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 2won_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 GIGGNEQVDK DATA SEQUENCE LVSAGIRK 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 0.000 177.354 177.300 0.090 0.000 1.155 1 P CA 0.000 63.140 63.100 0.067 0.000 0.800 1 P CB 0.000 31.736 31.700 0.061 0.000 0.726 2 I N 0.188 120.809 120.570 0.085 0.000 2.503 2 I HA 0.293 4.460 4.170 -0.004 0.000 0.282 2 I C 0.064 176.249 176.117 0.113 0.000 1.059 2 I CA -0.618 60.745 61.300 0.104 0.000 1.081 2 I CB 1.886 39.934 38.000 0.081 0.000 1.210 2 I HN 0.367 nan 8.210 nan 0.000 0.450 3 S N 7.709 123.501 115.700 0.154 0.000 2.573 3 S HA 0.068 4.535 4.470 -0.004 0.000 0.297 3 S C -1.240 173.476 174.600 0.193 0.000 1.280 3 S CA -0.532 57.788 58.200 0.201 0.000 1.061 3 S CB 0.552 63.895 63.200 0.239 0.000 0.812 3 S HN 0.499 nan 8.310 nan 0.000 0.500 4 P HA 0.125 nan 4.420 nan 0.000 0.253 4 P C 0.533 178.019 177.300 0.311 0.000 1.281 4 P CA -0.069 63.131 63.100 0.167 0.000 0.792 4 P CB -0.255 31.444 31.700 -0.001 0.000 1.193 5 I N 0.565 121.366 120.570 0.384 0.000 2.710 5 I HA 0.004 4.172 4.170 -0.004 0.000 0.286 5 I C 0.731 176.945 176.117 0.161 0.000 1.181 5 I CA -0.304 61.163 61.300 0.277 0.000 1.430 5 I CB 0.564 38.624 38.000 0.101 0.000 1.367 5 I HN -0.067 nan 8.210 nan 0.000 0.577 6 E N 5.006 125.282 120.200 0.126 0.000 2.481 6 E HA -0.040 4.307 4.350 -0.004 0.000 0.263 6 E C -0.289 176.353 176.600 0.071 0.000 0.992 6 E CA 0.037 56.490 56.400 0.089 0.000 0.938 6 E CB 0.592 30.333 29.700 0.068 0.000 0.933 6 E HN 0.691 nan 8.360 nan 0.000 0.453 7 T N -0.164 114.433 114.554 0.072 0.000 2.816 7 T HA 0.297 4.645 4.350 -0.004 0.000 0.282 7 T C 0.054 174.792 174.700 0.063 0.000 0.993 7 T CA -1.023 61.120 62.100 0.071 0.000 0.994 7 T CB 1.235 70.151 68.868 0.080 0.000 1.025 7 T HN 0.181 nan 8.240 nan 0.000 0.529 8 V N 4.136 124.091 119.914 0.068 0.000 2.385 8 V HA 0.325 4.442 4.120 -0.004 0.000 0.269 8 V C -1.809 174.337 176.094 0.088 0.000 1.043 8 V CA -1.828 60.516 62.300 0.072 0.000 0.906 8 V CB 0.734 32.604 31.823 0.077 0.000 0.995 8 V HN 0.842 nan 8.190 nan 0.000 0.467 9 P HA 0.135 nan 4.420 nan 0.000 0.266 9 P C -0.706 176.648 177.300 0.090 0.000 1.215 9 P CA 0.288 63.440 63.100 0.086 0.000 0.763 9 P CB 1.014 32.755 31.700 0.069 0.000 0.806 10 V N 4.888 124.856 119.914 0.090 0.000 2.715 10 V HA 0.587 4.704 4.120 -0.004 0.000 0.310 10 V C 0.416 176.579 176.094 0.116 0.000 1.054 10 V CA -0.484 61.830 62.300 0.024 0.000 0.928 10 V CB 2.032 33.730 31.823 -0.208 0.000 1.007 10 V HN 0.666 nan 8.190 nan 0.000 0.437 11 K N 2.990 123.441 120.400 0.084 0.000 2.533 11 K HA 0.753 5.071 4.320 -0.004 0.000 0.272 11 K C -1.647 175.044 176.600 0.152 0.000 0.985 11 K CA -0.989 55.414 56.287 0.193 0.000 0.876 11 K CB 1.952 34.515 32.500 0.106 0.000 1.452 11 K HN 0.407 nan 8.250 nan 0.000 0.439 12 L N 1.592 122.881 121.223 0.109 0.000 2.456 12 L HA 0.335 4.673 4.340 -0.004 0.000 0.257 12 L C 0.222 177.082 176.870 -0.016 0.000 1.162 12 L CA -0.926 53.924 54.840 0.016 0.000 0.808 12 L CB 0.644 42.602 42.059 -0.169 0.000 1.136 12 L HN 0.570 nan 8.230 nan 0.000 0.466 13 K N 1.905 122.290 120.400 -0.025 0.000 2.485 13 K HA -0.009 4.308 4.320 -0.004 0.000 0.277 13 K C -1.589 174.998 176.600 -0.021 0.000 0.990 13 K CA -1.047 55.221 56.287 -0.031 0.000 0.994 13 K CB 0.080 32.565 32.500 -0.024 0.000 0.906 13 K HN 0.306 nan 8.250 nan 0.000 0.488 14 P HA -0.269 nan 4.420 nan 0.000 0.214 14 P C 0.787 178.088 177.300 0.002 0.000 0.989 14 P CA 1.723 64.820 63.100 -0.006 0.000 1.008 14 P CB -0.060 31.636 31.700 -0.006 0.000 0.747 15 G N -1.426 107.376 108.800 0.003 0.000 3.639 15 G HA2 0.403 4.361 3.960 -0.004 0.000 0.279 15 G HA3 0.403 4.361 3.960 -0.004 0.000 0.279 15 G C 0.062 174.968 174.900 0.011 0.000 1.312 15 G CA -0.038 45.068 45.100 0.010 0.000 1.355 15 G HN 0.153 nan 8.290 nan 0.000 0.595 16 M N -0.262 119.340 119.600 0.003 0.000 2.550 16 M HA 0.417 4.894 4.480 -0.004 0.000 0.292 16 M C -1.639 174.648 176.300 -0.021 0.000 1.221 16 M CA -0.842 54.456 55.300 -0.003 0.000 0.873 16 M CB 2.786 35.379 32.600 -0.012 0.000 1.727 16 M HN 0.039 nan 8.290 nan 0.000 0.459 17 D N -0.003 120.393 120.400 -0.007 0.000 2.423 17 D HA 0.621 5.259 4.640 -0.004 0.000 0.235 17 D C -0.068 176.190 176.300 -0.070 0.000 1.011 17 D CA 0.043 54.044 54.000 0.000 0.000 0.963 17 D CB 1.847 42.731 40.800 0.140 0.000 1.349 17 D HN 0.710 nan 8.370 nan 0.000 0.508 18 G N 0.751 109.427 108.800 -0.208 0.000 2.760 18 G HA2 0.244 4.202 3.960 -0.004 0.000 0.236 18 G HA3 0.244 4.202 3.960 -0.004 0.000 0.236 18 G C -2.274 172.671 174.900 0.076 0.000 1.243 18 G CA -0.655 44.213 45.100 -0.386 0.000 0.850 18 G HN 0.397 nan 8.290 nan 0.000 0.595 19 P HA 0.320 nan 4.420 nan 0.000 0.274 19 P C -0.549 176.937 177.300 0.310 0.000 1.231 19 P CA -0.244 62.979 63.100 0.205 0.000 0.790 19 P CB 0.846 32.666 31.700 0.200 0.000 0.951 20 K N 0.819 121.353 120.400 0.224 0.000 3.350 20 K HA 0.267 4.584 4.320 -0.004 0.000 0.167 20 K C -1.233 175.447 176.600 0.133 0.000 1.058 20 K CA -0.295 56.102 56.287 0.182 0.000 0.783 20 K CB 0.797 33.383 32.500 0.144 0.000 0.872 20 K HN 0.133 nan 8.250 nan 0.000 0.561 21 V N 2.548 122.552 119.914 0.150 0.000 2.406 21 V HA 0.142 4.259 4.120 -0.004 0.000 0.272 21 V C 0.318 176.496 176.094 0.140 0.000 1.043 21 V CA -0.861 61.521 62.300 0.136 0.000 0.915 21 V CB 0.543 32.464 31.823 0.163 0.000 0.988 21 V HN 0.438 nan 8.190 nan 0.000 0.466 22 K N 4.039 124.498 120.400 0.098 0.000 2.380 22 K HA 0.202 4.519 4.320 -0.004 0.000 0.267 22 K C 0.029 176.730 176.600 0.168 0.000 0.990 22 K CA -0.400 55.943 56.287 0.093 0.000 0.946 22 K CB 0.680 33.198 32.500 0.030 0.000 0.937 22 K HN 0.437 nan 8.250 nan 0.000 0.491 23 Q N 2.162 122.071 119.800 0.182 0.000 2.304 23 Q HA 0.088 4.425 4.340 -0.004 0.000 0.260 23 Q C -1.065 175.122 176.000 0.311 0.000 0.965 23 Q CA -0.002 55.963 55.803 0.271 0.000 0.898 23 Q CB 0.419 29.273 28.738 0.194 0.000 1.196 23 Q HN 0.541 nan 8.270 nan 0.000 0.402 24 W N 5.092 126.426 121.300 0.057 0.000 2.190 24 W HA 0.232 4.890 4.660 -0.004 0.000 0.330 24 W C -1.617 174.939 176.519 0.061 0.000 1.299 24 W CA -1.889 55.486 57.345 0.051 0.000 1.215 24 W CB -0.520 28.971 29.460 0.051 0.000 1.147 24 W HN 0.436 nan 8.180 nan 0.000 0.563 25 P HA 0.180 nan 4.420 nan 0.000 0.271 25 P C -0.708 176.705 177.300 0.188 0.000 1.226 25 P CA 0.180 63.383 63.100 0.173 0.000 0.765 25 P CB 0.815 32.583 31.700 0.114 0.000 0.835 26 L N 2.155 123.460 121.223 0.136 0.000 2.334 26 L HA 0.399 4.736 4.340 -0.004 0.000 0.270 26 L C 1.146 178.044 176.870 0.047 0.000 1.018 26 L CA -0.805 54.098 54.840 0.105 0.000 0.811 26 L CB 1.202 43.302 42.059 0.068 0.000 1.271 26 L HN 0.267 nan 8.230 nan 0.000 0.443 27 T N 0.051 114.620 114.554 0.026 0.000 2.906 27 T HA -0.080 4.268 4.350 -0.004 0.000 0.320 27 T C 1.143 175.809 174.700 -0.057 0.000 1.088 27 T CA 0.075 62.173 62.100 -0.004 0.000 1.120 27 T CB 0.829 69.696 68.868 -0.001 0.000 1.000 27 T HN 0.709 nan 8.240 nan 0.000 0.550 28 E N 1.183 121.357 120.200 -0.044 0.000 2.049 28 E HA -0.238 4.110 4.350 -0.004 0.000 0.198 28 E C 2.150 178.672 176.600 -0.130 0.000 1.007 28 E CA 1.942 58.305 56.400 -0.063 0.000 0.809 28 E CB 0.012 29.693 29.700 -0.032 0.000 0.749 28 E HN 0.857 nan 8.360 nan 0.000 0.450 29 E N 0.556 120.670 120.200 -0.144 0.000 2.058 29 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 29 E C 2.033 178.260 176.600 -0.621 0.000 0.997 29 E CA 1.282 57.525 56.400 -0.262 0.000 0.801 29 E CB -0.235 29.415 29.700 -0.084 0.000 0.746 29 E HN 0.128 nan 8.360 nan 0.000 0.450 30 K N 0.466 120.512 120.400 -0.590 0.000 2.097 30 K HA -0.053 4.264 4.320 -0.004 0.000 0.206 30 K C 2.242 178.552 176.600 -0.482 0.000 1.049 30 K CA 1.461 57.310 56.287 -0.729 0.000 0.933 30 K CB -0.151 32.080 32.500 -0.448 0.000 0.717 30 K HN 0.238 nan 8.250 nan 0.000 0.442 31 I N 1.270 121.668 120.570 -0.287 0.000 2.286 31 I HA -0.288 3.880 4.170 -0.004 0.000 0.248 31 I C 2.063 178.069 176.117 -0.186 0.000 1.115 31 I CA 1.314 62.511 61.300 -0.170 0.000 1.392 31 I CB -0.210 37.735 38.000 -0.092 0.000 1.065 31 I HN 0.130 nan 8.210 nan 0.000 0.418 32 K N 1.080 121.336 120.400 -0.239 0.000 2.026 32 K HA -0.151 4.167 4.320 -0.004 0.000 0.208 32 K C 2.328 178.785 176.600 -0.239 0.000 1.048 32 K CA 1.576 57.742 56.287 -0.202 0.000 0.929 32 K CB -0.318 32.065 32.500 -0.196 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.439 33 A N 1.764 124.322 122.820 -0.435 0.000 1.865 33 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 33 A C 2.190 179.655 177.584 -0.199 0.000 1.191 33 A CA 1.382 53.176 52.037 -0.405 0.000 0.623 33 A CB -0.836 17.677 19.000 -0.813 0.000 0.826 33 A HN 0.167 nan 8.150 nan 0.000 0.444 34 L N -0.403 120.704 121.223 -0.194 0.000 2.043 34 L HA -0.214 4.124 4.340 -0.004 0.000 0.212 34 L C 2.576 179.430 176.870 -0.025 0.000 1.075 34 L CA 1.415 56.208 54.840 -0.077 0.000 0.752 34 L CB -0.769 41.266 42.059 -0.040 0.000 0.891 34 L HN 0.275 nan 8.230 nan 0.000 0.432 35 V N 0.083 119.979 119.914 -0.029 0.000 2.287 35 V HA -0.335 3.783 4.120 -0.004 0.000 0.248 35 V C 2.522 178.613 176.094 -0.005 0.000 1.053 35 V CA 2.305 64.612 62.300 0.012 0.000 1.027 35 V CB -0.574 31.248 31.823 -0.001 0.000 0.646 35 V HN 0.576 nan 8.190 nan 0.000 0.447 36 E N -0.141 120.040 120.200 -0.031 0.000 2.072 36 E HA -0.206 4.142 4.350 -0.004 0.000 0.190 36 E C 2.202 178.789 176.600 -0.022 0.000 0.982 36 E CA 1.314 57.702 56.400 -0.020 0.000 0.803 36 E CB -0.088 29.603 29.700 -0.016 0.000 0.755 36 E HN 0.436 nan 8.360 nan 0.000 0.453 37 I N 1.590 122.146 120.570 -0.025 0.000 2.127 37 I HA -0.323 3.844 4.170 -0.004 0.000 0.241 37 I C 2.618 178.696 176.117 -0.066 0.000 1.075 37 I CA 0.916 62.204 61.300 -0.020 0.000 1.334 37 I CB -1.114 36.884 38.000 -0.004 0.000 1.040 37 I HN 0.337 nan 8.210 nan 0.000 0.405 38 C N -0.126 119.112 119.300 -0.103 0.000 2.422 38 C HA -0.149 4.309 4.460 -0.004 0.000 0.279 38 C C 2.877 177.712 174.990 -0.258 0.000 1.305 38 C CA 1.430 60.290 59.018 -0.262 0.000 1.757 38 C CB -1.400 26.121 27.740 -0.365 0.000 1.962 38 C HN 0.549 nan 8.230 nan 0.000 0.499 39 T N 0.328 114.821 114.554 -0.101 0.000 2.777 39 T HA -0.167 4.181 4.350 -0.004 0.000 0.266 39 T C 1.704 176.372 174.700 -0.054 0.000 1.040 39 T CA 1.676 63.751 62.100 -0.043 0.000 1.141 39 T CB -0.218 68.650 68.868 -0.000 0.000 0.868 39 T HN 0.545 nan 8.240 nan 0.000 0.444 40 E N 1.191 121.360 120.200 -0.051 0.000 2.031 40 E HA -0.042 4.306 4.350 -0.004 0.000 0.193 40 E C 2.189 178.753 176.600 -0.060 0.000 0.994 40 E CA 1.260 57.639 56.400 -0.036 0.000 0.800 40 E CB -0.314 29.378 29.700 -0.014 0.000 0.752 40 E HN 0.435 nan 8.360 nan 0.000 0.447 41 M N 0.069 119.608 119.600 -0.101 0.000 2.106 41 M HA -0.208 4.269 4.480 -0.004 0.000 0.259 41 M C 2.389 178.590 176.300 -0.165 0.000 1.068 41 M CA 1.819 57.028 55.300 -0.152 0.000 1.100 41 M CB -0.416 32.042 32.600 -0.235 0.000 1.351 41 M HN 0.202 nan 8.290 nan 0.000 0.404 42 E N 0.788 120.882 120.200 -0.176 0.000 2.110 42 E HA -0.236 4.111 4.350 -0.004 0.000 0.193 42 E C 1.952 178.520 176.600 -0.054 0.000 0.988 42 E CA 1.245 57.575 56.400 -0.116 0.000 0.804 42 E CB 0.052 29.718 29.700 -0.057 0.000 0.745 42 E HN 0.378 nan 8.360 nan 0.000 0.458 43 K N 0.297 120.671 120.400 -0.043 0.000 2.283 43 K HA -0.100 4.217 4.320 -0.004 0.000 0.202 43 K C 1.253 177.841 176.600 -0.021 0.000 1.048 43 K CA 1.153 57.427 56.287 -0.022 0.000 0.948 43 K CB 0.221 32.712 32.500 -0.014 0.000 0.742 43 K HN 0.127 nan 8.250 nan 0.000 0.458 44 E N -1.006 119.174 120.200 -0.033 0.000 2.463 44 E HA 0.066 4.414 4.350 -0.004 0.000 0.193 44 E C 0.688 177.272 176.600 -0.027 0.000 1.041 44 E CA 0.446 56.833 56.400 -0.021 0.000 0.879 44 E CB 0.793 30.486 29.700 -0.013 0.000 0.997 44 E HN 0.527 nan 8.360 nan 0.000 0.478 45 G N 2.478 111.254 108.800 -0.041 0.000 2.184 45 G HA2 -0.390 3.567 3.960 -0.004 0.000 0.264 45 G HA3 -0.390 3.567 3.960 -0.004 0.000 0.264 45 G C 1.021 175.884 174.900 -0.063 0.000 0.975 45 G CA 0.873 45.951 45.100 -0.036 0.000 0.642 45 G HN 0.298 nan 8.290 nan 0.000 0.536 46 K N -0.110 120.220 120.400 -0.117 0.000 2.147 46 K HA 0.161 4.478 4.320 -0.004 0.000 0.205 46 K C 1.511 177.961 176.600 -0.250 0.000 1.049 46 K CA 1.538 57.704 56.287 -0.202 0.000 0.936 46 K CB -0.041 32.246 32.500 -0.355 0.000 0.722 46 K HN 0.859 nan 8.250 nan 0.000 0.446 47 I N -4.071 116.345 120.570 -0.257 0.000 3.174 47 I HA 0.435 4.603 4.170 -0.004 0.000 0.313 47 I C -1.190 174.865 176.117 -0.102 0.000 1.155 47 I CA -1.055 60.081 61.300 -0.273 0.000 0.977 47 I CB 2.664 40.380 38.000 -0.474 0.000 1.248 47 I HN -0.328 nan 8.210 nan 0.000 0.453 48 S N 1.283 116.984 115.700 0.001 0.000 2.536 48 S HA 0.429 4.897 4.470 -0.004 0.000 0.271 48 S C -0.960 173.714 174.600 0.123 0.000 1.134 48 S CA -0.947 57.299 58.200 0.077 0.000 0.897 48 S CB 1.993 65.199 63.200 0.009 0.000 1.094 48 S HN 0.530 nan 8.310 nan 0.000 0.473 49 K N 2.099 122.519 120.400 0.034 0.000 2.414 49 K HA 0.362 4.679 4.320 -0.004 0.000 0.272 49 K C -0.030 176.455 176.600 -0.193 0.000 0.993 49 K CA 0.140 56.260 56.287 -0.278 0.000 0.964 49 K CB 0.153 32.470 32.500 -0.305 0.000 0.925 49 K HN 0.617 nan 8.250 nan 0.000 0.487 50 I N -2.154 118.270 120.570 -0.243 0.000 2.892 50 I HA 0.521 4.688 4.170 -0.004 0.000 0.306 50 I C 0.385 176.411 176.117 -0.152 0.000 1.078 50 I CA -1.216 59.989 61.300 -0.158 0.000 1.032 50 I CB 1.796 39.717 38.000 -0.131 0.000 1.229 50 I HN 0.538 nan 8.210 nan 0.000 0.435 51 G N 1.980 110.713 108.800 -0.111 0.000 2.683 51 G HA2 0.382 4.339 3.960 -0.004 0.000 0.260 51 G HA3 0.382 4.339 3.960 -0.004 0.000 0.260 51 G C -1.544 173.298 174.900 -0.098 0.000 1.238 51 G CA -0.894 44.148 45.100 -0.098 0.000 0.934 51 G HN 0.679 nan 8.290 nan 0.000 0.534 52 P HA 0.045 nan 4.420 nan 0.000 0.236 52 P C 1.004 178.255 177.300 -0.082 0.000 1.177 52 P CA 0.631 63.682 63.100 -0.081 0.000 0.773 52 P CB 0.441 32.099 31.700 -0.069 0.000 0.878 53 E N 0.583 120.735 120.200 -0.080 0.000 2.033 53 E HA -0.147 4.201 4.350 -0.004 0.000 0.199 53 E C 1.153 177.684 176.600 -0.115 0.000 1.011 53 E CA 0.516 56.865 56.400 -0.085 0.000 0.815 53 E CB -0.636 29.022 29.700 -0.071 0.000 0.755 53 E HN 0.189 nan 8.360 nan 0.000 0.451 54 N N 1.966 120.600 118.700 -0.109 0.000 2.332 54 N HA -0.076 4.662 4.740 -0.004 0.000 0.274 54 N C -1.784 173.610 175.510 -0.194 0.000 1.351 54 N CA -0.286 52.686 53.050 -0.129 0.000 0.875 54 N CB 0.866 39.321 38.487 -0.054 0.000 1.140 54 N HN 0.020 nan 8.380 nan 0.000 0.489 55 P HA 0.052 nan 4.420 nan 0.000 0.261 55 P C -0.572 176.509 177.300 -0.365 0.000 1.268 55 P CA 0.209 63.078 63.100 -0.384 0.000 0.833 55 P CB 0.104 31.530 31.700 -0.455 0.000 1.231 56 Y N 1.102 121.423 120.300 0.035 0.000 2.316 56 Y HA 0.514 5.062 4.550 -0.004 0.000 0.324 56 Y C 0.987 176.936 175.900 0.082 0.000 1.267 56 Y CA -0.377 57.769 58.100 0.076 0.000 1.311 56 Y CB 0.392 38.914 38.460 0.102 0.000 1.267 56 Y HN -0.095 nan 8.280 nan 0.000 0.516 57 N N -0.944 117.932 118.700 0.294 0.000 2.636 57 N HA 0.472 5.209 4.740 -0.004 0.000 0.261 57 N C -1.996 173.659 175.510 0.241 0.000 1.195 57 N CA -0.483 52.707 53.050 0.233 0.000 0.902 57 N CB 1.605 40.190 38.487 0.164 0.000 1.627 57 N HN 0.553 nan 8.380 nan 0.000 0.491 58 T N 2.772 117.473 114.554 0.244 0.000 2.881 58 T HA 0.539 4.886 4.350 -0.004 0.000 0.290 58 T C -2.820 171.964 174.700 0.140 0.000 1.000 58 T CA -0.949 61.260 62.100 0.181 0.000 0.978 58 T CB 2.027 70.988 68.868 0.156 0.000 0.997 58 T HN 0.377 nan 8.240 nan 0.000 0.443 59 P HA 0.195 nan 4.420 nan 0.000 0.267 59 P C -0.907 176.384 177.300 -0.016 0.000 1.200 59 P CA -0.207 62.957 63.100 0.107 0.000 0.772 59 P CB 0.519 32.300 31.700 0.135 0.000 0.855 60 V N 2.574 122.500 119.914 0.021 0.000 2.735 60 V HA 0.611 4.729 4.120 -0.004 0.000 0.310 60 V C -0.352 175.780 176.094 0.064 0.000 1.061 60 V CA -0.513 61.778 62.300 -0.014 0.000 0.913 60 V CB 1.696 33.548 31.823 0.049 0.000 1.005 60 V HN 0.513 nan 8.190 nan 0.000 0.428 61 F N 1.363 121.217 119.950 -0.160 0.000 2.664 61 F HA 0.909 5.433 4.527 -0.004 0.000 0.317 61 F C -0.523 175.236 175.800 -0.069 0.000 1.108 61 F CA -0.714 57.199 58.000 -0.145 0.000 0.957 61 F CB 2.134 41.010 39.000 -0.207 0.000 1.365 61 F HN 0.737 nan 8.300 nan 0.000 0.475 62 A N 3.782 126.109 122.820 -0.822 0.000 2.408 62 A HA 0.753 5.071 4.320 -0.004 0.000 0.295 62 A C -1.994 175.337 177.584 -0.423 0.000 1.040 62 A CA -0.494 51.288 52.037 -0.426 0.000 0.707 62 A CB 1.186 19.997 19.000 -0.315 0.000 1.235 62 A HN 0.890 nan 8.150 nan 0.000 0.418 63 I N 2.177 122.730 120.570 -0.028 0.000 2.686 63 I HA 0.559 4.727 4.170 -0.004 0.000 0.295 63 I C -0.856 175.226 176.117 -0.058 0.000 1.114 63 I CA -0.820 60.478 61.300 -0.003 0.000 1.038 63 I CB 2.154 40.168 38.000 0.023 0.000 1.238 63 I HN 0.744 nan 8.210 nan 0.000 0.420 64 K N 6.677 126.856 120.400 -0.367 0.000 2.213 64 K HA 0.424 4.742 4.320 -0.004 0.000 0.270 64 K C -1.039 175.380 176.600 -0.303 0.000 1.002 64 K CA -0.861 55.106 56.287 -0.532 0.000 0.868 64 K CB 1.517 33.334 32.500 -1.138 0.000 1.093 64 K HN 0.537 nan 8.250 nan 0.000 0.454 65 K N 2.941 123.215 120.400 -0.210 0.000 2.368 65 K HA 0.148 4.465 4.320 -0.004 0.000 0.282 65 K C -0.277 176.233 176.600 -0.149 0.000 1.035 65 K CA -0.755 55.448 56.287 -0.140 0.000 0.973 65 K CB 0.598 33.041 32.500 -0.095 0.000 0.957 65 K HN 0.280 nan 8.250 nan 0.000 0.474 66 K N 1.867 122.196 120.400 -0.117 0.000 2.234 66 K HA -0.061 4.257 4.320 -0.004 0.000 0.251 66 K C 0.114 176.662 176.600 -0.087 0.000 1.011 66 K CA 0.323 56.548 56.287 -0.104 0.000 0.889 66 K CB -0.052 32.401 32.500 -0.079 0.000 1.011 66 K HN 0.923 nan 8.250 nan 0.000 0.505 67 D N -1.074 119.280 120.400 -0.076 0.000 3.059 67 D HA -0.177 4.460 4.640 -0.004 0.000 0.213 67 D C -0.407 175.854 176.300 -0.065 0.000 1.144 67 D CA 1.312 55.275 54.000 -0.060 0.000 0.975 67 D CB -0.783 39.988 40.800 -0.048 0.000 1.125 67 D HN 0.384 nan 8.370 nan 0.000 0.412 68 S N -1.708 113.939 115.700 -0.089 0.000 2.543 68 S HA 0.415 4.882 4.470 -0.004 0.000 0.274 68 S C -0.535 173.976 174.600 -0.148 0.000 1.149 68 S CA -0.378 57.765 58.200 -0.096 0.000 0.866 68 S CB 2.009 65.158 63.200 -0.084 0.000 1.111 68 S HN -0.068 nan 8.310 nan 0.000 0.457 69 T N 3.348 117.818 114.554 -0.141 0.000 3.213 69 T HA 0.332 4.679 4.350 -0.004 0.000 0.240 69 T C -0.357 174.222 174.700 -0.201 0.000 1.033 69 T CA -0.174 61.804 62.100 -0.205 0.000 1.087 69 T CB -0.387 68.405 68.868 -0.126 0.000 1.119 69 T HN 0.432 nan 8.240 nan 0.000 0.571 70 K N 1.148 121.417 120.400 -0.218 0.000 2.413 70 K HA 0.397 4.714 4.320 -0.004 0.000 0.257 70 K C -1.078 175.430 176.600 -0.154 0.000 0.946 70 K CA -0.797 55.425 56.287 -0.109 0.000 0.823 70 K CB 1.214 33.690 32.500 -0.040 0.000 1.109 70 K HN 0.214 nan 8.250 nan 0.000 0.427 71 W N 3.160 124.434 121.300 -0.044 0.000 2.150 71 W HA 0.278 4.935 4.660 -0.004 0.000 0.341 71 W C 0.603 177.089 176.519 -0.054 0.000 1.276 71 W CA -0.257 57.051 57.345 -0.061 0.000 1.238 71 W CB 0.602 30.019 29.460 -0.073 0.000 1.128 71 W HN 0.375 nan 8.180 nan 0.000 0.581 72 R N 2.621 123.238 120.500 0.195 0.000 2.686 72 R HA 0.326 4.664 4.340 -0.004 0.000 0.286 72 R C -1.012 175.338 176.300 0.082 0.000 0.969 72 R CA -0.987 55.173 56.100 0.101 0.000 0.898 72 R CB 1.373 31.698 30.300 0.043 0.000 1.183 72 R HN 0.530 nan 8.270 nan 0.000 0.456 73 K N 5.666 126.100 120.400 0.057 0.000 