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 3i0r_1_A DATA FIRST_RESID 0 DATA SEQUENCE SPISPIETVP VKLKPGMDGP KVKQWPLTEE KIKALVEICT EMEKEGKISK DATA SEQUENCE IGPENPYNTP VFAIKKKDST KWRKLVDFRE LNKRTQDFWE VQLGIPHPAG DATA SEQUENCE LKKKKSVTVL DVGDAYFSVP LDEDFRKYTA FTIPSINNET PGIRYQYNVL DATA SEQUENCE PQGWKGSPAI FQSSMTKILE PFRKQNPDIV IYQYMDDLYV GSDLEIGQHR DATA SEQUENCE TKIEELRQHL LRWGLTTPDK KHQKEPPFLW MGYELHPDKW TVQPIVLPEK DATA SEQUENCE DSWTVNDIQK LVGKLNWASQ IYPGIKVRQL CKLLRGTKAL TEVIPLTEEA DATA SEQUENCE ELELAENREI LKEPVHGVYY DPSKDLIAEI QKQGQGQWTY QIYQEPFKNL DATA SEQUENCE KTGKYARMRG AHTNDVKQLT EAVQKITTES IVIWGKTPKF KLPIQKETWE DATA SEQUENCE TWWTEYWQAT WIPEWEFVNT PPLVKLWYQL EKEPIVGAET FYVDGAANRE DATA SEQUENCE TKLGKAGYVT NRGRQKVVTL TDTTNQKTEL QAIYLALQDS GLEVNIVTDS DATA SEQUENCE QYALGIIQAQ PDQSESELVN QIIEQLIKKE KVYLAWVPAH KGIGG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.643 174.600 0.072 0.000 1.055 0 S CA 0.000 58.238 58.200 0.063 0.000 1.107 0 S CB 0.000 63.244 63.200 0.074 0.000 0.593 1 P HA 0.657 nan 4.420 nan 0.000 0.296 1 P C -0.253 177.102 177.300 0.093 0.000 1.295 1 P CA -0.456 62.684 63.100 0.066 0.000 0.754 1 P CB 0.333 32.066 31.700 0.055 0.000 1.311 2 I N -1.962 118.663 120.570 0.091 0.000 2.891 2 I HA 0.116 4.288 4.170 0.002 0.000 0.327 2 I C -0.244 175.945 176.117 0.120 0.000 1.479 2 I CA -0.415 60.953 61.300 0.113 0.000 0.856 2 I CB -0.950 37.107 38.000 0.096 0.000 1.750 2 I HN 0.337 nan 8.210 nan 0.000 0.575 3 S N 4.244 120.027 115.700 0.138 0.000 3.697 3 S HA -0.085 4.386 4.470 0.002 0.000 0.569 3 S C -1.459 173.239 174.600 0.164 0.000 0.803 3 S CA -0.150 58.163 58.200 0.189 0.000 1.299 3 S CB 0.274 63.599 63.200 0.207 0.000 1.561 3 S HN 0.411 nan 8.310 nan 0.000 0.611 4 P HA 0.092 nan 4.420 nan 0.000 0.258 4 P C 0.864 178.277 177.300 0.187 0.000 1.319 4 P CA 0.028 63.175 63.100 0.078 0.000 0.785 4 P CB -0.439 31.214 31.700 -0.080 0.000 1.252 5 I N -2.308 118.446 120.570 0.306 0.000 3.156 5 I HA 0.275 4.446 4.170 0.002 0.000 0.306 5 I C 0.523 176.753 176.117 0.189 0.000 1.048 5 I CA -0.401 61.113 61.300 0.358 0.000 1.207 5 I CB 0.814 38.976 38.000 0.270 0.000 1.456 5 I HN -0.221 nan 8.210 nan 0.000 0.616 6 E N 1.466 121.755 120.200 0.149 0.000 2.683 6 E HA 0.121 4.472 4.350 0.002 0.000 0.266 6 E C -0.493 176.156 176.600 0.083 0.000 1.434 6 E CA 0.319 56.778 56.400 0.099 0.000 1.137 6 E CB 0.317 30.061 29.700 0.074 0.000 0.992 6 E HN 0.673 nan 8.360 nan 0.000 0.607 7 T N -0.216 114.381 114.554 0.072 0.000 2.909 7 T HA 0.334 4.686 4.350 0.002 0.000 0.299 7 T C -1.128 173.612 174.700 0.067 0.000 1.073 7 T CA -0.582 61.562 62.100 0.073 0.000 0.999 7 T CB 1.295 70.212 68.868 0.082 0.000 1.098 7 T HN 0.080 nan 8.240 nan 0.000 0.477 8 V N 6.702 126.657 119.914 0.068 0.000 2.348 8 V HA 0.356 4.478 4.120 0.002 0.000 0.270 8 V C -1.939 174.211 176.094 0.094 0.000 1.037 8 V CA -1.802 60.541 62.300 0.071 0.000 0.872 8 V CB 1.122 32.980 31.823 0.058 0.000 1.002 8 V HN 0.681 nan 8.190 nan 0.000 0.464 9 P HA 0.134 nan 4.420 nan 0.000 0.264 9 P C -0.214 177.157 177.300 0.118 0.000 1.229 9 P CA 0.394 63.559 63.100 0.108 0.000 0.780 9 P CB 0.974 32.728 31.700 0.091 0.000 0.808 10 V N 4.762 124.746 119.914 0.117 0.000 3.513 10 V HA 0.527 4.648 4.120 0.002 0.000 0.297 10 V C 0.622 176.792 176.094 0.126 0.000 1.058 10 V CA -0.397 61.946 62.300 0.071 0.000 1.003 10 V CB 0.872 32.584 31.823 -0.185 0.000 1.236 10 V HN 0.525 nan 8.190 nan 0.000 0.436 11 K N 0.520 120.982 120.400 0.103 0.000 2.622 11 K HA 0.423 4.744 4.320 0.002 0.000 0.273 11 K C -1.779 174.911 176.600 0.150 0.000 0.957 11 K CA -0.788 55.610 56.287 0.185 0.000 0.861 11 K CB 1.822 34.372 32.500 0.085 0.000 1.405 11 K HN 0.352 nan 8.250 nan 0.000 0.406 12 L N 1.697 122.994 121.223 0.123 0.000 2.466 12 L HA 0.340 4.681 4.340 0.002 0.000 0.257 12 L C 0.462 177.329 176.870 -0.006 0.000 1.189 12 L CA -0.608 54.252 54.840 0.032 0.000 0.813 12 L CB 0.184 42.158 42.059 -0.141 0.000 1.118 12 L HN 0.343 nan 8.230 nan 0.000 0.471 13 K N 1.665 122.056 120.400 -0.015 0.000 2.401 13 K HA 0.138 4.459 4.320 0.002 0.000 0.278 13 K C -2.219 174.376 176.600 -0.010 0.000 1.018 13 K CA -1.486 54.789 56.287 -0.021 0.000 0.981 13 K CB -0.097 32.394 32.500 -0.017 0.000 0.933 13 K HN 0.280 nan 8.250 nan 0.000 0.477 14 P HA -0.173 nan 4.420 nan 0.000 0.263 14 P C 0.637 177.942 177.300 0.009 0.000 1.162 14 P CA 0.995 64.097 63.100 0.003 0.000 0.758 14 P CB 0.221 31.921 31.700 -0.000 0.000 0.773 15 G N 1.828 110.638 108.800 0.017 0.000 2.200 15 G HA2 -0.288 3.674 3.960 0.002 0.000 0.267 15 G HA3 -0.288 3.674 3.960 0.002 0.000 0.267 15 G C 0.143 175.058 174.900 0.025 0.000 0.993 15 G CA 0.303 45.416 45.100 0.022 0.000 0.701 15 G HN 0.490 nan 8.290 nan 0.000 0.524 16 M N -0.452 119.160 119.600 0.020 0.000 2.644 16 M HA 0.533 5.014 4.480 0.002 0.000 0.316 16 M C -0.571 175.742 176.300 0.021 0.000 1.200 16 M CA -0.811 54.501 55.300 0.021 0.000 0.944 16 M CB 1.796 34.402 32.600 0.010 0.000 1.691 16 M HN 0.097 nan 8.290 nan 0.000 0.471 17 D N 0.157 120.585 120.400 0.046 0.000 2.374 17 D HA 0.561 5.202 4.640 0.002 0.000 0.239 17 D C 0.147 176.475 176.300 0.048 0.000 0.991 17 D CA -0.021 54.032 54.000 0.088 0.000 0.960 17 D CB 1.772 42.678 40.800 0.176 0.000 1.284 17 D HN 0.695 nan 8.370 nan 0.000 0.512 18 G N 0.846 109.650 108.800 0.007 0.000 2.777 18 G HA2 0.161 4.122 3.960 0.002 0.000 0.286 18 G HA3 0.161 4.122 3.960 0.002 0.000 0.286 18 G C -2.237 172.723 174.900 0.101 0.000 1.283 18 G CA -0.464 44.501 45.100 -0.226 0.000 1.060 18 G HN 0.463 nan 8.290 nan 0.000 0.641 19 P HA 0.431 nan 4.420 nan 0.000 0.283 19 P C -0.848 176.659 177.300 0.345 0.000 1.271 19 P CA -0.630 62.597 63.100 0.212 0.000 0.841 19 P CB 1.668 33.474 31.700 0.177 0.000 1.122 20 K N 0.060 120.603 120.400 