -0.169 0.000 1.039 162 S CA 1.401 59.533 58.200 -0.114 0.000 1.033 162 S CB -0.600 62.566 63.200 -0.057 0.000 0.887 162 S HN 0.351 nan 8.310 nan 0.000 0.447 163 S N 1.657 117.250 115.700 -0.179 0.000 2.380 163 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 163 S C 1.905 176.320 174.600 -0.309 0.000 1.043 163 S CA 1.955 60.038 58.200 -0.196 0.000 1.038 163 S CB -0.403 62.744 63.200 -0.088 0.000 0.872 163 S HN 0.561 nan 8.310 nan 0.000 0.456 164 M N 1.104 120.433 119.600 -0.452 0.000 2.388 164 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 164 M C 1.898 178.009 176.300 -0.314 0.000 1.088 164 M CA 1.251 56.283 55.300 -0.447 0.000 1.134 164 M CB -0.830 31.376 32.600 -0.657 0.000 1.384 164 M HN 0.078 nan 8.290 nan 0.000 0.447 165 T N 1.174 115.570 114.554 -0.263 0.000 2.545 165 T HA -0.169 4.181 4.350 -0.000 0.000 0.261 165 T C 1.663 176.255 174.700 -0.181 0.000 1.097 165 T CA 2.159 64.152 62.100 -0.179 0.000 1.189 165 T CB -0.191 68.602 68.868 -0.125 0.000 0.863 165 T HN 0.418 nan 8.240 nan 0.000 0.405 166 K N 0.434 120.723 120.400 -0.186 0.000 2.077 166 K HA -0.156 4.164 4.320 -0.000 0.000 0.213 166 K C 2.220 178.651 176.600 -0.282 0.000 1.051 166 K CA 1.663 57.829 56.287 -0.200 0.000 0.929 166 K CB -0.505 31.872 32.500 -0.206 0.000 0.715 166 K HN 0.356 nan 8.250 nan 0.000 0.451 167 I N 0.999 121.329 120.570 -0.401 0.000 2.127 167 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 167 I C 2.290 178.269 176.117 -0.229 0.000 1.075 167 I CA 1.372 62.371 61.300 -0.502 0.000 1.334 167 I CB -0.281 37.431 38.000 -0.480 0.000 1.040 167 I HN 0.174 nan 8.210 nan 0.000 0.405 168 L N 0.372 121.451 121.223 -0.240 0.000 2.191 168 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 168 L C 2.355 179.148 176.870 -0.129 0.000 1.103 168 L CA 0.802 55.502 54.840 -0.234 0.000 0.769 168 L CB -0.572 41.369 42.059 -0.198 0.000 0.908 168 L HN 0.363 nan 8.230 nan 0.000 0.438 169 E N 1.368 121.512 120.200 -0.093 0.000 2.020 169 E HA -0.268 4.082 4.350 -0.000 0.000 0.229 169 E C -0.866 175.745 176.600 0.019 0.000 1.022 169 E CA 2.281 58.661 56.400 -0.033 0.000 0.903 169 E CB -0.909 28.773 29.700 -0.031 0.000 0.812 169 E HN 0.207 nan 8.360 nan 0.000 0.529 170 P HA -0.165 nan 4.420 nan 0.000 0.231 170 P C 0.977 178.338 177.300 0.101 0.000 1.154 170 P CA 1.082 64.245 63.100 0.104 0.000 0.762 170 P CB -0.319 31.495 31.700 0.190 0.000 0.790 171 F N 1.538 121.407 119.950 -0.136 0.000 2.104 171 F HA 0.015 4.541 4.527 -0.002 0.000 0.288 171 F C 2.509 178.247 175.800 -0.103 0.000 1.107 171 F CA 0.896 58.787 58.000 -0.182 0.000 1.208 171 F CB -0.337 38.426 39.000 -0.396 0.000 1.033 171 F HN -0.309 nan 8.300 nan 0.000 0.478 172 R N 0.801 121.385 120.500 0.140 0.000 2.143 172 R HA -0.255 4.085 4.340 -0.000 0.000 0.239 172 R C 2.297 178.554 176.300 -0.072 0.000 1.126 172 R CA 1.977 58.099 56.100 0.037 0.000 0.927 172 R CB -1.037 29.282 30.300 0.032 0.000 0.860 172 R HN 0.243 nan 8.270 nan 0.000 0.433 173 K N 0.700 121.074 120.400 -0.044 0.000 2.044 173 K HA -0.220 4.100 4.320 -0.000 0.000 0.224 173 K C 1.083 177.632 176.600 -0.085 0.000 1.056 173 K CA 1.663 57.922 56.287 -0.047 0.000 0.962 173 K CB -0.116 32.373 32.500 -0.018 0.000 0.730 173 K HN 0.166 nan 8.250 nan 0.000 0.453 174 Q N 1.099 120.828 119.800 -0.120 0.000 3.170 174 Q HA 0.078 4.418 4.340 -0.000 0.000 0.346 174 Q C -0.762 175.066 176.000 -0.287 0.000 1.333 174 Q CA 0.260 55.969 55.803 -0.156 0.000 0.958 174 Q CB 0.029 28.703 28.738 -0.107 0.000 1.600 174 Q HN 0.286 nan 8.270 nan 0.000 0.482 175 N N -0.700 117.849 118.700 -0.253 0.000 3.698 175 N HA -0.004 4.735 4.740 -0.000 0.000 0.125 175 N C -2.422 172.996 175.510 -0.153 0.000 0.925 175 N CA -0.259 52.616 53.050 -0.293 0.000 3.056 175 N CB 0.149 38.226 38.487 -0.683 0.000 1.281 175 N HN 0.082 nan 8.380 nan 0.000 0.799 176 P HA -0.080 nan 4.420 nan 0.000 0.218 176 P C 0.894 178.168 177.300 -0.042 0.000 1.149 176 P CA 1.192 64.257 63.100 -0.058 0.000 0.817 176 P CB 0.095 31.766 31.700 -0.049 0.000 0.785 177 D N -0.242 120.132 120.400 -0.042 0.000 2.315 177 D HA -0.143 4.497 4.640 -0.000 0.000 0.211 177 D C 0.621 176.916 176.300 -0.008 0.000 0.977 177 D CA 0.805 54.790 54.000 -0.026 0.000 0.894 177 D CB -0.640 40.147 40.800 -0.022 0.000 0.910 177 D HN 0.260 nan 8.370 nan 0.000 0.490 178 I N 0.917 121.488 120.570 0.003 0.000 2.331 178 I HA 0.102 4.271 4.170 -0.000 0.000 0.292 178 I C -0.147 175.983 176.117 0.022 0.000 0.998 178 I CA -0.841 60.491 61.300 0.053 0.000 1.267 178 I CB 2.422 40.504 38.000 0.136 0.000 1.386 178 I HN -0.299 nan 8.210 nan 0.000 0.476 179 V N 8.154 128.067 119.914 -0.002 0.000 2.348 179 V HA 0.407 4.527 4.120 -0.000 0.000 0.270 179 V C -0.029 176.001 176.094 -0.107 0.000 1.037 179 V CA -0.279 61.957 62.300 -0.107 0.000 0.872 179 V CB 0.734 32.466 31.823 -0.152 0.000 1.002 179 V HN 0.474 nan 8.190 nan 0.000 0.464 180 I N 7.600 128.077 120.570 -0.156 0.000 2.371 180 I HA 0.329 4.499 4.170 -0.000 0.000 0.282 180 I C -1.004 175.030 176.117 -0.139 0.000 1.031 180 I CA -0.578 60.661 61.300 -0.100 0.000 1.180 180 I CB 0.956 38.915 38.000 -0.069 0.000 1.336 180 I HN 0.476 nan 8.210 nan 0.000 0.467 181 Y N 4.877 125.173 120.300 -0.006 0.000 2.436 181 Y HA 0.192 4.741 4.550 -0.002 0.000 0.343 181 Y C 0.668 176.503 175.900 -0.109 0.000 1.008 181 Y CA -0.070 58.034 58.100 0.007 0.000 1.241 181 Y CB 0.638 39.178 38.460 0.134 0.000 1.153 181 Y HN 0.478 nan 8.280 nan 0.000 0.521 182 Q N 4.150 123.985 119.800 0.058 0.000 2.441 182 Q HA 0.156 4.496 4.340 -0.000 0.000 0.234 182 Q C -1.454 174.591 176.000 0.075 0.000 1.078 182 Q CA -0.397 55.391 55.803 -0.026 0.000 0.907 182 Q CB 0.515 29.234 28.738 -0.031 0.000 1.269 182 Q HN 0.716 nan 8.270 nan 0.000 0.502 183 Y N 4.623 124.825 120.300 -0.163 0.000 2.328 183 Y HA 0.229 4.779 4.550 -0.000 0.000 0.333 183 Y C 0.492 176.414 175.900 0.035 0.000 0.958 183 Y CA -0.664 57.444 58.100 0.013 0.000 1.167 183 Y CB 0.572 39.172 38.460 0.234 0.000 1.151 183 Y HN 0.708 nan 8.280 nan 0.000 0.470 184 M N 1.803 121.185 119.600 -0.362 0.000 7.319 184 M HA -0.344 4.136 4.480 -0.000 0.000 0.298 184 M C -0.001 176.294 176.300 -0.009 0.000 0.480 184 M CA 2.345 57.438 55.300 -0.344 0.000 1.311 184 M CB -1.199 31.003 32.600 -0.663 0.000 0.421 184 M HN 0.861 nan 8.290 nan 0.000 0.605 185 D N 0.720 121.080 120.400 -0.066 0.000 2.892 185 D HA 0.466 5.106 4.640 -0.000 0.000 0.291 185 D C -0.865 175.447 176.300 0.020 0.000 1.341 185 D CA -0.074 53.969 54.000 0.072 0.000 0.844 185 D CB 0.092 40.703 40.800 -0.314 0.000 1.093 185 D HN 0.265 nan 8.370 nan 0.000 0.480 186 D N -0.181 120.198 120.400 -0.036 0.000 2.477 186 D HA 0.566 5.206 4.640 -0.000 0.000 0.234 186 D C -1.260 174.880 176.300 -0.267 0.000 1.048 186 D CA -0.615 53.301 54.000 -0.139 0.000 0.959 186 D CB 1.925 42.594 40.800 -0.217 0.000 1.408 186 D HN -0.042 nan 8.370 nan 0.000 0.496 187 L N 2.095 123.132 121.223 -0.310 0.000 2.476 187 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 187 L C -1.682 175.053 176.870 -0.225 0.000 0.965 187 L CA -0.645 54.029 54.840 -0.276 0.000 0.845 187 L CB 1.048 43.025 42.059 -0.137 0.000 1.259 187 L HN 0.308 nan 8.230 nan 0.000 0.403 188 Y N 4.186 124.482 120.300 -0.006 0.000 2.491 188 Y HA 0.545 5.095 4.550 -0.000 0.000 0.334 188 Y C 0.279 176.184 175.900 0.009 0.000 0.969 188 Y CA -1.195 56.868 58.100 -0.062 0.000 1.241 188 Y CB 1.116 39.496 38.460 -0.133 0.000 1.105 188 Y HN 0.172 nan 8.280 nan 0.000 0.503 189 V N 2.972 122.957 119.914 0.118 0.000 2.481 189 V HA 0.876 4.996 4.120 -0.000 0.000 0.286 189 V C 0.509 176.703 176.094 0.168 0.000 1.042 189 V CA -0.501 61.865 62.300 0.110 0.000 0.928 189 V CB 1.457 33.319 31.823 0.066 0.000 0.986 189 V HN 0.894 nan 8.190 nan 0.000 0.462 190 G N 2.494 111.390 108.800 0.160 0.000 2.659 190 G HA2 0.757 4.716 3.960 -0.000 0.000 0.296 190 G HA3 0.757 4.716 3.960 -0.000 0.000 0.296 190 G C -0.914 174.037 174.900 0.085 0.000 1.369 190 G CA -0.044 45.130 45.100 0.123 0.000 0.937 190 G HN 1.083 nan 8.290 nan 0.000 0.485 191 S N -0.268 115.398 115.700 -0.058 0.000 2.595 191 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 191 S C -1.980 172.508 174.600 -0.187 0.000 1.145 191 S CA -0.836 57.317 58.200 -0.078 0.000 0.825 191 S CB 2.158 65.385 63.200 0.046 0.000 1.107 191 S HN 0.369 nan 8.310 nan 0.000 0.461 192 D N 2.085 122.424 120.400 -0.102 0.000 2.638 192 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 192 D C 0.325 176.583 176.300 -0.070 0.000 1.176 192 D CA -0.099 53.844 54.000 -0.095 0.000 0.996 192 D CB 0.716 41.482 40.800 -0.056 0.000 1.012 192 D HN 0.478 nan 8.370 nan 0.000 0.515 193 L N 0.548 121.714 121.223 -0.096 0.000 2.878 193 L HA 0.075 4.415 4.340 -0.000 0.000 0.253 193 L C -0.005 176.877 176.870 0.019 0.000 1.135 193 L CA 0.005 54.841 54.840 -0.006 0.000 0.943 193 L CB 0.623 42.734 42.059 0.087 0.000 1.307 193 L HN 0.206 nan 8.230 nan 0.000 0.545 194 E N 0.530 120.718 120.200 -0.019 0.000 7.836 194 E HA -0.223 4.126 4.350 -0.000 0.000 0.464 194 E C 0.927 177.591 176.600 0.106 0.000 0.603 194 E CA 0.592 57.008 56.400 0.026 0.000 1.065 194 E CB -0.423 29.295 29.700 0.029 0.000 0.978 194 E HN 0.324 nan 8.360 nan 0.000 0.262 195 I N 1.612 122.247 120.570 0.108 0.000 2.848 195 I HA -0.168 4.002 4.170 -0.000 0.000 0.271 195 I C 1.476 177.663 176.117 0.116 0.000 1.248 195 I CA 1.666 63.052 61.300 0.143 0.000 1.442 195 I CB -1.273 36.790 38.000 0.105 0.000 1.110 195 I HN 0.490 nan 8.210 nan 0.000 0.479 196 G N 1.306 110.163 108.800 0.094 0.000 2.798 196 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.202 196 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.202 196 G C 1.184 176.136 174.900 0.086 0.000 1.432 196 G CA 0.701 45.845 45.100 0.074 0.000 0.861 196 G HN 0.512 nan 8.290 nan 0.000 0.598 197 Q N -0.450 119.401 119.800 0.086 0.000 2.515 197 Q HA -0.049 4.291 4.340 -0.000 0.000 0.214 197 Q C 1.822 177.903 176.000 0.135 0.000 0.971 197 Q CA 0.416 56.271 55.803 0.087 0.000 0.952 197 Q CB -0.051 28.727 28.738 0.066 0.000 0.999 197 Q HN 0.735 nan 8.270 nan 0.000 0.524 198 H N 0.053 119.150 119.070 0.044 0.000 2.273 198 H HA 0.112 4.669 4.556 0.002 0.000 0.311 198 H C 1.064 176.430 175.328 0.063 0.000 1.057 198 H CA 1.396 57.477 56.048 0.054 0.000 1.360 198 H CB 0.284 30.075 29.762 0.049 0.000 1.414 198 H HN 0.026 nan 8.280 nan 0.000 0.516 199 R N -0.550 119.941 120.500 -0.016 0.000 2.395 199 R HA 0.013 4.353 4.340 -0.000 0.000 0.203 199 R C 0.976 177.266 176.300 -0.018 0.000 1.076 199 R CA 1.195 57.264 56.100 -0.051 0.000 1.059 199 R CB 0.040 30.355 30.300 0.026 0.000 0.860 199 R HN 0.293 nan 8.270 nan 0.000 0.476 200 T N -1.320 113.235 114.554 0.002 0.000 2.955 200 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 200 T C 1.212 175.938 174.700 0.043 0.000 1.002 200 T CA 0.032 62.150 62.100 0.029 0.000 0.970 200 T CB 0.281 69.175 68.868 0.043 0.000 1.091 200 T HN -0.097 nan 8.240 nan 0.000 0.495 201 K N 1.503 121.922 120.400 0.032 0.000 2.166 201 K HA 0.259 4.579 4.320 -0.000 0.000 0.201 201 K C 1.815 178.476 176.600 0.102 0.000 1.052 201 K CA 0.375 56.718 56.287 0.093 0.000 0.969 201 K CB -0.484 32.085 32.500 0.115 0.000 0.761 201 K HN 0.111 nan 8.250 nan 0.000 0.459 202 I N 1.390 121.931 120.570 -0.049 0.000 2.179 202 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 202 I C 1.827 177.927 176.117 -0.030 0.000 1.088 202 I CA 1.348 62.598 61.300 -0.084 0.000 1.357 202 I CB -0.719 37.166 38.000 -0.192 0.000 1.051 202 I HN 0.232 nan 8.210 nan 0.000 0.409 203 E N -0.089 120.109 120.200 -0.003 0.000 2.338 203 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 203 E C 2.092 178.725 176.600 0.055 0.000 1.007 203 E CA 0.653 57.066 56.400 0.021 0.000 0.849 203 E CB 0.046 29.761 29.700 0.025 0.000 0.774 203 E HN 0.490 nan 8.360 nan 0.000 0.506 204 E N -0.326 119.933 120.200 0.097 0.000 2.051 204 E HA -0.157 4.193 4.350 -0.000 0.000 0.189 204 E C 1.900 178.622 176.600 0.204 0.000 0.979 204 E CA 0.441 56.948 56.400 0.178 0.000 0.803 204 E CB -0.028 29.816 29.700 0.240 0.000 0.761 204 E HN 0.189 nan 8.360 nan 0.000 0.451 205 L N 1.932 123.196 121.223 0.068 0.000 1.956 205 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 205 L C 2.278 179.011 176.870 -0.228 0.000 1.073 205 L CA 2.008 56.527 54.840 -0.535 0.000 0.762 205 L CB -1.210 40.475 42.059 -0.624 0.000 0.889 205 L HN 0.078 nan 8.230 nan 0.000 0.433 206 R N -0.598 119.835 120.500 -0.112 0.000 2.264 206 R HA -0.322 4.018 4.340 -0.000 0.000 0.223 206 R C 2.291 178.622 176.300 0.052 0.000 1.090 206 R CA 2.575 58.659 56.100 -0.025 0.000 0.857 206 R CB -0.820 29.476 30.300 -0.007 0.000 0.835 206 R HN 0.509 nan 8.270 nan 0.000 0.428 207 Q N -1.575 118.268 119.800 0.070 0.000 2.293 207 Q HA -0.350 3.990 4.340 -0.000 0.000 0.218 207 Q C 1.957 178.042 176.000 0.142 0.000 1.015 207 Q CA 2.450 58.309 55.803 0.093 0.000 0.941 207 Q CB -0.318 28.477 28.738 0.096 0.000 0.979 207 Q HN 0.562 nan 8.270 nan 0.000 0.416 208 H N -1.132 117.991 119.070 0.088 0.000 2.395 208 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 208 H C 1.650 177.137 175.328 0.265 0.000 1.070 208 H CA 1.293 57.449 56.048 0.180 0.000 1.356 208 H CB 0.140 30.005 29.762 0.172 0.000 1.401 208 H HN 0.189 nan 8.280 nan 0.000 0.524 209 L N -0.469 120.952 121.223 0.330 0.000 2.023 209 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 209 L C 2.344 179.367 176.870 0.254 0.000 1.073 209 L CA 0.512 55.523 54.840 0.283 0.000 0.745 209 L CB -0.439 41.693 42.059 0.123 0.000 0.900 209 L HN 0.278 nan 8.230 nan 0.000 0.435 210 L N 0.392 121.705 121.223 0.150 0.000 2.013 210 