2.262 73 K HA 0.282 4.600 4.320 -0.004 0.000 0.282 73 K C -1.155 175.457 176.600 0.020 0.000 1.066 73 K CA -0.368 55.929 56.287 0.016 0.000 0.901 73 K CB 0.652 33.152 32.500 -0.000 0.000 1.089 73 K HN 0.497 nan 8.250 nan 0.000 0.476 74 L N 5.177 126.409 121.223 0.015 0.000 2.305 74 L HA 0.393 4.731 4.340 -0.004 0.000 0.284 74 L C -0.727 176.111 176.870 -0.053 0.000 1.013 74 L CA -1.210 53.646 54.840 0.026 0.000 0.819 74 L CB 1.818 43.940 42.059 0.104 0.000 1.227 74 L HN 0.374 nan 8.230 nan 0.000 0.417 75 V N 1.655 121.485 119.914 -0.141 0.000 2.435 75 V HA 0.168 4.285 4.120 -0.004 0.000 0.290 75 V C -0.297 175.583 176.094 -0.357 0.000 1.030 75 V CA -0.538 61.540 62.300 -0.369 0.000 0.881 75 V CB 1.907 33.316 31.823 -0.690 0.000 0.983 75 V HN 0.635 nan 8.190 nan 0.000 0.445 76 D N 3.427 123.637 120.400 -0.316 0.000 2.468 76 D HA 0.274 4.911 4.640 -0.004 0.000 0.218 76 D C 0.172 176.393 176.300 -0.132 0.000 1.155 76 D CA -0.191 53.714 54.000 -0.158 0.000 0.924 76 D CB 0.317 41.059 40.800 -0.097 0.000 1.029 76 D HN 0.356 nan 8.370 nan 0.000 0.515 77 F N 2.081 122.091 119.950 0.100 0.000 2.731 77 F HA 0.258 4.782 4.527 -0.004 0.000 0.304 77 F C 2.079 177.966 175.800 0.146 0.000 1.133 77 F CA -0.182 57.907 58.000 0.149 0.000 1.380 77 F CB -0.058 39.064 39.000 0.203 0.000 1.079 77 F HN 0.318 nan 8.300 nan 0.000 0.550 78 R N 0.078 120.722 120.500 0.240 0.000 2.119 78 R HA -0.235 4.102 4.340 -0.004 0.000 0.246 78 R C 1.979 178.386 176.300 0.179 0.000 1.146 78 R CA 1.777 57.982 56.100 0.175 0.000 0.962 78 R CB -0.173 30.199 30.300 0.119 0.000 0.863 78 R HN 0.182 nan 8.270 nan 0.000 0.442 79 E N 0.579 120.896 120.200 0.195 0.000 2.028 79 E HA -0.122 4.225 4.350 -0.004 0.000 0.190 79 E C 1.743 178.465 176.600 0.203 0.000 0.984 79 E CA 0.662 57.168 56.400 0.176 0.000 0.800 79 E CB -0.245 29.554 29.700 0.166 0.000 0.758 79 E HN 0.088 nan 8.360 nan 0.000 0.448 80 L N 1.162 122.559 121.223 0.290 0.000 2.042 80 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 80 L C 1.502 178.567 176.870 0.325 0.000 1.076 80 L CA 1.794 56.822 54.840 0.314 0.000 0.749 80 L CB -0.767 41.554 42.059 0.437 0.000 0.893 80 L HN 0.109 nan 8.230 nan 0.000 0.432 81 N N 0.224 119.112 118.700 0.314 0.000 2.104 81 N HA -0.199 4.539 4.740 -0.004 0.000 0.190 81 N C 1.717 177.300 175.510 0.123 0.000 1.024 81 N CA 1.591 54.758 53.050 0.196 0.000 0.853 81 N CB -0.257 38.319 38.487 0.149 0.000 1.008 81 N HN 0.484 nan 8.380 nan 0.000 0.424 82 K N 0.430 120.900 120.400 0.118 0.000 2.211 82 K HA 0.028 4.345 4.320 -0.004 0.000 0.203 82 K C 1.726 178.366 176.600 0.067 0.000 1.050 82 K CA 0.760 57.092 56.287 0.076 0.000 0.945 82 K CB 0.066 32.610 32.500 0.073 0.000 0.732 82 K HN 0.196 nan 8.250 nan 0.000 0.451 83 R N 0.217 120.771 120.500 0.091 0.000 2.280 83 R HA 0.072 4.409 4.340 -0.004 0.000 0.195 83 R C 0.276 176.623 176.300 0.078 0.000 0.935 83 R CA 0.264 56.399 56.100 0.059 0.000 1.033 83 R CB 0.401 30.719 30.300 0.029 0.000 0.964 83 R HN -0.004 nan 8.270 nan 0.000 0.489 84 T N 2.608 117.254 114.554 0.154 0.000 2.897 84 T HA 0.043 4.390 4.350 -0.004 0.000 0.294 84 T C 0.175 174.876 174.700 0.001 0.000 1.004 84 T CA -0.426 61.791 62.100 0.194 0.000 1.106 84 T CB 1.267 70.345 68.868 0.349 0.000 0.949 84 T HN 0.233 nan 8.240 nan 0.000 0.520 85 Q N 2.590 122.320 119.800 -0.116 0.000 2.539 85 Q HA 0.054 4.391 4.340 -0.004 0.000 0.268 85 Q C -0.668 175.061 176.000 -0.452 0.000 1.109 85 Q CA -0.144 55.480 55.803 -0.297 0.000 0.968 85 Q CB 0.434 28.922 28.738 -0.416 0.000 1.309 85 Q HN 0.458 nan 8.270 nan 0.000 0.497 86 D N 0.623 120.811 120.400 -0.353 0.000 2.313 86 D HA 0.271 4.909 4.640 -0.004 0.000 0.247 86 D C -0.625 175.391 176.300 -0.474 0.000 1.094 86 D CA 0.081 53.923 54.000 -0.263 0.000 0.925 86 D CB 0.543 41.278 40.800 -0.109 0.000 1.188 86 D HN 0.361 nan 8.370 nan 0.000 0.430 87 F N -0.365 119.545 119.950 -0.067 0.000 2.695 87 F HA 0.256 4.781 4.527 -0.004 0.000 0.392 87 F C 1.434 177.299 175.800 0.107 0.000 1.209 87 F CA -0.893 57.095 58.000 -0.020 0.000 1.138 87 F CB 0.529 39.461 39.000 -0.113 0.000 1.557 87 F HN 0.402 nan 8.300 nan 0.000 0.496 88 W N 0.419 121.807 121.300 0.147 0.000 2.345 88 W HA 0.114 4.771 4.660 -0.005 0.000 0.315 88 W C -0.677 175.856 176.519 0.023 0.000 1.116 88 W CA 1.276 58.650 57.345 0.048 0.000 1.239 88 W CB 0.201 29.678 29.460 0.029 0.000 1.217 88 W HN 0.335 nan 8.180 nan 0.000 0.455 89 E N -0.882 118.945 120.200 -0.621 0.000 3.930 89 E HA -0.055 4.292 4.350 -0.004 0.000 0.349 89 E C 0.227 176.509 176.600 -0.530 0.000 1.115 89 E CA -0.157 55.845 56.400 -0.663 0.000 0.875 89 E CB 0.735 29.824 29.700 -1.019 0.000 1.159 89 E HN 0.003 nan 8.360 nan 0.000 0.540 90 V N 2.367 122.114 119.914 -0.278 0.000 2.219 90 V HA -0.216 3.901 4.120 -0.004 0.000 0.248 90 V C 0.855 176.866 176.094 -0.138 0.000 1.053 90 V CA 1.865 64.066 62.300 -0.165 0.000 1.009 90 V CB -0.209 31.535 31.823 -0.132 0.000 0.636 90 V HN 0.584 nan 8.190 nan 0.000 0.445 91 Q N -2.441 117.273 119.800 -0.144 0.000 2.418 91 Q HA 0.446 4.784 4.340 -0.004 0.000 0.282 91 Q C -0.230 175.718 176.000 -0.088 0.000 1.044 91 Q CA -0.641 55.119 55.803 -0.073 0.000 0.813 91 Q CB 2.201 30.942 28.738 0.006 0.000 1.428 91 Q HN 0.162 nan 8.270 nan 0.000 0.402 92 L N 0.187 121.385 121.223 -0.042 0.000 2.418 92 L HA 0.377 4.714 4.340 -0.004 0.000 0.218 92 L C 0.806 177.684 176.870 0.013 0.000 1.125 92 L CA 0.730 55.551 54.840 -0.031 0.000 0.835 92 L CB 0.257 42.321 42.059 0.008 0.000 0.953 92 L HN 0.573 nan 8.230 nan 0.000 0.454 93 G N -1.022 107.808 108.800 0.050 0.000 2.576 93 G HA2 0.481 4.438 3.960 -0.004 0.000 0.290 93 G HA3 0.481 4.438 3.960 -0.004 0.000 0.290 93 G C -1.911 173.088 174.900 0.165 0.000 1.442 93 G CA -0.532 44.623 45.100 0.091 0.000 0.792 93 G HN -0.126 nan 8.290 nan 0.000 0.491 94 I N 0.979 121.680 120.570 0.217 0.000 2.392 94 I HA 0.542 4.709 4.170 -0.004 0.000 0.295 94 I C -1.972 174.348 176.117 0.337 0.000 0.985 94 I CA -2.311 59.201 61.300 0.354 0.000 1.221 94 I CB 2.002 40.204 38.000 0.337 0.000 1.366 94 I HN 0.215 nan 8.210 nan 0.000 0.467 95 P HA 0.023 nan 4.420 nan 0.000 0.265 95 P C -1.171 176.278 177.300 0.249 0.000 1.187 95 P CA 0.262 63.550 63.100 0.313 0.000 0.766 95 P CB 0.199 32.088 31.700 0.315 0.000 0.820 96 H N 4.158 123.202 119.070 -0.043 0.000 2.489 96 H HA 0.178 4.731 4.556 -0.005 0.000 0.322 96 H C -1.729 173.342 175.328 -0.430 0.000 1.091 96 H CA -2.121 53.778 56.048 -0.248 0.000 1.291 96 H CB 1.457 31.031 29.762 -0.313 0.000 1.436 96 H HN 0.217 nan 8.280 nan 0.000 0.480 97 P HA -0.191 nan 4.420 nan 0.000 0.216 97 P C 1.185 178.192 177.300 -0.489 0.000 1.157 97 P CA 2.345 64.924 63.100 -0.869 0.000 0.880 97 P CB -0.012 30.653 31.700 -1.725 0.000 0.791 98 A N -0.595 121.979 122.820 -0.410 0.000 2.084 98 A HA -0.138 4.179 4.320 -0.004 0.000 0.221 98 A C 2.311 180.094 177.584 0.331 0.000 1.161 98 A CA 2.061 54.202 52.037 0.173 0.000 0.653 98 A CB -1.697 17.505 19.000 0.336 0.000 0.802 98 A HN 0.350 nan 8.150 nan 0.000 0.457 99 G N -1.155 107.651 108.800 0.009 0.000 2.838 99 G HA2 0.323 4.281 3.960 -0.004 0.000 0.210 99 G HA3 0.323 4.281 3.960 -0.004 0.000 0.210 99 G C 0.526 175.560 174.900 0.223 0.000 1.153 99 G CA -0.356 44.709 45.100 -0.058 0.000 0.778 99 G HN 0.407 nan 8.290 nan 0.000 0.539 100 L N 1.324 122.660 121.223 0.188 0.000 2.513 100 L HA 0.179 4.517 4.340 -0.004 0.000 0.272 100 L C 0.443 177.442 176.870 0.216 0.000 1.187 100 L CA -0.053 54.846 54.840 0.098 0.000 0.895 100 L CB 0.624 42.570 42.059 -0.188 0.000 1.147 100 L HN 0.026 nan 8.230 nan 0.000 0.483 101 K N 3.579 124.082 120.400 0.172 0.000 2.202 101 K HA 0.161 4.478 4.320 -0.004 0.000 0.264 101 K C -0.121 176.481 176.600 0.003 0.000 1.010 101 K CA -0.612 55.775 56.287 0.167 0.000 0.940 101 K CB 0.695 33.283 32.500 0.147 0.000 0.983 101 K HN 0.415 nan 8.250 nan 0.000 0.475 102 K N 3.013 123.439 120.400 0.042 0.000 2.379 102 K HA 0.190 4.508 4.320 -0.004 0.000 0.284 102 K C -0.441 176.135 176.600 -0.039 0.000 1.044 102 K CA -0.225 56.061 56.287 -0.002 0.000 0.974 102 K CB 0.600 33.149 32.500 0.082 0.000 0.962 102 K HN 0.220 nan 8.250 nan 0.000 0.474 103 K N 3.045 123.398 120.400 -0.079 0.000 2.468 103 K HA 0.150 4.468 4.320 -0.004 0.000 0.252 103 K C 0.539 177.091 176.600 -0.080 0.000 0.932 103 K CA -0.681 55.562 56.287 -0.074 0.000 0.794 103 K CB 2.098 34.547 32.500 -0.086 0.000 1.241 103 K HN 0.573 nan 8.250 nan 0.000 0.428 104 K N -0.238 120.118 120.400 -0.073 0.000 2.097 104 K HA -0.050 4.268 4.320 -0.004 0.000 0.206 104 K C 0.574 177.110 176.600 -0.107 0.000 1.049 104 K CA 1.012 57.258 56.287 -0.068 0.000 0.933 104 K CB -0.059 32.410 32.500 -0.052 0.000 0.717 104 K HN 0.494 nan 8.250 nan 0.000 0.442 105 S N 0.737 116.312 115.700 -0.208 0.000 2.532 105 S HA 0.591 5.059 4.470 -0.004 0.000 0.299 105 S C -0.577 173.796 174.600 -0.378 0.000 1.105 105 S CA -1.053 56.949 58.200 -0.330 0.000 1.018 105 S CB 2.267 65.149 63.200 -0.530 0.000 1.021 105 S HN -0.028 nan 8.310 nan 0.000 0.483 106 V N 1.991 121.823 119.914 -0.136 0.000 2.789 106 V HA 0.746 4.863 4.120 -0.004 0.000 0.311 106 V C -0.252 175.948 176.094 0.177 0.000 1.073 106 V CA -0.417 61.889 62.300 0.011 0.000 0.921 106 V CB 2.209 34.038 31.823 0.010 0.000 1.009 106 V HN 1.027 nan 8.190 nan 0.000 0.426 107 T N 2.838 117.514 114.554 0.202 0.000 2.893 107 T HA 0.622 4.969 4.350 -0.004 0.000 0.293 107 T C -0.918 173.806 174.700 0.040 0.000 1.027 107 T CA -0.360 61.848 62.100 0.180 0.000 0.988 107 T CB 1.953 70.962 68.868 0.236 0.000 1.043 107 T HN 0.390 nan 8.240 nan 0.000 0.461 108 V N 4.629 124.521 119.914 -0.037 0.000 2.435 108 V HA 0.593 4.710 4.120 -0.004 0.000 0.290 108 V C -0.544 175.547 176.094 -0.004 0.000 1.030 108 V CA -0.704 61.559 62.300 -0.063 0.000 0.881 108 V CB 1.329 32.995 31.823 -0.261 0.000 0.983 108 V HN 0.670 nan 8.190 nan 0.000 0.445 109 L N 5.208 126.414 121.223 -0.028 0.000 2.406 109 L HA 0.556 4.893 4.340 -0.004 0.000 0.272 109 L C -0.985 175.864 176.870 -0.035 0.000 0.980 109 L CA -0.629 54.200 54.840 -0.018 0.000 0.831 109 L CB 2.190 44.229 42.059 -0.032 0.000 1.253 109 L HN 0.731 nan 8.230 nan 0.000 0.406 110 D N 2.975 123.378 120.400 0.005 0.000 2.217 110 D HA 0.128 4.766 4.640 -0.004 0.000 0.243 110 D C 0.490 176.805 176.300 0.025 0.000 1.054 110 D CA -0.629 53.378 54.000 0.011 0.000 0.838 110 D CB 2.530 43.349 40.800 0.031 0.000 1.162 110 D HN 0.143 nan 8.370 nan 0.000 0.472 111 V N 2.638 122.582 119.914 0.050 0.000 3.488 111 V HA 0.138 4.255 4.120 -0.004 0.000 0.286 111 V C 1.828 177.948 176.094 0.043 0.000 1.206 111 V CA 0.995 63.346 62.300 0.086 0.000 1.238 111 V CB -1.519 30.434 31.823 0.217 0.000 1.004 111 V HN 0.948 nan 8.190 nan 0.000 0.445 112 G N 1.096 109.899 108.800 0.006 0.000 2.596 112 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.295 112 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.295 112 G C 0.110 174.973 174.900 -0.062 0.000 1.240 112 G CA 0.285 45.376 45.100 -0.015 0.000 0.985 112 G HN 0.479 nan 8.290 nan 0.000 0.555 113 D N 2.553 122.930 120.400 -0.038 0.000 2.671 113 D HA 0.414 5.051 4.640 -0.004 0.000 0.228 113 D C 1.651 177.904 176.300 -0.077 0.000 1.102 113 D CA 0.793 54.752 54.000 -0.068 0.000 1.044 113 D CB 0.136 40.953 40.800 0.030 0.000 1.113 113 D HN 0.739 nan 8.370 nan 0.000 0.480 114 A N 1.976 124.662 122.820 -0.223 0.000 1.885 114 A HA -0.292 4.025 4.320 -0.004 0.000 0.215 114 A C 1.653 179.071 177.584 -0.276 0.000 1.255 114 A CA 1.313 53.115 52.037 -0.392 0.000 0.692 114 A CB -0.920 17.558 19.000 -0.870 0.000 0.842 114 A HN 0.425 nan 8.150 nan 0.000 0.465 115 Y N -1.109 118.872 120.300 -0.532 0.000 2.139 115 Y HA -0.206 4.341 4.550 -0.004 0.000 0.282 115 Y C 2.286 178.275 175.900 0.147 0.000 1.179 115 Y CA 0.838 58.794 58.100 -0.240 0.000 1.161 115 Y CB -1.227 37.085 38.460 -0.247 0.000 0.970 115 Y HN 0.354 nan 8.280 nan 0.000 0.511 116 F N -0.594 119.428 119.950 0.120 0.000 2.699 116 F HA -0.045 4.479 4.527 -0.004 0.000 0.298 116 F C 1.948 177.815 175.800 0.111 0.000 1.154 116 F CA 0.425 58.498 58.000 0.123 0.000 1.457 116 F CB -0.971 38.090 39.000 0.102 0.000 1.106 116 F HN -0.103 nan 8.300 nan 0.000 0.585 117 S N -0.746 115.124 115.700 0.284 0.000 2.572 117 S HA 0.217 4.684 4.470 -0.004 0.000 0.228 117 S C 0.336 175.071 174.600 0.226 0.000 0.963 117 S CA 0.001 58.333 58.200 0.220 0.000 0.939 117 S CB 0.272 63.589 63.200 0.195 0.000 0.804 117 S HN -0.120 nan 8.310 nan 0.000 0.480 118 V N 4.274 124.334 119.914 0.245 0.000 2.487 118 V HA 0.416 4.533 4.120 -0.004 0.000 0.298 118 V C -2.451 173.748 176.094 0.175 0.000 1.028 118 V CA -2.333 60.100 62.300 0.221 0.000 0.860 118 V CB 2.006 33.994 31.823 0.274 0.000 0.991 118 V HN 0.053 nan 8.190 nan 0.000 0.427 119 P HA 0.238 nan 4.420 nan 0.000 0.272 119 P C -0.918 176.444 177.300 0.105 0.000 1.223 119 P CA -0.304 62.865 63.100 0.116 0.000 0.784 119 P CB 1.591 33.354 31.700 0.106 0.000 0.923 120 L N 2.059 123.338 121.223 0.092 0.000 2.331 120 L HA 0.398 4.736 4.340 -0.004 0.000 0.275 120 L C 0.120 177.044 176.870 0.090 0.000 1.022 120 L CA -0.624 54.260 54.840 0.074 0.000 0.812 120 L CB 0.832 42.917 42.059 0.045 0.000 1.257 120 L HN 0.335 nan 8.230 nan 0.000 0.435 121 D N 3.254 123.715 120.400 0.101 0.000 2.520 121 D HA -0.081 4.556 4.640 -0.004 0.000 0.243 121 D C 0.790 177.175 176.300 0.140 0.000 1.160 121 D CA 0.144 54.219 54.000 0.125 0.000 0.877 121 D CB 1.064 41.952 40.800 0.146 0.000 1.150 121 D HN 0.710 nan 8.370 nan 0.000 0.494 122 E N 3.811 124.070 120.200 0.099 0.000 2.097 122 E HA -0.262 4.085 4.350 -0.004 0.000 0.196 122 E C 0.845 177.481 176.600 0.059 0.000 1.000 122 E CA 1.428 57.868 56.400 0.068 0.000 0.804 122 E CB -0.564 29.165 29.700 0.048 0.000 0.740 122 E HN 0.558 nan 8.360 nan 0.000 0.454 123 D N -0.404 120.049 120.400 0.089 0.000 2.378 123 D HA -0.039 4.598 4.640 -0.004 0.000 0.222 123 D C 1.119 177.482 176.300 0.105 0.000 0.980 123 D CA 0.513 54.559 54.000 0.077 0.000 0.907 123 D CB -0.292 40.577 40.800 0.114 0.000 0.899 123 D HN 0.232 nan 8.370 nan 0.000 0.527 124 F N 0.177 120.132 119.950 0.007 0.000 2.712 124 F HA 0.255 4.779 4.527 -0.004 0.000 0.297 124 F C 1.754 177.525 175.800 -0.049 0.000 1.114 124 F CA -0.230 57.813 58.000 0.071 0.000 1.305 124 F CB 0.390 39.459 39.000 0.114 0.000 1.086 124 F HN -0.292 nan 8.300 nan 0.000 0.599 125 R N 1.322 121.820 120.500 -0.005 0.000 2.117 125 R HA -0.209 4.129 4.340 -0.004 0.000 0.243 125 R C 2.137 178.347 176.300 -0.150 0.000 1.143 125 R CA 2.037 58.114 56.100 -0.038 0.000 0.968 125 R CB -0.618 29.693 30.300 0.017 0.000 0.863 125 R HN 0.379 nan 8.270 nan 0.000 0.444 126 K N 0.005 120.239 120.400 -0.277 0.000 2.160 126 K HA -0.201 4.117 4.320 -0.004 0.000 0.206 126 K C 1.190 177.607 176.600 -0.306 0.000 1.047 126 K CA 1.757 57.874 56.287 -0.283 0.000 0.930 126 K CB -0.423 31.870 32.500 -0.345 0.000 0.720 126 K HN 0.251 nan 8.250 nan 0.000 0.450 127 Y N 2.302 122.353 120.300 -0.415 0.000 2.583 127 Y HA -0.013 4.534 4.550 -0.004 0.000 0.293 127 Y C 2.070 177.813 175.900 -0.262 0.000 1.157 127 Y CA 1.004 58.749 58.100 -0.592 0.000 1.315 127 Y CB -0.330 37.512 38.460 -1.030 0.000 1.021 127 Y HN 0.297 nan 8.280 nan 0.000 0.536 128 T N -2.521 112.029 114.554 -0.007 0.000 3.188 128 T HA 0.478 4.826 4.350 -0.004 0.000 0.250 128 T C 0.862 175.822 174.700 0.433 0.000 1.077 128 T CA -0.040 62.206 62.100 0.243 0.000 0.967 128 T CB -0.563 68.435 68.868 0.216 0.000 1.006 128 T HN 0.201 nan 8.240 nan 0.000 0.552 129 A N 1.948 124.936 122.820 0.280 0.000 2.546 129 A HA 0.509 4.826 4.320 -0.004 0.000 0.243 129 A C -0.018 177.766 177.584 0.333 0.000 1.063 129 A CA -0.363 51.808 52.037 0.223 0.000 0.757 129 A CB -0.685 18.413 19.000 0.162 0.000 0.991 129 A HN 0.775 nan 8.150 nan 0.000 0.503 130 F N -0.230 119.826 119.950 0.176 0.000 2.629 130 F HA 0.844 5.368 4.527 -0.004 0.000 0.316 130 F C -0.327 175.549 175.800 0.127 0.000 1.081 130 F CA -0.844 57.245 58.000 0.147 0.000 0.954 130 F CB 1.561 40.648 39.000 0.145 0.000 1.337 130 F HN 0.299 nan 8.300 nan 0.000 0.474 131 T N 2.843 117.574 114.554 0.294 0.000 2.879 131 T HA 0.517 4.864 4.350 -0.004 0.000 0.290 131 T C -0.483 174.348 174.700 0.218 0.000 0.993 131 T CA -0.407 61.782 62.100 0.147 0.000 0.975 131 T CB 1.297 70.216 68.868 0.086 0.000 0.981 131 T HN 0.584 nan 8.240 nan 0.000 0.439 132 I N 6.110 126.788 120.570 0.180 0.000 2.363 132 I HA 0.238 4.405 4.170 -0.004 0.000 0.292 132 I C -1.782 174.386 176.117 0.085 0.000 1.075 132 I CA -2.090 59.305 61.300 0.158 0.000 1.333 132 I CB 0.650 38.749 38.000 0.164 0.000 1.415 132 I HN 0.297 nan 8.210 nan 0.000 0.502 133 P HA 0.070 nan 4.420 nan 0.000 0.272 133 P C -0.525 176.794 177.300 0.032 0.000 1.223 133 P CA -0.366 62.770 63.100 0.059 0.000 0.784 133 P CB 0.907 32.657 31.700 0.082 0.000 0.923 134 S N 1.672 117.384 115.700 0.020 0.000 2.537 134 S HA 0.310 4.778 4.470 -0.004 0.000 0.275 134 S C 0.708 175.313 174.600 0.009 0.000 1.272 134 S CA -0.858 57.346 58.200 0.006 0.000 1.050 134 S CB -0.316 62.883 63.200 -0.001 0.000 0.961 134 S HN 0.317 nan 8.310 nan 0.000 0.496 135 I N 3.349 123.919 120.570 0.001 0.000 3.492 135 I HA -0.208 3.960 4.170 -0.004 0.000 0.310 135 I C 1.016 177.138 176.117 0.008 0.000 1.254 135 I CA 0.685 61.986 61.300 0.001 0.000 1.378 135 I CB -1.220 36.776 38.000 -0.006 0.000 1.457 135 I HN 0.830 nan 8.210 nan 0.000 0.524 136 N N 5.175 123.886 118.700 0.018 0.000 2.861 136 N HA -0.242 4.495 4.740 -0.004 0.000 0.247 136 N C 0.302 175.824 175.510 0.020 0.000 1.117 136 N CA 0.931 53.994 53.050 0.021 0.000 0.703 136 N CB -0.891 37.605 38.487 0.015 0.000 1.052 136 N HN 0.971 nan 8.380 nan 0.000 0.555 137 N N -0.109 118.605 118.700 0.024 0.000 2.696 137 N HA -0.257 4.480 4.740 -0.004 0.000 0.256 137 N C 0.800 176.316 175.510 0.009 0.000 1.031 137 N CA 1.164 54.225 53.050 0.019 0.000 0.730 137 N CB -0.319 38.180 38.487 0.020 0.000 0.894 137 N HN 0.729 nan 8.380 nan 0.000 0.544 138 E N 0.013 120.216 120.200 0.005 0.000 2.004 138 E HA -0.093 4.255 4.350 -0.004 0.000 0.194 138 E C 0.939 177.536 176.600 -0.005 0.000 0.981 138 E CA 1.799 58.199 56.400 -0.001 0.000 0.842 138 E CB 0.082 29.780 29.700 -0.004 0.000 0.796 138 E HN 0.560 nan 8.360 nan 0.000 0.477 139 T N -1.746 112.803 114.554 -0.008 0.000 2.645 139 T HA 0.450 4.797 4.350 -0.004 0.000 0.273 139 T C -2.648 172.042 174.700 -0.017 0.000 0.960 139 T CA -1.514 60.578 62.100 -0.014 0.000 1.051 139 T CB 0.783 69.639 68.868 -0.019 0.000 1.366 139 T HN 0.100 nan 8.240 nan 0.000 0.536 140 P HA 0.265 nan 4.420 nan 0.000 0.265 140 P C 0.395 177.674 177.300 -0.036 0.000 1.187 140 P CA 0.119 63.199 63.100 -0.033 0.000 0.766 140 P CB -0.027 31.644 31.700 -0.048 0.000 0.820 141 G N 2.016 110.798 108.800 -0.030 0.000 2.580 141 G HA2 0.432 4.389 3.960 -0.004 0.000 0.278 141 G HA3 0.432 4.389 3.960 -0.004 0.000 0.278 141 G C -0.101 174.753 174.900 -0.077 0.000 1.212 141 G CA -0.973 44.111 45.100 -0.028 0.000 0.939 141 G HN 0.472 nan 8.290 nan 0.000 0.513 142 I N 0.686 121.203 120.570 -0.088 0.000 2.363 142 I HA 0.191 4.359 4.170 -0.004 0.000 0.292 142 I C 0.659 176.584 176.117 -0.319 0.000 1.075 142 I CA 0.015 61.185 61.300 -0.216 0.000 1.333 142 I CB 0.514 38.410 38.000 -0.174 0.000 1.415 142 I HN 0.202 nan 8.210 nan 0.000 0.502 143 R N 5.682 125.937 120.500 -0.408 0.000 2.297 143 R HA 0.544 4.881 4.340 -0.004 0.000 0.308 143 R C -1.181 174.733 176.300 -0.644 0.000 1.029 143 R CA -0.373 