0.238 0.000 3.365 20 K HA 0.246 4.568 4.320 0.002 0.000 0.187 20 K C -0.662 176.020 176.600 0.137 0.000 1.062 20 K CA -0.283 56.121 56.287 0.194 0.000 0.882 20 K CB 0.947 33.534 32.500 0.145 0.000 0.750 20 K HN 0.194 nan 8.250 nan 0.000 0.479 21 V N 1.740 121.739 119.914 0.142 0.000 2.607 21 V HA 0.301 4.422 4.120 0.002 0.000 0.289 21 V C -0.252 175.915 176.094 0.123 0.000 1.053 21 V CA -0.397 61.976 62.300 0.122 0.000 0.996 21 V CB 0.757 32.650 31.823 0.116 0.000 0.995 21 V HN 0.411 nan 8.190 nan 0.000 0.476 22 K N 4.479 124.951 120.400 0.120 0.000 2.295 22 K HA 0.362 4.683 4.320 0.002 0.000 0.270 22 K C -0.294 176.400 176.600 0.157 0.000 1.011 22 K CA -0.406 55.953 56.287 0.121 0.000 0.953 22 K CB 0.776 33.345 32.500 0.116 0.000 0.956 22 K HN 0.668 nan 8.250 nan 0.000 0.477 23 Q N 3.730 123.614 119.800 0.142 0.000 2.307 23 Q HA 0.047 4.388 4.340 0.002 0.000 0.259 23 Q C -1.255 174.872 176.000 0.211 0.000 0.998 23 Q CA -0.412 55.496 55.803 0.175 0.000 0.923 23 Q CB 0.549 29.365 28.738 0.131 0.000 1.196 23 Q HN 0.729 nan 8.270 nan 0.000 0.416 24 W N 6.362 127.710 121.300 0.080 0.000 2.137 24 W HA 0.221 4.883 4.660 0.002 0.000 0.344 24 W C -2.215 174.350 176.519 0.076 0.000 1.286 24 W CA -1.702 55.690 57.345 0.079 0.000 1.240 24 W CB 0.574 30.093 29.460 0.098 0.000 1.141 24 W HN 0.561 nan 8.180 nan 0.000 0.579 25 P HA 0.008 nan 4.420 nan 0.000 0.266 25 P C -0.684 176.591 177.300 -0.042 0.000 1.195 25 P CA 0.054 62.955 63.100 -0.332 0.000 0.768 25 P CB 0.515 31.882 31.700 -0.556 0.000 0.838 26 L N 2.146 123.370 121.223 0.001 0.000 2.319 26 L HA 0.469 4.811 4.340 0.002 0.000 0.267 26 L C 0.815 177.680 176.870 -0.008 0.000 1.011 26 L CA -0.481 54.382 54.840 0.039 0.000 0.818 26 L CB 1.284 43.334 42.059 -0.015 0.000 1.316 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 T N -2.063 112.487 114.554 -0.006 0.000 2.802 27 T HA 0.137 4.488 4.350 0.002 0.000 0.305 27 T C 0.957 175.618 174.700 -0.066 0.000 1.053 27 T CA -0.236 61.854 62.100 -0.017 0.000 1.058 27 T CB 0.522 69.396 68.868 0.010 0.000 0.988 27 T HN 0.616 nan 8.240 nan 0.000 0.539 28 E N 0.569 120.736 120.200 -0.054 0.000 2.106 28 E HA -0.158 4.193 4.350 0.002 0.000 0.192 28 E C 2.216 178.744 176.600 -0.120 0.000 0.984 28 E CA 1.502 57.858 56.400 -0.074 0.000 0.806 28 E CB -0.007 29.665 29.700 -0.047 0.000 0.750 28 E HN 0.948 nan 8.360 nan 0.000 0.458 29 E N 1.231 121.360 120.200 -0.118 0.000 2.107 29 E HA -0.156 4.196 4.350 0.002 0.000 0.191 29 E C 1.811 178.129 176.600 -0.471 0.000 0.982 29 E CA 0.808 57.097 56.400 -0.186 0.000 0.809 29 E CB -0.106 29.579 29.700 -0.025 0.000 0.756 29 E HN 0.033 nan 8.360 nan 0.000 0.459 30 K N 0.913 121.045 120.400 -0.446 0.000 2.002 30 K HA -0.072 4.250 4.320 0.002 0.000 0.209 30 K C 2.244 178.579 176.600 -0.441 0.000 1.048 30 K CA 1.732 57.658 56.287 -0.601 0.000 0.930 30 K CB -0.243 32.014 32.500 -0.404 0.000 0.714 30 K HN 0.173 nan 8.250 nan 0.000 0.438 31 I N 1.321 121.729 120.570 -0.269 0.000 2.315 31 I HA -0.323 3.848 4.170 0.002 0.000 0.251 31 I C 2.516 178.518 176.117 -0.192 0.000 1.125 31 I CA 1.320 62.512 61.300 -0.180 0.000 1.392 31 I CB -0.329 37.600 38.000 -0.119 0.000 1.065 31 I HN 0.232 nan 8.210 nan 0.000 0.424 32 K N 1.381 121.632 120.400 -0.247 0.000 2.116 32 K HA -0.061 4.260 4.320 0.002 0.000 0.203 32 K C 2.284 178.727 176.600 -0.261 0.000 1.052 32 K CA 1.091 57.252 56.287 -0.211 0.000 0.952 32 K CB -0.011 32.377 32.500 -0.187 0.000 0.729 32 K HN 0.227 nan 8.250 nan 0.000 0.446 33 A N 1.556 124.093 122.820 -0.471 0.000 1.902 33 A HA -0.119 4.202 4.320 0.002 0.000 0.217 33 A C 2.100 179.536 177.584 -0.246 0.000 1.181 33 A CA 1.213 52.948 52.037 -0.503 0.000 0.623 33 A CB -0.648 17.710 19.000 -1.069 0.000 0.818 33 A HN 0.302 nan 8.150 nan 0.000 0.443 34 L N -0.449 120.642 121.223 -0.220 0.000 1.989 34 L HA -0.191 4.150 4.340 0.002 0.000 0.211 34 L C 2.576 179.434 176.870 -0.020 0.000 1.071 34 L CA 1.452 56.246 54.840 -0.076 0.000 0.749 34 L CB -0.755 41.283 42.059 -0.035 0.000 0.890 34 L HN 0.261 nan 8.230 nan 0.000 0.431 35 V N -0.095 119.798 119.914 -0.035 0.000 2.324 35 V HA -0.333 3.788 4.120 0.002 0.000 0.250 35 V C 2.366 178.456 176.094 -0.007 0.000 1.060 35 V CA 2.005 64.306 62.300 0.002 0.000 1.042 35 V CB -0.582 31.227 31.823 -0.024 0.000 0.650 35 V HN 0.467 nan 8.190 nan 0.000 0.450 36 E N -0.149 120.026 120.200 -0.042 0.000 2.015 36 E HA -0.157 4.194 4.350 0.002 0.000 0.191 36 E C 2.244 178.835 176.600 -0.014 0.000 0.991 36 E CA 1.570 57.953 56.400 -0.028 0.000 0.802 36 E CB -0.194 29.482 29.700 -0.039 0.000 0.759 36 E HN 0.525 nan 8.360 nan 0.000 0.447 37 I N 0.945 121.506 120.570 -0.015 0.000 2.151 37 I HA -0.373 3.799 4.170 0.002 0.000 0.243 37 I C 2.550 178.643 176.117 -0.039 0.000 1.080 37 I CA 0.935 62.232 61.300 -0.004 0.000 1.339 37 I CB -0.678 37.331 38.000 0.015 0.000 1.039 37 I HN 0.316 nan 8.210 nan 0.000 0.409 38 C N 0.969 120.240 119.300 -0.048 0.000 2.436 38 C HA -0.172 4.290 4.460 0.002 0.000 0.277 38 C C 3.180 178.069 174.990 -0.167 0.000 1.241 38 C CA 1.835 60.756 59.018 -0.160 0.000 1.721 38 C CB -1.335 26.322 27.740 -0.138 0.000 2.043 38 C HN 0.636 nan 8.230 nan 0.000 0.472 39 T N 0.245 114.773 114.554 -0.043 0.000 2.778 39 T HA -0.252 4.100 4.350 0.002 0.000 0.269 39 T C 1.409 176.085 174.700 -0.040 0.000 1.050 39 T CA 1.998 64.091 62.100 -0.013 0.000 1.137 39 T CB -0.403 68.478 68.868 0.021 0.000 0.860 39 T HN 0.650 nan 8.240 nan 0.000 0.468 40 E N 1.643 121.818 120.200 -0.042 0.000 2.007 40 E HA -0.090 4.262 4.350 0.002 0.000 0.194 40 E C 2.274 178.838 176.600 -0.061 0.000 0.999 40 E CA 1.336 57.716 56.400 -0.034 0.000 0.811 40 E CB -0.733 28.958 29.700 -0.014 0.000 0.762 40 E HN 0.504 nan 8.360 nan 0.000 0.450 41 M N 0.428 119.969 119.600 -0.099 0.000 2.103 