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 210 L C 2.680 179.586 176.870 0.060 0.000 1.073 210 L CA 1.758 56.656 54.840 0.097 0.000 0.753 210 L CB -0.723 41.368 42.059 0.054 0.000 0.890 210 L HN 0.169 nan 8.230 nan 0.000 0.432 211 R N -2.243 118.263 120.500 0.009 0.000 2.316 211 R HA -0.231 4.109 4.340 -0.000 0.000 0.232 211 R C 1.029 177.147 176.300 -0.302 0.000 1.137 211 R CA 1.685 57.685 56.100 -0.166 0.000 1.012 211 R CB -0.277 29.878 30.300 -0.242 0.000 0.859 211 R HN 0.526 nan 8.270 nan 0.000 0.474 212 W N -1.783 119.503 121.300 -0.023 0.000 2.684 212 W HA 0.311 4.971 4.660 -0.001 0.000 0.381 212 W C 0.912 177.454 176.519 0.038 0.000 0.975 212 W CA 0.170 57.516 57.345 0.000 0.000 1.789 212 W CB 1.408 30.875 29.460 0.011 0.000 1.161 212 W HN 0.237 nan 8.180 nan 0.000 0.564 213 G N 0.644 109.593 108.800 0.248 0.000 2.194 213 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.236 213 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.236 213 G C -0.225 174.781 174.900 0.177 0.000 0.987 213 G CA -0.271 44.945 45.100 0.194 0.000 0.635 213 G HN 0.065 nan 8.290 nan 0.000 0.520 214 L N 2.578 123.912 121.223 0.184 0.000 2.264 214 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 214 L C 1.165 178.095 176.870 0.100 0.000 1.039 214 L CA -0.116 54.815 54.840 0.152 0.000 0.829 214 L CB 1.532 43.692 42.059 0.169 0.000 1.211 214 L HN 0.323 nan 8.230 nan 0.000 0.427 215 T N 0.553 115.152 114.554 0.075 0.000 2.813 215 T HA 0.565 4.914 4.350 -0.000 0.000 0.297 215 T C 0.240 174.957 174.700 0.029 0.000 1.036 215 T CA -0.042 62.082 62.100 0.040 0.000 1.044 215 T CB 1.127 70.009 68.868 0.024 0.000 0.993 215 T HN 0.617 nan 8.240 nan 0.000 0.535 216 T N 1.977 116.535 114.554 0.006 0.000 2.665 216 T HA 0.593 4.943 4.350 -0.000 0.000 0.303 216 T C -2.871 171.818 174.700 -0.019 0.000 1.334 216 T CA -0.899 61.202 62.100 0.002 0.000 1.011 216 T CB 1.694 70.565 68.868 0.005 0.000 1.573 216 T HN 0.676 nan 8.240 nan 0.000 0.492 217 P HA 0.546 nan 4.420 nan 0.000 0.296 217 P C -1.236 176.082 177.300 0.030 0.000 1.301 217 P CA -0.598 62.504 63.100 0.004 0.000 0.862 217 P CB 0.729 32.481 31.700 0.086 0.000 1.046 218 D N 1.654 122.069 120.400 0.025 0.000 2.360 218 D HA 0.049 4.689 4.640 -0.000 0.000 0.242 218 D C 1.276 177.678 176.300 0.170 0.000 1.184 218 D CA -0.145 53.914 54.000 0.099 0.000 0.930 218 D CB 0.762 41.656 40.800 0.157 0.000 1.161 218 D HN 0.155 nan 8.370 nan 0.000 0.447 219 K N 0.384 120.857 120.400 0.123 0.000 2.218 219 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 219 K C 1.694 178.362 176.600 0.113 0.000 1.046 219 K CA 1.068 57.418 56.287 0.104 0.000 0.933 219 K CB 0.031 32.576 32.500 0.075 0.000 0.728 219 K HN 0.257 nan 8.250 nan 0.000 0.454 220 K N -0.298 120.198 120.400 0.160 0.000 2.217 220 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 220 K C 1.348 177.868 176.600 -0.133 0.000 1.051 220 K CA 1.208 57.501 56.287 0.011 0.000 0.952 220 K CB 0.108 32.593 32.500 -0.025 0.000 0.736 220 K HN 0.488 nan 8.250 nan 0.000 0.453 221 H N -0.774 118.321 119.070 0.041 0.000 2.506 221 H HA 0.092 4.647 4.556 -0.001 0.000 0.289 221 H C 0.276 175.641 175.328 0.062 0.000 1.009 221 H CA -0.318 55.757 56.048 0.046 0.000 1.303 221 H CB 0.214 29.999 29.762 0.038 0.000 1.453 221 H HN 0.130 nan 8.280 nan 0.000 0.526 222 Q N 3.474 123.387 119.800 0.188 0.000 2.436 222 Q HA -0.060 4.280 4.340 -0.000 0.000 0.326 222 Q C 0.060 176.155 176.000 0.158 0.000 1.079 222 Q CA 0.482 56.374 55.803 0.149 0.000 1.049 222 Q CB 0.564 29.378 28.738 0.126 0.000 1.047 222 Q HN 0.366 nan 8.270 nan 0.000 0.386 223 K N 2.630 123.144 120.400 0.190 0.000 2.187 223 K HA 0.107 4.427 4.320 -0.000 0.000 0.247 223 K C 0.070 176.830 176.600 0.267 0.000 1.019 223 K CA -0.055 56.360 56.287 0.214 0.000 0.893 223 K CB 0.327 32.984 32.500 0.261 0.000 1.025 223 K HN 0.603 nan 8.250 nan 0.000 0.500 224 E N -0.558 119.728 120.200 0.144 0.000 2.343 224 E HA 0.393 4.743 4.350 -0.000 0.000 0.270 224 E C -2.847 173.546 176.600 -0.344 0.000 0.895 224 E CA -2.650 53.740 56.400 -0.017 0.000 0.767 224 E CB 1.196 30.892 29.700 -0.007 0.000 1.248 224 E HN 0.169 nan 8.360 nan 0.000 0.440 225 P HA 0.045 nan 4.420 nan 0.000 0.264 225 P C -2.217 174.787 177.300 -0.493 0.000 1.179 225 P CA -0.499 62.029 63.100 -0.954 0.000 0.763 225 P CB -0.340 30.971 31.700 -0.649 0.000 0.806 226 P HA 0.223 nan 4.420 nan 0.000 0.279 226 P C -0.961 176.109 177.300 -0.384 0.000 1.239 226 P CA -0.182 62.521 63.100 -0.661 0.000 0.789 226 P CB 0.420 31.642 31.700 -0.796 0.000 0.933 227 F N 1.619 121.541 119.950 -0.047 0.000 2.421 227 F HA 0.189 4.716 4.527 -0.001 0.000 0.358 227 F C 1.046 176.921 175.800 0.124 0.000 1.115 227 F CA -0.511 57.509 58.000 0.033 0.000 1.160 227 F CB 0.332 39.324 39.000 -0.013 0.000 1.123 227 F HN 0.007 nan 8.300 nan 0.000 0.508 228 L N 4.225 125.630 121.223 0.303 0.000 2.395 228 L HA 0.062 4.402 4.340 -0.000 0.000 0.268 228 L C -0.683 176.400 176.870 0.354 0.000 1.223 228 L CA 0.015 55.022 54.840 0.278 0.000 1.093 228 L CB -0.477 41.688 42.059 0.178 0.000 1.349 228 L HN 0.767 nan 8.230 nan 0.000 0.427 229 W N 5.276 126.692 121.300 0.193 0.000 2.520 229 W HA 0.386 5.048 4.660 0.002 0.000 0.323 229 W C 0.581 177.220 176.519 0.199 0.000 1.062 229 W CA -1.011 56.424 57.345 0.150 0.000 1.215 229 W CB 1.202 30.680 29.460 0.029 0.000 1.340 229 W HN 0.405 nan 8.180 nan 0.000 0.516 230 M N 6.393 125.698 119.600 -0.492 0.000 2.140 230 M HA -0.185 4.295 4.480 -0.000 0.000 0.191 230 M C 1.168 177.250 176.300 -0.363 0.000 0.454 230 M CA 1.996 56.861 55.300 -0.725 0.000 0.403 230 M CB -1.094 30.464 32.600 -1.737 0.000 1.031 230 M HN 1.234 nan 8.290 nan 0.000 0.937 231 G N -1.779 106.892 108.800 -0.215 0.000 2.162 231 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 231 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 231 G C -0.173 174.810 174.900 0.138 0.000 0.976 231 G CA 0.436 45.408 45.100 -0.213 0.000 0.655 231 G HN 0.686 nan 8.290 nan 0.000 0.533 232 Y N -0.769 119.752 120.300 0.368 0.000 2.602 232 Y HA 0.663 5.213 4.550 0.001 0.000 0.342 232 Y C 0.267 176.403 175.900 0.395 0.000 1.029 232 Y CA -1.016 57.355 58.100 0.452 0.000 1.080 232 Y CB 1.704 40.463 38.460 0.498 0.000 1.284 232 Y HN 0.074 nan 8.280 nan 0.000 0.485 233 E N 2.151 122.715 120.200 0.607 0.000 2.149 233 E HA 0.448 4.798 4.350 -0.000 0.000 0.255 233 E C -1.935 174.947 176.600 0.469 0.000 0.888 233 E CA -0.319 56.346 56.400 0.440 0.000 0.742 233 E CB 0.454 30.391 29.700 0.395 0.000 1.164 233 E HN 0.516 nan 8.360 nan 0.000 0.422 234 L N 5.282 126.725 121.223 0.366 0.000 2.272 234 L HA 0.446 4.785 4.340 -0.000 0.000 0.289 234 L C 0.340 177.309 176.870 0.164 0.000 1.032 234 L CA -0.685 54.388 54.840 0.388 0.000 0.810 234 L CB 0.831 43.108 42.059 0.363 0.000 1.205 234 L HN 0.517 nan 8.230 nan 0.000 0.422 235 H N 3.586 122.797 119.070 0.234 0.000 2.630 235 H HA 0.299 4.854 4.556 -0.002 0.000 0.343 235 H C -1.603 173.871 175.328 0.244 0.000 1.232 235 H CA -1.772 54.338 56.048 0.102 0.000 1.294 235 H CB 1.804 31.594 29.762 0.046 0.000 1.746 235 H HN 0.366 nan 8.280 nan 0.000 0.593 236 P HA -0.054 nan 4.420 nan 0.000 0.225 236 P C 0.348 177.875 177.300 0.379 0.000 1.156 236 P CA 1.221 64.469 63.100 0.246 0.000 0.787 236 P CB 0.575 32.355 31.700 0.133 0.000 0.802 237 D N -0.596 120.029 120.400 0.375 0.000 2.469 237 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 237 D C 0.454 176.837 176.300 0.138 0.000 1.135 237 D CA 0.463 54.651 54.000 0.313 0.000 0.834 237 D CB 0.843 41.719 40.800 0.127 0.000 1.009 237 D HN 0.400 nan 8.370 nan 0.000 0.507 238 K N -0.050 120.387 120.400 0.063 0.000 2.578 238 K HA 0.412 4.731 4.320 -0.000 0.000 0.269 238 K C -1.174 175.432 176.600 0.010 0.000 0.941 238 K CA -1.164 54.999 56.287 -0.207 0.000 0.847 238 K CB 1.626 33.969 32.500 -0.262 0.000 1.397 238 K HN -0.089 nan 8.250 nan 0.000 0.422 239 W N 0.588 121.780 121.300 -0.180 0.000 2.929 239 W HA 0.823 5.482 4.660 -0.003 0.000 0.345 239 W C -1.330 175.294 176.519 0.174 0.000 1.151 239 W CA -0.983 56.412 57.345 0.083 0.000 1.111 239 W CB 1.377 30.825 29.460 -0.021 0.000 1.449 239 W HN 0.802 nan 8.180 nan 0.000 0.572 240 T N -0.704 114.012 114.554 0.270 0.000 2.711 240 T HA 0.382 4.732 4.350 -0.000 0.000 0.302 240 T C -1.526 173.446 174.700 0.452 0.000 1.373 240 T CA -0.369 61.719 62.100 -0.021 0.000 1.000 240 T CB 1.642 70.476 68.868 -0.058 0.000 1.483 240 T HN 0.473 nan 8.240 nan 0.000 0.499 241 V N 1.856 121.946 119.914 0.295 0.000 2.881 241 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 241 V C 0.519 176.813 176.094 0.334 0.000 1.070 241 V CA -0.177 62.315 62.300 0.320 0.000 1.074 241 V CB 1.443 33.268 31.823 0.003 0.000 1.012 241 V HN 0.963 nan 8.190 nan 0.000 0.482 242 Q N 5.438 125.471 119.800 0.388 0.000 2.352 242 Q HA 0.253 4.593 4.340 -0.000 0.000 0.260 242 Q C -2.214 173.890 176.000 0.173 0.000 0.976 242 Q CA -1.283 54.676 55.803 0.260 0.000 0.881 242 Q CB 0.803 29.659 28.738 0.197 0.000 1.235 242 Q HN 0.510 nan 8.270 nan 0.000 0.419 243 P HA -0.210 nan 4.420 nan 0.000 0.238 243 P C -1.041 176.280 177.300 0.035 0.000 1.066 243 P CA 1.260 64.400 63.100 0.067 0.000 0.836 243 P CB -0.360 31.377 31.700 0.062 0.000 0.743 244 I N 3.081 123.649 120.570 -0.003 0.000 2.428 244 I HA 0.388 4.558 4.170 -0.000 0.000 0.296 244 I C 0.463 176.560 176.117 -0.032 0.000 0.985 244 I CA -1.059 60.226 61.300 -0.025 0.000 1.260 244 I CB 1.742 39.706 38.000 -0.060 0.000 1.389 244 I HN -0.011 nan 8.210 nan 0.000 0.484 245 V N 5.288 125.194 119.914 -0.014 0.000 2.532 245 V HA 0.330 4.450 4.120 -0.000 0.000 0.294 245 V C -0.380 175.727 176.094 0.022 0.000 1.036 245 V CA -0.727 61.572 62.300 -0.002 0.000 0.876 245 V CB 1.536 33.361 31.823 0.003 0.000 1.012 245 V HN 0.429 nan 8.190 nan 0.000 0.432 246 L N 4.720 125.963 121.223 0.034 0.000 2.278 246 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 246 L C -2.025 174.921 176.870 0.125 0.000 1.072 246 L CA -1.115 53.780 54.840 0.092 0.000 0.819 246 L CB 0.463 42.568 42.059 0.077 0.000 1.176 246 L HN 0.399 nan 8.230 nan 0.000 0.435 247 P HA -0.063 nan 4.420 nan 0.000 0.263 247 P C 0.150 177.493 177.300 0.071 0.000 1.168 247 P CA 0.348 63.486 63.100 0.063 0.000 0.759 247 P CB 0.597 32.292 31.700 -0.008 0.000 0.782 248 E N 1.838 122.030 120.200 -0.014 0.000 2.354 248 E HA 0.081 4.431 4.350 -0.000 0.000 0.260 248 E C 0.052 176.593 176.600 -0.098 0.000 1.405 248 E CA -0.139 56.260 56.400 -0.003 0.000 1.728 248 E CB -0.517 29.180 29.700 -0.006 0.000 1.471 248 E HN 0.166 nan 8.360 nan 0.000 0.441 249 K N 1.295 121.538 120.400 -0.261 0.000 2.205 249 K HA 0.083 4.403 4.320 -0.000 0.000 0.279 249 K C -0.681 175.699 176.600 -0.367 0.000 1.027 249 K CA -0.500 55.504 56.287 -0.473 0.000 0.932 249 K CB 0.635 32.525 32.500 -1.018 0.000 1.032 249 K HN 0.114 nan 8.250 nan 0.000 0.466 250 D N 2.911 123.159 120.400 -0.253 0.000 2.485 250 D HA 0.150 4.789 4.640 -0.000 0.000 0.229 250 D C -1.327 174.878 176.300 -0.159 0.000 1.101 250 D CA -0.474 53.447 54.000 -0.132 0.000 0.906 250 D CB 0.424 41.195 40.800 -0.048 0.000 1.019 250 D HN 0.572 nan 8.370 nan 0.000 0.516 251 S N 0.791 116.385 115.700 -0.177 0.000 2.663 251 S HA -0.096 4.373 4.470 -0.000 0.000 0.854 251 S C -1.414 173.021 174.600 -0.276 0.000 0.745 251 S CA -1.027 57.110 58.200 -0.105 0.000 1.605 251 S CB -1.804 61.361 63.200 -0.059 0.000 1.155 251 S HN 0.437 nan 8.310 nan 0.000 0.330 252 W N 3.495 124.788 121.300 -0.011 0.000 2.335 252 W HA 0.599 5.258 4.660 -0.001 0.000 0.307 252 W C 1.142 177.654 176.519 -0.011 0.000 1.117 252 W CA 0.374 57.712 57.345 -0.012 0.000 1.228 252 W CB 1.693 31.146 29.460 -0.013 0.000 1.240 252 W HN 0.915 nan 8.180 nan 0.000 0.468 253 T N 0.234 114.876 114.554 0.145 0.000 2.913 253 T HA 0.198 4.548 4.350 -0.000 0.000 0.287 253 T C 1.022 175.799 174.700 0.128 0.000 1.008 253 T CA -0.672 61.486 62.100 0.096 0.000 1.067 253 T CB 1.286 70.170 68.868 0.026 0.000 0.996 253 T HN 0.254 nan 8.240 nan 0.000 0.513 254 V N 3.350 123.314 119.914 0.084 0.000 2.278 254 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 254 V C 2.661 178.795 176.094 0.067 0.000 1.062 254 V CA 2.605 64.945 62.300 0.068 0.000 1.038 254 V CB -1.780 30.068 31.823 0.041 0.000 0.646 254 V HN 1.028 nan 8.190 nan 0.000 0.447 255 N N 1.809 120.542 118.700 0.054 0.000 2.002 255 N HA -0.283 4.457 4.740 -0.000 0.000 0.199 255 N C 1.531 177.086 175.510 0.075 0.000 1.067 255 N CA 2.286 55.363 53.050 0.045 0.000 0.870 255 N CB -0.603 37.900 38.487 0.027 0.000 1.073 255 N HN 0.664 nan 8.380 nan 0.000 0.432 256 D N -0.575 119.885 120.400 0.100 0.000 2.362 256 D HA -0.188 4.452 4.640 -0.000 0.000 0.215 256 D C 1.791 178.270 176.300 0.299 0.000 0.978 256 D CA 0.820 54.922 54.000 0.171 0.000 0.921 256 D CB -0.392 40.476 40.800 0.114 0.000 0.895 256 D HN 0.509 nan 8.370 nan 0.000 0.494 257 I N -0.021 120.681 120.570 0.219 0.000 2.731 257 I HA -0.106 4.064 4.170 -0.000 0.000 0.260 257 I C 2.689 178.836 176.117 0.051 0.000 1.138 257 I CA 0.524 61.895 61.300 0.120 0.000 1.461 257 I CB -0.021 38.014 38.000 0.058 0.000 1.128 257 I HN -0.158 nan 8.210 nan 0.000 0.438 258 Q N 0.484 120.317 119.800 0.055 0.000 2.084 258 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 258 Q C 1.988 178.005 176.000 0.029 0.000 0.978 258 Q CA 1.394 57.215 55.803 0.029 0.000 0.844 258 Q CB 0.008 28.760 28.738 0.024 0.000 0.898 258 Q HN 0.451 nan 8.270 nan 0.000 0.426 259 K N 0.059 120.486 120.400 0.045 0.000 2.148 259 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 259 K C 1.945 178.570 176.600 0.041 0.000 1.050 259 K