55.484 56.100 -0.405 0.000 0.929 143 R CB 1.187 31.342 30.300 -0.241 0.000 1.046 143 R HN 0.426 nan 8.270 nan 0.000 0.461 144 Y N 0.332 120.272 120.300 -0.600 0.000 2.773 144 Y HA 0.376 4.923 4.550 -0.004 0.000 0.323 144 Y C -0.088 175.468 175.900 -0.573 0.000 1.183 144 Y CA -0.724 56.975 58.100 -0.668 0.000 1.144 144 Y CB 1.789 39.670 38.460 -0.965 0.000 1.340 144 Y HN 0.429 nan 8.280 nan 0.000 0.531 145 Q N 0.037 119.755 119.800 -0.137 0.000 2.479 145 Q HA 0.341 4.678 4.340 -0.004 0.000 0.276 145 Q C -2.277 173.751 176.000 0.046 0.000 0.989 145 Q CA -0.773 55.048 55.803 0.031 0.000 0.864 145 Q CB 1.538 30.282 28.738 0.011 0.000 1.444 145 Q HN 0.695 nan 8.270 nan 0.000 0.388 146 Y N 1.898 122.287 120.300 0.148 0.000 2.336 146 Y HA 0.234 4.781 4.550 -0.004 0.000 0.331 146 Y C 1.045 176.959 175.900 0.022 0.000 1.211 146 Y CA 0.442 58.593 58.100 0.085 0.000 1.346 146 Y CB 0.910 39.420 38.460 0.083 0.000 1.271 146 Y HN 0.691 nan 8.280 nan 0.000 0.538 147 N N 0.389 119.171 118.700 0.137 0.000 2.257 147 N HA 0.085 4.823 4.740 -0.004 0.000 0.200 147 N C -0.536 175.041 175.510 0.111 0.000 1.163 147 N CA 0.417 53.519 53.050 0.087 0.000 0.891 147 N CB 0.892 39.398 38.487 0.033 0.000 1.067 147 N HN 0.366 nan 8.380 nan 0.000 0.497 148 V N -1.767 118.244 119.914 0.162 0.000 3.158 148 V HA 0.537 4.655 4.120 -0.004 0.000 0.315 148 V C 0.238 176.438 176.094 0.177 0.000 1.148 148 V CA -1.148 61.253 62.300 0.168 0.000 1.042 148 V CB 1.458 33.378 31.823 0.161 0.000 1.101 148 V HN -0.131 nan 8.190 nan 0.000 0.448 149 L N 2.333 123.664 121.223 0.180 0.000 2.597 149 L HA 0.275 4.612 4.340 -0.004 0.000 0.271 149 L C -2.209 174.763 176.870 0.170 0.000 1.157 149 L CA -1.005 53.906 54.840 0.118 0.000 0.928 149 L CB -0.030 42.068 42.059 0.065 0.000 1.216 149 L HN 0.483 nan 8.230 nan 0.000 0.481 150 P HA 0.052 nan 4.420 nan 0.000 0.271 150 P C -0.583 176.799 177.300 0.136 0.000 1.216 150 P CA -0.497 62.474 63.100 -0.214 0.000 0.776 150 P CB 0.593 31.831 31.700 -0.771 0.000 0.881 151 Q N 2.235 122.221 119.800 0.310 0.000 2.289 151 Q HA 0.359 4.696 4.340 -0.004 0.000 0.273 151 Q C 1.265 177.432 176.000 0.278 0.000 1.029 151 Q CA 1.658 57.613 55.803 0.253 0.000 0.896 151 Q CB -0.704 28.088 28.738 0.090 0.000 1.182 151 Q HN 0.770 nan 8.270 nan 0.000 0.385 152 G N 2.870 111.814 108.800 0.240 0.000 2.157 152 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.248 152 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.248 152 G C -0.504 174.543 174.900 0.244 0.000 0.979 152 G CA 0.037 45.281 45.100 0.240 0.000 0.650 152 G HN 0.645 nan 8.290 nan 0.000 0.529 153 W N 1.370 122.585 121.300 -0.142 0.000 2.303 153 W HA 0.640 5.297 4.660 -0.004 0.000 0.334 153 W C 1.319 177.715 176.519 -0.206 0.000 1.197 153 W CA -0.602 56.544 57.345 -0.332 0.000 1.262 153 W CB 0.863 29.964 29.460 -0.598 0.000 1.153 153 W HN 0.020 nan 8.180 nan 0.000 0.596 154 K N 1.988 121.877 120.400 -0.851 0.000 2.074 154 K HA -0.143 4.175 4.320 -0.004 0.000 0.209 154 K C 1.714 177.670 176.600 -1.072 0.000 1.048 154 K CA 1.997 57.823 56.287 -0.770 0.000 0.926 154 K CB -0.672 31.515 32.500 -0.522 0.000 0.713 154 K HN 0.737 nan 8.250 nan 0.000 0.444 155 G N -0.654 106.914 108.800 -2.053 0.000 2.985 155 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.209 155 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.209 155 G C 1.160 175.360 174.900 -1.166 0.000 1.165 155 G CA 0.106 43.903 45.100 -2.172 0.000 0.776 155 G HN 0.213 nan 8.290 nan 0.000 0.541 156 S N 1.805 117.070 115.700 -0.725 0.000 2.343 156 S HA -0.076 4.392 4.470 -0.004 0.000 0.219 156 S C 0.307 174.490 174.600 -0.696 0.000 1.033 156 S CA 1.498 59.342 58.200 -0.593 0.000 1.014 156 S CB -0.703 62.085 63.200 -0.687 0.000 0.915 156 S HN 0.343 nan 8.310 nan 0.000 0.435 157 P HA -0.126 nan 4.420 nan 0.000 0.215 157 P C 1.274 178.471 177.300 -0.171 0.000 1.157 157 P CA 1.755 64.713 63.100 -0.236 0.000 0.874 157 P CB -0.166 31.459 31.700 -0.126 0.000 0.790 158 A N -0.426 122.209 122.820 -0.308 0.000 1.897 158 A HA -0.095 4.223 4.320 -0.004 0.000 0.215 158 A C 2.401 179.866 177.584 -0.198 0.000 1.181 158 A CA 1.193 53.084 52.037 -0.243 0.000 0.620 158 A CB -1.419 17.395 19.000 -0.311 0.000 0.821 158 A HN 0.115 nan 8.150 nan 0.000 0.443 159 I N -1.765 118.636 120.570 -0.281 0.000 2.252 159 I HA -0.176 3.992 4.170 -0.004 0.000 0.245 159 I C 2.339 178.431 176.117 -0.041 0.000 1.102 159 I CA 1.222 62.435 61.300 -0.146 0.000 1.385 159 I CB -0.358 37.560 38.000 -0.136 0.000 1.064 159 I HN 0.425 nan 8.210 nan 0.000 0.414 160 F N 2.163 122.007 119.950 -0.178 0.000 2.046 160 F HA -0.329 4.195 4.527 -0.005 0.000 0.297 160 F C 2.647 178.417 175.800 -0.050 0.000 1.123 160 F CA 2.221 60.175 58.000 -0.077 0.000 1.199 160 F CB -0.740 38.248 39.000 -0.020 0.000 0.972 160 F HN -0.004 nan 8.300 nan 0.000 0.474 161 Q N 0.568 120.257 119.800 -0.185 0.000 2.082 161 Q HA -0.235 4.103 4.340 -0.004 0.000 0.211 161 Q C 2.327 178.184 176.000 -0.238 0.000 1.002 161 Q CA 2.986 58.639 55.803 -0.251 0.000 0.868 161 Q CB -0.901 27.777 28.738 -0.099 0.000 0.931 161 Q HN 0.458 nan 8.270 nan 0.000 0.414 162 S N -0.424 115.190 115.700 -0.144 0.000 2.370 162 S HA -0.156 4.312 4.470 -0.004 0.000 0.226 162 S C 2.039 176.546 174.600 -0.154 0.000 1.033 162 S CA 1.182 59.316 58.200 -0.110 0.000 1.011 162 S CB -0.430 62.738 63.200 -0.053 0.000 0.852 162 S HN 0.457 nan 8.310 nan 0.000 0.457 163 S N 1.427 117.024 115.700 -0.171 0.000 2.370 163 S HA -0.140 4.328 4.470 -0.004 0.000 0.226 163 S C 1.892 176.334 174.600 -0.263 0.000 1.033 163 S CA 1.616 59.711 58.200 -0.176 0.000 1.011 163 S CB -0.370 62.773 63.200 -0.095 0.000 0.852 163 S HN 0.447 nan 8.310 nan 0.000 0.457 164 M N 1.970 121.339 119.600 -0.384 0.000 2.175 164 M HA -0.061 4.416 4.480 -0.004 0.000 0.264 164 M C 1.921 178.065 176.300 -0.259 0.000 1.063 164 M CA 1.608 56.679 55.300 -0.381 0.000 1.119 164 M CB -1.291 30.973 32.600 -0.561 0.000 1.377 164 M HN 0.159 nan 8.290 nan 0.000 0.415 165 T N 0.332 114.755 114.554 -0.219 0.000 2.708 165 T HA -0.151 4.196 4.350 -0.004 0.000 0.266 165 T C 1.886 176.498 174.700 -0.146 0.000 1.037 165 T CA 1.676 63.687 62.100 -0.149 0.000 1.146 165 T CB -0.203 68.599 68.868 -0.109 0.000 0.865 165 T HN 0.422 nan 8.240 nan 0.000 0.435 166 K N 0.352 120.648 120.400 -0.174 0.000 2.057 166 K HA 0.021 4.339 4.320 -0.004 0.000 0.207 166 K C 2.212 178.645 176.600 -0.279 0.000 1.049 166 K CA 1.071 57.241 56.287 -0.194 0.000 0.931 166 K CB -0.259 32.121 32.500 -0.199 0.000 0.714 166 K HN 0.332 nan 8.250 nan 0.000 0.440 167 I N 0.855 121.208 120.570 -0.362 0.000 2.252 167 I HA -0.274 3.893 4.170 -0.004 0.000 0.245 167 I C 1.915 177.928 176.117 -0.173 0.000 1.102 167 I CA 1.130 62.135 61.300 -0.492 0.000 1.385 167 I CB -0.098 37.614 38.000 -0.479 0.000 1.064 167 I HN 0.141 nan 8.210 nan 0.000 0.414 168 L N 0.180 121.338 121.223 -0.108 0.000 2.395 168 L HA -0.101 4.236 4.340 -0.004 0.000 0.218 168 L C 2.441 179.338 176.870 0.045 0.000 1.130 168 L CA 0.534 55.372 54.840 -0.005 0.000 0.826 168 L CB -0.483 41.545 42.059 -0.052 0.000 0.941 168 L HN 0.301 nan 8.230 nan 0.000 0.451 169 E N 1.382 121.577 120.200 -0.009 0.000 2.033 169 E HA -0.237 4.110 4.350 -0.004 0.000 0.199 169 E C -0.547 176.067 176.600 0.023 0.000 1.011 169 E CA 1.952 58.352 56.400 -0.001 0.000 0.815 169 E CB -0.727 28.953 29.700 -0.033 0.000 0.755 169 E HN 0.284 nan 8.360 nan 0.000 0.451 170 P HA -0.193 nan 4.420 nan 0.000 0.215 170 P C 1.510 178.783 177.300 -0.045 0.000 1.153 170 P CA 1.256 64.362 63.100 0.010 0.000 0.853 170 P CB -0.365 31.377 31.700 0.069 0.000 0.788 171 F N 1.160 120.978 119.950 -0.221 0.000 2.234 171 F HA -0.073 4.450 4.527 -0.006 0.000 0.299 171 F C 2.536 178.270 175.800 -0.111 0.000 1.087 171 F CA 1.241 59.102 58.000 -0.231 0.000 1.340 171 F CB -0.360 38.491 39.000 -0.249 0.000 1.031 171 F HN -0.284 nan 8.300 nan 0.000 0.500 172 R N 0.268 120.841 120.500 0.122 0.000 2.075 172 R HA -0.120 4.218 4.340 -0.004 0.000 0.232 172 R C 2.281 178.555 176.300 -0.043 0.000 1.126 172 R CA 1.487 57.623 56.100 0.059 0.000 0.963 172 R CB -0.298 30.034 30.300 0.054 0.000 0.858 172 R HN 0.257 nan 8.270 nan 0.000 0.435 173 K N 0.708 121.078 120.400 -0.051 0.000 2.032 173 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 173 K C 1.999 178.537 176.600 -0.103 0.000 1.048 173 K CA 1.531 57.781 56.287 -0.062 0.000 0.927 173 K CB -0.042 32.432 32.500 -0.044 0.000 0.712 173 K HN 0.277 nan 8.250 nan 0.000 0.441 174 Q N 0.130 119.831 119.800 -0.165 0.000 2.482 174 Q HA 0.010 4.348 4.340 -0.004 0.000 0.209 174 Q C -0.172 175.669 176.000 -0.266 0.000 0.961 174 Q CA 0.432 56.112 55.803 -0.205 0.000 0.945 174 Q CB 0.285 28.879 28.738 -0.240 0.000 1.012 174 Q HN 0.223 nan 8.270 nan 0.000 0.515 175 N N -0.124 118.406 118.700 -0.283 0.000 2.687 175 N HA 0.138 4.875 4.740 -0.004 0.000 0.275 175 N C -2.423 173.020 175.510 -0.112 0.000 1.789 175 N CA -0.834 52.064 53.050 -0.253 0.000 0.806 175 N CB 1.252 39.455 38.487 -0.473 0.000 1.256 175 N HN -0.017 nan 8.380 nan 0.000 0.500 176 P HA -0.071 nan 4.420 nan 0.000 0.219 176 P C 0.242 177.536 177.300 -0.011 0.000 1.146 176 P CA 1.220 64.299 63.100 -0.034 0.000 0.808 176 P CB 0.328 32.008 31.700 -0.033 0.000 0.779 177 D N -0.497 119.896 120.400 -0.012 0.000 2.538 177 D HA 0.196 4.833 4.640 -0.004 0.000 0.234 177 D C 0.359 176.680 176.300 0.035 0.000 1.191 177 D CA 0.294 54.299 54.000 0.009 0.000 0.828 177 D CB 0.107 40.908 40.800 0.002 0.000 0.981 177 D HN 0.257 nan 8.370 nan 0.000 0.490 178 I N 0.869 121.472 120.570 0.054 0.000 2.533 178 I HA 0.165 4.333 4.170 -0.004 0.000 0.290 178 I C -0.134 176.050 176.117 0.112 0.000 1.056 178 I CA -1.288 60.076 61.300 0.106 0.000 1.057 178 I CB 2.652 40.749 38.000 0.161 0.000 1.240 178 I HN -0.262 nan 8.210 nan 0.000 0.423 179 V N 4.953 124.943 119.914 0.127 0.000 2.427 179 V HA 0.662 4.779 4.120 -0.004 0.000 0.286 179 V C -0.429 175.766 176.094 0.169 0.000 1.034 179 V CA -0.349 62.027 62.300 0.128 0.000 0.893 179 V CB 1.328 33.252 31.823 0.168 0.000 0.982 179 V HN 0.528 nan 8.190 nan 0.000 0.452 180 I N 5.230 125.863 120.570 0.106 0.000 2.466 180 I HA 0.486 4.654 4.170 -0.004 0.000 0.289 180 I C -1.201 174.953 176.117 0.062 0.000 1.026 180 I CA -0.493 60.870 61.300 0.105 0.000 1.078 180 I CB 2.027 40.047 38.000 0.034 0.000 1.249 180 I HN 0.597 nan 8.210 nan 0.000 0.429 181 Y N 4.445 124.733 120.300 -0.020 0.000 2.328 181 Y HA 0.383 4.930 4.550 -0.005 0.000 0.337 181 Y C 0.021 175.863 175.900 -0.097 0.000 0.966 181 Y CA -0.618 57.484 58.100 0.004 0.000 1.136 181 Y CB 1.656 40.192 38.460 0.126 0.000 1.170 181 Y HN 0.458 nan 8.280 nan 0.000 0.470 182 Q N 3.430 123.265 119.800 0.058 0.000 2.274 182 Q HA 0.249 4.586 4.340 -0.004 0.000 0.256 182 Q C -1.605 174.484 176.000 0.148 0.000 0.927 182 Q CA -0.560 55.245 55.803 0.003 0.000 0.939 182 Q CB 1.507 30.219 28.738 -0.044 0.000 1.201 182 Q HN 0.649 nan 8.270 nan 0.000 0.426 183 Y N 4.852 125.140 120.300 -0.019 0.000 2.317 183 Y HA 0.185 4.733 4.550 -0.003 0.000 0.329 183 Y C 0.003 175.987 175.900 0.139 0.000 1.101 183 Y CA -0.343 57.839 58.100 0.137 0.000 1.228 183 Y CB 0.421 39.089 38.460 0.348 0.000 1.123 183 Y HN 0.842 nan 8.280 nan 0.000 0.457 184 M N 1.034 120.523 119.600 -0.184 0.000 7.319 184 M HA -0.371 4.107 4.480 -0.004 0.000 0.298 184 M C 0.778 177.228 176.300 0.250 0.000 0.480 184 M CA 2.364 57.653 55.300 -0.019 0.000 1.311 184 M CB -1.104 31.443 32.600 -0.088 0.000 0.421 184 M HN 0.731 nan 8.290 nan 0.000 0.605 185 D N 0.321 120.833 120.400 0.187 0.000 2.349 185 D HA 0.145 4.782 4.640 -0.004 0.000 0.214 185 D C 0.060 176.442 176.300 0.137 0.000 1.063 185 D CA 0.390 54.518 54.000 0.212 0.000 0.847 185 D CB -0.189 40.566 40.800 -0.075 0.000 0.933 185 D HN 0.349 nan 8.370 nan 0.000 0.513 186 D N 0.492 120.952 120.400 0.100 0.000 2.387 186 D HA 0.441 5.078 4.640 -0.004 0.000 0.251 186 D C -0.463 175.654 176.300 -0.305 0.000 1.141 186 D CA -0.406 53.550 54.000 -0.073 0.000 0.987 186 D CB 1.901 42.695 40.800 -0.010 0.000 1.116 186 D HN -0.001 nan 8.370 nan 0.000 0.491 187 L N 1.735 122.638 121.223 -0.532 0.000 2.596 187 L HA 0.221 4.558 4.340 -0.004 0.000 0.265 187 L C -1.888 174.658 176.870 -0.540 0.000 0.962 187 L CA -0.518 54.025 54.840 -0.495 0.000 0.891 187 L CB 0.928 42.859 42.059 -0.213 0.000 1.248 187 L HN 0.185 nan 8.230 nan 0.000 0.410 188 Y N 3.974 124.235 120.300 -0.064 0.000 2.342 188 Y HA 0.767 5.315 4.550 -0.005 0.000 0.334 188 Y C 0.042 175.926 175.900 -0.027 0.000 1.067 188 Y CA -1.325 56.689 58.100 -0.144 0.000 1.128 188 Y CB 1.582 39.838 38.460 -0.340 0.000 1.200 188 Y HN 0.235 nan 8.280 nan 0.000 0.464 189 V N 2.176 122.157 119.914 0.112 0.000 2.588 189 V HA 0.882 4.999 4.120 -0.004 0.000 0.304 189 V C 0.068 176.266 176.094 0.174 0.000 1.042 189 V CA -0.797 61.590 62.300 0.145 0.000 0.877 189 V CB 1.836 33.729 31.823 0.118 0.000 0.996 189 V HN 0.970 nan 8.190 nan 0.000 0.425 190 G N 2.300 111.200 108.800 0.167 0.000 2.591 190 G HA2 0.783 4.740 3.960 -0.004 0.000 0.306 190 G HA3 0.783 4.740 3.960 -0.004 0.000 0.306 190 G C -0.761 174.201 174.900 0.104 0.000 1.334 190 G CA -0.176 44.980 45.100 0.093 0.000 0.981 190 G HN 1.013 nan 8.290 nan 0.000 0.491 191 S N -0.266 115.444 115.700 0.017 0.000 2.638 191 S HA 0.557 5.024 4.470 -0.004 0.000 0.274 191 S C -1.118 173.458 174.600 -0.040 0.000 1.157 191 S CA -0.800 57.423 58.200 0.038 0.000 0.826 191 S CB 2.490 65.788 63.200 0.163 0.000 1.139 191 S HN 0.311 nan 8.310 nan 0.000 0.474 192 D N 0.994 121.390 120.400 -0.007 0.000 2.615 192 D HA 0.353 4.991 4.640 -0.004 0.000 0.236 192 D C -0.308 175.987 176.300 -0.008 0.000 1.233 192 D CA 0.068 54.055 54.000 -0.021 0.000 0.829 192 D CB 0.118 40.912 40.800 -0.011 0.000 1.024 192 D HN 0.421 nan 8.370 nan 0.000 0.490 193 L N 0.714 121.940 121.223 0.005 0.000 2.360 193 L HA 0.288 4.626 4.340 -0.004 0.000 0.271 193 L C 0.417 177.301 176.870 0.023 0.000 1.057 193 L CA -0.952 53.909 54.840 0.036 0.000 0.803 193 L CB 0.968 43.084 42.059 0.096 0.000 1.207 193 L HN -0.236 nan 8.230 nan 0.000 0.445 194 E N 1.803 122.023 120.200 0.033 0.000 2.290 194 E HA 0.141 4.488 4.350 -0.004 0.000 0.277 194 E C 1.020 177.658 176.600 0.064 0.000 1.035 194 E CA -0.295 56.123 56.400 0.030 0.000 0.873 194 E CB 0.439 30.154 29.700 0.025 0.000 1.029 194 E HN 0.487 nan 8.360 nan 0.000 0.419 195 I N 0.926 121.536 120.570 0.066 0.000 3.938 195 I HA -0.450 3.718 4.170 -0.004 0.000 0.148 195 I C 2.004 178.198 176.117 0.129 0.000 0.715 195 I CA 2.085 63.454 61.300 0.115 0.000 0.935 195 I CB -1.702 36.344 38.000 0.078 0.000 0.757 195 I HN 0.598 nan 8.210 nan 0.000 0.267 196 G N 0.507 109.354 108.800 0.079 0.000 2.853 196 G HA2 -0.398 3.559 3.960 -0.004 0.000 0.234 196 G HA3 -0.398 3.559 3.960 -0.004 0.000 0.234 196 G C 1.393 176.334 174.900 0.069 0.000 1.198 196 G CA 1.880 47.017 45.100 0.062 0.000 0.767 196 G HN 0.778 nan 8.290 nan 0.000 0.657 197 Q N -0.965 118.879 119.800 0.074 0.000 2.135 197 Q HA -0.155 4.182 4.340 -0.004 0.000 0.204 197 Q C 2.310 178.369 176.000 0.099 0.000 0.981 197 Q CA 1.573 57.419 55.803 0.072 0.000 0.856 197 Q CB -0.273 28.505 28.738 0.067 0.000 0.902 197 Q HN 0.811 nan 8.270 nan 0.000 0.425 198 H N 1.045 120.139 119.070 0.039 0.000 2.321 198 H HA -0.024 4.531 4.556 -0.002 0.000 0.300 198 H C 1.927 177.289 175.328 0.057 0.000 1.087 198 H CA 1.676 57.754 56.048 0.051 0.000 1.319 198 H CB 0.193 29.982 29.762 0.045 0.000 1.379 198 H HN 0.037 nan 8.280 nan 0.000 0.501 199 R N -0.739 119.747 120.500 -0.023 0.000 2.120 199 R HA -0.087 4.250 4.340 -0.004 0.000 0.234 199 R C 2.171 178.436 176.300 -0.058 0.000 1.123 199 R CA 1.615 57.672 56.100 -0.071 0.000 0.975 199 R CB -0.263 30.048 30.300 0.019 0.000 0.866 199 R HN 0.386 nan 8.270 nan 0.000 0.446 200 T N 1.048 115.594 114.554 -0.014 0.000 2.737 200 T HA -0.075 4.273 4.350 -0.004 0.000 0.265 200 T C 1.771 176.480 174.700 0.016 0.000 1.038 200 T CA 0.873 62.978 62.100 0.009 0.000 1.144 200 T CB 0.015 68.898 68.868 0.025 0.000 0.866 200 T HN 0.056 nan 8.240 nan 0.000 0.434 201 K N 0.772 121.177 120.400 0.007 0.000 2.097 201 K HA 0.038 4.356 4.320 -0.004 0.000 0.205 201 K C 2.212 178.853 176.600 0.069 0.000 1.050 201 K CA 0.666 56.993 56.287 0.068 0.000 0.938 201 K CB -0.406 32.142 32.500 0.080 0.000 0.718 201 K HN 0.293 nan 8.250 nan 0.000 0.442 202 I N 1.062 121.571 120.570 -0.103 0.000 2.142 202 I HA -0.224 3.944 4.170 -0.004 0.000 0.240 202 I C 2.223 178.318 176.117 -0.037 0.000 1.078 202 I CA 1.275 62.501 61.300 -0.122 0.000 1.343 202 I CB -1.012 36.853 38.000 -0.226 0.000 1.046 202 I HN 0.120 nan 8.210 nan 0.000 0.405 203 E N 0.953 121.143 120.200 -0.016 0.000 2.097 203 E HA -0.263 4.084 4.350 -0.004 0.000 0.196 203 E C 2.139 178.774 176.600 0.057 0.000 1.000 203 E CA 1.544 57.954 56.400 0.017 0.000 0.804 203 E CB -0.238 29.473 29.700 0.018 0.000 0.740 203 E HN 0.452 nan 8.360 nan 0.000 0.454 204 E N -0.514 119.746 120.200 0.099 0.000 2.077 204 E HA -0.209 4.138 4.350 -0.004 0.000 0.193 204 E C 2.069 178.807 176.600 0.230 0.000 0.989 204 E CA 1.052 57.556 56.400 0.173 0.000 0.800 204 E CB -0.164 29.659 29.700 0.205 0.000 0.746 204 E HN 0.232 nan 8.360 nan 0.000 0.452 205 L N 1.694 123.007 121.223 0.149 0.000 1.994 205 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 205 L C 2.605 179.432 176.870 -0.072 0.000 1.071 205 L CA 2.017 56.733 54.840 -0.206 0.000 0.745 205 L CB -0.649 41.099 42.059 -0.518 0.000 0.892 205 L HN 0.040 nan 8.230 nan 0.000 0.431 206 R N -0.715 119.766 120.500 -0.031 0.000 2.103 206 R HA -0.227 4.110 4.340 -0.004 0.000 0.242 206 R C 2.207 178.539 176.300 0.052 0.000 1.142 206 R CA 2.171 58.273 56.100 0.004 0.000 0.960 206 R CB -0.324 29.982 30.300 0.010 0.000 0.858 206 R HN 0.616 nan 8.270 nan 0.000 0.439 207 Q N -1.216 118.634 119.800 0.083 0.000 2.124 207 Q HA -0.214 4.124 4.340 -0.004 0.000 0.202 207 Q C 1.990 178.075 176.000 0.143 0.000 0.977 207 Q CA 1.734 57.596 55.803 0.098 0.000 0.850 207 Q CB -0.213 28.586 28.738 0.103 0.000 0.901 207 Q HN 0.533 nan 8.270 nan 0.000 0.429 208 H N 0.519 119.655 119.070 0.110 0.000 2.389 208 H HA -0.032 4.522 4.556 -0.004 0.000 0.299 208 H C 1.729 177.208 175.328 0.251 0.000 1.081 208 H CA 1.274 57.439 56.048 0.195 0.000 1.345 208 H CB 0.013 29.912 29.762 0.228 0.000 1.393 208 H HN 0.102 nan 8.280 nan 0.000 0.520 209 L N -0.783 120.496 121.223 0.094 0.000 2.023 209 L HA -0.107 4.230 4.340 -0.004 0.000 0.205 209 L C 2.324 179.248 176.870 0.089 0.000 1.073 209 L CA 0.766 55.644 54.840 0.062 0.000 0.745 209 L CB -0.428 41.646 42.059 0.025 0.000 0.900 209 L HN 0.281 nan 8.230 nan 0.000 0.435 210 L N 0.228 121.487 121.223 0.059 0.000 2.079 210 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 210 L C 2.602 179.474 176.870 0.002 0.000 1.081 210 L CA 1.676 56.541 54.840 0.041 0.000 0.752 210 L CB -0.677 41.402 42.059 0.033 0.000 0.896 210 L HN 0.128 nan 8.230 nan 0.000 0.433 211 R N -1.995 118.481 120.500 -0.040 0.000 2.293 211 R HA -0.192 4.145 4.340 -0.004 0.000 0.219 211 R C 0.766 176.834 176.300 -0.387 0.000 1.091 211 R CA 1.213 57.199 56.100 -0.190 0.000 1.004 211 R CB -0.205 29.978 30.300 -0.195 0.000 0.865 211 R HN 0.499 nan 8.270 nan 0.000 0.469 212 W N -0.996 120.237 121.300 -0.112 0.000 2.818 212 W HA 0.311 4.968 4.660 -0.005 0.000 0.403 212 W C 0.871 177.370 176.519 -0.033 0.000 0.991 212 W CA 0.315 57.603 57.345 -0.095 0.000 1.925 212 W CB 1.099 30.459 29.460 -0.166 0.000 1.166 212 W HN 0.207 nan 8.180 nan 0.000 0.605 213 G N 0.868 109.746 108.800 0.130 0.000 2.157 213 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.248 213 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.248 213 G C -0.270 174.709 174.900 0.131 0.000 0.979 213 G CA -0.178 44.993 45.100 0.119 0.000 0.650 213 G HN 0.156 nan 8.290 nan 0.000 0.529 214 L N 1.571 122.872 121.223 0.130 0.000 2.305 214 L HA 0.603 4.941 4.340 -0.004 0.000 0.284 214 L C 0.755 177.676 176.870 0.086 0.000 1.013 214 L CA -0.431 54.482 54.840 0.122 0.000 0.819 214 L CB 1.947 44.088 42.059 0.137 0.000 1.227 214 L HN 0.235 nan 8.230 nan 0.000 0.417 215 T N 1.054 115.654 114.554 0.076 0.000 2.889 215 T HA 0.600 4.948 4.350 -0.004 0.000 0.291 215 T C 0.075 174.805 174.700 0.051 0.000 0.995 215 T CA -0.213 61.922 62.100 0.057 0.000 1.092 215 T CB 1.001 69.898 68.868 0.049 0.000 0.954 215 T HN 0.757 nan 8.240 nan 0.000 0.506 216 T N 1.982 116.565 114.554 0.047 0.000 2.865 216 T HA 0.756 5.104 4.350 -0.004 0.000 0.294 216 T C -3.035 171.704 174.700 0.064 0.000 1.119 216 T CA -1.695 60.432 62.100 0.045 0.000 1.007 216 T CB 1.374 70.261 68.868 0.032 0.000 1.225 216 T HN 0.567 nan 8.240 nan 0.000 0.515 217 P HA 0.405 nan 4.420 nan 0.000 0.279 217 P C -1.124 176.270 177.300 0.158 0.000 1.239 217 P CA -0.251 62.937 63.100 0.147 0.000 0.789 217 P CB 0.561 32.351 31.700 0.149 0.000 0.933 218 D N 2.901 123.442 120.400 0.235 0.000 2.232 218 D HA 0.051 4.688 4.640 -0.004 0.000 0.242 218 D C 1.198 177.463 176.300 -0.059 0.000 1.093 218 D CA -0.422 53.624 54.000 0.077 0.000 0.845 218 D CB 1.350 42.189 40.800 0.065 0.000 1.124 218 D HN 0.325 nan 8.370 nan 0.000 0.467 219 K N 2.241 122.625 120.400 -0.026 0.000 2.946 219 K HA -0.353 3.965 4.320 -0.004 0.000 0.256 219 K C 1.225 177.785 176.600 -0.066 0.000 0.721 219 K CA 1.957 58.225 56.287 -0.032 0.000 1.156 219 K CB -0.555 31.923 32.500 -0.037 0.000 1.047 219 K HN 0.457 nan 8.250 nan 0.000 0.650 220 K N -0.219 120.068 120.400 -0.190 0.000 2.442 220 K HA -0.148 4.169 4.320 -0.004 0.000 0.199 220 K C 1.591 178.080 176.600 -0.186 0.000 1.044 220 K CA 1.258 57.410 56.287 -0.224 0.000 0.941 220 K CB -0.214 32.105 32.500 -0.302 0.000 0.759 220 K HN 0.390 nan 8.250 nan 0.000 0.472 221 H N -0.170 118.928 119.070 0.045 0.000 2.705 221 H HA 0.137 4.691 4.556 -0.003 0.000 0.269 221 H C 0.096 175.460 175.328 0.060 0.000 0.998 221 H CA -0.038 56.037 56.048 0.046 0.000 1.193 221 H CB 0.294 30.079 29.762 0.037 0.000 1.485 221 H HN 0.217 nan 8.280 nan 0.000 0.521 222 Q N 1.663 121.556 119.800 0.154 0.000 2.340 222 Q HA 0.191 4.528 4.340 -0.004 0.000 0.249 222 Q C 0.070 176.171 176.000 0.168 0.000 0.957 222 Q CA -0.076 55.813 55.803 0.144 0.000 0.882 222 Q CB 1.563 30.374 28.738 0.122 0.000 1.235 222 Q HN 0.173 nan 8.270 nan 0.000 0.439 223 K N 1.467 121.993 120.400 0.210 0.000 2.276 223 K HA 0.122 4.440 4.320 -0.004 0.000 0.259 223 K C -0.291 176.525 176.600 0.360 0.000 1.001 223 K CA 0.171 56.628 56.287 0.283 0.000 0.927 223 K CB 0.480 33.190 32.500 0.350 0.000 0.969 223 K HN 0.464 nan 8.250 nan 0.000 0.490 224 E N 1.249 121.574 120.200 0.207 0.000 2.238 224 E HA 0.261 4.609 4.350 -0.004 0.000 0.267 224 E C -2.519 173.861 176.600 -0.367 0.000 0.887 224 E CA -2.348 54.056 56.400 0.006 0.000 0.769 224 E CB 1.856 31.558 29.700 0.003 0.000 1.187 224 E HN 0.299 nan 8.360 nan 0.000 0.416 225 P HA 0.050 nan 4.420 nan 0.000 0.266 225 P C -2.473 174.588 177.300 -0.400 0.000 1.195 225 P CA -0.758 61.795 63.100 -0.912 0.000 0.768 225 P CB -0.205 31.132 31.700 -0.605 0.000 0.838 226 P HA 0.187 nan 4.420 nan 0.000 0.271 226 P C -0.987 176.088 177.300 -0.375 0.000 1.218 226 P CA 0.126 62.924 63.100 -0.504 0.000 0.780 226 P CB 0.251 31.703 31.700 -0.414 0.000 0.901 227 F N 1.308 121.213 119.950 -0.074 0.000 2.415 227 F HA 0.334 4.858 4.527 -0.005 0.000 0.348 227 F C 0.474 176.312 175.800 0.063 0.000 1.119 227 F CA -0.642 57.358 58.000 0.001 0.000 1.069 227 F CB 0.636 39.617 39.000 -0.032 0.000 1.124 227 F HN 0.025 nan 8.300 nan 0.000 0.472 228 L N 3.812 125.200 121.223 0.274 0.000 2.315 228 L HA 0.187 4.524 4.340 -0.004 0.000 0.278 228 L C -1.100 175.928 176.870 0.263 0.000 1.088 228 L CA -0.322 54.649 54.840 0.218 0.000 0.899 228 L CB 0.209 42.348 42.059 0.134 0.000 1.277 228 L HN 0.650 nan 8.230 nan 0.000 0.431 229 W N 5.636 126.993 121.300 0.095 0.000 2.475 229 W HA 0.393 5.051 4.660 -0.003 0.000 0.317 229 W C 0.324 176.889 176.519 0.077 0.000 1.046 229 W CA -1.385 55.975 57.345 0.025 0.000 1.215 229 W CB 1.257 30.655 29.460 -0.103 0.000 1.335 229 W HN 0.415 nan 8.180 nan 0.000 0.471 230 M N 6.206 125.411 119.600 -0.658 0.000 2.076 230 M HA -0.188 4.290 4.480 -0.004 0.000 0.189 230 M C 1.288 177.243 176.300 -0.576 0.000 0.418 230 M CA 2.138 56.995 55.300 -0.739 0.000 0.384 230 M CB -1.113 30.759 32.600 -1.213 0.000 0.983 230 M HN 1.121 nan 8.290 nan 0.000 0.940 231 G N -2.533 106.039 108.800 -0.381 0.000 2.194 231 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.236 231 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.236 231 G C -0.124 174.749 174.900 -0.044 0.000 0.987 231 G CA 0.060 44.946 45.100 -0.356 0.000 0.635 231 G HN 0.618 nan 8.290 nan 0.000 0.520 232 Y N 0.247 120.688 120.300 0.236 0.000 2.534 232 Y HA 0.681 5.229 4.550 -0.003 0.000 0.329 232 Y C 0.538 176.602 175.900 0.273 0.000 1.154 232 Y CA -0.804 57.487 58.100 0.318 0.000 1.192 232 Y CB 1.398 40.040 38.460 0.303 0.000 1.275 232 Y HN 0.109 nan 8.280 nan 0.000 0.491 233 E N 2.507 122.993 120.200 0.478 0.000 2.141 233 E HA 0.416 4.764 4.350 -0.004 0.000 0.259 233 E C -1.842 174.928 176.600 0.284 0.000 0.883 233 E CA -0.383 56.190 56.400 0.288 0.000 0.744 233 E CB 0.556 30.403 29.700 0.244 0.000 1.150 233 E HN 0.576 nan 8.360 nan 0.000 0.420 234 L N 5.155 126.496 121.223 0.197 0.000 2.295 234 L HA 0.469 4.807 4.340 -0.004 0.000 0.285 234 L C 0.173 177.030 176.870 -0.021 0.000 1.035 234 L CA -0.779 54.207 54.840 0.243 0.000 0.806 234 L CB 1.001 43.248 42.059 0.313 0.000 1.214 234 L HN 0.516 nan 8.230 nan 0.000 0.426 235 H N 2.507 121.728 119.070 0.251 0.000 2.710 235 H HA 0.271 4.824 4.556 -0.005 0.000 0.361 235 H C -1.782 173.670 175.328 0.207 0.000 1.175 235 H CA -1.822 54.301 56.048 0.126 0.000 1.206 235 H CB 2.091 31.914 29.762 0.102 0.000 1.750 235 H HN 0.312 nan 8.280 nan 0.000 0.553 236 P HA -0.081 nan 4.420 nan 0.000 0.222 236 P C 0.223 177.696 177.300 0.288 0.000 1.147 236 P CA 1.315 64.520 63.100 0.176 0.000 0.790 236 P CB 0.433 32.182 31.700 0.081 0.000 0.780 237 D N -1.571 119.045 120.400 0.359 0.000 2.527 237 D HA 0.113 4.751 4.640 -0.004 0.000 0.224 237 D C 0.519 176.978 176.300 0.264 0.000 1.217 237 D CA 0.278 54.498 54.000 0.366 0.000 0.819 237 D CB 0.653 41.544 40.800 0.153 0.000 1.061 237 D HN 0.356 nan 8.370 nan 0.000 0.515 238 K N -0.330 120.211 120.400 0.236 0.000 2.579 238 K HA 0.525 4.842 4.320 -0.004 0.000 0.284 238 K C -1.354 175.337 176.600 0.152 0.000 0.990 238 K CA -1.168 55.091 56.287 -0.048 0.000 0.880 238 K CB 1.971 34.411 32.500 -0.099 0.000 1.488 238 K HN -0.020 nan 8.250 nan 0.000 0.425 239 W N 0.148 121.403 121.300 -0.075 0.000 3.047 239 W HA 0.773 5.429 4.660 -0.007 0.000 0.341 239 W C -1.578 175.009 176.519 0.113 0.000 1.225 239 W CA -0.878 56.517 57.345 0.084 0.000 1.150 239 W CB 1.305 30.734 29.460 -0.052 0.000 1.470 239 W HN 0.887 nan 8.180 nan 0.000 0.578 240 T N -0.684 114.029 114.554 0.266 0.000 2.658 240 T HA 0.378 4.726 4.350 -0.004 0.000 0.306 240 T C -1.885 173.060 174.700 0.410 0.000 1.544 240 T CA -0.329 61.730 62.100 -0.069 0.000 0.991 240 T CB 1.260 70.000 68.868 -0.213 0.000 1.774 240 T HN 0.431 nan 8.240 nan 0.000 0.479 241 V N 2.625 122.717 119.914 0.297 0.000 2.567 241 V HA 0.473 4.590 4.120 -0.004 0.000 0.289 241 V C 0.449 176.742 176.094 0.331 0.000 1.049 241 V CA -0.317 62.229 62.300 0.410 0.000 0.969 241 V CB 1.371 33.396 31.823 0.336 0.000 0.995 241 V HN 0.947 nan 8.190 nan 0.000 0.471 242 Q N 6.599 126.595 119.800 0.327 0.000 2.304 242 Q HA 0.046 4.383 4.340 -0.004 0.000 0.301 242 Q C -2.335 173.757 176.000 0.154 0.000 1.063 242 Q CA -0.380 55.542 55.803 0.198 0.000 0.947 242 Q CB 0.307 29.111 28.738 0.111 0.000 1.201 242 Q HN 0.451 nan 8.270 nan 0.000 0.389 243 P HA -0.130 nan 4.420 nan 0.000 0.255 243 P C -0.896 176.434 177.300 0.050 0.000 1.151 243 P CA 0.755 63.902 63.100 0.077 0.000 0.767 243 P CB 0.066 31.803 31.700 0.062 0.000 0.736 244 I N 4.192 124.781 120.570 0.031 0.000 2.336 244 I HA 0.272 4.439 4.170 -0.004 0.000 0.292 244 I C -0.836 175.272 176.117 -0.016 0.000 0.991 244 I CA -0.833 60.470 61.300 0.005 0.000 1.227 244 I CB 1.048 39.040 38.000 -0.014 0.000 1.366 244 I HN -0.089 nan 8.210 nan 0.000 0.466 245 V N 8.395 128.306 119.914 -0.005 0.000 2.334 245 V HA 0.303 4.420 4.120 -0.004 0.000 0.281 245 V C 0.140 176.243 176.094 0.015 0.000 1.016 245 V CA -0.635 61.664 62.300 -0.001 0.000 0.832 245 V CB 1.260 33.083 31.823 0.000 0.000 0.999 245 V HN 0.573 nan 8.190 nan 0.000 0.439 246 L N 7.818 129.054 121.223 0.021 0.000 2.342 246 L HA 0.342 4.680 4.340 -0.004 0.000 0.285 246 L C -1.685 175.246 176.870 0.100 0.000 1.095 246 L CA -1.454 53.427 54.840 0.069 0.000 0.843 246 L CB 0.815 42.906 42.059 0.052 0.000 1.201 246 L HN 0.446 nan 8.230 nan 0.000 0.445 247 P HA -0.009 nan 4.420 nan 0.000 0.262 247 P C -0.421 176.907 177.300 0.046 0.000 1.199 247 P CA -0.170 62.954 63.100 0.040 0.000 0.763 247 P CB 0.847 32.526 31.700 -0.035 0.000 0.790 248 E N 3.282 123.479 120.200 -0.005 0.000 2.217 248 E HA 0.231 4.579 4.350 -0.004 0.000 0.279 248 E C -0.315 176.206 176.600 -0.132 0.000 1.068 248 E CA -0.012 56.389 56.400 0.002 0.000 0.882 248 E CB 0.259 29.961 29.700 0.003 0.000 1.039 248 E HN 0.324 nan 8.360 nan 0.000 0.418 249 K N 3.087 123.363 120.400 -0.206 0.000 2.532 249 K HA 0.359 4.677 4.320 -0.004 0.000 0.265 249 K C -1.557 174.849 176.600 -0.325 0.000 0.948 249 K CA -0.847 55.171 56.287 -0.447 0.000 0.842 249 K CB 1.152 33.032 32.500 -1.034 0.000 1.392 249 K HN 0.326 nan 8.250 nan 0.000 0.436 250 D N 1.829 122.070 120.400 -0.265 0.000 2.308 250 D HA 0.304 4.941 4.640 -0.004 0.000 0.242 250 D C -1.097 175.097 176.300 -0.177 0.000 1.059 250 D CA -0.002 53.922 54.000 -0.128 0.000 0.830 250 D CB 1.685 42.443 40.800 -0.070 0.000 1.161 250 D HN 0.673 nan 8.370 nan 0.000 0.494 251 S N 0.634 116.295 115.700 -0.065 0.000 2.935 251 S HA -0.189 4.279 4.470 -0.004 0.000 0.851 251 S C -0.992 173.527 174.600 -0.134 0.000 0.902 251 S CA -0.331 57.860 58.200 -0.016 0.000 1.428 251 S CB -0.797 62.380 63.200 -0.037 0.000 1.024 251 S HN 0.439 nan 8.310 nan 0.000 0.334 252 W N 2.154 123.447 121.300 -0.012 0.000 2.551 252 W HA 0.605 5.262 4.660 -0.005 0.000 0.330 252 W C 0.836 177.348 176.519 -0.012 0.000 1.063 252 W CA -0.252 57.086 57.345 -0.013 0.000 1.222 252 W CB 1.307 30.759 29.460 -0.013 0.000 1.349 252 W HN 0.740 nan 8.180 nan 0.000 0.536 253 T N -1.842 112.827 114.554 0.192 0.000 2.927 253 T HA 0.313 4.660 4.350 -0.004 0.000 0.281 253 T C 0.820 175.601 174.700 0.134 0.000 0.998 253 T CA -0.768 61.401 62.100 0.115 0.000 1.019 253 T CB 1.216 70.115 68.868 0.051 0.000 1.061 253 T HN 0.220 nan 8.240 nan 0.000 0.518 254 V N 1.674 121.637 119.914 0.082 0.000 2.282 254 V HA -0.207 3.911 4.120 -0.004 0.000 0.249 254 V C 2.866 179.000 176.094 0.066 0.000 1.057 254 V CA 2.486 64.823 62.300 0.062 0.000 1.032 254 V CB -1.399 30.446 31.823 0.037 0.000 0.645 254 V HN 1.008 nan 8.190 nan 0.000 0.447 255 N N 0.473 119.206 118.700 0.056 0.000 2.104 255 N HA -0.208 4.529 4.740 -0.004 0.000 0.190 255 N C 1.514 177.070 175.510 0.077 0.000 1.024 255 N CA 1.959 55.037 53.050 0.047 0.000 0.853 255 N CB -0.298 38.205 38.487 0.026 0.000 1.008 255 N HN 0.500 nan 8.380 nan 0.000 0.424 256 D N -0.010 120.465 120.400 0.125 0.000 2.097 256 D HA -0.103 4.534 4.640 -0.004 0.000 0.195 256 D C 1.996 178.472 176.300 0.292 0.000 0.989 256 D CA 1.006 55.140 54.000 0.223 0.000 0.827 256 D CB -0.210 40.766 40.800 0.292 0.000 0.966 256 D HN 0.445 nan 8.370 nan 0.000 0.456 257 I N 0.705 121.412 120.570 0.229 0.000 2.315 257 I HA -0.235 3.932 4.170 -0.004 0.000 0.248 257 I C 2.564 178.703 176.117 0.036 0.000 1.117 257 I CA 0.825 62.171 61.300 0.075 0.000 1.404 257 I CB -0.228 37.776 38.000 0.006 0.000 1.071 257 I HN -0.045 nan 8.210 nan 0.000 0.419 258 Q N 1.037 120.866 119.800 0.049 0.000 2.020 258 Q HA -0.213 4.125 4.340 -0.004 0.000 0.202 258 Q C 2.245 178.262 176.000 0.028 0.000 0.982 258 Q CA 1.615 57.435 55.803 0.027 0.000 0.838 258 Q CB 0.040 28.793 28.738 0.024 0.000 0.899 258 Q HN 0.432 nan 8.270 nan 0.000 0.423 259 K N 0.137 120.564 120.400 0.044 0.000 2.097 259 K HA -0.167 4.150 4.320 -0.004 0.000 0.206 259 K C 2.078 178.705 176.600 0.043 0.000 1.049 259 K CA 0.807 57.115 56.287 0.034 0.000 0.933 259 K CB -0.191 32.331 32.500 0.037 0.000 0.717 259 K HN 0.113 nan 8.250 nan 0.000 0.442 260 L N 1.233 122.497 121.223 0.068 0.000 1.994 260 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 260 L C 2.110 178.984 176.870 0.006 0.000 1.071 260 L CA 1.491 56.357 54.840 0.044 0.000 0.745 260 L CB -0.426 41.637 42.059 0.006 0.000 0.892 260 L HN -0.121 nan 8.230 nan 0.000 0.431 261 V N 0.173 120.083 119.914 -0.006 0.000 2.392 261 V HA -0.257 3.860 4.120 -0.004 0.000 0.249 261 V C 2.594 178.706 176.094 0.030 0.000 1.059 261 V CA 1.785 64.084 62.300 -0.003 0.000 1.051 261 V CB -1.675 30.142 31.823 -0.010 0.000 0.658 261 V HN 0.662 nan 8.190 nan 0.000 0.455 262 G N -0.043 108.778 108.800 0.034 0.000 2.459 262 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.217 262 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.217 262 G C 1.639 176.596 174.900 0.095 0.000 1.183 262 G CA 0.707 45.837 45.100 0.050 0.000 0.776 262 G HN 0.382 nan 8.290 nan 0.000 0.552 263 K N 0.362 120.802 120.400 0.066 0.000 2.057 263 K HA 0.060 4.378 4.320 -0.004 0.000 0.207 263 K C 2.571 179.255 176.600 0.140 0.000 1.049 263 K CA 0.571 56.920 56.287 0.102 0.000 0.931 263 K CB -0.722 31.806 32.500 0.046 0.000 0.714 263 K HN 0.357 nan 8.250 nan 0.000 0.440 264 L N 1.295 122.561 121.223 0.072 0.000 1.994 264 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 264 L C 2.086 179.001 176.870 0.076 0.000 1.071 264 L CA 1.144 56.008 54.840 0.041 0.000 0.745 264 L CB -0.555 41.503 42.059 -0.001 0.000 0.892 264 L HN 0.174 nan 8.230 nan 0.000 0.431 265 N N -0.606 118.153 118.700 0.100 0.000 2.149 265 N HA -0.256 4.482 4.740 -0.004 0.000 0.188 265 N C 1.487 177.090 175.510 0.156 0.000 1.019 265 N CA 1.269 54.387 53.050 0.113 0.000 0.857 265 N CB -0.312 38.247 38.487 0.119 0.000 0.997 265 N HN 0.505 nan 8.380 nan 0.000 0.426 266 W N 1.734 123.048 121.300 0.024 0.000 2.379 266 W HA -0.058 4.600 4.660 -0.004 0.000 0.307 266 W C 1.911 178.481 176.519 0.085 0.000 1.200 266 W CA 1.599 58.964 57.345 0.034 0.000 1.297 266 W CB -0.194 29.255 29.460 -0.020 0.000 1.140 266 W HN 0.044 nan 8.180 nan 0.000 0.507 267 A N 0.379 123.260 122.820 0.100 0.000 2.015 267 A HA -0.155 4.162 4.320 -0.004 0.000 0.219 267 A C 1.898 179.528 177.584 0.077 0.000 1.163 267 A CA 1.788 53.862 52.037 0.061 0.000 0.646 267 A CB -1.022 17.968 19.000 -0.017 0.000 0.806 267 A HN 0.247 nan 8.150 nan 0.000 0.448 268 S N -0.076 115.643 115.700 0.032 0.000 2.528 268 S HA -0.182 4.285 4.470 -0.004 0.000 0.244 268 S C 1.719 176.318 174.600 -0.002 0.000 0.982 268 S CA 1.194 59.408 58.200 0.024 0.000 0.953 268 S CB -0.280 62.928 63.200 0.013 0.000 0.754 268 S HN 0.732 nan 8.310 nan 0.000 0.529 269 Q N -0.551 119.249 119.800 -0.001 0.000 2.297 269 Q HA 0.081 4.418 4.340 -0.004 0.000 0.204 269 Q C 1.641 177.734 176.000 0.155 0.000 0.962 269 Q CA 0.926 56.789 55.803 0.101 0.000 0.879 269 Q CB 0.061 28.891 28.738 0.154 0.000 0.947 269 Q HN 0.512 nan 8.270 nan 0.000 0.462 270 I N -2.425 118.155 120.570 0.017 0.000 4.922 270 I HA 0.052 4.219 4.170 -0.004 0.000 0.331 270 I C -0.814 175.143 176.117 -0.268 0.000 1.260 270 I CA -0.074 61.099 61.300 -0.211 0.000 1.366 270 I CB 0.921 38.558 38.000 -0.605 0.000 1.386 270 I HN -0.122 nan 8.210 nan 0.000 0.483 271 Y N 4.985 125.209 120.300 -0.126 0.000 2.452 271 Y HA 0.426 4.974 4.550 -0.003 0.000 0.348 271 Y C -2.090 173.760 175.900 -0.084 0.000 0.985 271 Y CA -2.295 55.743 58.100 -0.104 0.000 1.214 271 Y CB 0.165 38.575 38.460 -0.083 0.000 1.136 271 Y HN 0.068 nan 8.280 nan 0.000 0.523 272 P HA 0.222 nan 4.420 nan 0.000 0.277 272 P C 0.682 177.993 177.300 0.018 0.000 1.240 272 P CA 0.293 63.392 63.100 -0.003 0.000 0.798 272 P CB 1.747 33.433 31.700 -0.023 0.000 0.979 273 G N 1.764 110.567 108.800 0.005 0.000 2.217 273 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.246 273 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.246 273 G C 0.233 175.132 174.900 -0.002 0.000 0.990 273 G CA -0.208 44.892 45.100 0.001 0.000 0.627 273 G HN 0.505 nan 8.290 nan 0.000 0.522 274 I N 1.688 122.262 120.570 0.006 0.000 2.821 274 I HA 0.126 4.294 4.170 -0.004 0.000 0.294 274 I C 0.717 176.827 176.117 -0.012 0.000 1.210 274 I CA 0.960 62.257 61.300 -0.005 0.000 1.430 274 I CB 0.429 38.430 38.000 0.001 0.000 1.356 274 I HN 0.067 nan 8.210 nan 0.000 0.563 275 K N 5.281 125.665 120.400 -0.027 0.000 2.244 275 K HA 0.482 4.799 4.320 -0.004 0.000 0.260 275 K C 0.001 176.577 176.600 -0.041 0.000 0.951 275 K CA -0.619 55.648 56.287 -0.033 0.000 0.826 275 K CB 2.546 35.019 32.500 -0.046 0.000 1.108 275 K HN 0.346 nan 8.250 nan 0.000 0.433 276 V N 2.103 121.996 119.914 -0.036 0.000 3.497 276 V HA 0.013 4.130 4.120 -0.004 0.000 0.272 276 V C 1.917 177.982 176.094 -0.049 0.000 1.474 276 V CA 0.066 62.341 62.300 -0.042 0.000 1.025 276 V CB 0.174 31.983 31.823 -0.023 0.000 0.820 276 V HN 0.741 nan 8.190 nan 0.000 0.437 277 R N 0.928 121.401 120.500 -0.046 0.000 2.134 277 R HA -0.308 4.030 4.340 -0.004 0.000 0.248 277 R C 2.163 178.430 176.300 -0.055 0.000 1.143 277 R CA 2.492 58.564 56.100 -0.048 0.000 0.957 277 R CB -0.126 30.145 30.300 -0.049 0.000 0.867 277 R HN 0.394 nan 8.270 nan 0.000 0.441 278 Q N -0.001 119.761 119.800 -0.064 0.000 2.291 278 Q HA 0.006 4.344 4.340 -0.004 0.000 0.205 278 Q C 1.906 177.856 176.000 -0.083 0.000 0.970 278 Q CA 1.198 56.959 55.803 -0.070 0.000 0.876 278 Q CB 0.079 28.772 28.738 -0.075 0.000 0.935 278 Q HN 0.457 nan 8.270 nan 0.000 0.455 279 L N -1.681 119.485 121.223 -0.094 0.000 2.095 279 L HA -0.139 4.199 4.340 -0.004 0.000 0.204 279 L C 2.261 179.083 176.870 -0.080 0.000 1.080 279 L CA 0.517 55.289 54.840 -0.113 0.000 0.759 279 L CB -0.406 41.571 42.059 -0.135 0.000 0.914 279 L HN 0.253 nan 8.230 nan 0.000 0.439 280 C N 0.216 119.480 119.300 -0.059 0.000 2.413 280 C HA -0.183 4.274 4.460 -0.004 0.000 0.276 280 C C 2.804 177.771 174.990 -0.038 0.000 1.248 280 C CA 0.837 59.830 59.018 -0.041 0.000 1.742 280 C CB -0.700 27.020 27.740 -0.033 0.000 2.017 280 C HN 0.417 nan 8.230 nan 0.000 0.481 281 K N 0.452 120.826 120.400 -0.042 0.000 2.074 281 K HA -0.179 4.138 4.320 -0.004 0.000 0.209 281 K C 1.771 178.351 176.600 -0.034 0.000 1.048 281 K CA 1.341 57.606 56.287 -0.036 0.000 0.926 281 K CB -0.330 32.146 32.500 -0.040 0.000 0.713 281 K HN 0.533 nan 8.250 nan 0.000 0.444 282 L N 0.709 121.906 121.223 -0.043 0.000 2.127 282 L HA -0.175 4.163 4.340 -0.004 0.000 0.211 282 L C 1.872 178.729 176.870 -0.022 0.000 1.089 282 L CA 0.904 55.722 54.840 -0.037 0.000 0.757 282 L CB -0.405 41.621 42.059 -0.056 0.000 0.899 282 L HN 0.208 nan 8.230 nan 0.000 