41 M HA -0.245 4.236 4.480 0.002 0.000 0.255 41 M C 2.441 178.640 176.300 -0.169 0.000 1.074 41 M CA 2.313 57.520 55.300 -0.156 0.000 1.090 41 M CB -0.321 32.132 32.600 -0.244 0.000 1.325 41 M HN 0.287 nan 8.290 nan 0.000 0.403 42 E N -0.078 120.006 120.200 -0.193 0.000 2.106 42 E HA -0.217 4.134 4.350 0.002 0.000 0.192 42 E C 1.779 178.336 176.600 -0.073 0.000 0.984 42 E CA 0.964 57.269 56.400 -0.159 0.000 0.806 42 E CB 0.135 29.754 29.700 -0.134 0.000 0.750 42 E HN 0.258 nan 8.360 nan 0.000 0.458 43 K N 0.773 121.141 120.400 -0.053 0.000 2.160 43 K HA -0.161 4.160 4.320 0.002 0.000 0.206 43 K C 1.463 178.048 176.600 -0.026 0.000 1.047 43 K CA 1.167 57.438 56.287 -0.027 0.000 0.930 43 K CB -0.181 32.309 32.500 -0.018 0.000 0.720 43 K HN 0.224 nan 8.250 nan 0.000 0.450 44 E N -0.944 119.232 120.200 -0.040 0.000 2.444 44 E HA 0.122 4.473 4.350 0.002 0.000 0.191 44 E C 0.785 177.366 176.600 -0.032 0.000 1.041 44 E CA 0.315 56.699 56.400 -0.027 0.000 0.883 44 E CB 0.256 29.944 29.700 -0.020 0.000 1.024 44 E HN 0.397 nan 8.360 nan 0.000 0.470 45 G N 1.587 110.360 108.800 -0.045 0.000 2.205 45 G HA2 -0.459 3.502 3.960 0.002 0.000 0.269 45 G HA3 -0.459 3.502 3.960 0.002 0.000 0.269 45 G C 1.064 175.930 174.900 -0.057 0.000 0.977 45 G CA 1.154 46.232 45.100 -0.037 0.000 0.652 45 G HN 0.335 nan 8.290 nan 0.000 0.539 46 K N -0.180 120.162 120.400 -0.097 0.000 2.113 46 K HA 0.057 4.378 4.320 0.002 0.000 0.208 46 K C 1.558 178.031 176.600 -0.212 0.000 1.047 46 K CA 1.632 57.830 56.287 -0.149 0.000 0.928 46 K CB -0.149 32.193 32.500 -0.263 0.000 0.716 46 K HN 0.853 nan 8.250 nan 0.000 0.446 47 I N -4.611 115.798 120.570 -0.268 0.000 3.343 47 I HA 0.439 4.610 4.170 0.002 0.000 0.315 47 I C -0.909 175.101 176.117 -0.178 0.000 1.153 47 I CA -1.093 60.011 61.300 -0.326 0.000 0.952 47 I CB 2.566 40.218 38.000 -0.580 0.000 1.287 47 I HN -0.339 nan 8.210 nan 0.000 0.472 48 S N 0.155 115.818 115.700 -0.062 0.000 2.550 48 S HA 0.421 4.893 4.470 0.002 0.000 0.270 48 S C -1.133 173.641 174.600 0.291 0.000 1.145 48 S CA -0.985 57.276 58.200 0.103 0.000 0.852 48 S CB 1.979 65.199 63.200 0.034 0.000 1.119 48 S HN 0.503 nan 8.310 nan 0.000 0.465 49 K N 1.540 122.035 120.400 0.158 0.000 2.237 49 K HA 0.572 4.893 4.320 0.002 0.000 0.270 49 K C -0.199 176.337 176.600 -0.107 0.000 1.015 49 K CA -0.088 56.130 56.287 -0.114 0.000 0.949 49 K CB 0.350 32.757 32.500 -0.155 0.000 0.976 49 K HN 0.607 nan 8.250 nan 0.000 0.472 50 I N -2.316 118.147 120.570 -0.179 0.000 3.354 50 I HA 0.577 4.748 4.170 0.002 0.000 0.316 50 I C 0.144 176.177 176.117 -0.140 0.000 1.182 50 I CA -1.204 60.023 61.300 -0.122 0.000 0.942 50 I CB 1.646 39.591 38.000 -0.091 0.000 1.299 50 I HN 0.541 nan 8.210 nan 0.000 0.473 51 G N 0.160 108.898 108.800 -0.104 0.000 2.525 51 G HA2 0.622 4.583 3.960 0.002 0.000 0.287 51 G HA3 0.622 4.583 3.960 0.002 0.000 0.287 51 G C -2.293 172.549 174.900 -0.097 0.000 1.350 51 G CA -1.165 43.875 45.100 -0.100 0.000 1.039 51 G HN 0.593 nan 8.290 nan 0.000 0.513 52 P HA 0.133 nan 4.420 nan 0.000 0.274 52 P C 1.123 178.378 177.300 -0.076 0.000 1.352 52 P CA 0.065 63.117 63.100 -0.079 0.000 0.947 52 P CB 0.820 32.475 31.700 -0.074 0.000 1.437 53 E N 0.524 120.680 120.200 -0.073 0.000 2.047 53 E HA -0.137 4.214 4.350 0.002 0.000 0.191 53 E C 0.744 177.291 176.600 -0.088 0.000 0.987 53 E CA 0.856 57.213 56.400 -0.073 0.000 0.799 53 E CB -1.689 27.975 29.700 -0.061 0.000 0.752 53 E HN 0.108 nan 8.360 nan 0.000 0.449 54 N N 3.442 122.093 118.700 -0.080 0.000 2.411 54 N HA -0.042 4.699 4.740 0.002 0.000 0.265 54 N C -1.770 173.670 175.510 -0.118 0.000 1.266 54 N CA -1.011 51.989 53.050 -0.082 0.000 0.889 54 N CB 0.992 39.452 38.487 -0.044 0.000 1.069 54 N HN -0.009 nan 8.380 nan 0.000 0.476 55 P HA 0.109 nan 4.420 nan 0.000 0.261 55 P C -0.915 176.160 177.300 -0.376 0.000 1.352 55 P CA 0.071 62.970 63.100 -0.336 0.000 0.891 55 P CB -0.102 31.312 31.700 -0.476 0.000 1.383 56 Y N 0.580 120.878 120.300 -0.003 0.000 2.387 56 Y HA 0.533 5.084 4.550 0.002 0.000 0.336 56 Y C 0.792 176.726 175.900 0.056 0.000 1.067 56 Y CA -0.801 57.322 58.100 0.037 0.000 1.114 56 Y CB 1.401 39.883 38.460 0.036 0.000 1.208 56 Y HN -0.122 nan 8.280 nan 0.000 0.458 57 N N 0.731 119.604 118.700 0.289 0.000 2.406 57 N HA 0.339 5.080 4.740 0.002 0.000 0.283 57 N C -1.841 173.798 175.510 0.215 0.000 1.074 57 N CA -0.258 52.922 53.050 0.217 0.000 0.916 57 N CB 1.862 40.436 38.487 0.145 0.000 1.639 57 N HN 0.616 nan 8.380 nan 0.000 0.485 58 T N 2.956 117.641 114.554 0.219 0.000 2.885 58 T HA 0.551 4.902 4.350 0.002 0.000 0.285 58 T C -2.602 172.185 174.700 0.146 0.000 1.019 58 T CA -1.103 61.092 62.100 0.157 0.000 1.010 58 T CB 2.117 71.056 68.868 0.118 0.000 1.022 58 T HN 0.390 nan 8.240 nan 0.000 0.466 59 P HA 0.415 nan 4.420 nan 0.000 0.274 59 P C -1.104 176.238 177.300 0.069 0.000 1.237 59 P CA -0.406 62.767 63.100 0.121 0.000 0.793 59 P CB 0.740 32.511 31.700 0.119 0.000 0.977 60 V N 1.959 121.959 119.914 0.143 0.000 2.769 60 V HA 0.540 4.661 4.120 0.002 0.000 0.312 60 V C -0.299 175.931 176.094 0.226 0.000 1.061 60 V CA -0.434 61.927 62.300 0.102 0.000 0.931 60 V CB 1.697 33.599 31.823 0.132 0.000 1.010 60 V HN 0.521 nan 8.190 nan 0.000 0.433 61 F N 1.282 121.241 119.950 0.016 0.000 2.691 61 F HA 0.920 5.449 4.527 0.002 0.000 0.334 61 F C -0.348 175.494 175.800 0.068 0.000 1.107 61 F CA -0.521 57.512 58.000 0.054 0.000 0.991 61 F CB 2.153 41.183 39.000 0.051 0.000 1.400 61 F HN 0.649 nan 8.300 nan 0.000 0.503 62 A N 2.738 125.365 122.820 -0.321 0.000 2.480 62 A HA 0.684 5.006 4.320 0.002 0.000 0.289 62 A C -1.810 175.890 177.584 0.194 0.000 1.044 62 A CA -0.364 51.656 52.037 -0.029 0.000 0.761 62 A CB 0.579 19.470 19.000 -0.181 0.000 1.289 62 A HN 0.727 nan 8.150 nan 