CA 0.693 56.999 56.287 0.033 0.000 0.942 259 K CB -0.072 32.448 32.500 0.033 0.000 0.724 259 K HN 0.090 nan 8.250 nan 0.000 0.446 260 L N 1.146 122.407 121.223 0.063 0.000 2.044 260 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 260 L C 2.113 178.984 176.870 0.001 0.000 1.075 260 L CA 1.231 56.095 54.840 0.039 0.000 0.747 260 L CB -0.186 41.874 42.059 0.002 0.000 0.903 260 L HN -0.132 nan 8.230 nan 0.000 0.435 261 V N -0.410 119.499 119.914 -0.007 0.000 2.913 261 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 261 V C 2.262 178.367 176.094 0.018 0.000 1.098 261 V CA 1.477 63.771 62.300 -0.010 0.000 1.121 261 V CB -1.069 30.743 31.823 -0.018 0.000 0.714 261 V HN 0.612 nan 8.190 nan 0.000 0.487 262 G N -0.811 108.004 108.800 0.026 0.000 2.447 262 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.211 262 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.211 262 G C 1.601 176.549 174.900 0.080 0.000 1.184 262 G CA 0.024 45.148 45.100 0.041 0.000 0.813 262 G HN 0.274 nan 8.290 nan 0.000 0.540 263 K N 0.486 120.920 120.400 0.057 0.000 2.103 263 K HA 0.112 4.432 4.320 -0.000 0.000 0.207 263 K C 2.414 179.078 176.600 0.108 0.000 1.048 263 K CA 0.500 56.840 56.287 0.088 0.000 0.930 263 K CB -0.642 31.880 32.500 0.037 0.000 0.716 263 K HN 0.301 nan 8.250 nan 0.000 0.444 264 L N 1.074 122.327 121.223 0.051 0.000 2.201 264 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 264 L C 1.380 178.272 176.870 0.037 0.000 1.105 264 L CA 0.941 55.790 54.840 0.016 0.000 0.775 264 L CB -0.189 41.861 42.059 -0.015 0.000 0.913 264 L HN 0.169 nan 8.230 nan 0.000 0.440 265 N N -1.499 117.251 118.700 0.082 0.000 2.392 265 N HA -0.133 4.607 4.740 -0.000 0.000 0.177 265 N C 1.350 176.948 175.510 0.147 0.000 1.066 265 N CA 0.443 53.551 53.050 0.098 0.000 0.895 265 N CB 0.044 38.598 38.487 0.112 0.000 0.988 265 N HN 0.446 nan 8.380 nan 0.000 0.457 266 W N 1.648 122.940 121.300 -0.014 0.000 2.452 266 W HA 0.001 4.661 4.660 -0.000 0.000 0.313 266 W C 1.857 178.388 176.519 0.019 0.000 1.176 266 W CA 1.334 58.668 57.345 -0.018 0.000 1.350 266 W CB -0.069 29.348 29.460 -0.072 0.000 1.148 266 W HN 0.039 nan 8.180 nan 0.000 0.498 267 A N 0.647 123.446 122.820 -0.034 0.000 1.940 267 A HA -0.294 4.025 4.320 -0.000 0.000 0.219 267 A C 1.996 179.556 177.584 -0.040 0.000 1.176 267 A CA 2.493 54.453 52.037 -0.130 0.000 0.631 267 A CB -1.479 17.380 19.000 -0.235 0.000 0.814 267 A HN 0.403 nan 8.150 nan 0.000 0.446 268 S N -0.590 115.099 115.700 -0.019 0.000 2.434 268 S HA -0.365 4.105 4.470 -0.000 0.000 0.243 268 S C 1.976 176.574 174.600 -0.003 0.000 1.045 268 S CA 2.141 60.345 58.200 0.006 0.000 1.019 268 S CB -0.502 62.708 63.200 0.017 0.000 0.811 268 S HN 0.699 nan 8.310 nan 0.000 0.485 269 Q N -1.023 118.767 119.800 -0.016 0.000 2.369 269 Q HA 0.122 4.461 4.340 -0.000 0.000 0.206 269 Q C 1.476 177.549 176.000 0.123 0.000 0.963 269 Q CA 1.296 57.134 55.803 0.059 0.000 0.894 269 Q CB 0.078 28.845 28.738 0.048 0.000 0.965 269 Q HN 0.719 nan 8.270 nan 0.000 0.475 270 I N -2.267 118.323 120.570 0.033 0.000 4.983 270 I HA 0.073 4.243 4.170 -0.000 0.000 0.346 270 I C -1.043 174.956 176.117 -0.197 0.000 1.261 270 I CA -0.084 61.138 61.300 -0.130 0.000 1.406 270 I CB 0.924 38.691 38.000 -0.388 0.000 1.529 270 I HN -0.109 nan 8.210 nan 0.000 0.524 271 Y N 5.264 125.471 120.300 -0.155 0.000 2.595 271 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 271 Y C -2.086 173.747 175.900 -0.112 0.000 1.025 271 Y CA -2.365 55.655 58.100 -0.133 0.000 1.295 271 Y CB 0.315 38.708 38.460 -0.112 0.000 1.147 271 Y HN 0.072 nan 8.280 nan 0.000 0.515 272 P HA 0.209 nan 4.420 nan 0.000 0.275 272 P C 0.730 178.007 177.300 -0.038 0.000 1.228 272 P CA 0.852 63.907 63.100 -0.075 0.000 0.786 272 P CB 1.934 33.572 31.700 -0.103 0.000 0.927 273 G N 2.390 111.172 108.800 -0.031 0.000 2.792 273 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 273 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 273 G C 0.077 174.968 174.900 -0.015 0.000 1.322 273 G CA -0.155 44.931 45.100 -0.024 0.000 0.910 273 G HN 0.531 nan 8.290 nan 0.000 0.535 274 I N 3.204 123.777 120.570 0.003 0.000 3.396 274 I HA -0.010 4.160 4.170 -0.000 0.000 0.356 274 I C 0.777 176.884 176.117 -0.018 0.000 1.198 274 I CA 1.392 62.689 61.300 -0.004 0.000 1.512 274 I CB 0.247 38.251 38.000 0.007 0.000 1.283 274 I HN 0.294 nan 8.210 nan 0.000 0.480 275 K N 5.498 125.879 120.400 -0.032 0.000 2.328 275 K HA 0.664 4.984 4.320 -0.000 0.000 0.246 275 K C -0.127 176.445 176.600 -0.048 0.000 0.955 275 K CA -0.819 55.443 56.287 -0.041 0.000 0.817 275 K CB 2.794 35.261 32.500 -0.055 0.000 1.208 275 K HN 0.293 nan 8.250 nan 0.000 0.432 276 V N 1.414 121.300 119.914 -0.048 0.000 3.509 276 V HA 0.001 4.121 4.120 -0.000 0.000 0.286 276 V C 1.670 177.730 176.094 -0.056 0.000 1.618 276 V CA 0.129 62.398 62.300 -0.052 0.000 1.088 276 V CB 0.357 32.161 31.823 -0.032 0.000 0.909 276 V HN 0.802 nan 8.190 nan 0.000 0.429 277 R N 0.175 120.641 120.500 -0.057 0.000 2.096 277 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 277 R C 1.988 178.252 176.300 -0.060 0.000 1.127 277 R CA 2.171 58.237 56.100 -0.057 0.000 0.968 277 R CB 0.101 30.364 30.300 -0.060 0.000 0.861 277 R HN 0.399 nan 8.270 nan 0.000 0.440 278 Q N 0.162 119.920 119.800 -0.070 0.000 2.187 278 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 278 Q C 1.871 177.818 176.000 -0.087 0.000 0.957 278 Q CA 1.219 56.977 55.803 -0.075 0.000 0.857 278 Q CB 0.153 28.843 28.738 -0.080 0.000 0.929 278 Q HN 0.427 nan 8.270 nan 0.000 0.453 279 L N -1.644 119.518 121.223 -0.102 0.000 2.270 279 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 279 L C 2.168 178.987 176.870 -0.086 0.000 1.104 279 L CA 0.268 55.033 54.840 -0.124 0.000 0.804 279 L CB -0.293 41.670 42.059 -0.160 0.000 0.937 279 L HN 0.189 nan 8.230 nan 0.000 0.450 280 C N 0.147 119.408 119.300 -0.065 0.000 2.468 280 C HA -0.038 4.421 4.460 -0.000 0.000 0.277 280 C C 2.764 177.731 174.990 -0.039 0.000 1.400 280 C CA 0.436 59.427 59.018 -0.045 0.000 1.770 280 C CB -0.530 27.187 27.740 -0.037 0.000 1.905 280 C HN 0.368 nan 8.230 nan 0.000 0.519 281 K N 0.596 120.969 120.400 -0.044 0.000 2.155 281 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 281 K C 1.778 178.361 176.600 -0.029 0.000 1.052 281 K CA 0.958 57.224 56.287 -0.034 0.000 0.948 281 K CB -0.275 32.204 32.500 -0.036 0.000 0.728 281 K HN 0.527 nan 8.250 nan 0.000 0.448 282 L N 0.838 122.039 121.223 -0.037 0.000 2.079 282 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 282 L C 1.180 178.042 176.870 -0.015 0.000 1.081 282 L CA 0.731 55.554 54.840 -0.028 0.000 0.752 282 L CB -0.480 41.553 42.059 -0.044 0.000 0.896 282 L HN 0.091 nan 8.230 nan 0.000 0.433 283 L N 1.374 122.587 121.223 -0.017 0.000 2.400 283 L HA 0.025 4.364 4.340 -0.000 0.000 0.262 283 L C 0.475 177.342 176.870 -0.004 0.000 1.309 283 L CA 0.250 55.086 54.840 -0.007 0.000 1.186 283 L CB -0.368 41.686 42.059 -0.007 0.000 1.375 283 L HN 0.111 nan 8.230 nan 0.000 0.433 284 R N 1.422 121.921 120.500 -0.001 0.000 2.640 284 R HA 0.287 4.627 4.340 -0.000 0.000 0.240 284 R C 0.252 176.554 176.300 0.004 0.000 1.519 284 R CA -0.187 55.913 56.100 -0.000 0.000 1.570 284 R CB 0.118 30.416 30.300 -0.003 0.000 1.446 284 R HN 0.360 nan 8.270 nan 0.000 0.738 285 G N 0.707 109.511 108.800 0.006 0.000 2.846 285 G HA2 0.180 4.140 3.960 -0.000 0.000 0.257 285 G HA3 0.180 4.140 3.960 -0.000 0.000 0.257 285 G C 0.345 175.249 174.900 0.007 0.000 1.253 285 G CA 0.795 45.900 45.100 0.008 0.000 0.918 285 G HN 1.161 nan 8.290 nan 0.000 0.597 286 T N -2.595 111.964 114.554 0.008 0.000 14.137 286 T HA -0.286 4.064 4.350 -0.000 0.000 0.419 286 T C 0.615 175.320 174.700 0.009 0.000 1.441 286 T CA 1.994 64.100 62.100 0.009 0.000 2.333 286 T CB -1.362 67.512 68.868 0.011 0.000 2.760 286 T HN 1.605 nan 8.240 nan 0.000 0.269 287 K N 0.063 120.469 120.400 0.011 0.000 5.764 287 K HA 0.460 4.780 4.320 -0.000 0.000 0.787 287 K C -1.279 175.329 176.600 0.013 0.000 0.883 287 K CA -0.020 56.274 56.287 0.011 0.000 1.093 287 K CB -0.534 31.972 32.500 0.009 0.000 2.118 287 K HN 2.517 nan 8.250 nan 0.000 1.073 288 A N 0.870 123.696 122.820 0.011 0.000 1.997 288 A HA -0.095 4.225 4.320 -0.000 0.000 0.385 288 A C 0.673 178.266 177.584 0.014 0.000 0.995 288 A CA 0.873 52.917 52.037 0.011 0.000 0.566 288 A CB -2.293 16.714 19.000 0.011 0.000 2.157 288 A HN 0.662 nan 8.150 nan 0.000 0.333 289 L N 1.057 122.287 121.223 0.011 0.000 2.042 289 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 289 L C 2.232 179.110 176.870 0.013 0.000 1.076 289 L CA 2.293 57.141 54.840 0.013 0.000 0.749 289 L CB -1.184 40.879 42.059 0.007 0.000 0.893 289 L HN 0.833 nan 8.230 nan 0.000 0.432 290 T N -1.879 112.679 114.554 0.006 0.000 3.160 290 T HA -0.021 4.329 4.350 -0.000 0.000 0.257 290 T C 0.683 175.387 174.700 0.006 0.000 1.147 290 T CA 0.045 62.146 62.100 0.001 0.000 1.064 290 T CB -0.478 68.387 68.868 -0.005 0.000 0.949 290 T HN 0.357 nan 8.240 nan 0.000 0.526 291 E N 2.638 122.846 120.200 0.015 0.000 1.944 291 E HA 0.250 4.600 4.350 -0.000 0.000 0.272 291 E C 0.025 176.645 176.600 0.033 0.000 1.195 291 E CA -0.466 55.946 56.400 0.020 0.000 0.926 291 E CB 0.342 30.055 29.700 0.021 0.000 1.051 291 E HN 0.303 nan 8.360 nan 0.000 0.404 292 V N 5.477 125.408 119.914 0.028 0.000 2.479 292 V HA 0.274 4.394 4.120 -0.000 0.000 0.281 292 V C -0.177 175.953 176.094 0.060 0.000 1.031 292 V CA -0.161 62.167 62.300 0.046 0.000 1.038 292 V CB 0.560 32.394 31.823 0.018 0.000 0.981 292 V HN 0.643 nan 8.190 nan 0.000 0.478 293 I N 8.203 128.829 120.570 0.094 0.000 2.530 293 I HA 0.624 4.793 4.170 -0.000 0.000 0.297 293 I C -2.204 173.975 176.117 0.104 0.000 1.011 293 I CA -2.717 58.631 61.300 0.079 0.000 1.107 293 I CB 2.735 40.771 38.000 0.061 0.000 1.285 293 I HN 0.620 nan 8.210 nan 0.000 0.436 294 P HA 0.165 nan 4.420 nan 0.000 0.276 294 P C -1.197 176.127 177.300 0.039 0.000 1.243 294 P CA -0.235 62.904 63.100 0.065 0.000 0.768 294 P CB 0.672 32.395 31.700 0.039 0.000 0.856 295 L N 2.697 123.943 121.223 0.038 0.000 2.319 295 L HA 0.250 4.590 4.340 -0.000 0.000 0.280 295 L C 1.604 178.454 176.870 -0.033 0.000 1.099 295 L CA 0.279 55.098 54.840 -0.035 0.000 0.828 295 L CB -0.167 41.837 42.059 -0.091 0.000 1.150 295 L HN 0.349 nan 8.230 nan 0.000 0.442 296 T N 0.717 115.243 114.554 -0.048 0.000 2.791 296 T HA -0.048 4.302 4.350 -0.000 0.000 0.323 296 T C 1.240 175.914 174.700 -0.043 0.000 1.082 296 T CA -0.180 61.897 62.100 -0.039 0.000 1.084 296 T CB 0.695 69.537 68.868 -0.044 0.000 0.992 296 T HN 0.783 nan 8.240 nan 0.000 0.547 297 E N 1.396 121.576 120.200 -0.033 0.000 2.106 297 E HA -0.078 4.271 4.350 -0.000 0.000 0.192 297 E C 1.935 178.508 176.600 -0.045 0.000 0.984 297 E CA 1.492 57.872 56.400 -0.033 0.000 0.806 297 E CB -0.176 29.509 29.700 -0.025 0.000 0.750 297 E HN 0.681 nan 8.360 nan 0.000 0.458 298 E N 0.207 120.378 120.200 -0.048 0.000 2.118 298 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 298 E C 1.885 178.441 176.600 -0.072 0.000 0.992 298 E CA 1.435 57.801 56.400 -0.056 0.000 0.804 298 E CB -0.467 29.200 29.700 -0.054 0.000 0.741 298 E HN 0.353 nan 8.360 nan 0.000 0.458 299 A N 1.449 124.218 122.820 -0.085 0.000 1.841 299 A HA -0.220 4.100 4.320 -0.000 0.000 0.214 299 A C 1.973 179.478 177.584 -0.132 0.000 1.195 299 A CA 1.516 53.481 52.037 -0.121 0.000 0.611 299 A CB -0.495 18.419 19.000 -0.144 0.000 0.835 299 A HN 0.179 nan 8.150 nan 0.000 0.443 300 E N -0.167 119.966 120.200 -0.111 0.000 2.219 300 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 300 E C 1.722 178.279 176.600 -0.072 0.000 0.998 300 E CA 0.727 57.072 56.400 -0.091 0.000 0.818 300 E CB -0.299 29.372 29.700 -0.048 0.000 0.741 300 E HN 0.416 nan 8.360 nan 0.000 0.477 301 L N 1.016 122.198 121.223 -0.068 0.000 2.179 301 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 301 L C 2.081 178.913 176.870 -0.064 0.000 1.096 301 L CA 1.366 56.172 54.840 -0.057 0.000 0.779 301 L CB -0.540 41.488 42.059 -0.052 0.000 0.922 301 L HN 0.127 nan 8.230 nan 0.000 0.443 302 E N -0.566 119.586 120.200 -0.081 0.000 2.011 302 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 302 E C 1.940 178.488 176.600 -0.086 0.000 0.980 302 E CA 0.608 56.958 56.400 -0.083 0.000 0.814 302 E CB -0.116 29.526 29.700 -0.097 0.000 0.775 302 E HN 0.145 nan 8.360 nan 0.000 0.454 303 L N 1.241 122.393 121.223 -0.117 0.000 2.171 303 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 303 L C 1.956 178.782 176.870 -0.074 0.000 1.084 303 L CA 2.278 57.043 54.840 -0.124 0.000 0.771 303 L CB -0.671 41.270 42.059 -0.195 0.000 0.890 303 L HN 0.146 nan 8.230 nan 0.000 0.437 304 A N -1.401 121.383 122.820 -0.060 0.000 1.898 304 A HA -0.136 4.183 4.320 -0.000 0.000 0.214 304 A C 2.271 179.836 177.584 -0.032 0.000 1.183 304 A CA 1.226 53.242 52.037 -0.036 0.000 0.622 304 A CB -0.551 18.431 19.000 -0.031 0.000 0.824 304 A HN 0.552 nan 8.150 nan 0.000 0.444 305 E N -0.010 120.167 120.200 -0.039 0.000 2.077 305 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 305 E C 1.632 178.216 176.600 -0.026 0.000 0.989 305 E CA 1.201 57.581 56.400 -0.033 0.000 0.800 305 E CB -0.138 29.538 29.700 -0.040 0.000 0.746 305 E HN 0.502 nan 8.360 nan 0.000 0.452 306 N N 0.544 119.223 118.700 -0.036 0.000 2.166 306 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 306 N C 1.715 177.207 175.510 -0.030 0.000 1.019 306 N CA 0.783 53.813 53.050 -0.034 0.000 0.856 306 N CB -0.222 38.232 38.487 -0.055 0.000 0.993 306 N HN 0.090 nan 8.380 nan 0.000 0.426 307 R N 