0.434 283 L N -0.020 121.190 121.223 -0.023 0.000 2.693 283 L HA 0.002 4.339 4.340 -0.004 0.000 0.242 283 L C 0.723 177.588 176.870 -0.008 0.000 1.157 283 L CA 0.092 54.925 54.840 -0.011 0.000 0.929 283 L CB -0.486 41.566 42.059 -0.012 0.000 1.103 283 L HN 0.163 nan 8.230 nan 0.000 0.430 284 R N -0.441 120.053 120.500 -0.010 0.000 2.254 284 R HA 0.395 4.732 4.340 -0.004 0.000 0.318 284 R C 1.133 177.432 176.300 -0.003 0.000 1.031 284 R CA 0.508 56.604 56.100 -0.007 0.000 0.905 284 R CB 1.200 31.494 30.300 -0.010 0.000 1.050 284 R HN 0.214 nan 8.270 nan 0.000 0.456 285 G N 1.584 110.384 108.800 -0.001 0.000 2.363 285 G HA2 -0.463 3.494 3.960 -0.004 0.000 0.238 285 G HA3 -0.463 3.494 3.960 -0.004 0.000 0.238 285 G C 1.022 175.924 174.900 0.004 0.000 1.062 285 G CA 1.186 46.287 45.100 0.002 0.000 0.629 285 G HN 0.811 nan 8.290 nan 0.000 0.514 286 T N 0.210 114.767 114.554 0.004 0.000 11.097 286 T HA -0.535 3.812 4.350 -0.004 0.000 0.403 286 T C 1.945 176.650 174.700 0.009 0.000 1.451 286 T CA 4.501 66.606 62.100 0.008 0.000 2.349 286 T CB -1.664 67.209 68.868 0.008 0.000 2.818 286 T HN 2.601 nan 8.240 nan 0.000 0.965 287 K N 1.728 122.132 120.400 0.007 0.000 3.580 287 K HA -0.237 4.080 4.320 -0.004 0.000 0.288 287 K C 0.343 176.948 176.600 0.008 0.000 1.160 287 K CA 1.980 58.271 56.287 0.007 0.000 1.053 287 K CB -2.324 30.180 32.500 0.007 0.000 1.362 287 K HN 1.939 nan 8.250 nan 0.000 0.436 288 A N -0.211 122.615 122.820 0.010 0.000 2.564 288 A HA 0.739 5.056 4.320 -0.004 0.000 0.288 288 A C 0.128 177.720 177.584 0.013 0.000 1.164 288 A CA -0.361 51.682 52.037 0.010 0.000 0.712 288 A CB 1.448 20.454 19.000 0.011 0.000 1.303 288 A HN 0.243 nan 8.150 nan 0.000 0.418 289 L N -0.670 120.561 121.223 0.012 0.000 2.653 289 L HA 0.177 4.514 4.340 -0.004 0.000 0.230 289 L C 2.070 178.950 176.870 0.017 0.000 1.055 289 L CA 1.966 56.815 54.840 0.014 0.000 0.880 289 L CB 0.423 42.488 42.059 0.009 0.000 1.195 289 L HN 0.877 nan 8.230 nan 0.000 0.492 290 T N -2.613 111.948 114.554 0.012 0.000 3.081 290 T HA 0.068 4.415 4.350 -0.004 0.000 0.250 290 T C 0.655 175.363 174.700 0.014 0.000 1.100 290 T CA -0.042 62.063 62.100 0.009 0.000 1.038 290 T CB -0.573 68.297 68.868 0.002 0.000 0.962 290 T HN 0.478 nan 8.240 nan 0.000 0.516 291 E N 2.643 122.854 120.200 0.018 0.000 2.376 291 E HA 0.331 4.678 4.350 -0.004 0.000 0.266 291 E C 0.260 176.881 176.600 0.035 0.000 1.009 291 E CA -0.992 55.421 56.400 0.021 0.000 0.902 291 E CB 0.886 30.598 29.700 0.019 0.000 0.972 291 E HN 0.292 nan 8.360 nan 0.000 0.439 292 V N 2.565 122.500 119.914 0.036 0.000 2.649 292 V HA 0.428 4.546 4.120 -0.004 0.000 0.292 292 V C -0.099 176.034 176.094 0.064 0.000 1.055 292 V CA -0.539 61.796 62.300 0.058 0.000 1.023 292 V CB 0.435 32.287 31.823 0.048 0.000 0.992 292 V HN 0.701 nan 8.190 nan 0.000 0.480 293 I N 5.264 125.890 120.570 0.094 0.000 2.389 293 I HA 0.465 4.632 4.170 -0.004 0.000 0.288 293 I C -2.428 173.741 176.117 0.087 0.000 0.999 293 I CA -2.078 59.264 61.300 0.072 0.000 1.129 293 I CB 2.046 40.077 38.000 0.051 0.000 1.288 293 I HN 0.504 nan 8.210 nan 0.000 0.444 294 P HA 0.168 nan 4.420 nan 0.000 0.271 294 P C -0.774 176.541 177.300 0.024 0.000 1.216 294 P CA -0.408 62.726 63.100 0.057 0.000 0.771 294 P CB 0.511 32.233 31.700 0.036 0.000 0.864 295 L N 2.614 123.848 121.223 0.018 0.000 2.319 295 L HA 0.236 4.574 4.340 -0.004 0.000 0.280 295 L C 1.258 178.107 176.870 -0.035 0.000 1.099 295 L CA 0.485 55.297 54.840 -0.048 0.000 0.828 295 L CB 0.232 42.230 42.059 -0.101 0.000 1.150 295 L HN 0.359 nan 8.230 nan 0.000 0.442 296 T N 0.967 115.491 114.554 -0.049 0.000 2.802 296 T HA 0.008 4.355 4.350 -0.004 0.000 0.305 296 T C 1.253 175.928 174.700 -0.042 0.000 1.053 296 T CA -0.172 61.905 62.100 -0.039 0.000 1.058 296 T CB 0.722 69.565 68.868 -0.042 0.000 0.988 296 T HN 0.766 nan 8.240 nan 0.000 0.539 297 E N 1.301 121.482 120.200 -0.032 0.000 2.085 297 E HA -0.143 4.204 4.350 -0.004 0.000 0.194 297 E C 1.822 178.397 176.600 -0.041 0.000 0.994 297 E CA 1.879 58.261 56.400 -0.031 0.000 0.801 297 E CB -0.154 29.532 29.700 -0.024 0.000 0.743 297 E HN 0.715 nan 8.360 nan 0.000 0.453 298 E N -0.067 120.106 120.200 -0.046 0.000 2.077 298 E HA -0.074 4.273 4.350 -0.004 0.000 0.193 298 E C 1.890 178.448 176.600 -0.069 0.000 0.989 298 E CA 1.367 57.736 56.400 -0.053 0.000 0.800 298 E CB -0.540 29.129 29.700 -0.051 0.000 0.746 298 E HN 0.391 nan 8.360 nan 0.000 0.452 299 A N 1.136 123.906 122.820 -0.083 0.000 1.898 299 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 299 A C 1.976 179.483 177.584 -0.128 0.000 1.181 299 A CA 1.327 53.293 52.037 -0.118 0.000 0.620 299 A CB -0.356 18.557 19.000 -0.146 0.000 0.819 299 A HN 0.090 nan 8.150 nan 0.000 0.442 300 E N 0.091 120.230 120.200 -0.102 0.000 2.085 300 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 300 E C 2.057 178.617 176.600 -0.066 0.000 0.994 300 E CA 1.123 57.474 56.400 -0.082 0.000 0.801 300 E CB -0.393 29.280 29.700 -0.045 0.000 0.743 300 E HN 0.681 nan 8.360 nan 0.000 0.453 301 L N 0.583 121.771 121.223 -0.058 0.000 2.027 301 L HA -0.176 4.161 4.340 -0.004 0.000 0.206 301 L C 2.708 179.544 176.870 -0.057 0.000 1.074 301 L CA 1.292 56.102 54.840 -0.049 0.000 0.745 301 L CB -0.415 41.618 42.059 -0.044 0.000 0.898 301 L HN 0.139 nan 8.230 nan 0.000 0.433 302 E N 0.520 120.678 120.200 -0.071 0.000 2.038 302 E HA -0.298 4.050 4.350 -0.004 0.000 0.195 302 E C 2.204 178.754 176.600 -0.083 0.000 1.000 302 E CA 1.525 57.880 56.400 -0.076 0.000 0.803 302 E CB -0.129 29.519 29.700 -0.086 0.000 0.750 302 E HN 0.240 nan 8.360 nan 0.000 0.448 303 L N 0.913 122.071 121.223 -0.108 0.000 2.042 303 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 303 L C 2.232 179.060 176.870 -0.070 0.000 1.076 303 L CA 2.369 57.139 54.840 -0.116 0.000 0.749 303 L CB -0.960 40.995 42.059 -0.173 0.000 0.893 303 L HN 0.239 nan 8.230 nan 0.000 0.432 304 A N -1.060 121.727 122.820 -0.054 0.000 1.877 304 A HA -0.236 4.081 4.320 -0.004 0.000 0.216 304 A C 2.301 179.864 177.584 -0.034 0.000 1.186 304 A CA 1.697 53.714 52.037 -0.033 0.000 0.620 304 A CB -0.709 18.276 19.000 -0.026 0.000 0.822 304 A HN 0.583 nan 8.150 nan 0.000 0.443 305 E N -0.262 119.914 120.200 -0.040 0.000 2.110 305 E HA -0.196 4.152 4.350 -0.004 0.000 0.193 305 E C 1.708 178.285 176.600 -0.038 0.000 0.988 305 E CA 1.112 57.490 56.400 -0.037 0.000 0.804 305 E CB -0.091 29.585 29.700 -0.040 0.000 0.745 305 E HN 0.556 nan 8.360 nan 0.000 0.458 306 N N 0.483 119.153 118.700 -0.049 0.000 2.142 306 N HA -0.117 4.620 4.740 -0.004 0.000 0.186 306 N C 1.741 177.214 175.510 -0.062 0.000 1.023 306 N CA 0.862 53.877 53.050 -0.057 0.000 0.852 306 N CB -0.197 38.248 38.487 -0.069 0.000 0.998 306 N HN 0.148 nan 8.380 nan 0.000 0.424 307 R N 0.973 121.443 120.500 -0.050 0.000 2.083 307 R HA -0.090 4.248 4.340 -0.004 0.000 0.237 307 R C 1.954 178.232 176.300 -0.036 0.000 1.137 307 R CA 0.937 57.012 56.100 -0.042 0.000 0.951 307 R CB -0.183 30.105 30.300 -0.020 0.000 0.851 307 R HN 0.232 nan 8.270 nan 0.000 0.434 308 E N 1.076 121.261 120.200 -0.025 0.000 2.070 308 E HA -0.202 4.145 4.350 -0.004 0.000 0.197 308 E C 2.002 178.599 176.600 -0.005 0.000 1.004 308 E CA 1.406 57.797 56.400 -0.014 0.000 0.805 308 E CB -0.159 29.532 29.700 -0.014 0.000 0.744 308 E HN 0.331 nan 8.360 nan 0.000 0.451 309 I N 0.537 121.102 120.570 -0.008 0.000 2.208 309 I HA -0.296 3.871 4.170 -0.004 0.000 0.245 309 I C 2.368 178.508 176.117 0.038 0.000 1.097 309 I CA 0.958 62.275 61.300 0.028 0.000 1.363 309 I CB -0.216 37.797 38.000 0.021 0.000 1.051 309 I HN 0.075 nan 8.210 nan 0.000 0.413 310 L N 0.031 121.196 121.223 -0.096 0.000 2.492 310 L HA -0.078 4.259 4.340 -0.004 0.000 0.223 310 L C 2.302 179.121 176.870 -0.085 0.000 1.132 310 L CA 0.341 55.032 54.840 -0.248 0.000 0.850 310 L CB -0.328 41.531 42.059 -0.334 0.000 0.966 310 L HN 0.095 nan 8.230 nan 0.000 0.454 311 K N 1.207 121.595 120.400 -0.020 0.000 2.097 311 K HA -0.147 4.171 4.320 -0.004 0.000 0.206 311 K C 0.963 177.587 176.600 0.040 0.000 1.049 311 K CA 0.924 57.214 56.287 0.005 0.000 0.933 311 K CB 0.079 32.581 32.500 0.004 0.000 0.717 311 K HN 0.182 nan 8.250 nan 0.000 0.442 312 E N 2.037 122.281 120.200 0.072 0.000 2.044 312 E HA 0.107 4.454 4.350 -0.004 0.000 0.282 312 E C -2.342 174.355 176.600 0.161 0.000 1.031 312 E CA -2.556 53.895 56.400 0.085 0.000 0.824 312 E CB 0.555 30.288 29.700 0.055 0.000 1.076 312 E HN 0.039 nan 8.360 nan 0.000 0.395 313 P HA -0.015 nan 4.420 nan 0.000 0.267 313 P C -0.632 176.594 177.300 -0.124 0.000 1.209 313 P CA -0.026 63.122 63.100 0.081 0.000 0.763 313 P CB 0.940 32.675 31.700 0.058 0.000 0.816 314 V N 5.198 124.822 119.914 -0.482 0.000 2.667 314 V HA 0.403 4.521 4.120 -0.004 0.000 0.308 314 V C -0.009 175.578 176.094 -0.846 0.000 1.048 314 V CA -0.531 61.382 62.300 -0.644 0.000 0.928 314 V CB 1.416 32.683 31.823 -0.925 0.000 1.004 314 V HN 0.599 nan 8.190 nan 0.000 0.444 315 H N 0.491 119.292 119.070 -0.448 0.000 2.747 315 H HA 0.745 5.300 4.556 -0.001 0.000 0.371 315 H C 0.293 175.266 175.328 -0.591 0.000 1.161 315 H CA -0.060 55.695 56.048 -0.488 0.000 1.167 315 H CB 1.906 31.469 29.762 -0.332 0.000 1.732 315 H HN 0.931 nan 8.280 nan 0.000 0.544 316 G N 0.461 108.781 108.800 -0.800 0.000 2.417 316 G HA2 0.485 4.442 3.960 -0.004 0.000 0.334 316 G HA3 0.485 4.442 3.960 -0.004 0.000 0.334 316 G C -0.870 173.776 174.900 -0.424 0.000 1.150 316 G CA -0.457 44.159 45.100 -0.807 0.000 0.923 316 G HN 0.495 nan 8.290 nan 0.000 0.485 317 V N 0.763 120.609 119.914 -0.114 0.000 3.109 317 V HA 0.636 4.753 4.120 -0.004 0.000 0.317 317 V C -0.680 175.445 176.094 0.051 0.000 1.074 317 V CA -0.794 61.475 62.300 -0.052 0.000 1.033 317 V CB 1.439 33.274 31.823 0.021 0.000 1.111 317 V HN 0.588 nan 8.190 nan 0.000 0.458 318 Y N 1.362 121.834 120.300 0.287 0.000 2.392 318 Y HA 0.384 4.929 4.550 -0.007 0.000 0.323 318 Y C -0.206 175.877 175.900 0.305 0.000 1.291 318 Y CA -0.358 57.923 58.100 0.302 0.000 1.345 318 Y CB 0.496 39.082 38.460 0.210 0.000 1.320 318 Y HN 0.602 nan 8.280 nan 0.000 0.518 319 Y N 2.017 122.557 120.300 0.401 0.000 2.335 319 Y HA 0.192 4.741 4.550 -0.002 0.000 0.331 319 Y C -0.377 175.620 175.900 0.162 0.000 1.094 319 Y CA -0.974 57.283 58.100 0.262 0.000 1.253 319 Y CB 0.433 39.136 38.460 0.406 0.000 1.203 319 Y HN 0.505 nan 8.280 nan 0.000 0.508 320 D N 8.344 128.526 120.400 -0.362 0.000 2.414 320 D HA 0.294 4.931 4.640 -0.004 0.000 0.232 320 D C -2.244 173.526 176.300 -0.882 0.000 1.070 320 D CA -2.444 51.288 54.000 -0.447 0.000 0.839 320 D CB 2.069 42.757 40.800 -0.185 0.000 1.079 320 D HN 0.330 nan 8.370 nan 0.000 0.521 321 P HA -0.108 nan 4.420 nan 0.000 0.222 321 P C 1.199 178.341 177.300 -0.263 0.000 1.147 321 P CA 0.874 63.602 63.100 -0.620 0.000 0.790 321 P CB 0.249 31.793 31.700 -0.261 0.000 0.780 322 S N -2.258 113.314 115.700 -0.213 0.000 2.470 322 S HA 0.055 4.523 4.470 -0.004 0.000 0.225 322 S C 0.883 175.427 174.600 -0.095 0.000 1.006 322 S CA 0.279 58.411 58.200 -0.114 0.000 0.934 322 S CB -0.458 62.689 63.200 -0.089 0.000 0.778 322 S HN 0.079 nan 8.310 nan 0.000 0.517 323 K N 1.533 121.861 120.400 -0.120 0.000 2.095 323 K HA 0.379 4.697 4.320 -0.004 0.000 0.252 323 K C -0.928 175.633 176.600 -0.065 0.000 0.977 323 K CA -0.784 55.453 56.287 -0.082 0.000 0.900 323 K CB 0.567 33.020 32.500 -0.078 0.000 1.060 323 K HN 0.154 nan 8.250 nan 0.000 0.449 324 D N 1.449 121.807 120.400 -0.070 0.000 2.339 324 D HA 0.163 4.800 4.640 -0.004 0.000 0.245 324 D C -0.080 176.129 176.300 -0.152 0.000 1.115 324 D CA 0.018 53.962 54.000 -0.093 0.000 0.917 324 D CB 0.866 41.608 40.800 -0.096 0.000 1.192 324 D HN 0.177 nan 8.370 nan 0.000 0.428 325 L N 1.794 122.878 121.223 -0.232 0.000 2.307 325 L HA 0.469 4.806 4.340 -0.004 0.000 0.282 325 L C 0.036 176.651 176.870 -0.425 0.000 1.051 325 L CA -0.572 54.033 54.840 -0.391 0.000 0.804 325 L CB 1.142 42.863 42.059 -0.563 0.000 1.197 325 L HN 0.145 nan 8.230 nan 0.000 0.431 326 I N 2.497 122.741 120.570 -0.544 0.000 2.466 326 I HA 0.533 4.701 4.170 -0.004 0.000 0.289 326 I C -0.314 175.382 176.117 -0.702 0.000 1.026 326 I CA -0.411 60.511 61.300 -0.631 0.000 1.078 326 I CB 2.049 39.632 38.000 -0.695 0.000 1.249 326 I HN 0.617 nan 8.210 nan 0.000 0.429 327 A N 5.978 128.442 122.820 -0.593 0.000 2.318 327 A HA 0.714 5.031 4.320 -0.004 0.000 0.324 327 A C -0.675 176.815 177.584 -0.156 0.000 1.170 327 A CA -0.487 51.314 52.037 -0.393 0.000 0.810 327 A CB 0.921 19.612 19.000 -0.514 0.000 1.198 327 A HN 0.728 nan 8.150 nan 0.000 0.484 328 E N 1.458 121.666 120.200 0.015 0.000 2.212 328 E HA 0.619 4.966 4.350 -0.004 0.000 0.268 328 E C -1.231 175.497 176.600 0.214 0.000 0.902 328 E CA -0.407 56.072 56.400 0.132 0.000 0.779 328 E CB 2.206 32.018 29.700 0.187 0.000 1.172 328 E HN 0.628 nan 8.360 nan 0.000 0.409 329 I N 2.117 122.809 120.570 0.204 0.000 2.608 329 I HA 0.295 4.463 4.170 -0.004 0.000 0.295 329 I C -0.786 175.473 176.117 0.236 0.000 1.049 329 I CA -0.863 60.585 61.300 0.248 0.000 1.063 329 I CB 1.920 40.032 38.000 0.188 0.000 1.248 329 I HN 0.356 nan 8.210 nan 0.000 0.424 330 Q N 3.677 123.633 119.800 0.259 0.000 2.397 330 Q HA 0.428 4.766 4.340 -0.004 0.000 0.275 330 Q C -0.964 175.109 176.000 0.122 0.000 1.090 330 Q CA -0.935 54.971 55.803 0.172 0.000 0.809 330 Q CB 2.577 31.365 28.738 0.085 0.000 1.362 330 Q HN 0.359 nan 8.270 nan 0.000 0.431 331 K N 1.467 121.811 120.400 -0.093 0.000 2.276 331 K HA 0.124 4.442 4.320 -0.004 0.000 0.285 331 K C 0.180 176.574 176.600 -0.343 0.000 1.062 331 K CA -0.016 55.928 56.287 -0.570 0.000 0.918 331 K CB 0.659 32.755 32.500 -0.674 0.000 1.055 331 K HN 0.536 nan 8.250 nan 0.000 0.477 332 Q N 2.056 121.641 119.800 -0.360 0.000 2.339 332 Q HA 0.157 4.495 4.340 -0.004 0.000 0.205 332 Q C 0.608 176.484 176.000 -0.207 0.000 0.925 332 Q CA 0.830 56.512 55.803 -0.202 0.000 0.898 332 Q CB 1.164 29.823 28.738 -0.131 0.000 1.013 332 Q HN 0.950 nan 8.270 nan 0.000 0.504 333 G N 0.087 108.710 108.800 -0.296 0.000 2.367 333 G HA2 0.042 4.000 3.960 -0.004 0.000 0.272 333 G HA3 0.042 4.000 3.960 -0.004 0.000 0.272 333 G C -1.633 173.119 174.900 -0.246 0.000 1.271 333 G CA -1.039 43.929 45.100 -0.220 0.000 0.893 333 G HN 0.066 nan 8.290 nan 0.000 0.485 334 Q N 0.750 120.459 119.800 -0.152 0.000 2.317 334 Q HA 0.408 4.746 4.340 -0.004 0.000 0.286 334 Q C 1.271 177.220 176.000 -0.084 0.000 1.198 334 Q CA 1.261 57.001 55.803 -0.106 0.000 0.973 334 Q CB -0.082 28.610 28.738 -0.075 0.000 1.207 334 Q HN 2.283 nan 8.270 nan 0.000 0.416 335 G N 2.294 111.070 108.800 -0.039 0.000 2.212 335 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.267 335 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.267 335 G C -0.264 174.674 174.900 0.065 0.000 1.002 335 G CA 0.205 45.377 45.100 0.119 0.000 0.729 335 G HN 0.567 nan 8.290 nan 0.000 0.517 336 Q N -1.201 118.458 119.800 -0.235 0.000 2.307 336 Q HA 0.597 4.934 4.340 -0.004 0.000 0.262 336 Q C -0.847 174.871 176.000 -0.470 0.000 0.961 336 Q CA -0.675 55.013 55.803 -0.190 0.000 0.882 336 Q CB 1.151 29.799 28.738 -0.150 0.000 1.264 336 Q HN 0.399 nan 8.270 nan 0.000 0.446 337 W N 1.010 122.378 121.300 0.114 0.000 2.915 337 W HA 0.487 5.144 4.660 -0.005 0.000 0.337 337 W C -0.363 176.265 176.519 0.181 0.000 1.102 337 W CA -0.597 56.845 57.345 0.161 0.000 1.224 337 W CB 1.758 31.360 29.460 0.236 0.000 1.416 337 W HN 0.468 nan 8.180 nan 0.000 0.503 338 T N -0.537 114.223 114.554 0.344 0.000 2.916 338 T HA 0.847 5.194 4.350 -0.004 0.000 0.292 338 T C -1.195 173.707 174.700 0.337 0.000 1.055 338 T CA -0.775 61.472 62.100 0.244 0.000 1.009 338 T CB 2.019 70.943 68.868 0.094 0.000 1.118 338 T HN 0.523 nan 8.240 nan 0.000 0.497 339 Y N -1.038 119.353 120.300 0.153 0.000 2.655 339 Y HA 0.791 5.338 4.550 -0.005 0.000 0.336 339 Y C -1.309 174.662 175.900 0.118 0.000 1.154 339 Y CA -1.336 56.845 58.100 0.135 0.000 1.055 339 Y CB 1.531 40.071 38.460 0.134 0.000 1.295 339 Y HN 0.852 nan 8.280 nan 0.000 0.465 340 Q N 2.053 122.008 119.800 0.260 0.000 2.377 340 Q HA 0.605 4.942 4.340 -0.004 0.000 0.279 340 Q C -1.925 174.184 176.000 0.181 0.000 1.049 340 Q CA -0.768 55.139 55.803 0.173 0.000 0.825 340 Q CB 3.028 31.866 28.738 0.168 0.000 1.401 340 Q HN 0.930 nan 8.270 nan 0.000 0.404 341 I N 2.778 123.436 120.570 0.147 0.000 2.436 341 I HA 0.585 4.752 4.170 -0.004 0.000 0.289 341 I C -1.043 175.069 176.117 -0.009 0.000 1.010 341 I CA -1.018 60.262 61.300 -0.034 0.000 1.098 341 I CB 1.294 39.306 38.000 0.022 0.000 1.266 341 I HN 0.720 nan 8.210 nan 0.000 0.434 342 Y N 3.052 123.299 120.300 -0.089 0.000 2.689 342 Y HA 0.537 5.084 4.550 -0.005 0.000 0.333 342 Y C -0.152 175.657 175.900 -0.152 0.000 1.190 342 Y CA -0.957 57.087 58.100 -0.093 0.000 1.063 342 Y CB 1.076 39.497 38.460 -0.064 0.000 1.294 342 Y HN 0.457 nan 8.280 nan 0.000 0.466 343 Q N -0.603 119.306 119.800 0.182 0.000 2.477 343 Q HA 0.246 4.584 4.340 -0.004 0.000 0.252 343 Q C -0.681 175.390 176.000 0.119 0.000 0.869 343 Q CA 0.126 55.965 55.803 0.060 0.000 0.969 343 Q CB 1.161 29.897 28.738 -0.003 0.000 1.144 343 Q HN 0.566 nan 8.270 nan 0.000 0.577 344 E N 1.957 122.210 120.200 0.088 0.000 2.129 344 E HA 0.287 4.635 4.350 -0.004 0.000 0.268 344 E C -2.587 173.807 176.600 -0.344 0.000 0.900 344 E CA -2.271 54.081 56.400 -0.080 0.000 0.755 344 E CB 1.550 31.200 29.700 -0.084 0.000 1.117 344 E HN -0.073 nan 8.360 nan 0.000 0.410 345 P HA -0.149 nan 4.420 nan 0.000 0.248 345 P C -0.444 176.033 177.300 -1.372 0.000 1.127 345 P CA 1.078 63.311 63.100 -1.445 0.000 0.801 345 P CB -0.517 30.505 31.700 -1.130 0.000 0.732 346 F N 0.164 119.480 119.950 -1.057 0.000 2.544 346 F HA -0.234 4.290 4.527 -0.004 0.000 0.389 346 F C 0.868 176.499 175.800 -0.282 0.000 0.588 346 F CA 0.218 57.894 58.000 -0.540 0.000 1.461 346 F CB -1.370 37.434 39.000 -0.326 0.000 1.995 346 F HN 0.270 nan 8.300 nan 0.000 0.282 347 K N 2.236 122.538 120.400 -0.163 0.000 2.229 347 K HA 0.205 4.523 4.320 -0.004 0.000 0.247 347 K C -0.046 176.582 176.600 0.045 0.000 1.117 347 K CA -0.372 55.887 56.287 -0.047 0.000 1.036 347 K CB 0.169 32.635 32.500 -0.057 0.000 1.654 347 K HN 0.038 nan 8.250 nan 0.000 0.405 348 N N 2.892 121.630 118.700 0.063 0.000 2.468 348 N HA -0.033 4.705 4.740 -0.004 0.000 0.265 348 N C 0.908 176.487 175.510 0.116 0.000 1.199 348 N CA 0.123 53.248 53.050 0.125 0.000 0.928 348 N CB 0.890 39.422 38.487 0.075 0.000 1.059 348 N HN 0.329 nan 8.380 nan 0.000 0.467 349 L N 1.798 123.147 121.223 0.209 0.000 2.209 349 L HA 0.133 4.471 4.340 -0.004 0.000 0.207 349 L C 1.038 178.213 176.870 0.508 0.000 1.094 349 L CA 1.282 56.333 54.840 0.350 0.000 0.790 349 L CB -0.118 42.153 42.059 0.352 0.000 0.932 349 L HN 0.561 nan 8.230 nan 0.000 0.447 350 K N -2.135 118.489 120.400 0.374 0.000 2.597 350 K HA 0.418 4.736 4.320 -0.004 0.000 0.282 350 K C -1.305 175.403 176.600 0.180 0.000 0.975 350 K CA -0.494 56.025 56.287 0.386 0.000 0.867 350 K CB 1.759 34.510 32.500 0.418 0.000 1.465 350 K HN -0.269 nan 8.250 nan 0.000 0.417 351 T N -0.073 114.523 114.554 0.070 0.000 2.926 351 T HA 0.859 5.207 4.350 -0.004 0.000 0.289 351 T C -0.823 173.650 174.700 -0.378 0.000 1.054 351 T CA -0.307 61.708 62.100 -0.142 0.000 1.015 351 T CB 1.756 70.565 68.868 -0.099 0.000 1.167 351 T HN 0.780 nan 8.240 nan 0.000 0.526 352 G N 0.658 108.975 108.800 -0.804 0.000 2.451 352 G HA2 0.629 4.586 