0.000 0.401 63 I N -0.433 120.376 120.570 0.398 0.000 3.108 63 I HA 0.705 4.876 4.170 0.002 0.000 0.312 63 I C 0.862 177.031 176.117 0.087 0.000 1.095 63 I CA -0.967 60.541 61.300 0.347 0.000 1.000 63 I CB 0.781 38.938 38.000 0.262 0.000 1.229 63 I HN 0.302 nan 8.210 nan 0.000 0.454 64 K N 1.103 121.287 120.400 -0.360 0.000 1.965 64 K HA 0.026 4.347 4.320 0.002 0.000 0.214 64 K C 0.080 176.500 176.600 -0.300 0.000 1.046 64 K CA 1.521 57.401 56.287 -0.679 0.000 0.944 64 K CB -0.465 31.661 32.500 -0.624 0.000 0.726 64 K HN 0.744 nan 8.250 nan 0.000 0.441 65 K N 0.037 120.334 120.400 -0.172 0.000 4.030 65 K HA -0.065 4.256 4.320 0.002 0.000 0.987 65 K C -1.496 175.046 176.600 -0.098 0.000 0.877 65 K CA 0.150 56.375 56.287 -0.103 0.000 0.870 65 K CB -0.439 31.999 32.500 -0.103 0.000 2.953 65 K HN -0.011 nan 8.250 nan 0.000 0.228 66 K N 3.586 123.949 120.400 -0.061 0.000 2.323 66 K HA -0.142 4.179 4.320 0.002 0.000 0.262 66 K C 0.555 177.120 176.600 -0.059 0.000 1.238 66 K CA 1.978 58.234 56.287 -0.053 0.000 1.249 66 K CB -0.370 32.107 32.500 -0.037 0.000 0.805 66 K HN 0.857 nan 8.250 nan 0.000 0.489 67 D N 0.495 120.856 120.400 -0.065 0.000 3.164 67 D HA -0.215 4.426 4.640 0.002 0.000 0.194 67 D C 0.233 176.488 176.300 -0.076 0.000 1.437 67 D CA 2.099 56.062 54.000 -0.061 0.000 2.125 67 D CB -0.964 39.809 40.800 -0.044 0.000 1.321 67 D HN 0.466 nan 8.370 nan 0.000 0.465 68 S N -1.578 114.073 115.700 -0.081 0.000 2.611 68 S HA 0.341 4.813 4.470 0.002 0.000 0.252 68 S C 0.748 175.272 174.600 -0.127 0.000 1.369 68 S CA 1.092 59.240 58.200 -0.087 0.000 0.975 68 S CB 0.855 64.010 63.200 -0.075 0.000 0.937 68 S HN 0.420 nan 8.310 nan 0.000 0.584 69 T N 0.808 115.293 114.554 -0.115 0.000 3.266 69 T HA 0.302 4.654 4.350 0.002 0.000 0.278 69 T C -0.118 174.487 174.700 -0.158 0.000 1.010 69 T CA -0.529 61.488 62.100 -0.138 0.000 0.909 69 T CB -0.517 68.308 68.868 -0.071 0.000 1.122 69 T HN 0.660 nan 8.240 nan 0.000 0.536 70 K N -0.840 119.447 120.400 -0.190 0.000 2.380 70 K HA 0.725 5.047 4.320 0.002 0.000 0.243 70 K C -1.305 175.132 176.600 -0.273 0.000 1.071 70 K CA -1.099 55.114 56.287 -0.123 0.000 0.942 70 K CB 1.329 33.814 32.500 -0.024 0.000 1.324 70 K HN 0.117 nan 8.250 nan 0.000 0.517 71 W N 0.696 122.001 121.300 0.008 0.000 2.830 71 W HA 0.382 5.043 4.660 0.002 0.000 0.335 71 W C -1.016 175.512 176.519 0.015 0.000 1.043 71 W CA -0.632 56.717 57.345 0.006 0.000 1.239 71 W CB 2.023 31.481 29.460 -0.002 0.000 1.378 71 W HN 0.610 nan 8.180 nan 0.000 0.456 72 R N 1.872 122.565 120.500 0.321 0.000 2.514 72 R HA 0.646 4.988 4.340 0.002 0.000 0.301 72 R C -0.720 175.711 176.300 0.218 0.000 0.962 72 R CA -1.218 55.012 56.100 0.217 0.000 0.882 72 R CB 1.846 32.230 30.300 0.139 0.000 1.143 72 R HN 0.288 nan 8.270 nan 0.000 0.452 73 K N 3.747 124.241 120.400 0.157 0.000 2.312 73 K HA 0.225 4.547 4.320 0.002 0.000 0.287 73 K C -1.077 175.592 176.600 0.114 0.000 1.062 73 K CA -0.341 56.013 56.287 0.110 0.000 0.934 73 K CB 0.670 33.209 32.500 0.066 0.000 1.027 73 K HN 0.626 nan 8.250 nan 0.000 0.478 74 L N 4.783 126.084 121.223 0.130 0.000 2.295 74 L HA 0.420 4.761 4.340 0.002 0.000 0.285 74 L C -0.866 176.013 176.870 0.015 0.000 1.035 74 L CA -1.057 53.852 54.840 0.116 0.000 0.806 74 L CB 1.891 44.066 42.059 0.193 0.000 1.214 74 L HN 0.452 nan 8.230 nan 0.000 0.426 75 V N 1.533 121.397 119.914 -0.084 0.000 2.513 75 V HA 0.249 4.370 4.120 0.002 0.000 0.299 75 V C -0.663 175.237 176.094 -0.324 0.000 1.035 75 V CA -0.553 61.543 62.300 -0.338 0.000 0.889 75 V CB 1.913 33.333 31.823 -0.671 0.000 0.988 75 V HN 0.610 nan 8.190 nan 0.000 0.440 76 D N 2.796 123.016 120.400 -0.299 0.000 2.505 76 D HA 0.349 4.990 4.640 0.002 0.000 0.242 76 D C 0.468 176.705 176.300 -0.105 0.000 1.136 76 D CA -0.311 53.608 54.000 -0.135 0.000 0.954 76 D CB 0.245 41.012 40.800 -0.055 0.000 1.002 76 D HN 0.360 nan 8.370 nan 0.000 0.512 77 F N 1.597 121.604 119.950 0.095 0.000 2.771 77 F HA 0.065 4.594 4.527 0.002 0.000 0.299 77 F C 2.156 178.037 175.800 0.134 0.000 1.177 77 F CA 0.175 58.257 58.000 0.135 0.000 1.450 77 F CB -0.130 38.985 39.000 0.192 0.000 1.114 77 F HN 0.250 nan 8.300 nan 0.000 0.587 78 R N 0.296 120.930 120.500 0.224 0.000 2.227 78 R HA -0.329 4.012 4.340 0.002 0.000 0.246 78 R C 2.026 178.429 176.300 0.171 0.000 1.119 78 R CA 2.370 58.565 56.100 0.159 0.000 0.930 78 R CB -0.870 29.483 30.300 0.089 0.000 0.912 78 R HN 0.215 nan 8.270 nan 0.000 0.435 79 E N 0.743 121.040 120.200 0.162 0.000 2.077 79 E HA -0.154 4.198 4.350 0.002 0.000 0.193 79 E C 1.884 178.590 176.600 0.177 0.000 0.989 79 E CA 1.026 57.513 56.400 0.146 0.000 0.800 79 E CB -0.140 29.639 29.700 0.131 0.000 0.746 79 E HN 0.276 nan 8.360 nan 0.000 0.452 80 L N 0.301 121.675 121.223 0.252 0.000 2.131 80 L HA -0.015 4.327 4.340 0.002 0.000 0.206 80 L C 1.611 178.678 176.870 0.329 0.000 1.087 80 L CA 1.429 56.430 54.840 0.268 0.000 0.767 80 L CB -0.497 41.761 42.059 0.331 0.000 0.917 80 L HN 0.037 nan 8.230 nan 0.000 0.441 81 N N 0.786 119.703 118.700 0.361 0.000 2.137 81 N HA -0.264 4.477 4.740 0.002 0.000 0.190 81 N C 1.631 177.240 175.510 0.166 0.000 1.017 81 N CA 1.611 54.828 53.050 0.278 0.000 0.859 81 N CB -0.326 38.289 38.487 0.214 0.000 1.002 81 N HN 0.472 nan 8.380 nan 0.000 0.428 82 K N 0.705 121.191 120.400 0.143 0.000 2.487 82 K HA 0.084 4.405 4.320 0.002 0.000 0.192 82 K C 0.591 177.238 176.600 0.078 0.000 1.027 82 K CA 0.341 56.682 56.287 0.089 0.000 1.054 82 K CB 0.265 32.811 32.500 0.077 0.000 0.824 82 K HN 0.098 nan 8.250 nan 0.000 0.510 83 R N -0.337 120.226 120.500 0.104 0.000 2.509 83 R HA 0.132 4.473 4.340 0.002 0.000 0.297 83 R C -0.376 175.973 176.300 0.083 0.000 0.951 83 R CA -0.130 56.011 56.100 0.068 0.000 1.103 83 R CB 1.261 31.587 30.300 0.042 