0.507 120.990 120.500 -0.028 0.000 2.115 307 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 307 R C 1.650 177.947 176.300 -0.005 0.000 1.111 307 R CA 0.845 56.935 56.100 -0.017 0.000 0.976 307 R CB 0.144 30.439 30.300 -0.008 0.000 0.870 307 R HN 0.197 nan 8.270 nan 0.000 0.445 308 E N 0.637 120.835 120.200 -0.004 0.000 2.016 308 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 308 E C 2.033 178.646 176.600 0.022 0.000 0.985 308 E CA 0.920 57.322 56.400 0.003 0.000 0.802 308 E CB -0.172 29.524 29.700 -0.007 0.000 0.762 308 E HN 0.308 nan 8.360 nan 0.000 0.448 309 I N 0.913 121.500 120.570 0.029 0.000 2.181 309 I HA -0.292 3.878 4.170 -0.000 0.000 0.247 309 I C 1.645 177.871 176.117 0.182 0.000 1.081 309 I CA 1.181 62.529 61.300 0.079 0.000 1.340 309 I CB -0.213 37.837 38.000 0.083 0.000 1.036 309 I HN 0.034 nan 8.210 nan 0.000 0.417 310 L N 0.262 121.545 121.223 0.100 0.000 2.851 310 L HA 0.058 4.398 4.340 -0.000 0.000 0.237 310 L C 1.668 178.571 176.870 0.054 0.000 1.257 310 L CA -0.262 54.613 54.840 0.057 0.000 1.061 310 L CB -0.205 41.755 42.059 -0.165 0.000 1.372 310 L HN 0.001 nan 8.230 nan 0.000 0.493 311 K N 1.539 121.980 120.400 0.068 0.000 1.973 311 K HA -0.091 4.229 4.320 -0.000 0.000 0.212 311 K C 0.691 177.317 176.600 0.043 0.000 1.047 311 K CA 1.366 57.675 56.287 0.036 0.000 0.937 311 K CB 0.094 32.608 32.500 0.023 0.000 0.721 311 K HN 0.383 nan 8.250 nan 0.000 0.440 312 E N -1.110 119.124 120.200 0.057 0.000 2.378 312 E HA 0.462 4.812 4.350 -0.000 0.000 0.265 312 E C -2.655 173.980 176.600 0.059 0.000 0.932 312 E CA -2.923 53.503 56.400 0.044 0.000 0.795 312 E CB -0.592 29.115 29.700 0.012 0.000 1.296 312 E HN -0.247 nan 8.360 nan 0.000 0.438 313 P HA 0.130 nan 4.420 nan 0.000 0.264 313 P C -0.898 176.251 177.300 -0.251 0.000 1.183 313 P CA -0.013 63.037 63.100 -0.082 0.000 0.763 313 P CB 0.451 32.102 31.700 -0.083 0.000 0.807 314 V N 4.282 123.886 119.914 -0.517 0.000 2.483 314 V HA 0.341 4.461 4.120 -0.000 0.000 0.297 314 V C -0.036 175.631 176.094 -0.712 0.000 1.027 314 V CA -0.602 61.291 62.300 -0.679 0.000 0.855 314 V CB 1.306 32.391 31.823 -1.230 0.000 0.995 314 V HN 0.585 nan 8.190 nan 0.000 0.424 315 H N 2.081 120.920 119.070 -0.384 0.000 2.710 315 H HA 0.785 5.343 4.556 0.003 0.000 0.361 315 H C 0.082 175.080 175.328 -0.549 0.000 1.175 315 H CA -0.260 55.522 56.048 -0.442 0.000 1.206 315 H CB 2.709 32.271 29.762 -0.332 0.000 1.750 315 H HN 0.846 nan 8.280 nan 0.000 0.553 316 G N 0.423 108.811 108.800 -0.687 0.000 2.524 316 G HA2 0.445 4.405 3.960 -0.000 0.000 0.310 316 G HA3 0.445 4.405 3.960 -0.000 0.000 0.310 316 G C -0.475 174.219 174.900 -0.343 0.000 1.279 316 G CA -0.359 44.362 45.100 -0.631 0.000 0.974 316 G HN 0.403 nan 8.290 nan 0.000 0.484 317 V N 0.512 120.397 119.914 -0.048 0.000 3.441 317 V HA 0.344 4.464 4.120 -0.000 0.000 0.300 317 V C -0.213 175.947 176.094 0.111 0.000 1.091 317 V CA -0.093 62.213 62.300 0.009 0.000 1.099 317 V CB 0.973 32.837 31.823 0.069 0.000 1.138 317 V HN 0.594 nan 8.190 nan 0.000 0.471 318 Y N -0.156 120.326 120.300 0.303 0.000 2.596 318 Y HA 0.444 4.991 4.550 -0.003 0.000 0.326 318 Y C -0.170 175.917 175.900 0.311 0.000 1.167 318 Y CA -0.874 57.405 58.100 0.298 0.000 1.246 318 Y CB 0.683 39.267 38.460 0.206 0.000 1.347 318 Y HN 0.535 nan 8.280 nan 0.000 0.515 319 Y N 1.186 121.707 120.300 0.368 0.000 2.335 319 Y HA 0.370 4.921 4.550 0.001 0.000 0.323 319 Y C -0.691 175.298 175.900 0.148 0.000 1.224 319 Y CA -1.301 56.943 58.100 0.240 0.000 1.241 319 Y CB 1.010 39.678 38.460 0.347 0.000 1.235 319 Y HN 0.520 nan 8.280 nan 0.000 0.492 320 D N 6.597 126.735 120.400 -0.437 0.000 2.469 320 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 320 D C -2.455 173.356 176.300 -0.815 0.000 1.173 320 D CA -2.157 51.586 54.000 -0.429 0.000 0.882 320 D CB 2.212 42.926 40.800 -0.145 0.000 1.129 320 D HN 0.298 nan 8.370 nan 0.000 0.549 321 P HA -0.025 nan 4.420 nan 0.000 0.234 321 P C 0.953 178.128 177.300 -0.207 0.000 1.167 321 P CA 0.627 63.378 63.100 -0.583 0.000 0.763 321 P CB 0.271 31.801 31.700 -0.283 0.000 0.835 322 S N -2.672 112.919 115.700 -0.181 0.000 2.535 322 S HA 0.161 4.631 4.470 -0.000 0.000 0.214 322 S C 0.752 175.315 174.600 -0.060 0.000 0.980 322 S CA -0.066 58.082 58.200 -0.088 0.000 0.907 322 S CB -0.193 62.961 63.200 -0.077 0.000 0.790 322 S HN 0.037 nan 8.310 nan 0.000 0.510 323 K N 1.684 122.046 120.400 -0.065 0.000 2.203 323 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 323 K C -1.280 175.310 176.600 -0.016 0.000 0.944 323 K CA -0.790 55.475 56.287 -0.036 0.000 0.829 323 K CB 0.955 33.435 32.500 -0.033 0.000 1.125 323 K HN 0.058 nan 8.250 nan 0.000 0.430 324 D N 1.518 121.893 120.400 -0.042 0.000 2.360 324 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 324 D C -0.077 176.133 176.300 -0.151 0.000 1.184 324 D CA -0.004 53.949 54.000 -0.078 0.000 0.930 324 D CB 0.672 41.418 40.800 -0.089 0.000 1.161 324 D HN 0.202 nan 8.370 nan 0.000 0.447 325 L N 1.555 122.626 121.223 -0.253 0.000 2.295 325 L HA 0.341 4.681 4.340 -0.000 0.000 0.285 325 L C -0.432 176.173 176.870 -0.441 0.000 1.035 325 L CA -0.801 53.783 54.840 -0.427 0.000 0.806 325 L CB 1.023 42.702 42.059 -0.633 0.000 1.214 325 L HN 0.087 nan 8.230 nan 0.000 0.426 326 I N 2.936 123.176 120.570 -0.550 0.000 2.389 326 I HA 0.517 4.686 4.170 -0.000 0.000 0.288 326 I C 0.258 175.967 176.117 -0.681 0.000 0.999 326 I CA -1.021 59.907 61.300 -0.621 0.000 1.129 326 I CB 1.287 38.842 38.000 -0.741 0.000 1.288 326 I HN 0.557 nan 8.210 nan 0.000 0.444 327 A N 6.667 129.145 122.820 -0.570 0.000 2.288 327 A HA 0.769 5.088 4.320 -0.000 0.000 0.320 327 A C -0.210 177.293 177.584 -0.135 0.000 1.217 327 A CA -0.535 51.272 52.037 -0.382 0.000 0.840 327 A CB 0.787 19.441 19.000 -0.576 0.000 1.179 327 A HN 0.708 nan 8.150 nan 0.000 0.504 328 E N 2.385 122.599 120.200 0.023 0.000 2.224 328 E HA 0.536 4.886 4.350 -0.000 0.000 0.265 328 E C -1.193 175.515 176.600 0.180 0.000 0.878 328 E CA -0.352 56.114 56.400 0.111 0.000 0.759 328 E CB 2.137 31.922 29.700 0.142 0.000 1.164 328 E HN 0.629 nan 8.360 nan 0.000 0.414 329 I N 1.773 122.438 120.570 0.159 0.000 2.750 329 I HA 0.331 4.501 4.170 -0.000 0.000 0.308 329 I C -0.406 175.830 176.117 0.199 0.000 1.016 329 I CA -0.880 60.542 61.300 0.204 0.000 1.098 329 I CB 1.634 39.691 38.000 0.095 0.000 1.279 329 I HN 0.384 nan 8.210 nan 0.000 0.454 330 Q N 2.191 122.149 119.800 0.264 0.000 2.416 330 Q HA 0.397 4.737 4.340 -0.000 0.000 0.281 330 Q C -1.160 174.934 176.000 0.157 0.000 1.067 330 Q CA -1.070 54.846 55.803 0.188 0.000 0.809 330 Q CB 2.189 30.968 28.738 0.068 0.000 1.418 330 Q HN 0.378 nan 8.270 nan 0.000 0.411 331 K N 0.987 121.329 120.400 -0.097 0.000 2.250 331 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 331 K C 0.011 176.361 176.600 -0.416 0.000 1.098 331 K CA 0.289 56.189 56.287 -0.645 0.000 0.916 331 K CB 0.648 32.677 32.500 -0.785 0.000 1.209 331 K HN 0.573 nan 8.250 nan 0.000 0.461 332 Q N 2.364 121.926 119.800 -0.397 0.000 2.482 332 Q HA 0.124 4.464 4.340 -0.000 0.000 0.209 332 Q C -0.068 175.789 176.000 -0.238 0.000 0.961 332 Q CA 0.672 56.332 55.803 -0.237 0.000 0.945 332 Q CB 0.306 28.948 28.738 -0.160 0.000 1.012 332 Q HN 0.983 nan 8.270 nan 0.000 0.515 333 G N 0.511 109.116 108.800 -0.325 0.000 2.369 333 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.295 333 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.295 333 G C -1.465 173.261 174.900 -0.289 0.000 1.298 333 G CA -0.891 44.065 45.100 -0.240 0.000 0.940 333 G HN 0.134 nan 8.290 nan 0.000 0.536 334 Q N 0.479 120.170 119.800 -0.182 0.000 2.310 334 Q HA 0.341 4.681 4.340 -0.000 0.000 0.315 334 Q C 1.195 177.121 176.000 -0.124 0.000 1.081 334 Q CA 0.894 56.619 55.803 -0.130 0.000 0.981 334 Q CB -0.259 28.431 28.738 -0.079 0.000 1.184 334 Q HN 2.631 nan 8.270 nan 0.000 0.389 335 G N 3.111 111.893 108.800 -0.029 0.000 2.471 335 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.301 335 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.301 335 G C -0.322 174.583 174.900 0.008 0.000 0.902 335 G CA 0.962 46.125 45.100 0.105 0.000 1.002 335 G HN 0.674 nan 8.290 nan 0.000 0.509 336 Q N -1.383 118.266 119.800 -0.251 0.000 2.290 336 Q HA 0.511 4.851 4.340 -0.000 0.000 0.269 336 Q C -1.013 174.725 176.000 -0.436 0.000 1.016 336 Q CA -0.658 55.025 55.803 -0.200 0.000 0.754 336 Q CB 1.523 30.150 28.738 -0.184 0.000 1.247 336 Q HN 0.407 nan 8.270 nan 0.000 0.451 337 W N 0.941 122.298 121.300 0.094 0.000 2.864 337 W HA 0.570 5.229 4.660 -0.001 0.000 0.343 337 W C -0.177 176.436 176.519 0.157 0.000 1.109 337 W CA -0.422 57.004 57.345 0.135 0.000 1.192 337 W CB 1.852 31.439 29.460 0.211 0.000 1.426 337 W HN 0.370 nan 8.180 nan 0.000 0.529 338 T N -0.433 114.336 114.554 0.358 0.000 2.916 338 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 338 T C -1.202 173.705 174.700 0.345 0.000 1.055 338 T CA -0.800 61.447 62.100 0.245 0.000 1.009 338 T CB 1.900 70.821 68.868 0.088 0.000 1.118 338 T HN 0.431 nan 8.240 nan 0.000 0.497 339 Y N -1.704 118.674 120.300 0.129 0.000 2.818 339 Y HA 0.798 5.348 4.550 -0.001 0.000 0.322 339 Y C -1.453 174.504 175.900 0.095 0.000 1.323 339 Y CA -1.486 56.680 58.100 0.110 0.000 1.090 339 Y CB 1.251 39.779 38.460 0.113 0.000 1.328 339 Y HN 0.683 nan 8.280 nan 0.000 0.482 340 Q N 1.271 121.206 119.800 0.225 0.000 2.364 340 Q HA 0.425 4.765 4.340 -0.000 0.000 0.251 340 Q C -1.943 174.157 176.000 0.167 0.000 0.927 340 Q CA -0.498 55.386 55.803 0.136 0.000 0.924 340 Q CB 2.637 31.458 28.738 0.139 0.000 1.419 340 Q HN 0.791 nan 8.270 nan 0.000 0.427 341 I N 3.767 124.435 120.570 0.163 0.000 2.315 341 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 341 I C -0.607 175.504 176.117 -0.009 0.000 1.006 341 I CA -0.434 60.858 61.300 -0.012 0.000 1.265 341 I CB 0.396 38.389 38.000 -0.012 0.000 1.387 341 I HN 0.535 nan 8.210 nan 0.000 0.475 342 Y N 3.407 123.665 120.300 -0.070 0.000 2.638 342 Y HA 0.630 5.180 4.550 -0.001 0.000 0.339 342 Y C 0.031 175.856 175.900 -0.125 0.000 1.084 342 Y CA -1.029 57.038 58.100 -0.055 0.000 1.068 342 Y CB 1.144 39.615 38.460 0.018 0.000 1.294 342 Y HN 0.498 nan 8.280 nan 0.000 0.480 343 Q N -0.560 119.368 119.800 0.214 0.000 2.471 343 Q HA 0.262 4.602 4.340 -0.000 0.000 0.259 343 Q C -0.685 175.406 176.000 0.152 0.000 0.850 343 Q CA 0.110 55.957 55.803 0.072 0.000 0.981 343 Q CB 1.087 29.841 28.738 0.027 0.000 1.180 343 Q HN 0.648 nan 8.270 nan 0.000 0.571 344 E N 1.662 121.945 120.200 0.137 0.000 2.165 344 E HA 0.279 4.629 4.350 -0.000 0.000 0.266 344 E C -2.618 173.804 176.600 -0.296 0.000 0.889 344 E CA -2.178 54.197 56.400 -0.041 0.000 0.756 344 E CB 1.829 31.491 29.700 -0.064 0.000 1.131 344 E HN -0.093 nan 8.360 nan 0.000 0.411 345 P HA -0.137 nan 4.420 nan 0.000 0.235 345 P C -0.546 176.124 177.300 -1.049 0.000 1.068 345 P CA 1.258 63.525 63.100 -1.390 0.000 0.934 345 P CB -0.589 30.359 31.700 -1.253 0.000 0.863 346 F N -0.295 119.183 119.950 -0.787 0.000 2.099 346 F HA -0.210 4.317 4.527 0.000 0.000 0.431 346 F C 0.773 176.430 175.800 -0.239 0.000 0.541 346 F CA -0.122 57.597 58.000 -0.469 0.000 1.899 346 F CB -0.997 37.801 39.000 -0.336 0.000 2.607 346 F HN 0.218 nan 8.300 nan 0.000 0.251 347 K N 2.310 122.673 120.400 -0.062 0.000 2.250 347 K HA 0.242 4.562 4.320 -0.000 0.000 0.285 347 K C -0.257 176.382 176.600 0.066 0.000 1.097 347 K CA -0.392 55.890 56.287 -0.009 0.000 0.913 347 K CB 0.430 32.914 32.500 -0.027 0.000 1.179 347 K HN -0.018 nan 8.250 nan 0.000 0.462 348 N N 3.007 121.751 118.700 0.073 0.000 2.411 348 N HA 0.055 4.794 4.740 -0.000 0.000 0.259 348 N C 0.748 176.347 175.510 0.148 0.000 1.103 348 N CA -0.138 52.995 53.050 0.137 0.000 0.954 348 N CB 0.949 39.469 38.487 0.054 0.000 1.085 348 N HN 0.371 nan 8.380 nan 0.000 0.485 349 L N 2.556 123.914 121.223 0.225 0.000 2.141 349 L HA 0.010 4.349 4.340 -0.000 0.000 0.209 349 L C 1.086 178.277 176.870 0.536 0.000 1.094 349 L CA 1.477 56.540 54.840 0.372 0.000 0.763 349 L CB -0.305 41.935 42.059 0.301 0.000 0.908 349 L HN 0.651 nan 8.230 nan 0.000 0.437 350 K N -3.210 117.418 120.400 0.381 0.000 2.736 350 K HA 0.185 4.505 4.320 -0.000 0.000 0.290 350 K C -1.122 175.588 176.600 0.185 0.000 1.033 350 K CA -0.518 55.997 56.287 0.381 0.000 0.852 350 K CB 0.716 33.562 32.500 0.575 0.000 1.494 350 K HN -0.263 nan 8.250 nan 0.000 0.378 351 T N -0.638 113.960 114.554 0.072 0.000 2.819 351 T HA 0.903 5.253 4.350 -0.000 0.000 0.271 351 T C -0.517 173.913 174.700 -0.451 0.000 0.986 351 T CA 0.278 62.287 62.100 -0.153 0.000 0.989 351 T CB 1.421 70.224 68.868 -0.108 0.000 1.396 351 T HN 0.955 nan 8.240 nan 0.000 0.597 352 G N 0.440 108.823 108.800 -0.694 0.000 2.336 352 G HA2 0.488 4.448 3.960 -0.000 0.000 0.300 352 G HA3 0.488 4.448 3.960 -0.000 0.000 0.300 352 G C -2.107 172.464 174.900 -0.549 0.000 1.375 352 G CA -0.594 44.029 45.100 -0.795 0.000 0.885 352 G HN 0.785 nan 8.290 nan 0.000 0.599 353 K N -1.447 118.955 120.400 0.002 0.000 2.555 353 K HA 0.749 5.069 4.320 -0.000 0.000 0.279 353 K C -2.250 174.603 176.600 0.422 0.000 0.986 353 K CA -1.179 55.245 56.287 0.228 0.000 0.880 353 K CB 2.669 35.232 32.500 0.104 0.000 1.474 353 K HN 1.132 nan 8.250 nan 0.000 0.433 354 Y N 0.514 120.981 120.300 0.279 0.000 2.396 354 Y HA 0.600 5.150 4.550 -0.001 0.000 0.332 354 Y C -1.980 174.072 175.900 0.254 0.000 1.034 354 Y CA -0.328 57.914 58.100 0.237 0.000 1.057 354 Y CB 2.207 40.777 38.460 0.183 0.000 1.220 354 Y HN 0.927 nan 8.280 nan 0.000 0.440 355 A N 6.910 129.425 122.820 -0.509 0.000 2.343 355 A HA 0.715 