3.960 -0.004 0.000 0.292 352 G HA3 0.629 4.586 3.960 -0.004 0.000 0.292 352 G C -2.156 172.396 174.900 -0.581 0.000 1.427 352 G CA -0.922 43.665 45.100 -0.856 0.000 0.792 352 G HN 0.803 nan 8.290 nan 0.000 0.498 353 K N -1.390 118.999 120.400 -0.019 0.000 2.512 353 K HA 0.762 5.079 4.320 -0.004 0.000 0.263 353 K C -2.200 174.657 176.600 0.428 0.000 0.966 353 K CA -1.123 55.297 56.287 0.222 0.000 0.851 353 K CB 2.847 35.413 32.500 0.111 0.000 1.395 353 K HN 0.705 nan 8.250 nan 0.000 0.440 354 Y N 0.206 120.690 120.300 0.306 0.000 2.421 354 Y HA 0.588 5.136 4.550 -0.004 0.000 0.339 354 Y C -1.585 174.482 175.900 0.279 0.000 0.996 354 Y CA -0.322 57.929 58.100 0.251 0.000 1.046 354 Y CB 2.520 41.092 38.460 0.186 0.000 1.226 354 Y HN 0.884 nan 8.280 nan 0.000 0.445 355 A N 6.115 128.586 122.820 -0.582 0.000 3.368 355 A HA 0.371 4.689 4.320 -0.004 0.000 0.211 355 A C -0.185 177.112 177.584 -0.478 0.000 1.004 355 A CA -0.594 51.221 52.037 -0.370 0.000 1.059 355 A CB 0.029 18.966 19.000 -0.105 0.000 1.298 355 A HN 0.608 nan 8.150 nan 0.000 0.613 356 R N -0.063 119.903 120.500 -0.891 0.000 2.743 356 R HA 0.437 4.774 4.340 -0.004 0.000 0.167 356 R C 0.486 176.703 176.300 -0.138 0.000 0.873 356 R CA -0.578 55.296 56.100 -0.377 0.000 1.366 356 R CB -0.299 29.878 30.300 -0.206 0.000 0.940 356 R HN 0.623 nan 8.270 nan 0.000 0.545 357 M N 1.925 121.504 119.600 -0.034 0.000 3.927 357 M HA -0.223 4.254 4.480 -0.004 0.000 0.159 357 M C 0.449 176.745 176.300 -0.006 0.000 1.517 357 M CA 0.724 56.026 55.300 0.005 0.000 1.061 357 M CB -0.272 32.352 32.600 0.041 0.000 1.340 357 M HN 0.315 nan 8.290 nan 0.000 0.304 358 R N 2.463 122.953 120.500 -0.017 0.000 2.515 358 R HA -0.034 4.303 4.340 -0.004 0.000 0.224 358 R C 1.388 177.673 176.300 -0.024 0.000 1.505 358 R CA 0.698 56.786 56.100 -0.020 0.000 1.436 358 R CB -1.183 29.105 30.300 -0.019 0.000 0.776 358 R HN 1.040 nan 8.270 nan 0.000 0.506 359 G N -0.575 108.216 108.800 -0.015 0.000 2.198 359 G HA2 -0.334 3.623 3.960 -0.004 0.000 0.257 359 G HA3 -0.334 3.623 3.960 -0.004 0.000 0.257 359 G C 0.515 175.366 174.900 -0.083 0.000 1.042 359 G CA -0.007 45.085 45.100 -0.014 0.000 0.791 359 G HN 0.530 nan 8.290 nan 0.000 0.502 360 A N 0.391 123.143 122.820 -0.114 0.000 2.190 360 A HA 0.498 4.815 4.320 -0.004 0.000 0.226 360 A C 0.932 178.336 177.584 -0.300 0.000 1.402 360 A CA 0.949 52.832 52.037 -0.258 0.000 1.288 360 A CB -1.118 17.822 19.000 -0.101 0.000 0.833 360 A HN 1.759 nan 8.150 nan 0.000 0.564 361 H N -2.034 117.073 119.070 0.061 0.000 3.897 361 H HA -0.100 4.454 4.556 -0.004 0.000 0.298 361 H C -0.007 175.359 175.328 0.064 0.000 0.767 361 H CA 0.548 56.632 56.048 0.060 0.000 0.870 361 H CB -1.400 28.401 29.762 0.065 0.000 1.357 361 H HN 0.437 nan 8.280 nan 0.000 0.324 362 T N 1.851 116.496 114.554 0.151 0.000 2.762 362 T HA 0.483 4.830 4.350 -0.004 0.000 0.301 362 T C -0.531 174.202 174.700 0.056 0.000 1.299 362 T CA -0.745 61.403 62.100 0.081 0.000 1.005 362 T CB 1.821 70.725 68.868 0.060 0.000 1.377 362 T HN 0.757 nan 8.240 nan 0.000 0.504 363 N N -0.881 117.812 118.700 -0.012 0.000 2.509 363 N HA 0.458 5.196 4.740 -0.004 0.000 0.280 363 N C -0.182 175.315 175.510 -0.022 0.000 1.306 363 N CA -0.778 52.263 53.050 -0.015 0.000 0.782 363 N CB 0.455 38.889 38.487 -0.088 0.000 1.493 363 N HN 0.287 nan 8.380 nan 0.000 0.498 364 D N -0.403 120.044 120.400 0.077 0.000 2.182 364 D HA -0.083 4.555 4.640 -0.004 0.000 0.201 364 D C 1.579 177.829 176.300 -0.083 0.000 0.986 364 D CA 0.940 55.057 54.000 0.195 0.000 0.847 364 D CB -0.086 40.913 40.800 0.333 0.000 0.942 364 D HN 0.378 nan 8.370 nan 0.000 0.467 365 V N 0.701 120.418 119.914 -0.329 0.000 2.358 365 V HA -0.201 3.917 4.120 -0.004 0.000 0.246 365 V C 2.305 177.950 176.094 -0.748 0.000 1.047 365 V CA 1.381 63.319 62.300 -0.604 0.000 1.035 365 V CB -0.337 30.880 31.823 -1.009 0.000 0.658 365 V HN 0.145 nan 8.190 nan 0.000 0.452 366 K N -0.217 119.737 120.400 -0.742 0.000 2.026 366 K HA -0.185 4.133 4.320 -0.004 0.000 0.208 366 K C 2.371 178.747 176.600 -0.373 0.000 1.048 366 K CA 1.515 57.494 56.287 -0.513 0.000 0.929 366 K CB -0.221 32.102 32.500 -0.294 0.000 0.713 366 K HN 0.521 nan 8.250 nan 0.000 0.439 367 Q N 0.548 120.148 119.800 -0.334 0.000 2.050 367 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 367 Q C 2.267 177.719 176.000 -0.914 0.000 0.980 367 Q CA 1.160 56.715 55.803 -0.412 0.000 0.840 367 Q CB -0.273 28.376 28.738 -0.148 0.000 0.898 367 Q HN 0.198 nan 8.270 nan 0.000 0.424 368 L N 0.888 121.490 121.223 -1.035 0.000 2.012 368 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 368 L C 2.167 178.543 176.870 -0.824 0.000 1.073 368 L CA 2.033 56.221 54.840 -1.086 0.000 0.748 368 L CB -0.924 40.702 42.059 -0.721 0.000 0.891 368 L HN 0.131 nan 8.230 nan 0.000 0.431 369 T N -0.698 113.477 114.554 -0.630 0.000 2.720 369 T HA -0.207 4.141 4.350 -0.004 0.000 0.268 369 T C 1.721 176.117 174.700 -0.508 0.000 1.037 369 T CA 1.776 63.572 62.100 -0.507 0.000 1.144 369 T CB -0.238 68.509 68.868 -0.202 0.000 0.864 369 T HN 0.451 nan 8.240 nan 0.000 0.444 370 E N 0.874 120.762 120.200 -0.520 0.000 2.077 370 E HA -0.029 4.318 4.350 -0.004 0.000 0.193 370 E C 2.538 178.624 176.600 -0.857 0.000 0.989 370 E CA 0.989 57.069 56.400 -0.533 0.000 0.800 370 E CB -0.241 29.221 29.700 -0.397 0.000 0.746 370 E HN 0.478 nan 8.360 nan 0.000 0.452 371 A N 0.661 122.771 122.820 -1.183 0.000 1.902 371 A HA -0.161 4.156 4.320 -0.004 0.000 0.217 371 A C 2.475 179.623 177.584 -0.726 0.000 1.181 371 A CA 1.218 52.571 52.037 -1.139 0.000 0.623 371 A CB -0.734 17.700 19.000 -0.943 0.000 0.818 371 A HN 0.139 nan 8.150 nan 0.000 0.443 372 V N 0.369 119.839 119.914 -0.740 0.000 2.332 372 V HA -0.304 3.813 4.120 -0.004 0.000 0.248 372 V C 2.825 178.580 176.094 -0.564 0.000 1.055 372 V CA 2.321 64.123 62.300 -0.830 0.000 1.038 372 V CB -0.687 30.461 31.823 -1.125 0.000 0.651 372 V HN 0.729 nan 8.190 nan 0.000 0.450 373 Q N 0.697 120.222 119.800 -0.459 0.000 2.020 373 Q HA -0.280 4.058 4.340 -0.004 0.000 0.202 373 Q C 2.384 178.262 176.000 -0.204 0.000 0.982 373 Q CA 2.464 58.102 55.803 -0.275 0.000 0.838 373 Q CB -0.274 28.333 28.738 -0.218 0.000 0.899 373 Q HN 0.686 nan 8.270 nan 0.000 0.423 374 K N 0.034 120.279 120.400 -0.259 0.000 2.032 374 K HA -0.146 4.172 4.320 -0.004 0.000 0.209 374 K C 2.293 178.799 176.600 -0.158 0.000 1.048 374 K CA 1.558 57.743 56.287 -0.170 0.000 0.927 374 K CB -0.270 32.125 32.500 -0.174 0.000 0.712 374 K HN 0.262 nan 8.250 nan 0.000 0.441 375 I N 0.945 121.364 120.570 -0.252 0.000 2.226 375 I HA -0.264 3.903 4.170 -0.004 0.000 0.245 375 I C 2.188 178.304 176.117 -0.001 0.000 1.100 375 I CA 1.473 62.648 61.300 -0.207 0.000 1.374 375 I CB -0.403 37.441 38.000 -0.260 0.000 1.057 375 I HN 0.278 nan 8.210 nan 0.000 0.413 376 T N -0.016 114.572 114.554 0.057 0.000 2.684 376 T HA -0.191 4.156 4.350 -0.004 0.000 0.267 376 T C 1.916 176.641 174.700 0.042 0.000 1.036 376 T CA 2.117 64.276 62.100 0.098 0.000 1.148 376 T CB -0.410 68.497 68.868 0.064 0.000 0.863 376 T HN 0.374 nan 8.240 nan 0.000 0.436 377 T N 2.175 116.730 114.554 0.002 0.000 2.652 377 T HA -0.159 4.189 4.350 -0.004 0.000 0.267 377 T C 2.083 176.779 174.700 -0.007 0.000 1.039 377 T CA 1.786 63.887 62.100 0.002 0.000 1.153 377 T CB -0.397 68.468 68.868 -0.006 0.000 0.863 377 T HN 0.787 nan 8.240 nan 0.000 0.428 378 E N 1.166 121.354 120.200 -0.021 0.000 2.110 378 E HA -0.108 4.239 4.350 -0.004 0.000 0.193 378 E C 2.235 178.781 176.600 -0.090 0.000 0.988 378 E CA 1.560 57.924 56.400 -0.060 0.000 0.804 378 E CB -0.413 29.254 29.700 -0.054 0.000 0.745 378 E HN 0.260 nan 8.360 nan 0.000 0.458 379 S N 0.741 116.464 115.700 0.038 0.000 2.368 379 S HA -0.104 4.364 4.470 -0.004 0.000 0.225 379 S C 1.936 176.608 174.600 0.120 0.000 1.030 379 S CA 1.300 59.626 58.200 0.211 0.000 0.999 379 S CB -0.300 63.053 63.200 0.255 0.000 0.844 379 S HN 0.289 nan 8.310 nan 0.000 0.459 380 I N 0.905 121.510 120.570 0.058 0.000 2.226 380 I HA -0.155 4.013 4.170 -0.004 0.000 0.245 380 I C 2.200 178.312 176.117 -0.009 0.000 1.100 380 I CA 0.901 62.227 61.300 0.043 0.000 1.374 380 I CB -0.483 37.542 38.000 0.041 0.000 1.057 380 I HN 0.152 nan 8.210 nan 0.000 0.413 381 V N 1.261 121.143 119.914 -0.053 0.000 2.261 381 V HA -0.289 3.828 4.120 -0.004 0.000 0.246 381 V C 2.261 178.249 176.094 -0.178 0.000 1.047 381 V CA 2.033 64.283 62.300 -0.084 0.000 1.015 381 V CB -0.339 31.437 31.823 -0.077 0.000 0.642 381 V HN 0.325 nan 8.190 nan 0.000 0.446 382 I N -1.822 118.527 120.570 -0.369 0.000 2.333 382 I HA -0.165 4.002 4.170 -0.004 0.000 0.246 382 I C 1.960 177.638 176.117 -0.732 0.000 1.106 382 I CA 1.461 62.335 61.300 -0.711 0.000 1.411 382 I CB -0.202 36.990 38.000 -1.347 0.000 1.082 382 I HN 0.420 nan 8.210 nan 0.000 0.420 383 W N 0.029 121.216 121.300 -0.189 0.000 2.714 383 W HA 0.368 5.024 4.660 -0.005 0.000 0.353 383 W C 1.430 177.878 176.519 -0.117 0.000 0.999 383 W CA 0.545 57.712 57.345 -0.297 0.000 1.629 383 W CB -0.093 29.022 29.460 -0.575 0.000 1.106 383 W HN 0.295 nan 8.180 nan 0.000 0.545 384 G N 2.568 111.429 108.800 0.102 0.000 2.155 384 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.257 384 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.257 384 G C 0.185 175.151 174.900 0.109 0.000 0.983 384 G CA 1.125 46.282 45.100 0.095 0.000 0.676 384 G HN 0.361 nan 8.290 nan 0.000 0.528 385 K N -1.224 119.254 120.400 0.130 0.000 2.556 385 K HA 0.681 4.998 4.320 -0.004 0.000 0.274 385 K C -0.260 176.387 176.600 0.078 0.000 0.966 385 K CA -0.337 56.007 56.287 0.096 0.000 0.865 385 K CB 0.977 33.530 32.500 0.088 0.000 1.444 385 K HN 0.476 nan 8.250 nan 0.000 0.433 386 T N -0.127 114.453 114.554 0.043 0.000 2.889 386 T HA 0.471 4.819 4.350 -0.004 0.000 0.291 386 T C -1.915 172.725 174.700 -0.099 0.000 0.995 386 T CA -1.282 60.825 62.100 0.011 0.000 1.092 386 T CB 0.857 69.758 68.868 0.056 0.000 0.954 386 T HN 0.516 nan 8.240 nan 0.000 0.506 387 P HA 0.397 nan 4.420 nan 0.000 0.278 387 P C -0.978 176.020 177.300 -0.503 0.000 1.266 387 P CA -0.896 61.937 63.100 -0.445 0.000 0.807 387 P CB 0.859 32.177 31.700 -0.637 0.000 1.094 388 K N 0.572 120.713 120.400 -0.432 0.000 2.227 388 K HA 0.403 4.721 4.320 -0.004 0.000 0.280 388 K C -0.391 175.985 176.600 -0.374 0.000 1.041 388 K CA -0.253 55.871 56.287 -0.272 0.000 0.905 388 K CB 0.250 32.650 32.500 -0.166 0.000 1.068 388 K HN 0.289 nan 8.250 nan 0.000 0.470 389 F N 2.088 121.997 119.950 -0.069 0.000 2.379 389 F HA 0.286 4.811 4.527 -0.003 0.000 0.332 389 F C 0.673 176.490 175.800 0.029 0.000 1.096 389 F CA -0.440 57.528 58.000 -0.054 0.000 1.105 389 F CB 0.986 39.924 39.000 -0.104 0.000 1.189 389 F HN 0.067 nan 8.300 nan 0.000 0.515 390 K N 5.030 125.551 120.400 0.201 0.000 2.521 390 K HA 0.471 4.788 4.320 -0.004 0.000 0.248 390 K C -1.151 175.550 176.600 0.168 0.000 0.978 390 K CA -0.222 56.161 56.287 0.161 0.000 0.947 390 K CB 1.467 34.021 32.500 0.089 0.000 1.165 390 K HN 0.560 nan 8.250 nan 0.000 0.445 391 L N 3.898 125.250 121.223 0.216 0.000 2.334 391 L HA 0.479 4.816 4.340 -0.004 0.000 0.276 391 L C -1.823 175.160 176.870 0.189 0.000 1.014 391 L CA -2.059 52.852 54.840 0.118 0.000 0.815 391 L CB 2.069 44.038 42.059 -0.151 0.000 1.268 391 L HN 0.229 nan 8.230 nan 0.000 0.428 392 P HA 0.217 nan 4.420 nan 0.000 0.214 392 P C -0.609 176.888 177.300 0.329 0.000 1.807 392 P CA 0.332 63.565 63.100 0.222 0.000 0.921 392 P CB 0.323 32.121 31.700 0.164 0.000 1.835 393 I N -0.263 120.572 120.570 0.441 0.000 2.656 393 I HA 0.246 4.414 4.170 -0.004 0.000 0.292 393 I C -0.711 175.643 176.117 0.395 0.000 1.144 393 I CA -0.929 60.550 61.300 0.299 0.000 1.038 393 I CB 2.766 40.812 38.000 0.075 0.000 1.244 393 I HN -0.189 nan 8.210 nan 0.000 0.420 394 Q N 5.856 125.688 119.800 0.053 0.000 2.352 394 Q HA 0.156 4.493 4.340 -0.004 0.000 0.260 394 Q C 0.658 176.806 176.000 0.248 0.000 0.976 394 Q CA -0.241 55.461 55.803 -0.168 0.000 0.881 394 Q CB 1.193 29.774 28.738 -0.260 0.000 1.235 394 Q HN 0.543 nan 8.270 nan 0.000 0.419 395 K N 2.359 122.884 120.400 0.209 0.000 2.113 395 K HA -0.209 4.109 4.320 -0.004 0.000 0.208 395 K C 1.535 178.334 176.600 0.331 0.000 1.047 395 K CA 1.606 58.088 56.287 0.324 0.000 0.928 395 K CB 0.203 32.716 32.500 0.022 0.000 0.716 395 K HN 0.495 nan 8.250 nan 0.000 0.446 396 E N -0.107 120.180 120.200 0.145 0.000 2.051 396 E HA -0.109 4.238 4.350 -0.004 0.000 0.192 396 E C 2.105 178.773 176.600 0.112 0.000 0.991 396 E CA 1.679 58.135 56.400 0.094 0.000 0.799 396 E CB -0.747 28.959 29.700 0.010 0.000 0.748 396 E HN 0.248 nan 8.360 nan 0.000 0.449 397 T N 0.894 115.515 114.554 0.113 0.000 2.684 397 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 397 T C 1.357 176.178 174.700 0.202 0.000 1.036 397 T CA 1.327 63.489 62.100 0.102 0.000 1.148 397 T CB -0.481 68.427 68.868 0.067 0.000 0.863 397 T HN 0.398 nan 8.240 nan 0.000 0.436 398 W N 2.875 124.294 121.300 0.198 0.000 2.354 398 W HA -0.220 4.438 4.660 -0.003 0.000 0.315 398 W C 2.281 179.058 176.519 0.431 0.000 1.206 398 W CA 1.967 59.497 57.345 0.308 0.000 1.290 398 W CB -0.205 29.504 29.460 0.414 0.000 1.152 398 W HN 0.553 nan 8.180 nan 0.000 0.489 399 E N -0.137 120.198 120.200 0.226 0.000 2.085 399 E HA -0.222 4.125 4.350 -0.004 0.000 0.194 399 E C 1.927 178.321 176.600 -0.342 0.000 0.994 399 E CA 2.172 58.601 56.400 0.049 0.000 0.801 399 E CB -1.118 28.698 29.700 0.193 0.000 0.743 399 E HN -0.003 nan 8.360 nan 0.000 0.453 400 T N 0.399 114.857 114.554 -0.159 0.000 2.652 400 T HA -0.214 4.133 4.350 -0.004 0.000 0.267 400 T C 1.148 175.705 174.700 -0.237 0.000 1.039 400 T CA 1.620 63.606 62.100 -0.188 0.000 1.153 400 T CB -0.533 68.291 68.868 -0.074 0.000 0.863 400 T HN 0.450 nan 8.240 nan 0.000 0.428 401 W N 1.913 123.011 121.300 -0.337 0.000 2.353 401 W HA -0.108 4.550 4.660 -0.004 0.000 0.319 401 W C 2.370 178.653 176.519 -0.393 0.000 1.207 401 W CA 1.353 58.485 57.345 -0.355 0.000 1.291 401 W CB -0.705 28.541 29.460 -0.356 0.000 1.159 401 W HN 0.499 nan 8.180 nan 0.000 0.478 402 W N 1.824 122.724 121.300 -0.667 0.000 2.318 402 W HA -0.281 4.376 4.660 -0.004 0.000 0.313 402 W C 1.972 178.193 176.519 -0.496 0.000 1.221 402 W CA 2.786 59.658 57.345 -0.787 0.000 1.266 402 W CB -1.613 27.385 29.460 -0.771 0.000 1.150 402 W HN 0.085 nan 8.180 nan 0.000 0.496 403 T N -0.367 113.200 114.554 -1.645 0.000 2.759 403 T HA -0.261 4.087 4.350 -0.004 0.000 0.269 403 T C 1.474 175.751 174.700 -0.705 0.000 1.042 403 T CA 1.988 63.114 62.100 -1.622 0.000 1.140 403 T CB -0.750 67.294 68.868 -1.374 0.000 0.864 403 T HN 0.439 nan 8.240 nan 0.000 0.455 404 E N -0.584 119.291 120.200 -0.542 0.000 2.400 404 E HA 0.131 4.478 4.350 -0.004 0.000 0.195 404 E C 0.071 176.532 176.600 -0.230 0.000 1.012 404 E CA -0.329 55.885 56.400 -0.310 0.000 0.875 404 E CB 0.038 29.600 29.700 -0.229 0.000 0.859 404 E HN 0.539 nan 8.360 nan 0.000 0.498 405 Y N 1.192 121.112 120.300 -0.633 0.000 2.379 405 Y HA -0.115 4.432 4.550 -0.004 0.000 0.337 405 Y C 0.876 176.555 175.900 -0.368 0.000 1.238 405 Y CA -0.950 56.703 58.100 -0.744 0.000 1.405 405 Y CB 0.398 38.018 38.460 -1.398 0.000 1.310 405 Y HN 0.050 nan 8.280 nan 0.000 0.569 406 W N 0.943 121.775 121.300 -0.780 0.000 2.658 406 W HA 0.078 4.736 4.660 -0.004 0.000 0.263 406 W C -0.206 176.023 176.519 -0.485 0.000 1.274 406 W CA -0.029 56.995 57.345 -0.536 0.000 1.343 406 W CB -0.607 28.588 29.460 -0.442 0.000 1.106 406 W HN 0.361 nan 8.180 nan 0.000 0.615 407 Q N 0.884 120.267 119.800 -0.695 0.000 2.235 407 Q HA 0.517 4.854 4.340 -0.004 0.000 0.250 407 Q C 0.043 175.998 176.000 -0.075 0.000 0.909 407 Q CA -0.304 55.335 55.803 -0.273 0.000 0.910 407 Q CB 1.795 30.400 28.738 -0.222 0.000 1.223 407 Q HN -0.063 nan 8.270 nan 0.000 0.432 408 A N 2.039 124.868 122.820 0.014 0.000 2.477 408 A HA 0.419 4.736 4.320 -0.004 0.000 0.246 408 A C 0.254 177.910 177.584 0.120 0.000 1.078 408 A CA 0.246 52.320 52.037 0.062 0.000 0.770 408 A CB 0.349 19.372 19.000 0.039 0.000 1.011 408 A HN 0.643 nan 8.150 nan 0.000 0.494 409 T N 0.992 115.646 114.554 0.167 0.000 2.883 409 T HA 0.586 4.933 4.350 -0.004 0.000 0.301 409 T C -2.134 172.788 174.700 0.370 0.000 1.158 409 T CA -0.311 61.959 62.100 0.283 0.000 1.007 409 T CB 1.002 70.116 68.868 0.409 0.000 1.186 409 T HN 1.133 nan 8.240 nan 0.000 0.499 410 W N 4.876 126.253 121.300 0.129 0.000 3.889 410 W HA 0.547 5.205 4.660 -0.004 0.000 0.310 410 W C -2.125 174.373 176.519 -0.034 0.000 1.167 410 W CA -0.821 56.559 57.345 0.058 0.000 1.299 410 W CB 0.754 30.195 29.460 -0.032 0.000 1.214 410 W HN 0.700 nan 8.180 nan 0.000 0.451 411 I N 7.999 128.147 120.570 -0.704 0.000 2.365 411 I HA 0.352 4.519 4.170 -0.004 0.000 0.291 411 I C -1.501 173.883 176.117 -1.222 0.000 1.004 411 I CA -1.934 58.798 61.300 -0.947 0.000 1.311 411 I CB 0.793 38.069 38.000 -1.206 0.000 1.401 411 I HN 0.139 nan 8.210 nan 0.000 0.491 412 P HA -0.039 nan 4.420 nan 0.000 0.274 412 P C -0.371 176.789 177.300 -0.233 0.000 1.264 412 P CA -0.519 62.182 63.100 -0.666 0.000 0.795 412 P CB 0.345 31.939 31.700 -0.177 0.000 1.064 413 E N 0.902 121.058 120.200 -0.073 0.000 2.729 413 E HA -0.054 4.293 4.350 -0.004 0.000 0.246 413 E C -0.752 175.939 176.600 0.152 0.000 0.984 413 E CA 0.173 56.580 56.400 0.012 0.000 0.951 413 E CB -0.006 29.695 29.700 0.002 0.000 0.914 413 E HN 0.320 nan 8.360 nan 0.000 0.509 414 W N 3.482 124.720 121.300 -0.103 0.000 3.029 414 W HA 0.644 5.301 4.660 -0.005 0.000 0.339 414 W C -1.275 175.225 176.519 -0.033 0.000 1.198 414 W CA -1.181 56.128 57.345 -0.060 0.000 1.148 414 W CB 0.657 30.032 29.460 -0.143 0.000 1.451 414 W HN 0.473 nan 8.180 nan 0.000 0.564 415 E N 1.312 121.604 120.200 0.154 0.000 2.292 415 E HA 0.388 4.736 4.350 -0.004 0.000 0.272 415 E C -1.682 175.079 176.600 0.268 0.000 0.881 415 E CA -0.890 55.520 56.400 0.016 0.000 0.754 415 E CB 2.631 32.341 29.700 0.017 0.000 1.201 415 E HN 0.282 nan 8.360 nan 0.000 0.425 416 F N 4.377 124.373 119.950 0.077 0.000 2.471 416 F HA 0.400 4.925 4.527 -0.003 0.000 0.353 416 F C -1.039 174.847 175.800 0.143 0.000 1.113 416 F CA -0.146 57.980 58.000 0.209 0.000 1.262 416 F CB 1.051 40.139 39.000 0.146 0.000 1.146 416 F HN 0.152 nan 8.300 nan 0.000 0.578 417 V N 6.689 126.112 119.914 -0.819 0.000 2.569 417 V HA 0.287 4.404 4.120 -0.004 0.000 0.301 417 V C -0.905 174.597 176.094 -0.986 0.000 1.044 417 V CA -0.864 61.006 62.300 -0.718 0.000 0.874 417 V CB 1.399 33.099 31.823 -0.205 0.000 1.002 417 V HN 0.838 nan 8.190 nan 0.000 0.424 418 N N 4.204 122.395 118.700 -0.848 0.000 2.744 418 N HA 0.117 4.854 4.740 -0.004 0.000 0.290 418 N C -0.238 175.197 175.510 -0.124 0.000 1.206 418 N CA 0.559 53.390 53.050 -0.365 0.000 1.119 418 N CB 0.180 38.633 38.487 -0.057 0.000 1.449 418 N HN 0.712 nan 8.380 nan 0.000 0.514 419 T N 3.344 117.850 114.554 -0.080 0.000 3.155 419 T HA 0.407 4.755 4.350 -0.004 0.000 0.384 419 T C -2.678 172.038 174.700 0.027 0.000 1.351 419 T CA -1.998 60.092 62.100 -0.018 0.000 1.198 419 T CB 0.221 69.080 68.868 -0.016 0.000 1.106 419 T HN 0.209 nan 8.240 nan 0.000 0.564 420 P HA 0.208 nan 4.420 nan 0.000 0.268 420 P C -2.418 174.895 177.300 0.022 0.000 1.208 420 P CA -0.938 62.189 63.100 0.044 0.000 0.777 420 P CB -0.068 31.657 31.700 0.040 0.000 0.875 421 P HA 0.145 nan 4.420 nan 0.000 0.276 421 P C -0.545 176.797 177.300 0.071 0.000 1.235 421 P CA 0.154 63.280 63.100 