0.000 1.283 83 R HN -0.042 nan 8.270 nan 0.000 0.534 84 T N 2.356 116.998 114.554 0.147 0.000 2.882 84 T HA 0.088 4.439 4.350 0.002 0.000 0.287 84 T C -0.010 174.673 174.700 -0.029 0.000 0.992 84 T CA -0.578 61.630 62.100 0.181 0.000 1.076 84 T CB 1.446 70.538 68.868 0.374 0.000 0.961 84 T HN 0.213 nan 8.240 nan 0.000 0.490 85 Q N 2.514 122.227 119.800 -0.144 0.000 2.369 85 Q HA 0.034 4.375 4.340 0.002 0.000 0.295 85 Q C -0.669 174.989 176.000 -0.570 0.000 1.075 85 Q CA -0.125 55.484 55.803 -0.325 0.000 0.941 85 Q CB 0.393 28.896 28.738 -0.391 0.000 1.260 85 Q HN 0.445 nan 8.270 nan 0.000 0.417 86 D N 1.485 121.645 120.400 -0.399 0.000 2.382 86 D HA 0.170 4.812 4.640 0.002 0.000 0.240 86 D C -0.549 175.426 176.300 -0.543 0.000 1.146 86 D CA 0.361 54.160 54.000 -0.334 0.000 0.897 86 D CB 0.412 41.132 40.800 -0.133 0.000 1.197 86 D HN 0.374 nan 8.370 nan 0.000 0.432 87 F N -0.256 119.657 119.950 -0.061 0.000 2.656 87 F HA 0.339 4.867 4.527 0.002 0.000 0.394 87 F C 0.338 176.205 175.800 0.111 0.000 1.168 87 F CA -1.071 56.919 58.000 -0.017 0.000 1.135 87 F CB 0.645 39.578 39.000 -0.111 0.000 1.480 87 F HN 0.288 nan 8.300 nan 0.000 0.500 88 W N 2.605 123.995 121.300 0.150 0.000 2.358 88 W HA 0.215 4.876 4.660 0.002 0.000 0.307 88 W C -0.377 176.169 176.519 0.045 0.000 1.203 88 W CA -0.898 56.483 57.345 0.059 0.000 1.279 88 W CB 0.624 30.109 29.460 0.041 0.000 1.264 88 W HN 0.393 nan 8.180 nan 0.000 0.474 89 E N 2.973 122.785 120.200 -0.647 0.000 2.892 89 E HA -0.163 4.188 4.350 0.002 0.000 0.273 89 E C 0.916 177.096 176.600 -0.699 0.000 0.921 89 E CA 0.378 56.361 56.400 -0.695 0.000 0.968 89 E CB 0.888 30.127 29.700 -0.769 0.000 0.941 89 E HN 0.403 nan 8.360 nan 0.000 0.492 90 V N 2.448 122.151 119.914 -0.352 0.000 2.277 90 V HA -0.193 3.929 4.120 0.002 0.000 0.203 90 V C 0.976 176.968 176.094 -0.168 0.000 0.984 90 V CA 1.188 63.360 62.300 -0.214 0.000 1.076 90 V CB -0.291 31.462 31.823 -0.118 0.000 0.681 90 V HN 0.558 nan 8.190 nan 0.000 0.468 91 Q N 0.233 119.994 119.800 -0.066 0.000 2.340 91 Q HA 0.342 4.684 4.340 0.002 0.000 0.259 91 Q C -0.591 175.400 176.000 -0.015 0.000 0.964 91 Q CA -0.042 55.768 55.803 0.011 0.000 0.900 91 Q CB 1.085 29.906 28.738 0.139 0.000 1.228 91 Q HN 0.356 nan 8.270 nan 0.000 0.449 92 L N 3.204 124.400 121.223 -0.046 0.000 2.783 92 L HA 0.602 4.944 4.340 0.002 0.000 0.236 92 L C 0.129 177.001 176.870 0.002 0.000 1.225 92 L CA 0.404 55.206 54.840 -0.064 0.000 1.026 92 L CB 0.268 42.242 42.059 -0.141 0.000 1.314 92 L HN 0.706 nan 8.230 nan 0.000 0.489 93 G N -0.418 108.408 108.800 0.043 0.000 2.523 93 G HA2 0.542 4.503 3.960 0.002 0.000 0.291 93 G HA3 0.542 4.503 3.960 0.002 0.000 0.291 93 G C -1.945 173.012 174.900 0.095 0.000 1.450 93 G CA -0.403 44.727 45.100 0.051 0.000 0.790 93 G HN 0.002 nan 8.290 nan 0.000 0.496 94 I N -2.057 118.565 120.570 0.086 0.000 2.686 94 I HA 0.714 4.885 4.170 0.002 0.000 0.295 94 I C -2.686 173.465 176.117 0.057 0.000 1.114 94 I CA -2.887 58.495 61.300 0.137 0.000 1.038 94 I CB 1.015 39.116 38.000 0.169 0.000 1.238 94 I HN 0.304 nan 8.210 nan 0.000 0.420 95 P HA 0.108 nan 4.420 nan 0.000 0.267 95 P C -0.923 176.286 177.300 -0.151 0.000 1.201 95 P CA 0.274 63.243 63.100 -0.218 0.000 0.775 95 P CB 0.226 31.595 31.700 -0.551 0.000 0.854 96 H N 2.943 121.812 119.070 -0.334 0.000 2.467 96 H HA 0.188 4.744 4.556 0.001 0.000 0.326 96 H C -1.751 173.222 175.328 -0.591 0.000 1.094 96 H CA -2.180 53.604 56.048 -0.440 0.000 1.253 96 H CB 1.488 30.989 29.762 -0.436 0.000 1.439 96 H HN 0.206 nan 8.280 nan 0.000 0.479 97 P HA -0.196 nan 4.420 nan 0.000 0.216 97 P C 1.143 178.123 177.300 -0.534 0.000 1.154 97 P CA 2.274 64.879 63.100 -0.825 0.000 0.865 97 P CB 0.033 30.791 31.700 -1.569 0.000 0.789 98 A N -0.725 121.831 122.820 -0.441 0.000 2.084 98 A HA -0.099 4.222 4.320 0.002 0.000 0.221 98 A C 2.255 179.954 177.584 0.192 0.000 1.161 98 A CA 2.002 54.049 52.037 0.017 0.000 0.653 98 A CB -1.563 17.468 19.000 0.051 0.000 0.802 98 A HN 0.353 nan 8.150 nan 0.000 0.457 99 G N -1.333 107.400 108.800 -0.111 0.000 3.020 99 G HA2 0.383 4.344 3.960 0.002 0.000 0.217 99 G HA3 0.383 4.344 3.960 0.002 0.000 0.217 99 G C 0.434 175.363 174.900 0.048 0.000 1.144 99 G CA -0.394 44.586 45.100 -0.201 0.000 0.760 99 G HN 0.371 nan 8.290 nan 0.000 0.548 100 L N 1.780 123.030 121.223 0.046 0.000 2.455 100 L HA 0.204 4.545 4.340 0.002 0.000 0.272 100 L C 0.233 177.184 176.870 0.134 0.000 1.174 100 L CA -0.164 54.674 54.840 -0.004 0.000 0.869 100 L CB 0.733 42.689 42.059 -0.173 0.000 1.130 100 L HN -0.002 nan 8.230 nan 0.000 0.474 101 K N 3.932 124.388 120.400 0.092 0.000 2.379 101 K HA 0.120 4.441 4.320 0.002 0.000 0.284 101 K C -0.075 176.488 176.600 -0.062 0.000 1.044 101 K CA -0.445 55.888 56.287 0.078 0.000 0.974 101 K CB 0.896 33.426 32.500 0.050 0.000 0.962 101 K HN 0.426 nan 8.250 nan 0.000 0.474 102 K N 3.050 123.433 120.400 -0.028 0.000 2.469 102 K HA -0.024 4.297 4.320 0.002 0.000 0.274 102 K C -0.466 176.085 176.600 -0.082 0.000 0.983 102 K CA 0.563 56.776 56.287 -0.123 0.000 0.974 102 K CB 0.530 33.080 32.500 0.083 0.000 0.913 102 K HN 0.410 nan 8.250 nan 0.000 0.493 103 K N 3.343 123.685 120.400 -0.096 0.000 2.435 103 K HA 0.180 4.501 4.320 0.002 0.000 0.251 103 K C 0.287 176.898 176.600 0.018 0.000 0.954 103 K CA -0.954 55.321 56.287 -0.019 0.000 0.820 103 K CB 1.837 34.335 32.500 -0.004 0.000 1.292 103 K HN 0.457 nan 8.250 nan 0.000 0.436 104 K N 0.690 121.115 120.400 0.042 0.000 1.991 104 K HA -0.116 4.205 4.320 0.002 0.000 0.212 104 K C 1.056 177.681 176.600 0.041 0.000 1.049 104 K CA 1.582 57.897 56.287 0.046 0.000 0.932 104 K CB -0.009 32.526 32.500 0.058 0.000 0.717 104 K HN 0.592 nan 8.250 nan 0.000 0.441 105 S N -0.121 115.623 115.700 0.075 0.000 2.548 105 S