5.035 4.320 -0.000 0.000 0.316 355 A C -0.397 176.824 177.584 -0.604 0.000 1.104 355 A CA -0.943 50.873 52.037 -0.368 0.000 0.768 355 A CB 0.941 19.840 19.000 -0.169 0.000 1.213 355 A HN 0.975 nan 8.150 nan 0.000 0.456 356 R N 0.732 121.037 120.500 -0.326 0.000 2.236 356 R HA -0.194 4.146 4.340 -0.000 0.000 0.333 356 R C 0.482 176.694 176.300 -0.147 0.000 0.978 356 R CA 1.159 57.164 56.100 -0.158 0.000 1.052 356 R CB -0.009 30.281 30.300 -0.015 0.000 0.805 356 R HN 0.829 nan 8.270 nan 0.000 0.424 357 M N 2.082 121.691 119.600 0.015 0.000 3.123 357 M HA 0.094 4.574 4.480 -0.000 0.000 0.283 357 M C 0.054 176.367 176.300 0.023 0.000 1.191 357 M CA -0.100 55.232 55.300 0.053 0.000 1.012 357 M CB -0.063 32.601 32.600 0.106 0.000 1.247 357 M HN 0.650 nan 8.290 nan 0.000 0.542 358 R N 1.185 121.678 120.500 -0.011 0.000 4.000 358 R HA -0.169 4.171 4.340 -0.000 0.000 0.362 358 R C 0.442 176.741 176.300 -0.002 0.000 1.183 358 R CA 1.364 57.457 56.100 -0.012 0.000 1.011 358 R CB -3.079 27.217 30.300 -0.007 0.000 1.501 358 R HN 1.000 nan 8.270 nan 0.000 0.553 359 G N -0.211 108.600 108.800 0.019 0.000 2.332 359 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.277 359 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.277 359 G C 0.458 175.377 174.900 0.031 0.000 0.884 359 G CA 0.783 45.910 45.100 0.046 0.000 1.251 359 G HN 1.325 nan 8.290 nan 0.000 0.462 360 A N 1.639 124.462 122.820 0.005 0.000 3.260 360 A HA 0.614 4.933 4.320 -0.000 0.000 0.268 360 A C 0.661 178.156 177.584 -0.149 0.000 1.491 360 A CA 0.113 52.083 52.037 -0.111 0.000 1.181 360 A CB -0.311 18.620 19.000 -0.115 0.000 1.137 360 A HN 1.367 nan 8.150 nan 0.000 0.642 361 H N -1.276 117.839 119.070 0.074 0.000 3.768 361 H HA -0.086 4.470 4.556 -0.000 0.000 0.398 361 H C -0.265 175.122 175.328 0.099 0.000 1.237 361 H CA 0.535 56.631 56.048 0.080 0.000 1.411 361 H CB -1.254 28.554 29.762 0.077 0.000 1.400 361 H HN 0.623 nan 8.280 nan 0.000 0.436 362 T N 1.540 116.217 114.554 0.204 0.000 2.802 362 T HA 0.477 4.827 4.350 -0.000 0.000 0.311 362 T C -1.481 173.278 174.700 0.098 0.000 1.405 362 T CA -0.520 61.663 62.100 0.139 0.000 1.016 362 T CB 1.611 70.553 68.868 0.123 0.000 1.352 362 T HN 0.649 nan 8.240 nan 0.000 0.498 363 N N 0.729 119.446 118.700 0.028 0.000 2.312 363 N HA 0.448 5.188 4.740 -0.000 0.000 0.296 363 N C 0.248 175.735 175.510 -0.037 0.000 1.193 363 N CA -0.704 52.340 53.050 -0.009 0.000 0.773 363 N CB 0.887 39.310 38.487 -0.107 0.000 1.435 363 N HN 0.399 nan 8.380 nan 0.000 0.484 364 D N 0.114 120.543 120.400 0.048 0.000 2.158 364 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 364 D C 1.642 177.830 176.300 -0.186 0.000 0.995 364 D CA 1.157 55.232 54.000 0.125 0.000 0.846 364 D CB -0.207 40.762 40.800 0.282 0.000 0.941 364 D HN 0.370 nan 8.370 nan 0.000 0.456 365 V N 0.858 120.536 119.914 -0.393 0.000 2.324 365 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 365 V C 2.359 178.031 176.094 -0.703 0.000 1.060 365 V CA 1.737 63.641 62.300 -0.659 0.000 1.042 365 V CB -0.397 30.749 31.823 -1.128 0.000 0.650 365 V HN 0.145 nan 8.190 nan 0.000 0.450 366 K N -0.728 119.293 120.400 -0.631 0.000 2.103 366 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 366 K C 2.350 178.794 176.600 -0.260 0.000 1.052 366 K CA 1.107 57.191 56.287 -0.337 0.000 0.945 366 K CB -0.150 32.263 32.500 -0.145 0.000 0.722 366 K HN 0.500 nan 8.250 nan 0.000 0.443 367 Q N 0.157 119.798 119.800 -0.264 0.000 2.123 367 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 367 Q C 2.067 177.559 176.000 -0.847 0.000 0.966 367 Q CA 0.886 56.506 55.803 -0.304 0.000 0.845 367 Q CB -0.029 28.725 28.738 0.027 0.000 0.907 367 Q HN 0.174 nan 8.270 nan 0.000 0.439 368 L N 0.625 121.263 121.223 -0.974 0.000 1.994 368 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 368 L C 2.258 178.577 176.870 -0.918 0.000 1.071 368 L CA 2.174 56.328 54.840 -1.144 0.000 0.745 368 L CB -0.911 40.599 42.059 -0.916 0.000 0.892 368 L HN 0.226 nan 8.230 nan 0.000 0.431 369 T N -2.064 112.055 114.554 -0.725 0.000 2.833 369 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 369 T C 1.675 176.056 174.700 -0.531 0.000 1.054 369 T CA 1.532 63.275 62.100 -0.595 0.000 1.135 369 T CB -0.421 68.270 68.868 -0.295 0.000 0.869 369 T HN 0.418 nan 8.240 nan 0.000 0.466 370 E N 1.210 121.083 120.200 -0.544 0.000 2.150 370 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 370 E C 2.496 178.547 176.600 -0.915 0.000 0.985 370 E CA 0.843 56.903 56.400 -0.567 0.000 0.814 370 E CB -0.243 29.224 29.700 -0.387 0.000 0.752 370 E HN 0.597 nan 8.360 nan 0.000 0.466 371 A N 0.605 122.739 122.820 -1.143 0.000 1.854 371 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 371 A C 2.440 179.575 177.584 -0.749 0.000 1.192 371 A CA 0.846 52.257 52.037 -1.042 0.000 0.611 371 A CB -0.740 17.722 19.000 -0.897 0.000 0.832 371 A HN 0.118 nan 8.150 nan 0.000 0.442 372 V N 0.381 119.793 119.914 -0.836 0.000 2.439 372 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 372 V C 2.812 178.494 176.094 -0.687 0.000 1.074 372 V CA 2.345 64.018 62.300 -1.046 0.000 1.076 372 V CB -0.660 30.406 31.823 -1.261 0.000 0.664 372 V HN 0.596 nan 8.190 nan 0.000 0.461 373 Q N 0.238 119.721 119.800 -0.528 0.000 1.994 373 Q HA -0.200 4.140 4.340 -0.000 0.000 0.198 373 Q C 2.414 178.277 176.000 -0.228 0.000 0.976 373 Q CA 2.110 57.724 55.803 -0.315 0.000 0.828 373 Q CB -0.371 28.216 28.738 -0.251 0.000 0.894 373 Q HN 0.687 nan 8.270 nan 0.000 0.432 374 K N 0.320 120.555 120.400 -0.275 0.000 2.044 374 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 374 K C 2.125 178.616 176.600 -0.183 0.000 1.049 374 K CA 1.624 57.802 56.287 -0.182 0.000 0.927 374 K CB -0.345 32.044 32.500 -0.185 0.000 0.713 374 K HN 0.211 nan 8.250 nan 0.000 0.443 375 I N 1.078 121.473 120.570 -0.292 0.000 2.361 375 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 375 I C 2.252 178.376 176.117 0.012 0.000 1.133 375 I CA 1.284 62.444 61.300 -0.234 0.000 1.413 375 I CB -0.333 37.498 38.000 -0.282 0.000 1.073 375 I HN 0.227 nan 8.210 nan 0.000 0.424 376 T N 0.108 114.688 114.554 0.042 0.000 2.746 376 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 376 T C 1.928 176.658 174.700 0.049 0.000 1.039 376 T CA 2.020 64.186 62.100 0.110 0.000 1.142 376 T CB -0.290 68.624 68.868 0.077 0.000 0.866 376 T HN 0.402 nan 8.240 nan 0.000 0.444 377 T N 1.725 116.281 114.554 0.002 0.000 2.746 377 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 377 T C 1.849 176.543 174.700 -0.010 0.000 1.039 377 T CA 1.021 63.123 62.100 0.003 0.000 1.142 377 T CB -0.238 68.627 68.868 -0.004 0.000 0.866 377 T HN 0.439 nan 8.240 nan 0.000 0.444 378 E N 0.869 121.052 120.200 -0.028 0.000 2.085 378 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 378 E C 2.471 178.999 176.600 -0.119 0.000 0.994 378 E CA 1.411 57.763 56.400 -0.081 0.000 0.801 378 E CB -0.039 29.627 29.700 -0.056 0.000 0.743 378 E HN 0.508 nan 8.360 nan 0.000 0.453 379 S N 0.863 116.590 115.700 0.045 0.000 2.383 379 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 379 S C 2.049 176.721 174.600 0.120 0.000 1.026 379 S CA 0.624 58.972 58.200 0.247 0.000 0.981 379 S CB -0.141 63.300 63.200 0.402 0.000 0.818 379 S HN 0.219 nan 8.310 nan 0.000 0.472 380 I N 1.587 122.194 120.570 0.062 0.000 2.099 380 I HA -0.137 4.033 4.170 -0.000 0.000 0.239 380 I C 2.418 178.537 176.117 0.002 0.000 1.066 380 I CA 1.035 62.365 61.300 0.049 0.000 1.324 380 I CB -1.467 36.560 38.000 0.045 0.000 1.037 380 I HN 0.174 nan 8.210 nan 0.000 0.401 381 V N 1.684 121.574 119.914 -0.040 0.000 2.218 381 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 381 V C 2.508 178.512 176.094 -0.150 0.000 1.057 381 V CA 2.336 64.591 62.300 -0.075 0.000 1.022 381 V CB -0.374 31.393 31.823 -0.094 0.000 0.645 381 V HN 0.274 nan 8.190 nan 0.000 0.451 382 I N -1.855 118.511 120.570 -0.340 0.000 2.202 382 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 382 I C 2.059 177.842 176.117 -0.557 0.000 1.091 382 I CA 1.844 62.767 61.300 -0.628 0.000 1.368 382 I CB -0.358 36.854 38.000 -1.313 0.000 1.058 382 I HN 0.469 nan 8.210 nan 0.000 0.410 383 W N 0.155 121.377 121.300 -0.129 0.000 2.998 383 W HA 0.337 4.996 4.660 -0.001 0.000 0.336 383 W C 1.410 177.904 176.519 -0.042 0.000 1.112 383 W CA 0.599 57.832 57.345 -0.187 0.000 1.682 383 W CB -0.265 28.945 29.460 -0.418 0.000 1.065 383 W HN 0.326 nan 8.180 nan 0.000 0.570 384 G N 2.782 111.672 108.800 0.149 0.000 2.225 384 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 384 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 384 G C 0.155 175.134 174.900 0.132 0.000 1.024 384 G CA 1.156 46.332 45.100 0.127 0.000 0.784 384 G HN 0.349 nan 8.290 nan 0.000 0.507 385 K N -1.199 119.287 120.400 0.144 0.000 2.572 385 K HA 0.580 4.900 4.320 -0.000 0.000 0.263 385 K C -0.017 176.629 176.600 0.076 0.000 0.932 385 K CA -0.259 56.089 56.287 0.102 0.000 0.838 385 K CB 0.708 33.265 32.500 0.096 0.000 1.366 385 K HN 0.435 nan 8.250 nan 0.000 0.425 386 T N 0.532 115.111 114.554 0.041 0.000 2.828 386 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 386 T C -2.059 172.566 174.700 -0.125 0.000 1.019 386 T CA -0.985 61.117 62.100 0.003 0.000 1.031 386 T CB 0.814 69.713 68.868 0.051 0.000 1.001 386 T HN 0.516 nan 8.240 nan 0.000 0.531 387 P HA 0.450 nan 4.420 nan 0.000 0.307 387 P C -0.931 176.048 177.300 -0.536 0.000 1.307 387 P CA -0.996 61.813 63.100 -0.485 0.000 0.814 387 P CB 1.152 32.417 31.700 -0.725 0.000 1.311 388 K N 0.160 120.271 120.400 -0.481 0.000 2.201 388 K HA 0.409 4.729 4.320 -0.000 0.000 0.278 388 K C -0.709 175.641 176.600 -0.416 0.000 1.027 388 K CA -0.259 55.840 56.287 -0.314 0.000 0.909 388 K CB 0.356 32.741 32.500 -0.193 0.000 1.062 388 K HN 0.343 nan 8.250 nan 0.000 0.465 389 F N 2.432 122.341 119.950 -0.068 0.000 2.404 389 F HA 0.232 4.760 4.527 0.001 0.000 0.354 389 F C 0.378 176.179 175.800 0.002 0.000 1.122 389 F CA -0.747 57.201 58.000 -0.086 0.000 1.080 389 F CB 1.159 40.052 39.000 -0.178 0.000 1.131 389 F HN 0.046 nan 8.300 nan 0.000 0.471 390 K N 5.725 126.214 120.400 0.148 0.000 2.334 390 K HA 0.512 4.832 4.320 -0.000 0.000 0.265 390 K C -0.978 175.670 176.600 0.080 0.000 1.039 390 K CA -0.244 56.117 56.287 0.123 0.000 0.920 390 K CB 0.646 33.193 32.500 0.078 0.000 1.160 390 K HN 0.528 nan 8.250 nan 0.000 0.451 391 L N 3.357 124.615 121.223 0.060 0.000 2.346 391 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 391 L C -1.801 175.091 176.870 0.037 0.000 1.006 391 L CA -2.394 52.395 54.840 -0.085 0.000 0.817 391 L CB 1.914 43.684 42.059 -0.482 0.000 1.272 391 L HN 0.235 nan 8.230 nan 0.000 0.421 392 P HA 0.099 nan 4.420 nan 0.000 0.286 392 P C -0.354 177.092 177.300 0.243 0.000 1.577 392 P CA 0.676 63.858 63.100 0.136 0.000 0.805 392 P CB -0.025 31.752 31.700 0.129 0.000 1.706 393 I N -1.444 119.282 120.570 0.260 0.000 2.892 393 I HA 0.348 4.518 4.170 -0.000 0.000 0.306 393 I C -0.599 175.711 176.117 0.321 0.000 1.078 393 I CA -1.190 60.210 61.300 0.165 0.000 1.032 393 I CB 2.378 40.310 38.000 -0.113 0.000 1.229 393 I HN -0.324 nan 8.210 nan 0.000 0.435 394 Q N 3.792 123.634 119.800 0.070 0.000 2.230 394 Q HA 0.289 4.629 4.340 -0.000 0.000 0.248 394 Q C 0.461 176.592 176.000 0.218 0.000 0.915 394 Q CA -0.549 55.163 55.803 -0.151 0.000 0.900 394 Q CB 1.892 30.486 28.738 -0.240 0.000 1.229 394 Q HN 0.523 nan 8.270 nan 0.000 0.439 395 K N 1.810 122.294 120.400 0.140 0.000 2.044 395 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 395 K C 1.466 178.172 176.600 0.177 0.000 1.049 395 K CA 1.516 57.896 56.287 0.154 0.000 0.927 395 K CB 0.058 32.478 32.500 -0.133 0.000 0.713 395 K HN 0.566 nan 8.250 nan 0.000 0.443 396 E N 0.575 120.816 120.200 0.068 0.000 2.110 396 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 396 E C 1.932 178.592 176.600 0.100 0.000 0.988 396 E CA 1.382 57.818 56.400 0.060 0.000 0.804 396 E CB -1.320 28.386 29.700 0.011 0.000 0.745 396 E HN 0.211 nan 8.360 nan 0.000 0.458 397 T N 1.263 115.880 114.554 0.106 0.000 2.684 397 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 397 T C 1.322 176.165 174.700 0.238 0.000 1.036 397 T CA 1.404 63.576 62.100 0.120 0.000 1.148 397 T CB -0.607 68.298 68.868 0.062 0.000 0.863 397 T HN 0.450 nan 8.240 nan 0.000 0.436 398 W N 2.663 124.051 121.300 0.148 0.000 2.363 398 W HA -0.192 4.468 4.660 0.001 0.000 0.296 398 W C 2.165 178.844 176.519 0.267 0.000 1.212 398 W CA 1.733 59.203 57.345 0.208 0.000 1.260 398 W CB -0.000 29.638 29.460 0.297 0.000 1.131 398 W HN 0.538 nan 8.180 nan 0.000 0.530 399 E N -0.609 119.614 120.200 0.038 0.000 2.230 399 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 399 E C 1.850 178.533 176.600 0.138 0.000 0.987 399 E CA 1.574 57.956 56.400 -0.030 0.000 0.841 399 E CB -0.733 28.973 29.700 0.010 0.000 0.783 399 E HN -0.121 nan 8.360 nan 0.000 0.481 400 T N 0.091 114.710 114.554 0.109 0.000 2.857 400 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 400 T C 0.881 175.638 174.700 0.096 0.000 1.048 400 T CA 1.361 63.518 62.100 0.095 0.000 1.139 400 T CB -0.277 68.645 68.868 0.090 0.000 0.874 400 T HN 0.473 nan 8.240 nan 0.000 0.455 401 W N 1.008 122.267 121.300 -0.069 0.000 2.481 401 W HA 0.046 4.706 4.660 -0.000 0.000 0.293 401 W C 2.171 178.613 176.519 -0.128 0.000 1.201 401 W CA 0.530 57.807 57.345 -0.114 0.000 1.328 401 W CB -0.312 29.069 29.460 -0.131 0.000 1.112 401 W HN 0.393 nan 8.180 nan 0.000 0.546 402 W N 2.218 123.192 121.300 -0.542 0.000 2.358 402 W HA -0.194 4.466 4.660 0.000 0.000 0.303 402 W C 1.935 178.175 176.519 -0.466 0.000 