0.043 0.000 0.772 421 P CB 0.561 32.279 31.700 0.030 0.000 0.871 422 L N 2.719 123.997 121.223 0.092 0.000 2.436 422 L HA 0.239 4.577 4.340 -0.004 0.000 0.265 422 L C 0.628 177.556 176.870 0.096 0.000 1.168 422 L CA -0.951 53.964 54.840 0.125 0.000 0.815 422 L CB 0.676 42.818 42.059 0.138 0.000 1.109 422 L HN 0.149 nan 8.230 nan 0.000 0.462 423 V N 2.778 122.765 119.914 0.121 0.000 2.546 423 V HA 0.351 4.469 4.120 -0.004 0.000 0.284 423 V C 0.086 176.171 176.094 -0.014 0.000 1.050 423 V CA -0.227 62.133 62.300 0.101 0.000 0.981 423 V CB 1.133 33.041 31.823 0.140 0.000 0.990 423 V HN 0.894 nan 8.190 nan 0.000 0.474 424 K N 3.929 124.267 120.400 -0.103 0.000 2.607 424 K HA 0.665 4.982 4.320 -0.004 0.000 0.287 424 K C -1.936 174.467 176.600 -0.328 0.000 0.996 424 K CA -1.086 55.049 56.287 -0.254 0.000 0.876 424 K CB 1.453 33.708 32.500 -0.409 0.000 1.496 424 K HN 0.326 nan 8.250 nan 0.000 0.415 425 L N 1.927 122.969 121.223 -0.302 0.000 2.276 425 L HA 0.343 4.681 4.340 -0.004 0.000 0.286 425 L C 0.077 176.758 176.870 -0.314 0.000 1.061 425 L CA -0.553 54.143 54.840 -0.239 0.000 0.807 425 L CB 0.462 42.420 42.059 -0.168 0.000 1.177 425 L HN 0.678 nan 8.230 nan 0.000 0.429 426 W N 2.729 123.950 121.300 -0.133 0.000 2.678 426 W HA 0.025 4.683 4.660 -0.004 0.000 0.256 426 W C 0.158 176.732 176.519 0.092 0.000 1.280 426 W CA 0.008 57.352 57.345 -0.003 0.000 1.345 426 W CB -0.177 29.330 29.460 0.079 0.000 1.118 426 W HN 0.493 nan 8.180 nan 0.000 0.629 427 Y N -2.868 117.539 120.300 0.178 0.000 2.689 427 Y HA 0.640 5.187 4.550 -0.004 0.000 0.333 427 Y C -1.096 174.855 175.900 0.085 0.000 1.208 427 Y CA -2.345 55.825 58.100 0.116 0.000 1.055 427 Y CB 0.523 39.055 38.460 0.120 0.000 1.304 427 Y HN -0.169 nan 8.280 nan 0.000 0.455 428 Q N 1.982 121.944 119.800 0.270 0.000 2.295 428 Q HA 0.513 4.851 4.340 -0.004 0.000 0.268 428 Q C -1.568 174.560 176.000 0.213 0.000 1.010 428 Q CA -0.859 55.045 55.803 0.168 0.000 0.856 428 Q CB 3.261 32.041 28.738 0.069 0.000 1.349 428 Q HN 0.724 nan 8.270 nan 0.000 0.412 429 L N 1.911 123.256 121.223 0.202 0.000 2.417 429 L HA 0.228 4.565 4.340 -0.004 0.000 0.268 429 L C 0.652 177.609 176.870 0.144 0.000 1.158 429 L CA -0.511 54.425 54.840 0.161 0.000 0.819 429 L CB 0.261 42.396 42.059 0.127 0.000 1.112 429 L HN 0.449 nan 8.230 nan 0.000 0.458 430 E N 1.954 122.260 120.200 0.178 0.000 2.408 430 E HA 0.037 4.385 4.350 -0.004 0.000 0.259 430 E C 0.368 177.129 176.600 0.268 0.000 1.110 430 E CA 0.040 56.562 56.400 0.203 0.000 0.929 430 E CB 0.791 30.625 29.700 0.224 0.000 0.971 430 E HN 0.418 nan 8.360 nan 0.000 0.438 431 K N 0.625 121.131 120.400 0.177 0.000 2.323 431 K HA 0.005 4.323 4.320 -0.004 0.000 0.197 431 K C 0.384 177.092 176.600 0.180 0.000 1.043 431 K CA 0.484 56.874 56.287 0.172 0.000 0.997 431 K CB 0.403 32.949 32.500 0.077 0.000 0.807 431 K HN 0.538 nan 8.250 nan 0.000 0.497 432 E N 0.807 120.998 120.200 -0.014 0.000 2.383 432 E HA 0.310 4.658 4.350 -0.004 0.000 0.275 432 E C -2.964 173.140 176.600 -0.827 0.000 0.918 432 E CA -2.644 53.541 56.400 -0.360 0.000 0.764 432 E CB 1.619 31.212 29.700 -0.178 0.000 1.252 432 E HN -0.275 nan 8.360 nan 0.000 0.449 433 P HA -0.012 nan 4.420 nan 0.000 0.263 433 P C -0.191 176.897 177.300 -0.352 0.000 1.175 433 P CA 0.404 62.971 63.100 -0.888 0.000 0.761 433 P CB 0.404 31.803 31.700 -0.502 0.000 0.794 434 I N 2.884 123.347 120.570 -0.178 0.000 2.396 434 I HA 0.068 4.235 4.170 -0.004 0.000 0.289 434 I C 0.679 176.768 176.117 -0.046 0.000 1.056 434 I CA -0.733 60.527 61.300 -0.068 0.000 1.365 434 I CB 0.525 38.526 38.000 0.001 0.000 1.407 434 I HN 0.044 nan 8.210 nan 0.000 0.509 435 V N 5.764 125.652 119.914 -0.043 0.000 2.614 435 V HA 0.323 4.440 4.120 -0.004 0.000 0.291 435 V C 1.220 177.309 176.094 -0.008 0.000 1.049 435 V CA 0.228 62.513 62.300 -0.026 0.000 1.038 435 V CB 0.618 32.424 31.823 -0.027 0.000 0.980 435 V HN 1.143 nan 8.190 nan 0.000 0.481 436 G N 3.216 112.016 108.800 0.000 0.000 2.160 436 G HA2 0.024 3.982 3.960 -0.004 0.000 0.244 436 G HA3 0.024 3.982 3.960 -0.004 0.000 0.244 436 G C 0.110 175.021 174.900 0.018 0.000 1.022 436 G CA 0.161 45.266 45.100 0.008 0.000 0.741 436 G HN 1.599 nan 8.290 nan 0.000 0.508 437 A N -0.467 122.369 122.820 0.026 0.000 2.355 437 A HA 0.787 5.104 4.320 -0.004 0.000 0.317 437 A C 0.131 177.754 177.584 0.065 0.000 1.094 437 A CA -0.010 52.055 52.037 0.047 0.000 0.764 437 A CB 1.098 20.128 19.000 0.049 0.000 1.230 437 A HN 0.582 nan 8.150 nan 0.000 0.448 438 E N 1.064 121.318 120.200 0.090 0.000 2.442 438 E HA 0.200 4.548 4.350 -0.004 0.000 0.262 438 E C -0.585 176.107 176.600 0.153 0.000 1.004 438 E CA 0.387 56.837 56.400 0.084 0.000 0.928 438 E CB 0.444 30.193 29.700 0.082 0.000 0.937 438 E HN 0.537 nan 8.360 nan 0.000 0.446 439 T N 5.117 119.721 114.554 0.084 0.000 2.743 439 T HA 0.305 4.652 4.350 -0.004 0.000 0.292 439 T C -0.847 173.921 174.700 0.113 0.000 0.972 439 T CA -0.375 61.795 62.100 0.118 0.000 0.967 439 T CB 0.001 68.928 68.868 0.097 0.000 0.926 439 T HN 0.218 nan 8.240 nan 0.000 0.459 440 F N 2.674 122.583 119.950 -0.069 0.000 2.415 440 F HA 0.419 4.943 4.527 -0.004 0.000 0.348 440 F C -0.136 175.645 175.800 -0.031 0.000 1.119 440 F CA -1.283 56.693 58.000 -0.040 0.000 1.069 440 F CB 0.764 39.650 39.000 -0.191 0.000 1.124 440 F HN 0.501 nan 8.300 nan 0.000 0.472 441 Y N 3.360 123.760 120.300 0.167 0.000 2.434 441 Y HA 0.470 5.017 4.550 -0.004 0.000 0.341 441 Y C 0.241 176.243 175.900 0.170 0.000 0.965 441 Y CA -0.998 57.173 58.100 0.117 0.000 1.205 441 Y CB 0.943 39.437 38.460 0.057 0.000 1.121 441 Y HN 0.418 nan 8.280 nan 0.000 0.507 442 V N 0.039 120.097 119.914 0.240 0.000 3.096 442 V HA 0.859 4.977 4.120 -0.004 0.000 0.319 442 V C -0.743 175.440 176.094 0.149 0.000 1.082 442 V CA -0.430 62.007 62.300 0.228 0.000 1.022 442 V CB 2.117 34.053 31.823 0.189 0.000 1.103 442 V HN 0.649 nan 8.190 nan 0.000 0.455 443 D N -0.512 119.966 120.400 0.130 0.000 2.728 443 D HA 0.667 5.305 4.640 -0.004 0.000 0.249 443 D C -0.660 175.688 176.300 0.080 0.000 1.225 443 D CA 0.557 54.608 54.000 0.085 0.000 0.748 443 D CB 1.724 42.560 40.800 0.060 0.000 1.326 443 D HN 1.242 nan 8.370 nan 0.000 0.426 444 G N -0.311 108.530 108.800 0.068 0.000 2.706 444 G HA2 0.849 4.807 3.960 -0.004 0.000 0.297 444 G HA3 0.849 4.807 3.960 -0.004 0.000 0.297 444 G C -1.592 173.341 174.900 0.056 0.000 1.403 444 G CA -0.122 45.017 45.100 0.064 0.000 0.954 444 G HN 0.641 nan 8.290 nan 0.000 0.500 445 A N -0.356 122.493 122.820 0.049 0.000 2.556 445 A HA 1.051 5.369 4.320 -0.004 0.000 0.294 445 A C -0.534 177.074 177.584 0.040 0.000 1.091 445 A CA -0.188 51.878 52.037 0.048 0.000 0.704 445 A CB 1.904 20.933 19.000 0.049 0.000 1.300 445 A HN 2.403 nan 8.150 nan 0.000 0.406 446 A N 1.327 124.169 122.820 0.036 0.000 2.459 446 A HA 0.637 4.954 4.320 -0.004 0.000 0.296 446 A C -0.917 176.681 177.584 0.024 0.000 1.039 446 A CA -0.625 51.429 52.037 0.028 0.000 0.698 446 A CB 1.045 20.060 19.000 0.025 0.000 1.261 446 A HN 0.823 nan 8.150 nan 0.000 0.405 447 N N 1.260 119.972 118.700 0.020 0.000 2.470 447 N HA 0.090 4.827 4.740 -0.004 0.000 0.268 447 N C 0.912 176.430 175.510 0.013 0.000 1.136 447 N CA -0.041 53.018 53.050 0.016 0.000 0.961 447 N CB 0.973 39.468 38.487 0.013 0.000 1.067 447 N HN 0.644 nan 8.380 nan 0.000 0.468 448 R N 2.786 123.293 120.500 0.012 0.000 2.105 448 R HA -0.129 4.208 4.340 -0.004 0.000 0.239 448 R C 1.222 177.527 176.300 0.007 0.000 1.135 448 R CA 1.714 57.819 56.100 0.009 0.000 0.967 448 R CB 0.070 30.375 30.300 0.008 0.000 0.861 448 R HN 0.653 nan 8.270 nan 0.000 0.442 449 E N -1.444 118.760 120.200 0.007 0.000 2.021 449 E HA -0.080 4.267 4.350 -0.004 0.000 0.189 449 E C 1.903 178.507 176.600 0.007 0.000 0.980 449 E CA 1.804 58.208 56.400 0.006 0.000 0.803 449 E CB -0.340 29.363 29.700 0.005 0.000 0.766 449 E HN 0.443 nan 8.360 nan 0.000 0.449 450 T N -1.554 113.005 114.554 0.008 0.000 3.067 450 T HA 0.024 4.371 4.350 -0.004 0.000 0.261 450 T C 0.790 175.496 174.700 0.010 0.000 1.110 450 T CA 0.594 62.699 62.100 0.008 0.000 1.113 450 T CB -0.183 68.690 68.868 0.008 0.000 0.917 450 T HN 0.109 nan 8.240 nan 0.000 0.499 451 K N -0.537 119.869 120.400 0.010 0.000 3.349 451 K HA -0.166 4.152 4.320 -0.004 0.000 0.310 451 K C -0.093 176.515 176.600 0.014 0.000 1.267 451 K CA 0.590 56.884 56.287 0.012 0.000 0.920 451 K CB -1.905 30.601 32.500 0.011 0.000 1.240 451 K HN 0.497 nan 8.250 nan 0.000 0.453 452 L N 0.262 121.493 121.223 0.014 0.000 2.375 452 L HA 0.594 4.931 4.340 -0.004 0.000 0.271 452 L C 0.418 177.299 176.870 0.018 0.000 1.107 452 L CA 0.694 55.543 54.840 0.015 0.000 0.806 452 L CB 1.463 43.530 42.059 0.013 0.000 1.146 452 L HN 0.117 nan 8.230 nan 0.000 0.447 453 G N 2.982 111.795 108.800 0.021 0.000 2.692 453 G HA2 0.527 4.484 3.960 -0.004 0.000 0.291 453 G HA3 0.527 4.484 3.960 -0.004 0.000 0.291 453 G C -1.734 173.181 174.900 0.025 0.000 1.423 453 G CA -0.782 44.333 45.100 0.025 0.000 0.843 453 G HN 0.573 nan 8.290 nan 0.000 0.486 454 K N -0.514 119.903 120.400 0.027 0.000 2.371 454 K HA 0.761 5.079 4.320 -0.004 0.000 0.251 454 K C -0.781 175.838 176.600 0.032 0.000 0.934 454 K CA -0.667 55.634 56.287 0.023 0.000 0.798 454 K CB 2.590 35.098 32.500 0.014 0.000 1.204 454 K HN 0.764 nan 8.250 nan 0.000 0.427 455 A N 1.235 124.073 122.820 0.031 0.000 2.414 455 A HA 0.921 5.239 4.320 -0.004 0.000 0.306 455 A C -0.662 176.935 177.584 0.022 0.000 1.054 455 A CA -0.408 51.657 52.037 0.047 0.000 0.724 455 A CB 1.902 20.945 19.000 0.072 0.000 1.267 455 A HN 0.795 nan 8.150 nan 0.000 0.418 456 G N -0.413 108.410 108.800 0.039 0.000 2.427 456 G HA2 0.696 4.654 3.960 -0.004 0.000 0.306 456 G HA3 0.696 4.654 3.960 -0.004 0.000 0.306 456 G C -1.383 173.573 174.900 0.094 0.000 1.280 456 G CA 0.294 45.374 45.100 -0.034 0.000 0.837 456 G HN 2.056 nan 8.290 nan 0.000 0.482 457 Y N -2.886 117.477 120.300 0.105 0.000 2.764 457 Y HA 0.850 5.397 4.550 -0.004 0.000 0.331 457 Y C -1.416 174.534 175.900 0.083 0.000 1.280 457 Y CA -1.593 56.593 58.100 0.144 0.000 1.065 457 Y CB 1.466 40.095 38.460 0.281 0.000 1.319 457 Y HN 1.267 nan 8.280 nan 0.000 0.453 458 V N 1.466 121.637 119.914 0.428 0.000 2.852 458 V HA 0.686 4.803 4.120 -0.004 0.000 0.300 458 V C -0.688 175.496 176.094 0.150 0.000 1.205 458 V CA 0.382 62.812 62.300 0.216 0.000 0.940 458 V CB 1.760 33.621 31.823 0.063 0.000 1.047 458 V HN 1.491 nan 8.190 nan 0.000 0.429 459 T N 2.356 116.895 114.554 -0.025 0.000 2.889 459 T HA 0.412 4.760 4.350 -0.004 0.000 0.278 459 T C 0.922 175.588 174.700 -0.057 0.000 0.995 459 T CA 0.058 62.064 62.100 -0.157 0.000 0.966 459 T CB 1.403 69.943 68.868 -0.547 0.000 1.237 459 T HN 0.865 nan 8.240 nan 0.000 0.591 460 N N -0.161 118.517 118.700 -0.036 0.000 2.424 460 N HA -0.012 4.725 4.740 -0.004 0.000 0.178 460 N C 1.248 176.735 175.510 -0.039 0.000 1.060 460 N CA 0.104 53.150 53.050 -0.006 0.000 0.901 460 N CB -0.195 38.322 38.487 0.049 0.000 0.979 460 N HN 0.585 nan 8.380 nan 0.000 0.451 461 R N -0.017 120.438 120.500 -0.075 0.000 2.356 461 R HA 0.181 4.519 4.340 -0.004 0.000 0.234 461 R C 0.593 176.856 176.300 -0.060 0.000 0.929 461 R CA 0.426 56.487 56.100 -0.064 0.000 1.084 461 R CB -0.023 30.231 30.300 -0.077 0.000 1.105 461 R HN 0.374 nan 8.270 nan 0.000 0.515 462 G N 1.452 110.215 108.800 -0.062 0.000 2.168 462 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.263 462 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.263 462 G C 0.262 175.140 174.900 -0.035 0.000 0.977 462 G CA 0.202 45.275 45.100 -0.046 0.000 0.659 462 G HN 0.345 nan 8.290 nan 0.000 0.533 463 R N 0.053 120.525 120.500 -0.047 0.000 2.726 463 R HA 0.587 4.924 4.340 -0.004 0.000 0.272 463 R C 0.299 176.642 176.300 0.072 0.000 1.097 463 R CA 0.362 56.469 56.100 0.013 0.000 1.198 463 R CB 0.414 30.720 30.300 0.011 0.000 1.114 463 R HN 0.489 nan 8.270 nan 0.000 0.550 464 Q N 1.001 120.848 119.800 0.079 0.000 2.527 464 Q HA 0.332 4.669 4.340 -0.004 0.000 0.280 464 Q C -2.056 173.797 176.000 -0.246 0.000 0.977 464 Q CA -0.774 54.988 55.803 -0.067 0.000 0.837 464 Q CB 1.830 30.532 28.738 -0.060 0.000 1.454 464 Q HN 0.533 nan 8.270 nan 0.000 0.387 465 K N 1.438 121.529 120.400 -0.516 0.000 2.610 465 K HA 0.549 4.867 4.320 -0.004 0.000 0.267 465 K C -2.433 173.930 176.600 -0.396 0.000 0.943 465 K CA -0.623 55.386 56.287 -0.464 0.000 0.862 465 K CB 2.353 34.495 32.500 -0.596 0.000 1.376 465 K HN 0.355 nan 8.250 nan 0.000 0.412 466 V N 4.791 124.583 119.914 -0.204 0.000 2.567 466 V HA 0.525 4.642 4.120 -0.004 0.000 0.298 466 V C -1.466 174.586 176.094 -0.069 0.000 1.047 466 V CA -0.476 61.750 62.300 -0.123 0.000 0.880 466 V CB 1.727 33.499 31.823 -0.084 0.000 1.009 466 V HN 0.537 nan 8.190 nan 0.000 0.429 467 V N 5.301 125.190 119.914 -0.042 0.000 2.617 467 V HA 0.570 4.687 4.120 -0.004 0.000 0.298 467 V C 0.527 176.623 176.094 0.003 0.000 1.048 467 V CA -0.322 61.971 62.300 -0.012 0.000 0.964 467 V CB 2.118 33.946 31.823 0.008 0.000 1.004 467 V HN 0.913 nan 8.190 nan 0.000 0.466 468 T N 5.592 120.150 114.554 0.007 0.000 2.795 468 T HA 0.694 5.041 4.350 -0.004 0.000 0.282 468 T C -0.437 174.276 174.700 0.021 0.000 0.980 468 T CA -0.194 61.914 62.100 0.013 0.000 1.012 468 T CB 0.737 69.609 68.868 0.008 0.000 0.936 468 T HN 0.344 nan 8.240 nan 0.000 0.457 469 L N 2.371 123.610 121.223 0.025 0.000 2.354 469 L HA 0.609 4.947 4.340 -0.004 0.000 0.269 469 L C 0.299 177.184 176.870 0.025 0.000 1.005 469 L CA -0.829 54.030 54.840 0.031 0.000 0.819 469 L CB 2.239 44.322 42.059 0.040 0.000 1.311 469 L HN 0.566 nan 8.230 nan 0.000 0.423 470 T N -0.624 113.945 114.554 0.024 0.000 2.918 470 T HA 0.277 4.625 4.350 -0.004 0.000 0.286 470 T C -0.788 173.925 174.700 0.021 0.000 1.026 470 T CA -0.481 61.631 62.100 0.020 0.000 1.031 470 T CB 1.231 70.110 68.868 0.018 0.000 1.046 470 T HN 0.670 nan 8.240 nan 0.000 0.479 471 D N 0.951 121.361 120.400 0.018 0.000 2.803 471 D HA -0.125 4.513 4.640 -0.004 0.000 0.233 471 D C -0.118 176.194 176.300 0.020 0.000 1.182 471 D CA 1.070 55.081 54.000 0.017 0.000 0.726 471 D CB -0.581 40.228 40.800 0.016 0.000 0.987 471 D HN 0.457 nan 8.370 nan 0.000 0.412 472 T N -1.353 113.213 114.554 0.021 0.000 2.910 472 T HA 0.811 5.159 4.350 -0.004 0.000 0.287 472 T C -0.042 174.669 174.700 0.018 0.000 1.050 472 T CA 0.124 62.239 62.100 0.024 0.000 1.011 472 T CB 1.524 70.410 68.868 0.032 0.000 1.195 472 T HN 0.203 nan 8.240 nan 0.000 0.540 473 T N -0.082 114.482 114.554 0.017 0.000 2.888 473 T HA 0.437 4.785 4.350 -0.004 0.000 0.288 473 T C 0.921 175.624 174.700 0.005 0.000 1.063 473 T CA -0.718 61.383 62.100 0.002 0.000 1.010 473 T CB 1.215 70.073 68.868 -0.016 0.000 1.214 473 T HN 0.452 nan 8.240 nan 0.000 0.533 474 N N 0.055 118.750 118.700 -0.008 0.000 2.120 474 N HA -0.102 4.636 4.740 -0.004 0.000 0.188 474 N C 1.962 177.473 175.510 0.003 0.000 1.024 474 N CA 1.575 54.628 53.050 0.004 0.000 0.852 474 N CB -0.404 38.084 38.487 0.000 0.000 1.003 474 N HN 0.624 nan 8.380 nan 0.000 0.424 475 Q N 0.491 120.248 119.800 -0.071 0.000 2.030 475 Q HA -0.090 4.247 4.340 -0.004 0.000 0.204 475 Q C 1.836 177.896 176.000 0.100 0.000 0.986 475 Q CA 1.512 57.251 55.803 -0.108 0.000 0.843 475 Q CB -0.056 28.410 28.738 -0.454 0.000 0.904 475 Q HN 0.307 nan 8.270 nan 0.000 0.420 476 K N -0.164 120.278 120.400 0.070 0.000 2.103 476 K HA -0.144 4.174 4.320 -0.004 0.000 0.207 476 K C 2.317 178.975 176.600 0.097 0.000 1.048 476 K CA 1.708 58.053 56.287 0.097 0.000 0.930 476 K CB -0.369 32.170 32.500 0.065 0.000 0.716 476 K HN 0.468 nan 8.250 nan 0.000 0.444 477 T N -0.290 114.312 114.554 0.081 0.000 2.821 477 T HA -0.098 4.249 4.350 -0.004 0.000 0.267 477 T C 1.715 176.476 174.700 0.103 0.000 1.046 477 T CA 0.818 62.968 62.100 0.083 0.000 1.139 477 T CB -0.079 68.828 68.868 0.064 0.000 0.871 477 T HN 0.069 nan 8.240 nan 0.000 0.454 478 E N 1.434 121.704 120.200 0.118 0.000 2.077 478 E HA 0.025 4.372 4.350 -0.004 0.000 0.193 478 E C 2.293 178.975 176.600 0.135 0.000 0.989 478 E CA 0.827 57.308 56.400 0.135 0.000 0.800 478 E CB -0.406 29.398 29.700 0.173 0.000 0.746 478 E HN 0.533 nan 8.360 nan 0.000 0.452 479 L N 0.762 122.073 121.223 0.148 0.000 2.156 479 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 479 L C 2.625 179.569 176.870 0.124 0.000 1.095 479 L CA 0.701 55.607 54.840 0.110 0.000 0.770 479 L CB -0.214 41.905 42.059 0.100 0.000 0.914 479 L HN 0.041 nan 8.230 nan 0.000 0.439 480 Q N -0.101 119.780 119.800 0.136 0.000 2.079 480 Q HA -0.135 4.203 4.340 -0.004 0.000 0.200 480 Q C 2.430 178.539 176.000 0.182 0.000 0.974 480 Q CA 1.705 57.613 55.803 0.174 0.000 0.840 480 Q CB -0.217 28.602 28.738 0.136 0.000 0.898 480 Q HN 0.512 nan 8.270 nan 0.000 0.430 481 A N 0.735 123.642 122.820 0.145 0.000 1.908 481 A HA -0.168 4.149 4.320 -0.004 0.000 0.218 481 A C 2.145 179.817 177.584 0.146 0.000 1.181 481 A CA 1.230 53.358 52.037 0.152 0.000 0.627 481 A CB -0.676 18.406 19.000 0.137 0.000 0.818 481 A HN 0.340 nan 8.150 nan 0.000 0.445 482 I N -2.093 118.544 120.570 0.112 0.000 2.315 482 I HA -0.222 3.946 4.170 -0.004 0.000 0.248 482 I C 2.447 178.601 176.117 0.062 0.000 1.117 482 I CA 1.377 62.710 61.300 0.055 0.000 1.404 482 I CB -0.327 37.693 38.000 0.034 0.000 1.071 482 I HN 0.516 nan 8.210 nan 0.000 0.419 483 Y N 1.461 121.746 120.300 -0.025 0.000 2.181 483 Y HA -0.226 4.321 4.550 -0.004 0.000 0.288 483 Y C 2.254 178.138 175.900 -0.026 0.000 1.146 483 Y CA 1.380 59.458 58.100 -0.037 0.000 1.164 483 Y CB -0.421 38.032 38.460 -0.013 0.000 0.982 483 Y HN 0.044 nan 8.280 nan 0.000 0.515 484 L N -0.613 120.578 121.223 -0.053 0.000 1.994 484 L HA -0.243 4.094 4.340 -0.004 0.000 0.208 484 L C 2.674 179.495 176.870 -0.081 0.000 1.071 484 L CA 1.453 56.266 54.840 -0.046 0.000 0.745 484 L CB -0.901 41.277 42.059 0.198 0.000 0.892 484 L HN 0.326 nan 8.230 nan 0.000 0.431 485 A N -0.336 122.393 122.820 -0.151 0.000 1.978 485 A HA -0.185 4.132 4.320 -0.004 0.000 0.220 485 A C 2.156 179.253 177.584 -0.812 0.000 1.170 485 A CA 1.395 53.009 52.037 -0.705 0.000 0.636 485 A CB -0.589 18.064 19.000 -0.578 0.000 0.810 485 A HN 0.432 nan 8.150 nan 0.000 0.448 486 L N -1.266 119.701 121.223 -0.427 0.000 2.156 486 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 486 L C 2.840 179.538 176.870 -0.286 0.000 1.095 486 L CA 1.110 55.756 54.840 -0.323 0.000 0.770 486 L CB -0.483 41.488 42.059 -0.147 0.000 0.914 486 L HN 0.473 nan 8.230 nan 0.000 0.439 487 Q N -0.057 119.551 119.800 -0.319 0.000 2.046 487 Q HA -0.168 4.169 4.340 -0.004 0.000 0.200 487 Q C 0.745 176.651 176.000 -0.157 0.000 0.975 487 Q CA 1.273 56.919 55.803 -0.261 0.000 0.836 487 Q CB 0.088 28.606 28.738 -0.366 0.000 0.896 487 Q HN 0.455 nan 8.270 nan 0.000 0.428 488 D N -0.814 119.502 120.400 -0.141 0.000 2.336 488 D HA 0.003 4.640 4.640 -0.004 0.000 0.228 488 D C 1.185 177.494 176.300 0.015 0.000 1.120 488 D CA 0.287 54.285 54.000 -0.002 0.000 0.839 488 D CB 0.405 41.313 40.800 0.181 0.000 0.932 488 D HN 0.165 nan 8.370 nan 0.000 0.509 489 S N -0.771 114.829 115.700 -0.166 0.000 2.517 489 S HA 0.413 4.881 4.470 -0.004 0.000 0.228 489 S C 1.292 175.882 174.600 -0.017 0.000 1.060 489 S CA 0.326 58.456 58.200 -0.118 0.000 0.937 489 S CB 0.368 63.275 63.200 -0.490 0.000 0.840 489 S HN 0.326 nan 8.310 nan 0.000 0.546 490 G N 1.491 110.258 108.800 -0.055 0.000 2.712 490 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.686 