HA 0.436 4.907 4.470 0.002 0.000 0.276 105 S C -1.367 173.336 174.600 0.172 0.000 1.129 105 S CA -0.894 57.302 58.200 -0.007 0.000 0.931 105 S CB 2.056 65.107 63.200 -0.249 0.000 1.068 105 S HN 0.014 nan 8.310 nan 0.000 0.480 106 V N 2.950 122.949 119.914 0.143 0.000 2.808 106 V HA 0.884 5.006 4.120 0.002 0.000 0.308 106 V C -0.645 175.627 176.094 0.297 0.000 1.099 106 V CA 0.380 62.851 62.300 0.284 0.000 0.920 106 V CB 1.739 33.721 31.823 0.265 0.000 1.014 106 V HN 1.214 nan 8.190 nan 0.000 0.425 107 T N 4.345 119.050 114.554 0.253 0.000 2.901 107 T HA 0.728 5.079 4.350 0.002 0.000 0.293 107 T C -1.355 173.264 174.700 -0.135 0.000 1.084 107 T CA -0.413 61.763 62.100 0.127 0.000 1.008 107 T CB 1.821 70.781 68.868 0.153 0.000 1.170 107 T HN 0.838 nan 8.240 nan 0.000 0.509 108 V N 4.451 124.167 119.914 -0.330 0.000 2.370 108 V HA 0.499 4.620 4.120 0.002 0.000 0.279 108 V C -0.205 175.702 176.094 -0.312 0.000 1.029 108 V CA -0.667 61.294 62.300 -0.565 0.000 0.870 108 V CB 0.955 32.279 31.823 -0.832 0.000 0.984 108 V HN 0.711 nan 8.190 nan 0.000 0.451 109 L N 5.677 126.725 121.223 -0.293 0.000 2.329 109 L HA 0.668 5.009 4.340 0.002 0.000 0.279 109 L C -0.223 176.533 176.870 -0.190 0.000 1.014 109 L CA -0.503 54.230 54.840 -0.178 0.000 0.814 109 L CB 1.906 43.888 42.059 -0.128 0.000 1.257 109 L HN 0.742 nan 8.230 nan 0.000 0.424 110 D N 2.053 122.377 120.400 -0.126 0.000 2.654 110 D HA 0.580 5.221 4.640 0.002 0.000 0.255 110 D C -1.047 175.216 176.300 -0.061 0.000 1.101 110 D CA -0.568 53.370 54.000 -0.102 0.000 1.116 110 D CB 2.640 43.381 40.800 -0.098 0.000 1.348 110 D HN 0.165 nan 8.370 nan 0.000 0.609 111 V N 0.044 119.924 119.914 -0.056 0.000 2.559 111 V HA 0.495 4.616 4.120 0.002 0.000 0.289 111 V C 0.537 176.592 176.094 -0.064 0.000 1.036 111 V CA -0.833 61.450 62.300 -0.028 0.000 0.887 111 V CB 1.217 33.060 31.823 0.034 0.000 1.022 111 V HN 0.816 nan 8.190 nan 0.000 0.442 112 G N 1.941 110.712 108.800 -0.049 0.000 2.442 112 G HA2 0.494 4.456 3.960 0.002 0.000 0.249 112 G HA3 0.494 4.456 3.960 0.002 0.000 0.249 112 G C 0.024 174.893 174.900 -0.051 0.000 1.263 112 G CA 0.084 45.146 45.100 -0.063 0.000 0.846 112 G HN 0.883 nan 8.290 nan 0.000 0.555 113 D N 0.140 120.480 120.400 -0.100 0.000 2.835 113 D HA -0.240 4.401 4.640 0.002 0.000 0.230 113 D C 1.613 177.835 176.300 -0.131 0.000 1.130 113 D CA 1.038 54.992 54.000 -0.077 0.000 0.738 113 D CB -1.542 39.312 40.800 0.089 0.000 1.090 113 D HN 0.771 nan 8.370 nan 0.000 0.433 114 A N 0.017 122.646 122.820 -0.317 0.000 1.891 114 A HA -0.331 3.990 4.320 0.002 0.000 0.221 114 A C 1.932 179.329 177.584 -0.311 0.000 1.394 114 A CA 2.291 54.023 52.037 -0.508 0.000 0.730 114 A CB -1.325 17.062 19.000 -1.021 0.000 0.845 114 A HN 0.565 nan 8.150 nan 0.000 0.471 115 Y N -2.505 117.484 120.300 -0.519 0.000 2.333 115 Y HA -0.167 4.384 4.550 0.002 0.000 0.290 115 Y C 2.117 178.097 175.900 0.134 0.000 1.144 115 Y CA 0.416 58.371 58.100 -0.240 0.000 1.228 115 Y CB -0.163 38.106 38.460 -0.318 0.000 0.985 115 Y HN 0.360 nan 8.280 nan 0.000 0.542 116 F N -1.158 118.887 119.950 0.158 0.000 2.780 116 F HA -0.013 4.515 4.527 0.002 0.000 0.299 116 F C 2.128 178.007 175.800 0.132 0.000 1.146 116 F CA 0.145 58.234 58.000 0.148 0.000 1.428 116 F CB -0.684 38.385 39.000 0.116 0.000 1.115 116 F HN -0.172 nan 8.300 nan 0.000 0.583 117 S N -0.570 115.312 115.700 0.303 0.000 2.562 117 S HA 0.083 4.554 4.470 0.002 0.000 0.221 117 S C 0.577 175.321 174.600 0.240 0.000 0.975 117 S CA 0.138 58.481 58.200 0.238 0.000 0.918 117 S CB 0.041 63.365 63.200 0.207 0.000 0.772 117 S HN 0.050 nan 8.310 nan 0.000 0.531 118 V N 2.964 123.043 119.914 0.276 0.000 2.540 118 V HA 0.565 4.686 4.120 0.002 0.000 0.302 118 V C -2.788 173.425 176.094 0.198 0.000 1.035 118 V CA -2.690 59.748 62.300 0.231 0.000 0.873 118 V CB 2.037 34.009 31.823 0.248 0.000 0.992 118 V HN -0.073 nan 8.190 nan 0.000 0.428 119 P HA 0.219 nan 4.420 nan 0.000 0.271 119 P C -1.103 176.270 177.300 0.122 0.000 1.233 119 P CA -0.192 62.987 63.100 0.133 0.000 0.789 119 P CB 0.959 32.727 31.700 0.115 0.000 0.951 120 L N 0.848 122.138 121.223 0.112 0.000 2.385 120 L HA 0.464 4.806 4.340 0.002 0.000 0.273 120 L C -0.492 176.443 176.870 0.107 0.000 0.990 120 L CA -0.851 54.045 54.840 0.095 0.000 0.821 120 L CB 1.245 43.347 42.059 0.071 0.000 1.279 120 L HN 0.177 nan 8.230 nan 0.000 0.412 121 D N 3.187 123.653 120.400 0.111 0.000 2.658 121 D HA -0.111 4.530 4.640 0.002 0.000 0.230 121 D C 0.866 177.266 176.300 0.167 0.000 1.118 121 D CA 0.887 54.969 54.000 0.137 0.000 0.848 121 D CB 0.871 41.762 40.800 0.152 0.000 1.160 121 D HN 0.787 nan 8.370 nan 0.000 0.497 122 E N 2.466 122.744 120.200 0.129 0.000 2.031 122 E HA -0.210 4.141 4.350 0.002 0.000 0.193 122 E C 1.095 177.762 176.600 0.110 0.000 0.994 122 E CA 1.596 58.059 56.400 0.107 0.000 0.800 122 E CB -0.046 29.700 29.700 0.075 0.000 0.752 122 E HN 0.647 nan 8.360 nan 0.000 0.447 123 D N -0.208 120.268 120.400 0.127 0.000 2.393 123 D HA -0.165 4.476 4.640 0.002 0.000 0.220 123 D C 1.251 177.649 176.300 0.163 0.000 0.974 123 D CA 0.603 54.672 54.000 0.115 0.000 0.931 123 D CB -0.130 40.758 40.800 0.147 0.000 0.889 123 D HN 0.121 nan 8.370 nan 0.000 0.512 124 F N 1.014 121.016 119.950 0.086 0.000 2.317 124 F HA 0.125 4.654 4.527 0.002 0.000 0.293 124 F C 1.898 177.720 175.800 0.037 0.000 1.085 124 F CA 0.327 58.424 58.000 0.161 0.000 1.390 124 F CB 0.209 39.273 39.000 0.107 0.000 1.077 124 F HN -0.233 nan 8.300 nan 0.000 0.517 125 R N 0.926 121.475 120.500 0.081 0.000 2.139 125 R HA -0.258 4.083 4.340 0.002 0.000 0.243 125 R C 2.182 178.418 176.300 -0.106 0.000 1.145 125 R CA 1.798 57.917 56.100 0.032 0.000 0.976 125 R CB -0.929 29.414 30.300 0.072 0.000 0.866 125 R HN 0.372 nan 8.270 nan 