1.208 402 W CA 3.013 59.921 57.345 -0.728 0.000 1.274 402 W CB -1.462 27.445 29.460 -0.920 0.000 1.138 402 W HN 0.024 nan 8.180 nan 0.000 0.515 403 T N -0.320 114.063 114.554 -0.286 0.000 2.746 403 T HA -0.245 4.104 4.350 -0.000 0.000 0.267 403 T C 1.572 176.062 174.700 -0.351 0.000 1.039 403 T CA 1.940 63.778 62.100 -0.438 0.000 1.142 403 T CB -0.689 68.145 68.868 -0.058 0.000 0.866 403 T HN 0.176 nan 8.240 nan 0.000 0.444 404 E N -0.247 119.798 120.200 -0.258 0.000 2.158 404 E HA 0.127 4.476 4.350 -0.000 0.000 0.191 404 E C 0.144 176.630 176.600 -0.190 0.000 0.982 404 E CA 0.045 56.329 56.400 -0.193 0.000 0.823 404 E CB -0.098 29.530 29.700 -0.119 0.000 0.766 404 E HN 0.565 nan 8.360 nan 0.000 0.468 405 Y N 0.749 120.689 120.300 -0.599 0.000 2.411 405 Y HA -0.079 4.471 4.550 -0.000 0.000 0.333 405 Y C 0.780 176.416 175.900 -0.441 0.000 1.186 405 Y CA -1.070 56.648 58.100 -0.636 0.000 1.381 405 Y CB 0.370 38.072 38.460 -1.264 0.000 1.273 405 Y HN 0.158 nan 8.280 nan 0.000 0.546 406 W N 2.438 123.322 121.300 -0.694 0.000 2.595 406 W HA 0.036 4.696 4.660 0.000 0.000 0.257 406 W C -0.460 175.715 176.519 -0.573 0.000 1.267 406 W CA 0.040 57.047 57.345 -0.563 0.000 1.300 406 W CB -0.560 28.640 29.460 -0.433 0.000 1.120 406 W HN 0.389 nan 8.180 nan 0.000 0.618 407 Q N 1.169 120.127 119.800 -1.403 0.000 2.243 407 Q HA 0.484 4.824 4.340 -0.000 0.000 0.252 407 Q C -0.027 175.701 176.000 -0.454 0.000 0.909 407 Q CA -0.228 55.067 55.803 -0.847 0.000 0.922 407 Q CB 1.806 29.985 28.738 -0.931 0.000 1.215 407 Q HN 0.006 nan 8.270 nan 0.000 0.427 408 A N 2.362 125.033 122.820 -0.249 0.000 2.492 408 A HA 0.324 4.643 4.320 -0.000 0.000 0.254 408 A C -0.010 177.598 177.584 0.039 0.000 1.091 408 A CA 0.277 52.234 52.037 -0.134 0.000 0.768 408 A CB 0.193 19.146 19.000 -0.079 0.000 1.028 408 A HN 0.541 nan 8.150 nan 0.000 0.498 409 T N 2.691 117.371 114.554 0.210 0.000 2.848 409 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 409 T C -1.682 173.530 174.700 0.854 0.000 0.995 409 T CA -0.027 62.359 62.100 0.477 0.000 0.970 409 T CB 0.518 69.671 68.868 0.476 0.000 0.976 409 T HN 0.698 nan 8.240 nan 0.000 0.441 410 W N 6.853 128.443 121.300 0.483 0.000 2.527 410 W HA 0.509 5.169 4.660 -0.000 0.000 0.293 410 W C -1.486 175.183 176.519 0.250 0.000 1.036 410 W CA -0.876 56.751 57.345 0.470 0.000 1.233 410 W CB 0.346 30.058 29.460 0.420 0.000 1.116 410 W HN 0.538 nan 8.180 nan 0.000 0.335 411 I N 8.220 128.494 120.570 -0.493 0.000 2.588 411 I HA 0.099 4.269 4.170 -0.000 0.000 0.283 411 I C -0.903 174.480 176.117 -1.223 0.000 1.119 411 I CA -1.241 59.583 61.300 -0.793 0.000 1.419 411 I CB 0.572 38.091 38.000 -0.801 0.000 1.394 411 I HN 0.230 nan 8.210 nan 0.000 0.562 412 P HA -0.075 nan 4.420 nan 0.000 0.200 412 P C -0.047 177.105 177.300 -0.247 0.000 1.048 412 P CA 0.575 63.201 63.100 -0.790 0.000 0.734 412 P CB 0.134 31.668 31.700 -0.277 0.000 0.648 413 E N 0.408 120.604 120.200 -0.007 0.000 2.014 413 E HA 0.207 4.557 4.350 -0.000 0.000 0.275 413 E C -0.661 176.058 176.600 0.197 0.000 0.997 413 E CA -0.740 55.691 56.400 0.051 0.000 0.804 413 E CB 0.030 29.746 29.700 0.027 0.000 1.090 413 E HN 0.271 nan 8.360 nan 0.000 0.401 414 W N 2.683 123.920 121.300 -0.104 0.000 3.032 414 W HA 0.660 5.319 4.660 -0.001 0.000 0.341 414 W C -1.215 175.277 176.519 -0.046 0.000 1.202 414 W CA -1.000 56.300 57.345 -0.074 0.000 1.132 414 W CB 0.689 30.068 29.460 -0.136 0.000 1.465 414 W HN 0.288 nan 8.180 nan 0.000 0.576 415 E N 0.845 121.287 120.200 0.403 0.000 2.340 415 E HA 0.352 4.702 4.350 -0.000 0.000 0.273 415 E C -1.440 175.453 176.600 0.489 0.000 0.891 415 E CA -0.948 55.590 56.400 0.229 0.000 0.757 415 E CB 3.089 32.853 29.700 0.107 0.000 1.231 415 E HN 0.236 nan 8.360 nan 0.000 0.439 416 F N 2.305 122.407 119.950 0.253 0.000 2.450 416 F HA 0.394 4.921 4.527 0.000 0.000 0.339 416 F C -0.566 175.329 175.800 0.158 0.000 1.146 416 F CA -0.470 57.688 58.000 0.264 0.000 1.267 416 F CB 0.945 40.051 39.000 0.177 0.000 1.178 416 F HN 0.154 nan 8.300 nan 0.000 0.585 417 V N 6.152 125.643 119.914 -0.706 0.000 2.509 417 V HA 0.246 4.366 4.120 -0.000 0.000 0.289 417 V C -0.938 174.573 176.094 -0.972 0.000 1.026 417 V CA -0.806 61.120 62.300 -0.623 0.000 0.872 417 V CB 1.002 32.712 31.823 -0.189 0.000 1.017 417 V HN 0.845 nan 8.190 nan 0.000 0.436 418 N N 4.175 122.234 118.700 -1.067 0.000 2.670 418 N HA 0.070 4.810 4.740 -0.000 0.000 0.296 418 N C -0.061 175.328 175.510 -0.202 0.000 1.216 418 N CA 0.737 53.441 53.050 -0.577 0.000 1.123 418 N CB 0.240 38.667 38.487 -0.099 0.000 1.459 418 N HN 0.673 nan 8.380 nan 0.000 0.509 419 T N 3.505 117.963 114.554 -0.159 0.000 3.331 419 T HA 0.345 4.695 4.350 -0.000 0.000 0.381 419 T C -2.632 172.065 174.700 -0.005 0.000 1.656 419 T CA -2.088 59.973 62.100 -0.064 0.000 1.453 419 T CB 0.034 68.862 68.868 -0.067 0.000 1.066 419 T HN 0.292 nan 8.240 nan 0.000 0.655 420 P HA 0.150 nan 4.420 nan 0.000 0.269 420 P C -2.574 174.732 177.300 0.011 0.000 1.205 420 P CA -0.957 62.167 63.100 0.040 0.000 0.780 420 P CB -0.426 31.298 31.700 0.040 0.000 0.858 421 P HA 0.126 nan 4.420 nan 0.000 0.271 421 P C -0.083 177.261 177.300 0.073 0.000 1.220 421 P CA 0.287 63.409 63.100 0.037 0.000 0.768 421 P CB 0.401 32.106 31.700 0.008 0.000 0.848 422 L N 2.535 123.819 121.223 0.102 0.000 2.439 422 L HA 0.255 4.594 4.340 -0.000 0.000 0.261 422 L C 0.485 177.422 176.870 0.113 0.000 1.153 422 L CA -0.974 53.953 54.840 0.144 0.000 0.808 422 L CB 0.752 42.917 42.059 0.177 0.000 1.126 422 L HN 0.110 nan 8.230 nan 0.000 0.460 423 V N 2.524 122.509 119.914 0.119 0.000 2.432 423 V HA 0.277 4.397 4.120 -0.000 0.000 0.271 423 V C 0.200 176.286 176.094 -0.013 0.000 1.046 423 V CA -0.312 62.045 62.300 0.095 0.000 0.945 423 V CB 0.995 32.884 31.823 0.110 0.000 0.992 423 V HN 0.772 nan 8.190 nan 0.000 0.471 424 K N 5.266 125.620 120.400 -0.076 0.000 2.509 424 K HA 0.657 4.977 4.320 -0.000 0.000 0.266 424 K C -1.666 174.741 176.600 -0.322 0.000 0.987 424 K CA -0.975 55.169 56.287 -0.239 0.000 0.868 424 K CB 2.204 34.469 32.500 -0.392 0.000 1.421 424 K HN 0.455 nan 8.250 nan 0.000 0.444 425 L N 1.835 122.859 121.223 -0.332 0.000 2.334 425 L HA 0.295 4.634 4.340 -0.000 0.000 0.277 425 L C -0.002 176.616 176.870 -0.420 0.000 1.075 425 L CA -0.661 54.002 54.840 -0.295 0.000 0.804 425 L CB 0.821 42.762 42.059 -0.196 0.000 1.174 425 L HN 0.774 nan 8.230 nan 0.000 0.438 426 W N 2.538 123.746 121.300 -0.153 0.000 3.290 426 W HA 0.103 4.763 4.660 -0.001 0.000 0.287 426 W C -0.398 176.218 176.519 0.162 0.000 1.288 426 W CA -0.108 57.245 57.345 0.014 0.000 1.725 426 W CB 0.306 29.832 29.460 0.110 0.000 1.103 426 W HN 0.487 nan 8.180 nan 0.000 0.670 427 Y N -1.496 118.898 120.300 0.157 0.000 2.810 427 Y HA 0.404 4.954 4.550 -0.000 0.000 0.355 427 Y C -1.492 174.460 175.900 0.087 0.000 1.211 427 Y CA -2.395 55.777 58.100 0.119 0.000 1.112 427 Y CB 0.095 38.637 38.460 0.136 0.000 1.383 427 Y HN -0.010 nan 8.280 nan 0.000 0.458 428 Q N 2.199 122.162 119.800 0.271 0.000 2.271 428 Q HA 0.597 4.937 4.340 -0.000 0.000 0.268 428 Q C -1.804 174.328 176.000 0.220 0.000 1.021 428 Q CA -1.044 54.862 55.803 0.173 0.000 0.802 428 Q CB 2.690 31.479 28.738 0.085 0.000 1.282 428 Q HN 0.706 nan 8.270 nan 0.000 0.431 429 L N 2.765 124.114 121.223 0.210 0.000 2.453 429 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 429 L C 0.767 177.717 176.870 0.133 0.000 1.182 429 L CA 0.250 55.185 54.840 0.157 0.000 0.858 429 L CB 0.419 42.542 42.059 0.108 0.000 1.120 429 L HN 0.805 nan 8.230 nan 0.000 0.474 430 E N 3.483 123.776 120.200 0.156 0.000 2.442 430 E HA -0.039 4.310 4.350 -0.000 0.000 0.260 430 E C 0.666 177.405 176.600 0.233 0.000 1.148 430 E CA 0.009 56.525 56.400 0.193 0.000 0.976 430 E CB 0.810 30.660 29.700 0.251 0.000 0.967 430 E HN 0.370 nan 8.360 nan 0.000 0.454 431 K N 0.412 120.934 120.400 0.203 0.000 2.276 431 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 431 K C 0.543 177.293 176.600 0.250 0.000 1.052 431 K CA 0.556 56.961 56.287 0.197 0.000 0.984 431 K CB 0.470 33.034 32.500 0.105 0.000 0.836 431 K HN 0.588 nan 8.250 nan 0.000 0.490 432 E N 1.405 121.674 120.200 0.115 0.000 2.336 432 E HA 0.390 4.740 4.350 -0.000 0.000 0.267 432 E C -2.889 173.457 176.600 -0.423 0.000 0.906 432 E CA -2.652 53.660 56.400 -0.146 0.000 0.781 432 E CB 1.526 31.176 29.700 -0.084 0.000 1.261 432 E HN -0.274 nan 8.360 nan 0.000 0.436 433 P HA 0.088 nan 4.420 nan 0.000 0.267 433 P C -0.087 177.067 177.300 -0.244 0.000 1.205 433 P CA 0.096 62.793 63.100 -0.671 0.000 0.765 433 P CB 0.294 31.656 31.700 -0.562 0.000 0.828 434 I N 2.941 123.440 120.570 -0.118 0.000 2.573 434 I HA 0.004 4.174 4.170 -0.000 0.000 0.295 434 I C 0.609 176.703 176.117 -0.038 0.000 1.141 434 I CA -0.366 60.913 61.300 -0.035 0.000 1.364 434 I CB -0.417 37.597 38.000 0.024 0.000 1.447 434 I HN 0.010 nan 8.210 nan 0.000 0.571 435 V N 6.119 126.008 119.914 -0.042 0.000 2.673 435 V HA 0.152 4.272 4.120 -0.000 0.000 0.303 435 V C 1.427 177.514 176.094 -0.011 0.000 1.046 435 V CA 0.891 63.172 62.300 -0.030 0.000 1.126 435 V CB 0.599 32.405 31.823 -0.027 0.000 0.934 435 V HN 1.139 nan 8.190 nan 0.000 0.487 436 G N 3.266 112.062 108.800 -0.007 0.000 2.176 436 G HA2 0.021 3.981 3.960 -0.000 0.000 0.252 436 G HA3 0.021 3.981 3.960 -0.000 0.000 0.252 436 G C 0.104 175.010 174.900 0.011 0.000 1.024 436 G CA 0.183 45.284 45.100 0.001 0.000 0.755 436 G HN 1.647 nan 8.290 nan 0.000 0.507 437 A N -0.464 122.365 122.820 0.014 0.000 2.371 437 A HA 0.770 5.090 4.320 -0.000 0.000 0.311 437 A C 0.082 177.686 177.584 0.033 0.000 1.068 437 A CA -0.203 51.855 52.037 0.036 0.000 0.744 437 A CB 1.104 20.132 19.000 0.047 0.000 1.239 437 A HN 0.474 nan 8.150 nan 0.000 0.435 438 E N 1.373 121.598 120.200 0.041 0.000 2.417 438 E HA 0.152 4.501 4.350 -0.000 0.000 0.261 438 E C -0.462 176.131 176.600 -0.012 0.000 1.000 438 E CA 0.205 56.581 56.400 -0.040 0.000 0.919 438 E CB 0.387 30.002 29.700 -0.141 0.000 0.955 438 E HN 0.561 nan 8.360 nan 0.000 0.455 439 T N 5.789 120.311 114.554 -0.055 0.000 2.992 439 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 439 T C -0.401 174.289 174.700 -0.016 0.000 1.027 439 T CA -0.311 61.793 62.100 0.006 0.000 1.001 439 T CB -0.539 68.343 68.868 0.023 0.000 1.005 439 T HN 0.211 nan 8.240 nan 0.000 0.599 440 F N 2.517 122.467 119.950 -0.000 0.000 2.466 440 F HA 0.238 4.765 4.527 -0.000 0.000 0.363 440 F C 0.500 176.353 175.800 0.088 0.000 1.109 440 F CA -1.260 56.761 58.000 0.036 0.000 1.161 440 F CB -0.110 38.803 39.000 -0.144 0.000 1.117 440 F HN 0.489 nan 8.300 nan 0.000 0.539 441 Y N 3.491 123.892 120.300 0.169 0.000 2.600 441 Y HA 0.337 4.887 4.550 -0.000 0.000 0.351 441 Y C 0.447 176.448 175.900 0.168 0.000 1.042 441 Y CA -0.863 57.310 58.100 0.122 0.000 1.333 441 Y CB 0.237 38.735 38.460 0.063 0.000 1.172 441 Y HN 0.422 nan 8.280 nan 0.000 0.517 442 V N 0.368 120.443 119.914 0.268 0.000 2.953 442 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 442 V C -0.157 176.038 176.094 0.167 0.000 1.073 442 V CA -0.471 61.970 62.300 0.236 0.000 1.064 442 V CB 1.869 33.799 31.823 0.178 0.000 1.047 442 V HN 0.647 nan 8.190 nan 0.000 0.478 443 D N 0.202 120.688 120.400 0.144 0.000 2.622 443 D HA 0.687 5.327 4.640 -0.000 0.000 0.255 443 D C -0.719 175.636 176.300 0.091 0.000 1.246 443 D CA 0.224 54.284 54.000 0.100 0.000 0.795 443 D CB 2.458 43.307 40.800 0.082 0.000 1.369 443 D HN 1.203 nan 8.370 nan 0.000 0.425 444 G N -0.411 108.435 108.800 0.076 0.000 2.702 444 G HA2 0.721 4.680 3.960 -0.000 0.000 0.296 444 G HA3 0.721 4.680 3.960 -0.000 0.000 0.296 444 G C -1.835 173.102 174.900 0.061 0.000 1.463 444 G CA 0.077 45.221 45.100 0.072 0.000 0.890 444 G HN 0.562 nan 8.290 nan 0.000 0.534 445 A N -0.534 122.318 122.820 0.053 0.000 2.610 445 A HA 1.088 5.407 4.320 -0.000 0.000 0.291 445 A C -0.730 176.877 177.584 0.039 0.000 1.086 445 A CA 0.020 52.086 52.037 0.048 0.000 0.677 445 A CB 1.369 20.400 19.000 0.051 0.000 1.278 445 A HN 2.558 nan 8.150 nan 0.000 0.414 446 A N 0.777 123.617 122.820 0.034 0.000 2.549 446 A HA 0.745 5.064 4.320 -0.000 0.000 0.297 446 A C -1.218 176.380 177.584 0.024 0.000 1.061 446 A CA -0.583 51.470 52.037 0.026 0.000 0.690 446 A CB 1.368 20.380 19.000 0.020 0.000 1.287 446 A HN 0.985 nan 8.150 nan 0.000 0.402 447 N N 1.057 119.769 118.700 0.019 0.000 2.419 447 N HA 0.196 4.936 4.740 -0.000 0.000 0.277 447 N C 0.843 176.361 175.510 0.013 0.000 1.006 447 N CA -0.605 52.455 53.050 0.017 0.000 0.923 447 N CB 1.107 39.602 38.487 0.014 0.000 1.140 447 N HN 0.649 nan 8.380 nan 0.000 0.488 448 R N 3.082 123.589 120.500 0.012 0.000 2.073 448 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 448 R C 0.844 177.149 176.300 0.008 0.000 1.134 448 R CA 1.441 57.547 56.100 0.010 0.000 0.952 448 R CB -0.338 29.968 30.300 0.010 0.000 0.850 448 R HN 0.580 nan 8.270 nan 0.000 0.433 449 E N 0.564 120.768 120.200 0.008 0.000 2.008 449 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 449 E C 2.210 178.815 176.600 0.008 0.000 0.986 449 E CA 1.986 58.391 56.400 0.007 0.000 0.807 449 E CB -0.699 29.005 29.700 0.007 0.000 0.766 449 E HN 0.482 nan 8.360 nan 0.000 0.450 450 T N -0.341 114.218 114.554 0.008 0.000 2.607 450 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 450 T C 0.703 175.409 174.700 0.010 0.000 1.049 450 T CA 1.815 63.921 62.100 0.009 0.000 1.162 450 T CB -0.329 68.544 68.868 0.009 0.000 0.863 450 T HN 0.193 nan 8.240 nan 0.000 0.424 451 K N 0.785 121.191 120.400 0.011 0.000 3.330 451 K HA -0.098 4.221 4.320 -0.000 0.000 0.284 451 