490 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.686 490 G C 0.269 175.158 174.900 -0.018 0.000 1.321 490 G CA -0.466 44.623 45.100 -0.020 0.000 0.813 490 G HN 0.663 nan 8.290 nan 0.000 0.599 491 L N -0.669 120.550 121.223 -0.006 0.000 2.373 491 L HA -0.259 4.079 4.340 -0.004 0.000 0.228 491 L C 1.394 178.268 176.870 0.005 0.000 1.125 491 L CA 2.542 57.384 54.840 0.003 0.000 0.855 491 L CB -0.522 41.544 42.059 0.012 0.000 0.930 491 L HN 0.748 nan 8.230 nan 0.000 0.453 492 E N -0.861 119.346 120.200 0.012 0.000 2.199 492 E HA 0.592 4.939 4.350 -0.004 0.000 0.265 492 E C -1.128 175.489 176.600 0.028 0.000 0.882 492 E CA -0.380 56.033 56.400 0.022 0.000 0.759 492 E CB 2.434 32.151 29.700 0.029 0.000 1.148 492 E HN -0.052 nan 8.360 nan 0.000 0.412 493 V N 2.117 122.046 119.914 0.025 0.000 2.932 493 V HA 0.406 4.524 4.120 -0.004 0.000 0.307 493 V C -0.725 175.408 176.094 0.066 0.000 1.147 493 V CA -1.219 61.099 62.300 0.030 0.000 0.951 493 V CB 2.243 34.005 31.823 -0.101 0.000 1.031 493 V HN 0.608 nan 8.190 nan 0.000 0.426 494 N N 2.930 121.695 118.700 0.108 0.000 2.372 494 N HA 0.728 5.466 4.740 -0.004 0.000 0.285 494 N C -1.305 174.248 175.510 0.071 0.000 1.008 494 N CA -0.297 52.834 53.050 0.136 0.000 0.880 494 N CB 2.732 41.308 38.487 0.147 0.000 1.239 494 N HN 0.632 nan 8.380 nan 0.000 0.484 495 I N 1.341 121.909 120.570 -0.003 0.000 2.466 495 I HA 0.289 4.456 4.170 -0.004 0.000 0.289 495 I C -0.342 175.701 176.117 -0.123 0.000 1.026 495 I CA -1.095 60.168 61.300 -0.062 0.000 1.078 495 I CB 2.440 40.384 38.000 -0.093 0.000 1.249 495 I HN 0.078 nan 8.210 nan 0.000 0.429 496 V N 5.684 125.483 119.914 -0.192 0.000 2.378 496 V HA 0.595 4.712 4.120 -0.004 0.000 0.288 496 V C -0.443 175.577 176.094 -0.123 0.000 1.016 496 V CA 0.222 62.383 62.300 -0.232 0.000 0.840 496 V CB 1.700 33.240 31.823 -0.471 0.000 0.994 496 V HN 0.860 nan 8.190 nan 0.000 0.431 497 T N 3.294 117.806 114.554 -0.070 0.000 2.940 497 T HA 0.464 4.811 4.350 -0.004 0.000 0.288 497 T C 0.414 175.050 174.700 -0.107 0.000 1.045 497 T CA 0.151 62.240 62.100 -0.018 0.000 1.018 497 T CB 1.775 70.675 68.868 0.053 0.000 1.151 497 T HN 0.891 nan 8.240 nan 0.000 0.529 498 D N 0.249 120.599 120.400 -0.083 0.000 2.433 498 D HA 0.101 4.738 4.640 -0.004 0.000 0.211 498 D C 0.484 176.907 176.300 0.205 0.000 1.114 498 D CA -0.140 53.731 54.000 -0.216 0.000 0.837 498 D CB 0.103 40.787 40.800 -0.194 0.000 0.984 498 D HN 0.282 nan 8.370 nan 0.000 0.505 499 S N 1.038 116.907 115.700 0.281 0.000 2.400 499 S HA 0.080 4.548 4.470 -0.004 0.000 0.295 499 S C 1.034 175.837 174.600 0.338 0.000 1.113 499 S CA -0.404 57.988 58.200 0.320 0.000 1.064 499 S CB 1.394 64.736 63.200 0.237 0.000 0.990 499 S HN 0.005 nan 8.310 nan 0.000 0.502 500 Q N 5.197 125.146 119.800 0.249 0.000 2.124 500 Q HA -0.177 4.161 4.340 -0.004 0.000 0.202 500 Q C 1.392 177.406 176.000 0.024 0.000 0.977 500 Q CA 2.112 57.874 55.803 -0.069 0.000 0.850 500 Q CB -0.607 28.000 28.738 -0.219 0.000 0.901 500 Q HN 0.940 nan 8.270 nan 0.000 0.429 501 Y N 0.058 120.364 120.300 0.010 0.000 2.053 501 Y HA -0.282 4.265 4.550 -0.004 0.000 0.277 501 Y C 2.056 177.975 175.900 0.030 0.000 1.159 501 Y CA 2.422 60.537 58.100 0.026 0.000 1.125 501 Y CB -0.915 37.575 38.460 0.049 0.000 0.969 501 Y HN 0.177 nan 8.280 nan 0.000 0.492 502 A N -0.182 122.583 122.820 -0.091 0.000 1.930 502 A HA -0.123 4.195 4.320 -0.004 0.000 0.217 502 A C 2.221 179.732 177.584 -0.122 0.000 1.175 502 A CA 1.471 53.394 52.037 -0.190 0.000 0.627 502 A CB -1.216 17.779 19.000 -0.008 0.000 0.815 502 A HN 0.573 nan 8.150 nan 0.000 0.443 503 L N 0.229 121.429 121.223 -0.039 0.000 2.012 503 L HA -0.065 4.273 4.340 -0.004 0.000 0.210 503 L C 2.418 179.254 176.870 -0.058 0.000 1.073 503 L CA 2.322 57.140 54.840 -0.037 0.000 0.748 503 L CB -0.998 41.045 42.059 -0.025 0.000 0.891 503 L HN 0.317 nan 8.230 nan 0.000 0.431 504 G N -0.117 108.623 108.800 -0.099 0.000 2.491 504 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 504 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 504 G C 1.599 176.547 174.900 0.080 0.000 1.180 504 G CA 1.402 46.464 45.100 -0.063 0.000 0.774 504 G HN 0.491 nan 8.290 nan 0.000 0.562 505 I N 0.486 121.020 120.570 -0.060 0.000 2.127 505 I HA -0.176 3.991 4.170 -0.004 0.000 0.241 505 I C 2.715 178.854 176.117 0.036 0.000 1.075 505 I CA 1.089 62.350 61.300 -0.065 0.000 1.334 505 I CB -0.311 37.461 38.000 -0.381 0.000 1.040 505 I HN 0.137 nan 8.210 nan 0.000 0.405 506 I N 0.149 120.723 120.570 0.007 0.000 2.286 506 I HA -0.296 3.872 4.170 -0.004 0.000 0.248 506 I C 2.622 178.855 176.117 0.192 0.000 1.115 506 I CA 1.345 62.697 61.300 0.086 0.000 1.392 506 I CB -0.422 37.587 38.000 0.015 0.000 1.065 506 I HN 0.267 nan 8.210 nan 0.000 0.418 507 Q N 0.457 120.367 119.800 0.185 0.000 2.181 507 Q HA -0.175 4.162 4.340 -0.004 0.000 0.205 507 Q C 2.095 178.312 176.000 0.362 0.000 0.980 507 Q CA 1.501 57.460 55.803 0.260 0.000 0.862 507 Q CB -0.183 28.705 28.738 0.249 0.000 0.905 507 Q HN 0.607 nan 8.270 nan 0.000 0.429 508 A N 0.226 123.285 122.820 0.398 0.000 2.252 508 A HA -0.083 4.234 4.320 -0.004 0.000 0.207 508 A C 0.171 177.860 177.584 0.175 0.000 1.194 508 A CA 0.195 52.427 52.037 0.325 0.000 0.809 508 A CB -0.187 19.012 19.000 0.333 0.000 0.814 508 A HN 0.455 nan 8.150 nan 0.000 0.482 509 Q N -1.242 118.659 119.800 0.168 0.000 2.434 509 Q HA -0.144 4.193 4.340 -0.004 0.000 0.299 509 Q C -2.150 173.850 176.000 -0.001 0.000 1.286 509 Q CA 0.436 56.222 55.803 -0.027 0.000 0.872 509 Q CB -1.780 26.833 28.738 -0.207 0.000 1.193 509 Q HN 0.602 nan 8.270 nan 0.000 0.466 510 P HA -0.070 nan 4.420 nan 0.000 0.268 510 P C -0.025 177.385 177.300 0.183 0.000 1.208 510 P CA 0.741 63.930 63.100 0.147 0.000 0.777 510 P CB 0.599 32.394 31.700 0.158 0.000 0.875 511 D N -0.981 119.487 120.400 0.112 0.000 2.539 511 D HA 0.110 4.748 4.640 -0.004 0.000 0.232 511 D C -0.081 176.217 176.300 -0.004 0.000 1.256 511 D CA 0.027 54.064 54.000 0.061 0.000 0.810 511 D CB 0.257 41.071 40.800 0.024 0.000 1.090 511 D HN 0.342 nan 8.370 nan 0.000 0.519 512 Q N -0.246 119.581 119.800 0.044 0.000 2.353 512 Q HA 0.635 4.972 4.340 -0.004 0.000 0.275 512 Q C -1.641 174.411 176.000 0.088 0.000 1.029 512 Q CA -0.742 55.082 55.803 0.035 0.000 0.848 512 Q CB 2.654 31.413 28.738 0.036 0.000 1.390 512 Q HN 0.031 nan 8.270 nan 0.000 0.401 513 S N -0.107 115.641 115.700 0.080 0.000 2.570 513 S HA 0.194 4.661 4.470 -0.004 0.000 0.270 513 S C -0.287 174.360 174.600 0.079 0.000 1.149 513 S CA -0.472 57.818 58.200 0.150 0.000 0.837 513 S CB 1.291 64.627 63.200 0.228 0.000 1.124 513 S HN 0.788 nan 8.310 nan 0.000 0.465 514 E N 0.719 120.962 120.200 0.071 0.000 2.371 514 E HA 0.140 4.488 4.350 -0.004 0.000 0.194 514 E C 0.430 177.060 176.600 0.051 0.000 1.012 514 E CA 0.184 56.604 56.400 0.033 0.000 0.860 514 E CB 0.115 29.817 29.700 0.002 0.000 0.811 514 E HN 0.248 nan 8.360 nan 0.000 0.502 515 S N 0.872 116.631 115.700 0.099 0.000 2.439 515 S HA 0.057 4.525 4.470 -0.004 0.000 0.282 515 S C 0.753 175.366 174.600 0.022 0.000 1.170 515 S CA -0.497 57.753 58.200 0.083 0.000 1.054 515 S CB 1.261 64.551 63.200 0.151 0.000 0.956 515 S HN 0.306 nan 8.310 nan 0.000 0.490 516 E N 4.921 125.118 120.200 -0.005 0.000 2.097 516 E HA -0.166 4.181 4.350 -0.004 0.000 0.196 516 E C 1.598 178.139 176.600 -0.098 0.000 1.000 516 E CA 1.657 58.031 56.400 -0.043 0.000 0.804 516 E CB -0.307 29.373 29.700 -0.034 0.000 0.740 516 E HN 0.810 nan 8.360 nan 0.000 0.454 517 L N -0.348 120.816 121.223 -0.097 0.000 1.970 517 L HA -0.194 4.143 4.340 -0.004 0.000 0.212 517 L C 2.334 179.076 176.870 -0.214 0.000 1.071 517 L CA 1.637 56.369 54.840 -0.181 0.000 0.751 517 L CB -0.450 41.558 42.059 -0.085 0.000 0.889 517 L HN 0.153 nan 8.230 nan 0.000 0.432 518 V N 0.352 120.195 119.914 -0.118 0.000 2.453 518 V HA -0.338 3.779 4.120 -0.004 0.000 0.252 518 V C 2.013 178.031 176.094 -0.126 0.000 1.068 518 V CA 2.307 64.529 62.300 -0.129 0.000 1.070 518 V CB -0.955 30.794 31.823 -0.124 0.000 0.664 518 V HN 0.541 nan 8.190 nan 0.000 0.461 519 N N -0.607 118.027 118.700 -0.109 0.000 2.188 519 N HA -0.155 4.583 4.740 -0.004 0.000 0.184 519 N C 1.925 177.341 175.510 -0.157 0.000 1.018 519 N CA 0.918 53.905 53.050 -0.105 0.000 0.858 519 N CB -0.194 38.245 38.487 -0.080 0.000 0.989 519 N HN 0.422 nan 8.380 nan 0.000 0.426 520 Q N 0.691 120.332 119.800 -0.266 0.000 2.030 520 Q HA -0.090 4.248 4.340 -0.004 0.000 0.204 520 Q C 2.205 178.033 176.000 -0.287 0.000 0.986 520 Q CA 1.129 56.694 55.803 -0.396 0.000 0.843 520 Q CB -0.529 27.605 28.738 -1.007 0.000 0.904 520 Q HN 0.495 nan 8.270 nan 0.000 0.420 521 I N 0.394 120.778 120.570 -0.309 0.000 2.208 521 I HA -0.300 3.867 4.170 -0.004 0.000 0.245 521 I C 2.314 178.345 176.117 -0.143 0.000 1.097 521 I CA 1.075 62.297 61.300 -0.130 0.000 1.363 521 I CB -0.360 37.564 38.000 -0.127 0.000 1.051 521 I HN 0.127 nan 8.210 nan 0.000 0.413 522 I N 0.526 121.009 120.570 -0.145 0.000 2.142 522 I HA -0.308 3.859 4.170 -0.004 0.000 0.240 522 I C 2.682 178.729 176.117 -0.117 0.000 1.078 522 I CA 1.584 62.801 61.300 -0.137 0.000 1.343 522 I CB -0.466 37.522 38.000 -0.021 0.000 1.046 522 I HN 0.281 nan 8.210 nan 0.000 0.405 523 E N 0.665 120.815 120.200 -0.082 0.000 2.097 523 E HA -0.347 4.001 4.350 -0.004 0.000 0.196 523 E C 2.175 178.758 176.600 -0.028 0.000 1.000 523 E CA 1.643 58.012 56.400 -0.051 0.000 0.804 523 E CB 0.008 29.681 29.700 -0.045 0.000 0.740 523 E HN 0.339 nan 8.360 nan 0.000 0.454 524 Q N 0.389 120.178 119.800 -0.019 0.000 2.123 524 Q HA -0.029 4.308 4.340 -0.004 0.000 0.199 524 Q C 2.171 178.126 176.000 -0.076 0.000 0.966 524 Q CA 1.159 56.960 55.803 -0.004 0.000 0.845 524 Q CB -0.111 28.676 28.738 0.082 0.000 0.907 524 Q HN 0.391 nan 8.270 nan 0.000 0.439 525 L N -0.395 120.720 121.223 -0.180 0.000 2.141 525 L HA -0.125 4.212 4.340 -0.004 0.000 0.209 525 L C 2.087 178.852 176.870 -0.175 0.000 1.094 525 L CA 0.778 55.432 54.840 -0.310 0.000 0.763 525 L CB -0.325 41.270 42.059 -0.774 0.000 0.908 525 L HN 0.273 nan 8.230 nan 0.000 0.437 526 I N -0.514 120.019 120.570 -0.062 0.000 2.315 526 I HA -0.242 3.926 4.170 -0.004 0.000 0.248 526 I C 2.393 178.563 176.117 0.088 0.000 1.117 526 I CA 0.906 62.276 61.300 0.118 0.000 1.404 526 I CB -0.270 37.827 38.000 0.162 0.000 1.071 526 I HN 0.198 nan 8.210 nan 0.000 0.419 527 K N 1.047 121.469 120.400 0.035 0.000 2.097 527 K HA -0.029 4.289 4.320 -0.004 0.000 0.205 527 K C 0.902 177.516 176.600 0.024 0.000 1.050 527 K CA 0.795 57.100 56.287 0.031 0.000 0.938 527 K CB -0.415 32.092 32.500 0.013 0.000 0.718 527 K HN 0.201 nan 8.250 nan 0.000 0.442 528 K N 1.120 121.523 120.400 0.004 0.000 2.285 528 K HA -0.077 4.241 4.320 -0.004 0.000 0.255 528 K C 1.285 177.904 176.600 0.032 0.000 1.000 528 K CA 0.409 56.698 56.287 0.003 0.000 0.887 528 K CB 0.432 32.919 32.500 -0.021 0.000 0.997 528 K HN 0.207 nan 8.250 nan 0.000 0.510 529 E N 0.216 120.434 120.200 0.029 0.000 2.364 529 E HA 0.047 4.395 4.350 -0.004 0.000 0.203 529 E C -0.501 176.127 176.600 0.046 0.000 0.888 529 E CA 0.352 56.776 56.400 0.039 0.000 0.989 529 E CB 0.655 30.373 29.700 0.030 0.000 0.985 529 E HN 0.320 nan 8.360 nan 0.000 0.499 530 K N 0.592 121.017 120.400 0.041 0.000 2.535 530 K HA 0.422 4.740 4.320 -0.004 0.000 0.251 530 K C -1.828 174.802 176.600 0.050 0.000 0.942 530 K CA -0.600 55.718 56.287 0.052 0.000 0.798 530 K CB 2.910 35.438 32.500 0.046 0.000 1.267 530 K HN -0.138 nan 8.250 nan 0.000 0.434 531 V N 3.355 123.312 119.914 0.072 0.000 2.612 531 V HA 0.295 4.412 4.120 -0.004 0.000 0.301 531 V C -1.523 174.644 176.094 0.123 0.000 1.059 531 V CA -0.952 61.384 62.300 0.060 0.000 0.886 531 V CB 1.446 33.270 31.823 0.001 0.000 1.007 531 V HN 0.706 nan 8.190 nan 0.000 0.426 532 Y N 5.733 126.031 120.300 -0.003 0.000 2.352 532 Y HA 0.813 5.361 4.550 -0.004 0.000 0.339 532 Y C -1.048 174.848 175.900 -0.007 0.000 0.992 532 Y CA -1.114 56.989 58.100 0.004 0.000 1.100 532 Y CB 1.818 40.279 38.460 0.002 0.000 1.192 532 Y HN 0.615 nan 8.280 nan 0.000 0.458 533 L N 6.140 126.986 121.223 -0.628 0.000 2.349 533 L HA 0.922 5.259 4.340 -0.004 0.000 0.278 533 L C -1.269 175.245 176.870 -0.594 0.000 0.996 533 L CA -0.396 54.179 54.840 -0.441 0.000 0.825 533 L CB 1.218 43.153 42.059 -0.207 0.000 1.243 533 L HN 0.752 nan 8.230 nan 0.000 0.412 534 A N 3.946 126.550 122.820 -0.361 0.000 2.384 534 A HA 0.792 5.110 4.320 -0.004 0.000 0.312 534 A C -2.060 175.529 177.584 0.009 0.000 1.113 534 A CA -0.570 51.362 52.037 -0.176 0.000 0.779 534 A CB 1.034 19.999 19.000 -0.058 0.000 1.307 534 A HN 0.818 nan 8.150 nan 0.000 0.436 535 W N 1.112 122.354 121.300 -0.097 0.000 2.761 535 W HA 0.611 5.268 4.660 -0.004 0.000 0.340 535 W C -1.052 175.451 176.519 -0.027 0.000 1.072 535 W CA -0.469 56.839 57.345 -0.061 0.000 1.215 535 W CB 1.949 31.371 29.460 -0.064 0.000 1.420 535 W HN 0.941 nan 8.180 nan 0.000 0.519 536 V N 2.902 122.077 119.914 -1.232 0.000 3.007 536 V HA 0.724 4.841 4.120 -0.004 0.000 0.311 536 V C -2.674 172.254 176.094 -1.943 0.000 1.120 536 V CA -2.860 58.722 62.300 -1.198 0.000 0.980 536 V CB 1.749 33.277 31.823 -0.492 0.000 1.033 536 V HN 0.517 nan 8.190 nan 0.000 0.429 537 P HA 0.368 nan 4.420 nan 0.000 0.276 537 P C -0.118 176.947 177.300 -0.392 0.000 1.230 537 P CA 0.367 63.073 63.100 -0.655 0.000 0.776 537 P CB 1.211 32.816 31.700 -0.159 0.000 0.888 538 A N 3.345 125.992 122.820 -0.289 0.000 2.313 538 A HA 0.312 4.630 4.320 -0.004 0.000 0.261 538 A C 0.406 177.813 177.584 -0.296 0.000 1.090 538 A CA -0.211 51.600 52.037 -0.378 0.000 0.807 538 A CB -0.602 18.066 19.000 -0.553 0.000 1.055 538 A HN 0.795 nan 8.150 nan 0.000 0.492 539 H N -1.041 118.014 119.070 -0.025 0.000 2.839 539 H HA -0.091 4.462 4.556 -0.004 0.000 0.298 539 H C -0.520 174.797 175.328 -0.018 0.000 1.224 539 H CA 1.246 57.287 56.048 -0.013 0.000 1.144 539 H CB -1.779 27.985 29.762 0.003 0.000 1.372 539 H HN 0.589 nan 8.280 nan 0.000 0.408 540 K N -0.310 120.108 120.400 0.030 0.000 2.400 540 K HA 0.501 4.818 4.320 -0.004 0.000 0.246 540 K C 1.243 177.841 176.600 -0.003 0.000 0.995 540 K CA -0.346 55.948 56.287 0.011 0.000 0.840 540 K CB 1.408 33.895 32.500 -0.021 0.000 1.293 540 K HN 0.178 nan 8.250 nan 0.000 0.445 541 G N 1.415 110.213 108.800 -0.002 0.000 3.266 541 G HA2 0.132 4.090 3.960 -0.004 0.000 0.238 541 G HA3 0.132 4.090 3.960 -0.004 0.000 0.238 541 G C 0.041 174.928 174.900 -0.021 0.000 1.076 541 G CA -0.046 45.048 45.100 -0.010 0.000 1.804 541 G HN 0.381 nan 8.290 nan 0.000 0.600 542 I N 1.847 122.400 120.570 -0.030 0.000 2.291 542 I HA 0.227 4.395 4.170 -0.004 0.000 0.290 542 I C 1.285 177.372 176.117 -0.050 0.000 1.050 542 I CA -0.815 60.467 61.300 -0.031 0.000 1.245 542 I CB 1.103 39.080 38.000 -0.038 0.000 1.405 542 I HN 0.161 nan 8.210 nan 0.000 0.478 543 G N 4.031 112.789 108.800 -0.071 0.000 2.287 543 G HA2 0.300 4.257 3.960 -0.004 0.000 0.235 543 G HA3 0.300 4.257 3.960 -0.004 0.000 0.235 543 G C 0.923 175.628 174.900 -0.325 0.000 1.258 543 G CA 0.593 45.598 45.100 -0.158 0.000 0.884 543 G HN 1.071 nan 8.290 nan 0.000 0.518 544 G N 2.436 110.964 108.800 -0.455 0.000 5.005 544 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.251 544 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.251 544 G C 1.632 176.422 174.900 -0.183 0.000 1.536 544 G CA 0.931 45.569 45.100 -0.770 0.000 1.060 544 G HN 0.948 nan 8.290 nan 0.000 0.683 545 N N 1.889 120.616 118.700 0.044 0.000 2.094 545 N HA -0.163 4.575 4.740 -0.004 0.000 0.191 545 N C 1.985 177.487 175.510 -0.013 0.000 1.023 545 N CA 2.323 55.406 53.050 0.055 0.000 0.857 545 N CB -0.291 38.199 38.487 0.006 0.000 1.013 545 N HN 0.757 nan 8.380 nan 0.000 0.426 546 E N 0.064 120.240 120.200 -0.039 0.000 2.160 546 E HA -0.214 4.134 4.350 -0.004 0.000 0.195 546 E C 1.803 178.387 176.600 -0.026 0.000 0.991 546 E CA 1.228 57.610 56.400 -0.029 0.000 0.810 546 E CB 0.094 29.771 29.700 -0.038 0.000 0.742 546 E HN 0.601 nan 8.360 nan 0.000 0.466 547 Q N -0.376 119.395 119.800 -0.048 0.000 2.134 547 Q HA -0.049 4.289 4.340 -0.004 0.000 0.195 547 Q C 2.364 178.354 176.000 -0.016 0.000 0.958 547 Q CA 1.228 57.006 55.803 -0.042 0.000 0.840 547 Q CB 0.258 28.950 28.738 -0.077 0.000 0.918 547 Q HN 0.216 nan 8.270 nan 0.000 0.467 548 V N 1.326 121.243 119.914 0.005 0.000 2.594 548 V HA -0.226 3.891 4.120 -0.004 0.000 0.253 548 V C 1.881 177.990 176.094 0.025 0.000 1.069 548 V CA 1.762 64.080 62.300 0.031 0.000 1.082 548 V CB -0.622 31.252 31.823 0.085 0.000 0.680 548 V HN 0.346 nan 8.190 nan 0.000 0.469 549 D N 0.176 120.589 120.400 0.021 0.000 2.309 549 D HA -0.139 4.499 4.640 -0.004 0.000 0.212 549 D C 2.022 178.339 176.300 0.029 0.000 0.968 549 D CA 0.785 54.802 54.000 0.029 0.000 0.882 549 D CB 0.202 41.021 40.800 0.032 0.000 0.918 549 D HN 0.344 nan 8.370 nan 0.000 0.503 550 K N 0.438 120.846 120.400 0.014 0.000 2.020 550 K HA -0.017 4.300 4.320 -0.004 0.000 0.206 550 K C 2.421 179.022 176.600 0.003 0.000 1.038 550 K CA 0.384 56.676 56.287 0.007 0.000 0.947 550 K CB -0.980 31.518 32.500 -0.003 0.000 0.744 550 K HN 0.291 nan 8.250 nan 0.000 0.442 551 L N -0.625 120.594 121.223 -0.005 0.000 2.131 551 L HA -0.051 4.286 4.340 -0.004 0.000 0.210 551 L C 2.065 178.931 176.870 -0.007 0.000 1.092 551 L CA 1.061 55.893 54.840 -0.013 0.000 0.759 551 L CB -0.857 41.185 42.059 -0.029 0.000 0.903 551 L HN -0.235 nan 8.230 nan 0.000 0.435 552 V N -0.442 119.474 119.914 0.003 0.000 2.719 552 V HA -0.142 3.976 4.120 -0.004 0.000 0.252 552 V C 2.737 178.843 176.094 0.019 0.000 1.065 552 V CA 1.730 64.037 62.300 0.012 0.000 1.086 552 V CB 0.103 31.941 31.823 0.024 0.000 0.700 552 V HN 0.603 nan 8.190 nan 0.000 0.467 553 S N -0.297 115.416 115.700 0.022 0.000 2.458 553 S HA 0.225 4.693 4.470 -0.004 0.000 0.223 553 S C 1.248 175.858 174.600 0.016 0.000 1.019 553 S CA 0.468 58.684 58.200 0.026 0.000 0.937 553 S CB -0.240 62.982 63.200 0.037 0.000 0.788 553 S HN 0.556 nan 8.310 nan 0.000 0.511 554 A N 0.341 123.166 122.820 0.009 0.000 2.524 554 A HA 0.483 4.801 4.320 -0.004 0.000 0.250 554 A C 1.456 179.043 177.584 0.004 0.000 1.078 554 A CA 0.440 52.479 52.037 0.004 0.000 0.761 554 A CB -0.985 18.015 19.000 -0.001 0.000 1.012 554 A HN 1.325 nan 8.150 nan 0.000 0.500 555 G N 1.441 110.243 108.800 0.004 0.000 2.199 555 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.254 555 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.254 555 G C 0.311 175.215 174.900 0.006 0.000 0.982 555 G CA 0.495 45.597 45.100 0.004 0.000 0.632 555 G HN 1.042 nan 8.290 nan 0.000 0.529 556 I N 0.247 120.823 120.570 0.009 0.000 3.426 556 I HA 0.254 4.422 4.170 -0.004 0.000 0.329 556 I C 0.527 176.653 176.117 0.015 0.000 1.553 556 I CA -0.947 60.361 61.300 0.013 0.000 1.019 556 I CB 0.410 38.420 38.000 0.016 0.000 1.376 556 I HN -0.004 nan 8.210 nan 0.000 0.525 557 R N 1.788 122.294 120.500 0.011 0.000 2.939 557 R HA -0.210 4.128 4.340 -0.004 0.000 0.255 557 R C -0.202 176.107 176.300 0.015 0.000 0.882 557 R CA 1.265 57.371 56.100 0.010 0.000 0.658 557 R CB -1.976 28.328 30.300 0.007 0.000 1.447 557 R HN 0.663 nan 8.270 nan 0.000 0.506 558 K N 0.000 120.411 120.400 0.019 0.000 2.780 558 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 558 K CA 0.000 nan 56.287 nan 0.000 0.838 558 K CB 0.000 nan 32.500 nan 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543