0.000 0.449 126 K N 1.083 121.319 120.400 -0.273 0.000 2.127 126 K HA -0.233 4.088 4.320 0.002 0.000 0.208 126 K C 1.296 177.621 176.600 -0.457 0.000 1.047 126 K CA 1.989 58.048 56.287 -0.380 0.000 0.927 126 K CB -0.402 31.771 32.500 -0.545 0.000 0.716 126 K HN 0.326 nan 8.250 nan 0.000 0.450 127 Y N 1.319 121.353 120.300 -0.444 0.000 2.544 127 Y HA 0.000 4.551 4.550 0.002 0.000 0.286 127 Y C 2.216 177.971 175.900 -0.242 0.000 1.141 127 Y CA 0.862 58.600 58.100 -0.603 0.000 1.299 127 Y CB 0.002 37.865 38.460 -0.995 0.000 1.030 127 Y HN 0.306 nan 8.280 nan 0.000 0.543 128 T N -1.626 112.941 114.554 0.021 0.000 3.252 128 T HA 0.326 4.677 4.350 0.002 0.000 0.250 128 T C 0.865 175.820 174.700 0.425 0.000 1.123 128 T CA -0.056 62.204 62.100 0.266 0.000 1.006 128 T CB -0.720 68.319 68.868 0.284 0.000 0.992 128 T HN 0.234 nan 8.240 nan 0.000 0.547 129 A N 1.806 124.791 122.820 0.275 0.000 2.566 129 A HA 0.486 4.807 4.320 0.002 0.000 0.245 129 A C 0.051 177.859 177.584 0.373 0.000 1.056 129 A CA -0.336 51.857 52.037 0.260 0.000 0.757 129 A CB -0.737 18.371 19.000 0.181 0.000 0.979 129 A HN 0.787 nan 8.150 nan 0.000 0.508 130 F N 0.095 120.137 119.950 0.153 0.000 2.664 130 F HA 0.896 5.424 4.527 0.002 0.000 0.329 130 F C -0.282 175.577 175.800 0.098 0.000 1.090 130 F CA -1.020 57.053 58.000 0.121 0.000 0.978 130 F CB 1.348 40.419 39.000 0.117 0.000 1.378 130 F HN 0.306 nan 8.300 nan 0.000 0.495 131 T N 2.312 116.951 114.554 0.143 0.000 2.928 131 T HA 0.536 4.887 4.350 0.002 0.000 0.296 131 T C -0.595 174.161 174.700 0.094 0.000 1.000 131 T CA -0.434 61.662 62.100 -0.007 0.000 0.989 131 T CB 1.259 70.119 68.868 -0.013 0.000 1.005 131 T HN 0.646 nan 8.240 nan 0.000 0.442 132 I N 4.722 125.314 120.570 0.037 0.000 2.337 132 I HA 0.306 4.477 4.170 0.002 0.000 0.291 132 I C -2.059 174.057 176.117 -0.002 0.000 1.046 132 I CA -2.206 59.132 61.300 0.065 0.000 1.324 132 I CB 0.411 38.456 38.000 0.075 0.000 1.409 132 I HN 0.291 nan 8.210 nan 0.000 0.494 133 P HA 0.153 nan 4.420 nan 0.000 0.276 133 P C -0.607 176.668 177.300 -0.042 0.000 1.252 133 P CA -0.479 62.608 63.100 -0.021 0.000 0.802 133 P CB 0.938 32.630 31.700 -0.012 0.000 1.035 134 S N 0.594 116.263 115.700 -0.052 0.000 2.562 134 S HA 0.386 4.857 4.470 0.002 0.000 0.275 134 S C 0.759 175.325 174.600 -0.056 0.000 1.281 134 S CA -0.921 57.245 58.200 -0.055 0.000 1.045 134 S CB -0.266 62.900 63.200 -0.057 0.000 0.962 134 S HN 0.328 nan 8.310 nan 0.000 0.503 135 I N 2.266 122.804 120.570 -0.054 0.000 3.192 135 I HA -0.162 4.009 4.170 0.002 0.000 0.314 135 I C 1.029 177.114 176.117 -0.054 0.000 1.243 135 I CA 0.344 61.612 61.300 -0.052 0.000 1.404 135 I CB -1.842 36.130 38.000 -0.047 0.000 1.374 135 I HN 0.887 nan 8.210 nan 0.000 0.522 136 N N 4.334 122.998 118.700 -0.060 0.000 1.673 136 N HA -0.343 4.398 4.740 0.002 0.000 0.120 136 N C 1.059 176.521 175.510 -0.079 0.000 0.843 136 N CA 1.638 54.646 53.050 -0.071 0.000 0.859 136 N CB -0.563 37.888 38.487 -0.060 0.000 0.883 136 N HN 0.823 nan 8.380 nan 0.000 0.676 137 N N 0.349 119.001 118.700 -0.081 0.000 2.069 137 N HA -0.163 4.578 4.740 0.002 0.000 0.191 137 N C -0.577 174.894 175.510 -0.065 0.000 1.031 137 N CA 1.189 54.190 53.050 -0.081 0.000 0.852 137 N CB -0.105 38.337 38.487 -0.076 0.000 1.018 137 N HN 0.496 nan 8.380 nan 0.000 0.423 138 E N 0.803 120.969 120.200 -0.056 0.000 2.492 138 E HA 0.005 4.356 4.350 0.002 0.000 0.266 138 E C 0.016 176.586 176.600 -0.051 0.000 1.047 138 E CA 0.806 57.176 56.400 -0.049 0.000 0.968 138 E CB 0.085 29.758 29.700 -0.044 0.000 0.960 138 E HN 0.402 nan 8.360 nan 0.000 0.452 139 T N 0.037 114.562 114.554 -0.048 0.000 0.541 139 T HA -0.107 4.245 4.350 0.002 0.000 0.774 139 T C -2.537 172.130 174.700 -0.055 0.000 0.992 139 T CA -0.450 61.619 62.100 -0.051 0.000 4.077 139 T CB -1.399 67.438 68.868 -0.052 0.000 2.303 139 T HN 0.414 nan 8.240 nan 0.000 0.398 140 P HA 0.436 nan 4.420 nan 0.000 0.271 140 P C 0.697 177.951 177.300 -0.077 0.000 1.220 140 P CA 0.216 63.275 63.100 -0.068 0.000 0.768 140 P CB 0.342 31.997 31.700 -0.075 0.000 0.848 141 G N 2.863 111.618 108.800 -0.076 0.000 2.651 141 G HA2 0.349 4.311 3.960 0.002 0.000 0.260 141 G HA3 0.349 4.311 3.960 0.002 0.000 0.260 141 G C -0.216 174.605 174.900 -0.132 0.000 1.216 141 G CA -0.738 44.311 45.100 -0.085 0.000 0.913 141 G HN 0.446 nan 8.290 nan 0.000 0.535 142 I N 0.540 121.011 120.570 -0.164 0.000 2.395 142 I HA 0.317 4.489 4.170 0.002 0.000 0.289 142 I C 0.439 176.311 176.117 -0.409 0.000 1.023 142 I CA -0.412 60.712 61.300 -0.293 0.000 1.350 142 I CB 0.961 38.770 38.000 -0.317 0.000 1.409 142 I HN 0.174 nan 8.210 nan 0.000 0.507 143 R N 5.235 125.431 120.500 -0.508 0.000 2.589 143 R HA 0.631 4.972 4.340 0.002 0.000 0.293 143 R C -1.460 174.446 176.300 -0.657 0.000 0.963 143 R CA -0.871 54.947 56.100 -0.471 0.000 0.905 143 R CB 2.177 32.312 30.300 -0.276 0.000 1.144 143 R HN 0.446 nan 8.270 nan 0.000 0.459 144 Y N 0.007 119.981 120.300 -0.542 0.000 2.625 144 Y HA 0.262 4.814 4.550 0.002 0.000 0.338 144 Y C -0.156 175.498 175.900 -0.410 0.000 1.123 144 Y CA -0.838 56.908 58.100 -0.590 0.000 1.046 144 Y CB 2.143 39.993 38.460 -1.016 0.000 1.299 144 Y HN 0.550 nan 8.280 nan 0.000 0.464 145 Q N -0.159 119.663 119.800 0.036 0.000 2.630 145 Q HA 0.506 4.848 4.340 0.002 0.000 0.295 145 Q C -2.224 173.817 176.000 0.068 0.000 0.944 145 Q CA -1.007 54.886 55.803 0.150 0.000 0.766 145 Q CB 2.143 30.943 28.738 0.103 0.000 1.471 145 Q HN 0.620 nan 8.270 nan 0.000 0.416 146 Y N 0.834 121.224 120.300 0.149 0.000 2.320 146 Y HA 0.304 4.855 4.550 0.002 0.000 0.324 146 Y C 0.539 176.464 175.900 0.042 0.000 1.190 146 Y CA 0.229 58.380 58.100 0.085 0.000 1.215 146 Y CB 1.606 40.114 38.460 0.080 0.000 1.221 146 Y HN 0.769 nan 8.280 nan 0.000 