K C -0.811 175.797 176.600 0.014 0.000 1.264 451 K CA 0.429 56.723 56.287 0.012 0.000 0.832 451 K CB -2.504 30.002 32.500 0.011 0.000 1.394 451 K HN 0.534 nan 8.250 nan 0.000 0.516 452 L N 0.916 122.148 121.223 0.015 0.000 2.294 452 L HA 0.522 4.862 4.340 -0.000 0.000 0.283 452 L C 0.892 177.773 176.870 0.019 0.000 1.015 452 L CA -0.674 54.175 54.840 0.016 0.000 0.831 452 L CB 1.726 43.793 42.059 0.013 0.000 1.217 452 L HN 0.184 nan 8.230 nan 0.000 0.420 453 G N 2.362 111.176 108.800 0.023 0.000 2.471 453 G HA2 0.615 4.575 3.960 -0.000 0.000 0.332 453 G HA3 0.615 4.575 3.960 -0.000 0.000 0.332 453 G C -0.751 174.165 174.900 0.027 0.000 1.176 453 G CA -0.528 44.588 45.100 0.027 0.000 0.949 453 G HN 0.305 nan 8.290 nan 0.000 0.488 454 K N -0.869 119.548 120.400 0.028 0.000 2.280 454 K HA 0.800 5.120 4.320 -0.000 0.000 0.234 454 K C -0.772 175.849 176.600 0.035 0.000 1.028 454 K CA -0.813 55.489 56.287 0.024 0.000 0.882 454 K CB 2.353 34.864 32.500 0.018 0.000 1.194 454 K HN 0.733 nan 8.250 nan 0.000 0.458 455 A N 0.204 123.043 122.820 0.031 0.000 2.500 455 A HA 0.607 4.927 4.320 -0.000 0.000 0.288 455 A C -0.646 176.958 177.584 0.034 0.000 1.045 455 A CA -0.250 51.816 52.037 0.049 0.000 0.830 455 A CB 1.337 20.376 19.000 0.065 0.000 1.337 455 A HN 0.699 nan 8.150 nan 0.000 0.400 456 G N 0.406 109.234 108.800 0.047 0.000 2.788 456 G HA2 0.842 4.802 3.960 -0.000 0.000 0.293 456 G HA3 0.842 4.802 3.960 -0.000 0.000 0.293 456 G C -1.260 173.711 174.900 0.117 0.000 1.392 456 G CA -0.106 44.994 45.100 0.000 0.000 0.810 456 G HN 1.871 nan 8.290 nan 0.000 0.508 457 Y N -1.842 118.525 120.300 0.113 0.000 2.615 457 Y HA 0.796 5.346 4.550 -0.000 0.000 0.341 457 Y C -0.840 175.145 175.900 0.141 0.000 1.089 457 Y CA -1.784 56.422 58.100 0.176 0.000 1.049 457 Y CB 1.914 40.558 38.460 0.306 0.000 1.296 457 Y HN 1.142 nan 8.280 nan 0.000 0.470 458 V N 0.055 120.214 119.914 0.408 0.000 2.655 458 V HA 0.754 4.874 4.120 -0.000 0.000 0.301 458 V C -0.444 175.769 176.094 0.199 0.000 1.082 458 V CA 0.265 62.691 62.300 0.209 0.000 0.899 458 V CB 0.876 32.738 31.823 0.065 0.000 1.014 458 V HN 1.433 nan 8.190 nan 0.000 0.429 459 T N 1.950 116.554 114.554 0.083 0.000 2.888 459 T HA 0.446 4.796 4.350 -0.000 0.000 0.283 459 T C 0.772 175.450 174.700 -0.037 0.000 1.013 459 T CA 0.116 62.172 62.100 -0.073 0.000 0.938 459 T CB 1.557 70.160 68.868 -0.443 0.000 1.298 459 T HN 1.059 nan 8.240 nan 0.000 0.580 460 N N -0.492 118.177 118.700 -0.053 0.000 2.230 460 N HA 0.099 4.839 4.740 -0.000 0.000 0.202 460 N C 0.786 176.269 175.510 -0.045 0.000 1.119 460 N CA -0.280 52.757 53.050 -0.021 0.000 0.851 460 N CB 0.039 38.541 38.487 0.025 0.000 0.990 460 N HN 0.585 nan 8.380 nan 0.000 0.497 461 R N -0.117 120.338 120.500 -0.075 0.000 2.613 461 R HA 0.236 4.576 4.340 -0.000 0.000 0.361 461 R C 0.472 176.744 176.300 -0.045 0.000 1.072 461 R CA 0.295 56.358 56.100 -0.062 0.000 1.089 461 R CB 0.351 30.600 30.300 -0.086 0.000 1.343 461 R HN 0.274 nan 8.270 nan 0.000 0.571 462 G N 1.787 110.563 108.800 -0.041 0.000 2.228 462 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.270 462 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.270 462 G C 0.450 175.346 174.900 -0.007 0.000 0.976 462 G CA 0.381 45.466 45.100 -0.025 0.000 0.636 462 G HN 0.266 nan 8.290 nan 0.000 0.542 463 R N 0.207 120.711 120.500 0.008 0.000 2.919 463 R HA 0.502 4.841 4.340 -0.000 0.000 0.284 463 R C 0.594 176.942 176.300 0.080 0.000 1.104 463 R CA 0.893 57.034 56.100 0.069 0.000 1.207 463 R CB 0.189 30.583 30.300 0.157 0.000 1.162 463 R HN 0.770 nan 8.270 nan 0.000 0.561 464 Q N -0.209 119.616 119.800 0.041 0.000 2.848 464 Q HA 0.412 4.752 4.340 -0.000 0.000 0.288 464 Q C -2.001 173.777 176.000 -0.370 0.000 0.907 464 Q CA -0.900 54.792 55.803 -0.186 0.000 0.792 464 Q CB 1.828 30.499 28.738 -0.112 0.000 1.534 464 Q HN 0.555 nan 8.270 nan 0.000 0.419 465 K N 0.498 120.552 120.400 -0.578 0.000 2.610 465 K HA 0.558 4.878 4.320 -0.000 0.000 0.278 465 K C -1.991 174.412 176.600 -0.328 0.000 0.964 465 K CA -0.267 55.766 56.287 -0.424 0.000 0.859 465 K CB 2.415 34.614 32.500 -0.502 0.000 1.434 465 K HN 0.658 nan 8.250 nan 0.000 0.410 466 V N 0.551 120.363 119.914 -0.171 0.000 2.791 466 V HA 0.322 4.442 4.120 -0.000 0.000 0.258 466 V C -0.363 175.698 176.094 -0.055 0.000 0.875 466 V CA -1.039 61.201 62.300 -0.100 0.000 0.922 466 V CB 0.761 32.539 31.823 -0.074 0.000 1.034 466 V HN 0.408 nan 8.190 nan 0.000 0.492 467 V N 2.098 121.986 119.914 -0.042 0.000 2.963 467 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 467 V C 0.929 177.022 176.094 -0.002 0.000 1.077 467 V CA 0.957 63.246 62.300 -0.019 0.000 1.124 467 V CB 1.696 33.511 31.823 -0.013 0.000 0.987 467 V HN 0.903 nan 8.190 nan 0.000 0.487 468 T N 5.493 120.048 114.554 0.002 0.000 2.823 468 T HA 0.690 5.040 4.350 -0.000 0.000 0.279 468 T C -0.640 174.070 174.700 0.017 0.000 0.998 468 T CA -0.248 61.857 62.100 0.008 0.000 0.994 468 T CB 0.616 69.486 68.868 0.003 0.000 0.960 468 T HN 0.387 nan 8.240 nan 0.000 0.448 469 L N 2.257 123.493 121.223 0.021 0.000 2.354 469 L HA 0.696 5.035 4.340 -0.000 0.000 0.264 469 L C 0.058 176.942 176.870 0.024 0.000 1.008 469 L CA -0.764 54.093 54.840 0.028 0.000 0.819 469 L CB 2.646 44.727 42.059 0.037 0.000 1.339 469 L HN 0.512 nan 8.230 nan 0.000 0.420 470 T N -0.200 114.369 114.554 0.025 0.000 2.893 470 T HA 0.245 4.595 4.350 -0.000 0.000 0.293 470 T C -1.039 173.675 174.700 0.022 0.000 1.027 470 T CA -0.379 61.734 62.100 0.021 0.000 0.988 470 T CB 1.169 70.048 68.868 0.019 0.000 1.043 470 T HN 0.645 nan 8.240 nan 0.000 0.461 471 D N 1.962 122.373 120.400 0.019 0.000 2.904 471 D HA -0.139 4.501 4.640 -0.000 0.000 0.231 471 D C -0.250 176.062 176.300 0.021 0.000 1.185 471 D CA 1.181 55.192 54.000 0.018 0.000 0.783 471 D CB -0.195 40.615 40.800 0.017 0.000 0.961 471 D HN 0.509 nan 8.370 nan 0.000 0.409 472 T N -0.869 113.697 114.554 0.020 0.000 2.887 472 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 472 T C -0.305 174.404 174.700 0.015 0.000 1.087 472 T CA 0.111 62.224 62.100 0.023 0.000 1.009 472 T CB 2.048 70.935 68.868 0.031 0.000 1.203 472 T HN 0.196 nan 8.240 nan 0.000 0.518 473 T N 0.715 115.276 114.554 0.011 0.000 2.924 473 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 473 T C 0.964 175.657 174.700 -0.010 0.000 1.045 473 T CA -0.794 61.301 62.100 -0.008 0.000 1.015 473 T CB 1.397 70.249 68.868 -0.027 0.000 1.103 473 T HN 0.442 nan 8.240 nan 0.000 0.496 474 N N 0.566 119.253 118.700 -0.023 0.000 2.043 474 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 474 N C 1.960 177.449 175.510 -0.034 0.000 1.037 474 N CA 1.670 54.711 53.050 -0.014 0.000 0.851 474 N CB -0.492 37.987 38.487 -0.012 0.000 1.027 474 N HN 0.686 nan 8.380 nan 0.000 0.422 475 Q N 0.678 120.396 119.800 -0.136 0.000 1.967 475 Q HA -0.176 4.164 4.340 -0.000 0.000 0.210 475 Q C 1.879 177.877 176.000 -0.003 0.000 1.005 475 Q CA 1.718 57.369 55.803 -0.253 0.000 0.862 475 Q CB -0.267 28.125 28.738 -0.576 0.000 0.939 475 Q HN 0.358 nan 8.270 nan 0.000 0.417 476 K N -0.116 120.290 120.400 0.011 0.000 2.228 476 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 476 K C 2.202 178.858 176.600 0.094 0.000 1.045 476 K CA 1.729 58.064 56.287 0.081 0.000 0.931 476 K CB -0.224 32.312 32.500 0.061 0.000 0.727 476 K HN 0.453 nan 8.250 nan 0.000 0.458 477 T N -1.369 113.230 114.554 0.075 0.000 2.978 477 T HA -0.027 4.323 4.350 -0.000 0.000 0.262 477 T C 1.526 176.290 174.700 0.105 0.000 1.063 477 T CA 0.467 62.617 62.100 0.083 0.000 1.140 477 T CB -0.037 68.869 68.868 0.062 0.000 0.886 477 T HN 0.243 nan 8.240 nan 0.000 0.470 478 E N 1.461 121.732 120.200 0.118 0.000 2.265 478 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 478 E C 1.961 178.655 176.600 0.156 0.000 0.996 478 E CA 0.750 57.236 56.400 0.142 0.000 0.832 478 E CB -0.365 29.439 29.700 0.173 0.000 0.756 478 E HN 0.493 nan 8.360 nan 0.000 0.491 479 L N 0.415 121.739 121.223 0.168 0.000 2.354 479 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 479 L C 2.551 179.510 176.870 0.147 0.000 1.091 479 L CA 0.299 55.222 54.840 0.139 0.000 0.828 479 L CB -0.019 42.124 42.059 0.140 0.000 0.973 479 L HN -0.020 nan 8.230 nan 0.000 0.461 480 Q N 0.228 120.126 119.800 0.163 0.000 2.083 480 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 480 Q C 2.418 178.536 176.000 0.196 0.000 0.969 480 Q CA 1.586 57.518 55.803 0.215 0.000 0.838 480 Q CB -0.194 28.643 28.738 0.164 0.000 0.900 480 Q HN 0.483 nan 8.270 nan 0.000 0.436 481 A N 1.119 124.028 122.820 0.149 0.000 1.873 481 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 481 A C 2.155 179.824 177.584 0.142 0.000 1.193 481 A CA 1.584 53.708 52.037 0.143 0.000 0.629 481 A CB -0.876 18.203 19.000 0.132 0.000 0.826 481 A HN 0.356 nan 8.150 nan 0.000 0.447 482 I N -1.875 118.768 120.570 0.122 0.000 2.286 482 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 482 I C 2.473 178.647 176.117 0.095 0.000 1.115 482 I CA 1.404 62.749 61.300 0.075 0.000 1.392 482 I CB -0.358 37.671 38.000 0.049 0.000 1.065 482 I HN 0.539 nan 8.210 nan 0.000 0.418 483 Y N 1.496 121.781 120.300 -0.025 0.000 2.128 483 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 483 Y C 2.296 178.163 175.900 -0.055 0.000 1.154 483 Y CA 1.394 59.468 58.100 -0.043 0.000 1.149 483 Y CB -0.611 37.843 38.460 -0.011 0.000 0.976 483 Y HN 0.058 nan 8.280 nan 0.000 0.505 484 L N -0.478 120.743 121.223 -0.003 0.000 2.042 484 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 484 L C 2.568 179.343 176.870 -0.159 0.000 1.076 484 L CA 1.577 56.374 54.840 -0.071 0.000 0.749 484 L CB -0.954 41.198 42.059 0.154 0.000 0.893 484 L HN 0.339 nan 8.230 nan 0.000 0.432 485 A N -0.697 121.974 122.820 -0.248 0.000 2.015 485 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 485 A C 2.166 179.240 177.584 -0.850 0.000 1.163 485 A CA 1.025 52.579 52.037 -0.805 0.000 0.646 485 A CB -0.330 18.369 19.000 -0.502 0.000 0.806 485 A HN 0.413 nan 8.150 nan 0.000 0.448 486 L N -1.234 119.755 121.223 -0.390 0.000 2.209 486 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 486 L C 2.785 179.521 176.870 -0.222 0.000 1.094 486 L CA 0.780 55.465 54.840 -0.258 0.000 0.790 486 L CB -0.372 41.649 42.059 -0.063 0.000 0.932 486 L HN 0.485 nan 8.230 nan 0.000 0.447 487 Q N -0.065 119.602 119.800 -0.222 0.000 2.079 487 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 487 Q C 0.167 176.070 176.000 -0.162 0.000 0.974 487 Q CA 1.081 56.773 55.803 -0.184 0.000 0.840 487 Q CB 0.144 28.714 28.738 -0.281 0.000 0.898 487 Q HN 0.463 nan 8.270 nan 0.000 0.430 488 D N -0.779 119.482 120.400 -0.232 0.000 2.738 488 D HA 0.048 4.688 4.640 -0.000 0.000 0.246 488 D C 0.691 176.899 176.300 -0.153 0.000 1.270 488 D CA 0.115 54.045 54.000 -0.115 0.000 0.833 488 D CB 0.563 41.392 40.800 0.048 0.000 1.040 488 D HN 0.116 nan 8.370 nan 0.000 0.487 489 S N -1.284 114.268 115.700 -0.246 0.000 2.670 489 S HA 0.394 4.863 4.470 -0.000 0.000 0.241 489 S C 1.236 175.855 174.600 0.030 0.000 1.077 489 S CA 0.235 58.355 58.200 -0.133 0.000 0.899 489 S CB 0.522 63.416 63.200 -0.509 0.000 0.835 489 S HN 0.354 nan 8.310 nan 0.000 0.481 490 G N 2.559 111.343 108.800 -0.026 0.000 2.880 490 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.686 490 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.686 490 G C 0.418 175.329 174.900 0.019 0.000 1.505 490 G CA -0.356 44.749 45.100 0.008 0.000 1.057 490 G HN 0.846 nan 8.290 nan 0.000 0.599 491 L N -0.537 120.697 121.223 0.018 0.000 2.636 491 L HA -0.304 4.035 4.340 -0.000 0.000 0.217 491 L C 1.310 178.200 176.870 0.033 0.000 1.138 491 L CA 2.692 57.548 54.840 0.026 0.000 0.842 491 L CB -0.727 41.350 42.059 0.030 0.000 0.958 491 L HN 0.848 nan 8.230 nan 0.000 0.440 492 E N -0.858 119.369 120.200 0.045 0.000 2.255 492 E HA 0.572 4.921 4.350 -0.000 0.000 0.256 492 E C -0.986 175.662 176.600 0.079 0.000 0.887 492 E CA -0.257 56.176 56.400 0.055 0.000 0.782 492 E CB 2.913 32.643 29.700 0.051 0.000 1.214 492 E HN 0.035 nan 8.360 nan 0.000 0.417 493 V N 3.106 123.070 119.914 0.083 0.000 2.962 493 V HA 0.460 4.580 4.120 -0.000 0.000 0.313 493 V C -1.428 174.747 176.094 0.136 0.000 1.099 493 V CA -0.631 61.748 62.300 0.131 0.000 0.971 493 V CB 2.223 34.102 31.823 0.093 0.000 1.028 493 V HN 0.690 nan 8.190 nan 0.000 0.430 494 N N 5.333 124.135 118.700 0.170 0.000 2.417 494 N HA 0.676 5.416 4.740 -0.000 0.000 0.300 494 N C -1.337 174.255 175.510 0.136 0.000 1.102 494 N CA -0.654 52.498 53.050 0.170 0.000 0.886 494 N CB 2.098 40.671 38.487 0.143 0.000 1.203 494 N HN 0.522 nan 8.380 nan 0.000 0.496 495 I N 1.652 122.264 120.570 0.069 0.000 2.500 495 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 495 I C -0.669 175.417 176.117 -0.052 0.000 1.063 495 I CA -0.939 60.378 61.300 0.027 0.000 1.062 495 I CB 2.120 40.122 38.000 0.003 0.000 1.223 495 I HN 0.210 nan 8.210 nan 0.000 0.435 496 V N 5.279 125.112 119.914 -0.136 0.000 2.334 496 V HA 0.563 4.683 4.120 -0.000 0.000 0.281 496 V C -0.279 175.767 176.094 -0.081 0.000 1.016 496 V CA 0.300 62.486 62.300 -0.190 0.000 0.832 496 V CB 1.538 33.107 31.823 -0.424 0.000 0.999 496 V HN 0.843 nan 8.190 nan 0.000 0.439 497 T N 3.180 117.706 114.554 -0.047 0.000 2.952 497 T HA 0.518 4.868 4.350 -0.000 0.000 0.286 497 T C 0.408 175.042 174.700 -0.111 0.000 1.024 497 T CA 0.214 62.316 62.100 0.002 0.000 1.029 497 T CB 1.661 70.579 68.868 0.083 0.000 1.094 497 T HN 0.911 nan 8.240 nan 0.000 0.515 498 D N 0.278 120.642 120.400 -0.060 0.000 2.398 498 D HA 0.211 4.851 4.640 -0.000 0.000 0.210 498 D C 0.384 176.906 176.300 0.370 0.000 1.094 498 D CA -0.149 53.754 54.000 -0.163 0.000 0.839 498 D CB 0.211 40.918 40.800 -0.155 0.000 0.963 498 D HN 0.255 nan 8.370 nan 0.000 0.506 499 S N 0.914 116.837 115.700 0.372 0.000 2.494 499 S HA 0.039 4.509 4.470 -0.000 0.000 0.312 499 S C 1.111 175.917 174.600 0.343 0.000 1.121 499 S CA -0.380 58.039 58.200 0.366 0.000 1.068 499 S CB 0.690 64.045 63.200 0.258 0.000 1.141 499 S HN 0.202 nan 8.310 nan 0.000 0.527 500 Q N 4.252 124.168 119.800 0.194 0.000 2.096 500 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 500 Q C 1.462 177.444 176.000 -0.030 0.000 0.982 500 Q CA 2.046 57.725 55.803 -0.206 0.000 0.850 500 Q CB -0.335 28.235 28.738 -0.279 0.000 0.901 500 Q HN 0.926 nan 8.270 nan 0.000 0.422 501 Y N 0.123 120.407 120.300 -0.026 0.000 2.002 501 Y HA -0.373 4.177 4.550 -0.000 0.000 0.268 501 Y C 2.020 177.921 175.900 0.002 0.000 1.177 501 Y CA 2.387 60.485 58.100 -0.003 0.000 1.111 501 Y CB -0.887 37.592 38.460 0.033 0.000 0.952 501 Y HN 0.216 nan 8.280 nan 0.000 0.491 502 A N -0.303 122.460 122.820 -0.096 0.000 1.929 502 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 502 A C 2.150 179.651 177.584 -0.139 0.000 1.176 502 A CA 1.294 53.210 52.037 -0.201 0.000 0.628 502 A CB -1.152 17.853 19.000 0.007 0.000 0.816 502 A HN 0.548 nan 8.150 nan 0.000 0.444 503 L N 0.476 121.666 121.223 -0.054 0.000 1.944 503 L HA -0.101 4.239 4.340 -0.000 0.000 0.218 503 L C 2.452 179.257 176.870 -0.109 0.000 1.075 503 L CA 2.628 57.435 54.840 -0.054 0.000 0.767 503 L CB -1.518 40.517 42.059 -0.041 0.000 0.890 503 L HN 0.344 nan 8.230 nan 0.000 0.434 504 G N 0.225 108.929 108.800 -0.160 0.000 2.703 504 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.222 504 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.222 504 G C 1.644 176.478 174.900 -0.111 0.000 1.183 504 G CA 1.662 46.654 45.100 -0.180 0.000 0.775 504 G HN 0.535 nan 8.290 nan 0.000 0.615 505 I N 0.554 121.010 120.570 -0.189 0.000 2.226 505 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 505 I C 2.745 178.807 176.117 -0.091 0.000 1.100 505 I CA 1.050 62.233 61.300 -0.195 0.000 1.374 505 I CB -0.375 37.354 38.000 -0.452 0.000 1.057 505 I HN 0.231 nan 8.210 nan 0.000 0.413 506 I N 0.152 120.679 120.570 -0.072 0.000 2.406 506 I HA -0.243 3.927 4.170 -0.000 0.000 0.249 506 I C 2.568 178.753 176.117 0.114 0.000 1.122 506 I CA 0.921 62.236 61.300 0.025 0.000 1.431 506 I CB -0.392 37.600 38.000 -0.013 0.000 1.087 506 I HN 0.257 nan 8.210 nan 0.000 0.424 507 Q N 1.241 121.082 119.800 0.069 0.000 2.234 507 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 507 Q C 1.635 177.752 176.000 0.194 0.000 0.980 507 Q CA 1.598 57.461 55.803 0.099 0.000 0.869 507 Q CB -0.021 28.733 28.738 0.027 0.000 0.912 507 Q HN 0.529 nan 8.270 nan 0.000 0.436 508 A N 0.183 123.153 122.820 0.251 0.000 2.579 508 A HA 0.093 4.412 4.320 -0.000 0.000 0.273 508 A C -0.482 177.230 177.584 0.213 0.000 1.363 508 A CA -0.283 51.961 52.037 0.345 0.000 0.953 508 A CB -0.309 18.994 19.000 0.505 0.000 1.034 508 A HN 0.451 nan 8.150 nan 0.000 0.536 509 Q N -0.761 119.125 119.800 0.143 0.000 2.402 509 Q HA -0.170 4.170 4.340 -0.000 0.000 0.370 509 Q C -2.302 173.709 176.000 0.017 0.000 1.334 509 Q CA 0.138 55.921 55.803 -0.033 0.000 1.151 509 Q CB -1.599 26.972 28.738 -0.278 0.000 1.324 509 Q HN 0.433 nan 8.270 nan 0.000 0.332 510 P HA -0.047 nan 4.420 nan 0.000 0.269 510 P C 0.088 177.501 177.300 0.189 0.000 1.215 510 P CA 0.291 63.479 63.100 0.147 0.000 0.780 510 P CB 0.560 32.333 31.700 0.121 0.000 0.898 511 D N -0.001 120.488 120.400 0.149 0.000 2.556 511 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 511 D C -0.400 175.950 176.300 0.083 0.000 1.296 511 D CA -0.026 54.075 54.000 0.168 0.000 0.807 511 D CB 0.103 41.043 40.800 0.234 0.000 1.084 511 D HN 0.366 nan 8.370 nan 0.000 0.510 512 Q N -0.625 119.230 119.800 0.092 0.000 2.479 512 Q HA 0.607 4.947 4.340 -0.000 0.000 0.276 512 Q C -1.550 174.521 176.000 0.118 0.000 0.989 512 Q CA -0.842 55.003 55.803 0.070 0.000 0.864 512 Q CB 2.222 30.997 28.738 0.062 0.000 1.444 512 Q HN 0.019 nan 8.270 nan 0.000 0.388 513 S N -0.230 115.536 115.700 0.110 0.000 2.565 513 S HA 0.257 4.726 4.470 -0.000 0.000 0.269 513 S C -0.533 174.124 174.600 0.095 0.000 1.153 513 S CA -0.492 57.819 58.200 0.185 0.000 0.835 513 S CB 1.848 65.239 63.200 0.317 0.000 1.122 513 S HN 0.727 nan 8.310 nan 0.000 0.462 514 E N 0.857 121.093 120.200 0.061 0.000 2.216 514 E HA 0.035 4.384 4.350 -0.000 0.000 0.192 514 E C 0.424 177.047 176.600 0.037 0.000 0.988 514 E CA 0.480 56.889 56.400 0.015 0.000 0.834 514 E CB 0.235 29.913 29.700 -0.038 0.000 0.772 514 E HN 0.531 nan 8.360 nan 0.000 0.479 515 S N 0.507 116.263 115.700 0.093 0.000 2.525 515 S HA 0.085 4.555 4.470 -0.000 0.000 0.278 515 S C 0.763 175.397 174.600 0.057 0.000 1.234 515 S CA -0.680 57.579 58.200 0.098 0.000 1.058 515 S CB 1.292 64.595 63.200 0.171 0.000 0.983 515 S HN 0.003 nan 8.310 nan 0.000 0.495 516 E N 3.438 123.650 120.200 0.021 0.000 2.385 516 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 516 E C 1.617 178.173 176.600 -0.073 0.000 1.013 516 E CA 0.089 56.476 56.400 -0.021 0.000 0.866 516 E CB -0.108 29.583 29.700 -0.016 0.000 0.832 516 E HN 0.694 nan 8.360 nan 0.000 0.500 517 L N 0.811 122.005 121.223 -0.047 0.000 2.046 517 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 517 L C 2.318 179.090 176.870 -0.164 0.000 1.077 517 L CA 0.968 55.743 54.840 -0.108 0.000 0.747 517 L CB -0.105 41.953 42.059 -0.002 0.000 0.896 517 L HN -0.016 nan 8.230 nan 0.000 0.432 518 V N 0.245 120.121 119.914 -0.063 0.000 2.515 518 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 518 V C 2.033 178.057 176.094 -0.116 0.000 1.058 518 V CA 1.861 64.105 62.300 -0.093 0.000 1.064 518 V CB -0.593 31.210 31.823 -0.034 0.000 0.675 518 V HN 0.513 nan 8.190 nan 0.000 0.461 519 N N -0.314 118.331 118.700 -0.090 0.000 2.188 519 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 519 N C 1.884 177.294 175.510 -0.167 0.000 1.018 519 N CA 1.136 54.127 53.050 -0.098 0.000 0.858 519 N CB -0.160 38.293 38.487 -0.058 0.000 0.989 519 N HN 0.520 nan 8.380 nan 0.000 0.426 520 Q N 0.561 120.194 119.800 -0.278 0.000 1.975 520 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 520 Q C 2.174 177.947 176.000 -0.378 0.000 0.990 520 Q CA 1.203 56.752 55.803 -0.422 0.000 0.845 520 Q CB -0.698 27.410 28.738 -1.049 0.000 0.913 520 Q HN 0.423 nan 8.270 nan 0.000 0.420 521 I N 0.700 121.002 120.570 -0.447 0.000 2.181 521 I HA -0.330 3.840 4.170 -0.000 0.000 0.247 521 I C 2.342 178.324 176.117 -0.224 0.000 1.081 521 I CA 1.262 62.403 61.300 -0.265 0.000 1.340 521 I CB -0.390 37.481 38.000 -0.214 0.000 1.036 521 I HN 0.114 nan 8.210 nan 0.000 0.417 522 I N 0.234 120.695 120.570 -0.183 0.000 2.179 522 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 522 I C 2.546 178.574 176.117 -0.148 0.000 1.088 522 I CA 1.569 62.784 61.300 -0.142 0.000 1.357 522 I CB -0.372 37.616 38.000 -0.020 0.000 1.051 522 I HN 0.170 nan 8.210 nan 0.000 0.409 523 E N -0.063 120.062 120.200 -0.126 0.000 2.097 523 E HA -0.267 4.082 4.350 -0.000 0.000 0.196 523 E C 1.985 178.536 176.600 -0.083 0.000 1.000 523 E CA 1.246 57.588 56.400 -0.097 0.000 0.804 523 E CB 0.127 29.778 29.700 -0.081 0.000 0.740 523 E HN 0.337 nan 8.360 nan 0.000 0.454 524 Q N 0.129 119.873 119.800 -0.093 0.000 1.098 524 Q HA -0.135 4.205 4.340 -0.000 0.000 0.752 524 Q C 2.298 178.217 176.000 -0.135 0.000 0.899 524 Q CA 1.153 56.913 55.803 -0.073 0.000 0.894 524 Q CB -1.074 27.632 28.738 -0.053 0.000 0.959 524 Q HN 0.295 nan 8.270 nan 0.000 0.280 525 L N -0.100 120.988 121.223 -0.225 0.000 2.539 525 L HA -0.369 3.970 4.340 -0.000 0.000 0.223 525 L C 2.221 178.937 176.870 -0.256 0.000 1.139 525 L CA 1.985 56.599 54.840 -0.378 0.000 0.854 525 L CB -1.050 40.498 42.059 -0.853 0.000 0.954 525 L HN 0.378 nan 8.230 nan 0.000 0.445 526 I N -1.581 118.898 120.570 -0.152 0.000 2.226 526 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 526 I C 2.629 178.803 176.117 0.096 0.000 1.100 526 I CA 1.395 62.763 61.300 0.114 0.000 1.374 526 I CB -0.432 37.693 38.000 0.208 0.000 1.057 526 I HN 0.258 nan 8.210 nan 0.000 0.413 527 K N 1.499 121.917 120.400 0.029 0.000 1.978 527 K HA -0.137 4.183 4.320 -0.000 0.000 0.214 527 K C 1.032 177.650 176.600 0.031 0.000 1.049 527 K CA 1.156 57.460 56.287 0.029 0.000 0.939 527 K CB -0.005 32.498 32.500 0.004 0.000 0.721 527 K HN 0.232 nan 8.250 nan 0.000 0.441 528 K N 0.304 120.708 120.400 0.006 0.000 2.171 528 K HA -0.195 4.125 4.320 -0.000 0.000 0.248 528 K C 1.131 177.756 176.600 0.042 0.000 1.068 528 K CA 1.157 57.452 56.287 0.013 0.000 0.777 528 K CB 0.108 32.602 32.500 -0.009 0.000 1.061 528 K HN 0.347 nan 8.250 nan 0.000 0.535 529 E N -0.588 119.639 120.200 0.046 0.000 2.633 529 E HA 0.061 4.411 4.350 -0.000 0.000 0.222 529 E C -0.728 175.911 176.600 0.065 0.000 0.899 529 E CA -0.114 56.321 56.400 0.059 0.000 1.292 529 E CB 0.800 30.529 29.700 0.049 0.000 1.257 529 E HN 0.265 nan 8.360 nan 0.000 0.626 530 K N 0.914 121.351 120.400 0.062 0.000 2.589 530 K HA 0.353 4.673 4.320 -0.000 0.000 0.253 530 K C -1.657 174.990 176.600 0.078 0.000 0.974 530 K CA -0.595 55.737 56.287 0.076 0.000 0.835 530 K CB 2.317 34.857 32.500 0.067 0.000 1.272 530 K HN -0.041 nan 8.250 nan 0.000 0.444 531 V N 3.754 123.727 119.914 0.097 0.000 2.509 531 V HA 0.238 4.357 4.120 -0.000 0.000 0.289 531 V C -1.149 175.023 176.094 0.131 0.000 1.026 531 V CA -0.974 61.378 62.300 0.088 0.000 0.872 531 V CB 1.319 33.158 31.823 0.027 0.000 1.017 531 V HN 0.701 nan 8.190 nan 0.000 0.436 532 Y N 5.944 126.260 120.300 0.026 0.000 2.323 532 Y HA 0.808 5.358 4.550 -0.000 0.000 0.331 532 Y C -0.745 175.164 175.900 0.016 0.000 1.092 532 Y CA -0.832 57.283 58.100 0.026 0.000 1.150 532 Y CB 1.712 40.182 38.460 0.017 0.000 1.200 532 Y HN 0.621 nan 8.280 nan 0.000 0.472 533 L N 5.383 126.278 121.223 -0.547 0.000 2.422 533 L HA 0.974 5.314 4.340 -0.000 0.000 0.264 533 L C -1.660 174.908 176.870 -0.503 0.000 0.984 533 L CA -0.442 54.195 54.840 -0.339 0.000 0.819 533 L CB 1.867 43.828 42.059 -0.163 0.000 1.330 533 L HN 0.790 nan 8.230 nan 0.000 0.410 534 A N 2.975 125.653 122.820 -0.237 0.000 2.609 534 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 534 A C -2.476 175.123 177.584 0.025 0.000 1.096 534 A CA -0.514 51.451 52.037 -0.121 0.000 0.684 534 A CB 0.852 19.826 19.000 -0.042 0.000 1.282 534 A HN 0.834 nan 8.150 nan 0.000 0.412 535 W N 0.829 122.083 121.300 -0.075 0.000 2.666 535 W HA 0.637 5.297 4.660 -0.000 0.000 0.334 535 W C -0.932 175.579 176.519 -0.014 0.000 1.051 535 W CA -0.189 57.129 57.345 -0.045 0.000 1.224 535 W CB 2.075 31.502 29.460 -0.054 0.000 1.405 535 W HN 1.126 nan 8.180 nan 0.000 0.513 536 V N 3.357 122.400 119.914 -1.453 0.000 2.851 536 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 536 V C -2.746 172.397 176.094 -1.585 0.000 1.129 536 V CA -2.817 58.777 62.300 -1.175 0.000 0.932 536 V CB 1.668 33.194 31.823 -0.494 0.000 1.024 536 V HN 0.470 nan 8.190 nan 0.000 0.426 537 P HA 0.298 nan 4.420 nan 0.000 0.264 537 P C 0.066 177.154 177.300 -0.352 0.000 1.193 537 P CA 0.717 63.493 63.100 -0.541 0.000 0.763 537 P CB 0.728 32.336 31.700 -0.153 0.000 0.810 538 A N 3.627 126.275 122.820 -0.286 0.000 2.287 538 A HA 0.386 4.705 4.320 -0.000 0.000 0.273 538 A C 0.370 177.782 177.584 -0.287 0.000 1.091 538 A CA -0.136 51.707 52.037 -0.324 0.000 0.817 538 A CB -0.405 18.339 19.000 -0.426 0.000 1.069 538 A HN 0.751 nan 8.150 nan 0.000 0.492 539 H N -1.967 117.093 119.070 -0.016 0.000 3.022 539 H HA -0.104 4.452 4.556 -0.000 0.000 0.258 539 H C -0.209 175.112 175.328 -0.012 0.000 1.212 539 H CA 1.253 57.297 56.048 -0.006 0.000 1.126 539 H CB -1.750 28.017 29.762 0.009 0.000 1.267 539 H HN 0.594 nan 8.280 nan 0.000 0.345 540 K N -0.667 119.764 120.400 0.052 0.000 2.316 540 K HA 0.676 4.995 4.320 -0.000 0.000 0.234 540 K C 1.700 178.305 176.600 0.008 0.000 1.054 540 K CA 0.046 56.345 56.287 0.020 0.000 0.879 540 K CB 0.473 32.958 32.500 -0.026 0.000 1.252 540 K HN 0.069 nan 8.250 nan 0.000 0.471 541 G N 0.818 109.618 108.800 0.000 0.000 2.739 541 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 541 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 541 G C -0.147 174.742 174.900 -0.018 0.000 1.298 541 G CA 1.167 46.263 45.100 -0.007 0.000 0.804 541 G HN 0.623 nan 8.290 nan 0.000 0.623 542 I N 1.817 122.378 120.570 -0.014 0.000 2.754 542 I HA -0.144 4.026 4.170 -0.000 0.000 0.126 542 I C 1.287 177.383 176.117 -0.034 0.000 0.885 542 I CA 0.169 61.471 61.300 0.003 0.000 2.786 542 I CB -1.712 36.291 38.000 0.005 0.000 0.576 542 I HN 0.251 nan 8.210 nan 0.000 0.352 543 G N 3.858 112.587 108.800 -0.120 0.000 2.343 543 G HA2 0.438 4.398 3.960 -0.000 0.000 0.254 543 G HA3 0.438 4.398 3.960 -0.000 0.000 0.254 543 G C 1.071 175.686 174.900 -0.475 0.000 1.277 543 G CA 0.108 45.069 45.100 -0.231 0.000 0.909 543 G HN 1.550 nan 8.290 nan 0.000 0.502 544 G N 1.650 110.272 108.800 -0.296 0.000 2.254 544 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 544 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 544 G C 0.657 175.655 174.900 0.162 0.000 1.003 544 G CA 0.358 45.354 45.100 -0.174 0.000 0.622 544 G HN 1.037 nan 8.290 nan 0.000 0.507 545 N N 0.000 118.766 118.700 0.110 0.000 1.763 545 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 545 N CA 0.000 53.085 53.050 0.058 0.000 0.885 545 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 545 N HN 0.000 nan 8.380 nan 0.000 0.667