0.486 147 N N 0.035 118.831 118.700 0.161 0.000 2.510 147 N HA 0.073 4.814 4.740 0.002 0.000 0.186 147 N C -0.122 175.477 175.510 0.150 0.000 1.051 147 N CA 0.171 53.291 53.050 0.117 0.000 0.877 147 N CB 0.506 39.027 38.487 0.057 0.000 1.183 147 N HN 0.367 nan 8.380 nan 0.000 0.443 148 V N -0.722 119.310 119.914 0.197 0.000 3.553 148 V HA 0.441 4.562 4.120 0.002 0.000 0.287 148 V C 0.038 176.275 176.094 0.238 0.000 1.111 148 V CA -1.118 61.318 62.300 0.227 0.000 0.950 148 V CB 0.445 32.425 31.823 0.262 0.000 1.243 148 V HN -0.039 nan 8.190 nan 0.000 0.443 149 L N 2.206 123.585 121.223 0.260 0.000 2.283 149 L HA 0.452 4.793 4.340 0.002 0.000 0.287 149 L C -2.338 174.643 176.870 0.184 0.000 1.073 149 L CA -1.513 53.406 54.840 0.131 0.000 0.822 149 L CB 0.831 42.906 42.059 0.025 0.000 1.186 149 L HN 0.498 nan 8.230 nan 0.000 0.436 150 P HA 0.093 nan 4.420 nan 0.000 0.274 150 P C -0.791 176.584 177.300 0.125 0.000 1.231 150 P CA -0.609 62.364 63.100 -0.211 0.000 0.790 150 P CB 0.616 31.777 31.700 -0.898 0.000 0.951 151 Q N 1.269 121.301 119.800 0.386 0.000 2.337 151 Q HA 0.399 4.740 4.340 0.002 0.000 0.270 151 Q C 1.198 177.389 176.000 0.319 0.000 1.002 151 Q CA 1.480 57.484 55.803 0.335 0.000 0.888 151 Q CB -0.449 28.432 28.738 0.238 0.000 1.222 151 Q HN 0.787 nan 8.270 nan 0.000 0.400 152 G N 2.655 111.596 108.800 0.235 0.000 2.160 152 G HA2 -0.272 3.689 3.960 0.002 0.000 0.251 152 G HA3 -0.272 3.689 3.960 0.002 0.000 0.251 152 G C -0.709 174.314 174.900 0.205 0.000 1.008 152 G CA 0.290 45.526 45.100 0.226 0.000 0.724 152 G HN 0.628 nan 8.290 nan 0.000 0.514 153 W N 0.417 121.543 121.300 -0.289 0.000 2.516 153 W HA 0.685 5.346 4.660 0.002 0.000 0.343 153 W C 1.124 177.469 176.519 -0.289 0.000 1.094 153 W CA -1.100 55.959 57.345 -0.477 0.000 1.250 153 W CB 0.896 29.817 29.460 -0.898 0.000 1.308 153 W HN -0.029 nan 8.180 nan 0.000 0.588 154 K N 1.773 121.553 120.400 -1.034 0.000 2.044 154 K HA -0.144 4.177 4.320 0.002 0.000 0.210 154 K C 1.720 177.655 176.600 -1.109 0.000 1.049 154 K CA 2.053 57.845 56.287 -0.825 0.000 0.927 154 K CB -0.726 31.471 32.500 -0.507 0.000 0.713 154 K HN 0.750 nan 8.250 nan 0.000 0.443 155 G N -0.684 106.821 108.800 -2.158 0.000 2.920 155 G HA2 -0.056 3.905 3.960 0.002 0.000 0.208 155 G HA3 -0.056 3.905 3.960 0.002 0.000 0.208 155 G C 1.145 175.258 174.900 -1.311 0.000 1.159 155 G CA 0.052 43.816 45.100 -2.226 0.000 0.784 155 G HN 0.189 nan 8.290 nan 0.000 0.535 156 S N 1.538 116.661 115.700 -0.961 0.000 2.355 156 S HA -0.051 4.420 4.470 0.002 0.000 0.222 156 S C 0.072 174.238 174.600 -0.724 0.000 1.031 156 S CA 1.188 58.887 58.200 -0.836 0.000 0.993 156 S CB -0.527 61.963 63.200 -1.183 0.000 0.859 156 S HN 0.286 nan 8.310 nan 0.000 0.453 157 P HA -0.040 nan 4.420 nan 0.000 0.215 157 P C 1.350 178.580 177.300 -0.117 0.000 1.153 157 P CA 1.431 64.454 63.100 -0.130 0.000 0.853 157 P CB -0.084 31.542 31.700 -0.122 0.000 0.788 158 A N -0.201 122.445 122.820 -0.289 0.000 1.832 158 A HA -0.141 4.180 4.320 0.002 0.000 0.214 158 A C 2.213 179.692 177.584 -0.174 0.000 1.204 158 A CA 1.388 53.291 52.037 -0.225 0.000 0.606 158 A CB -1.570 17.245 19.000 -0.309 0.000 0.849 158 A HN 0.009 nan 8.150 nan 0.000 0.445 159 I N -1.227 119.172 120.570 -0.285 0.000 2.145 159 I HA -0.295 3.877 4.170 0.002 0.000 0.244 159 I C 2.489 178.571 176.117 -0.059 0.000 1.075 159 I CA 2.222 63.422 61.300 -0.166 0.000 1.332 159 I CB -0.961 36.922 38.000 -0.196 0.000 1.033 159 I HN 0.458 nan 8.210 nan 0.000 0.410 160 F N 1.843 121.697 119.950 -0.161 0.000 2.134 160 F HA -0.251 4.277 4.527 0.002 0.000 0.299 160 F C 2.783 178.552 175.800 -0.051 0.000 1.097 160 F CA 1.958 59.923 58.000 -0.058 0.000 1.264 160 F CB -0.494 38.535 39.000 0.048 0.000 1.001 160 F HN 0.070 nan 8.300 nan 0.000 0.479 161 Q N -0.381 119.358 119.800 -0.103 0.000 2.172 161 Q HA -0.174 4.168 4.340 0.002 0.000 0.200 161 Q C 2.328 178.194 176.000 -0.224 0.000 0.964 161 Q CA 1.570 57.248 55.803 -0.208 0.000 0.855 161 Q CB -0.310 28.405 28.738 -0.038 0.000 0.918 161 Q HN 0.481 nan 8.270 nan 0.000 0.444 162 S N -0.369 115.241 115.700 -0.151 0.000 2.368 162 S HA -0.100 4.371 4.470 0.002 0.000 0.224 162 S C 2.036 176.536 174.600 -0.166 0.000 1.029 162 S CA 1.548 59.684 58.200 -0.108 0.000 0.988 162 S CB -0.146 63.021 63.200 -0.055 0.000 0.838 162 S HN 0.456 nan 8.310 nan 0.000 0.462 163 S N 1.482 117.051 115.700 -0.220 0.000 2.343 163 S HA -0.090 4.381 4.470 0.002 0.000 0.219 163 S C 1.855 176.256 174.600 -0.332 0.000 1.033 163 S CA 1.640 59.697 58.200 -0.238 0.000 1.014 163 S CB -0.546 62.533 63.200 -0.201 0.000 0.915 163 S HN 0.543 nan 8.310 nan 0.000 0.435 164 M N 1.936 121.243 119.600 -0.487 0.000 2.146 164 M HA -0.152 4.329 4.480 0.002 0.000 0.256 164 M C 1.822 177.944 176.300 -0.296 0.000 1.075 164 M CA 1.760 56.781 55.300 -0.465 0.000 1.082 164 M CB -1.512 30.689 32.600 -0.664 0.000 1.355 164 M HN 0.243 nan 8.290 nan 0.000 0.402 165 T N -0.623 113.788 114.554 -0.238 0.000 2.809 165 T HA -0.077 4.274 4.350 0.002 0.000 0.260 165 T C 1.790 176.400 174.700 -0.150 0.000 1.039 165 T CA 1.475 63.484 62.100 -0.153 0.000 1.141 165 T CB -0.100 68.710 68.868 -0.097 0.000 0.869 165 T HN 0.258 nan 8.240 nan 0.000 0.437 166 K N 1.138 121.435 120.400 -0.171 0.000 2.020 166 K HA -0.035 4.286 4.320 0.002 0.000 0.212 166 K C 2.040 178.474 176.600 -0.276 0.000 1.050 166 K CA 1.299 57.477 56.287 -0.183 0.000 0.929 166 K CB -0.605 31.784 32.500 -0.184 0.000 0.714 166 K HN 0.305 nan 8.250 nan 0.000 0.443 167 I N 0.330 120.650 120.570 -0.417 0.000 2.091 167 I HA -0.356 3.815 4.170 0.002 0.000 0.239 167 I C 2.109 178.107 176.117 -0.198 0.000 1.061 167 I CA 1.532 62.478 61.300 -0.590 0.000 1.317 167 I CB -0.391 37.210 38.000 -0.665 0.000 1.031 167 I HN 0.158 nan 8.210 nan 0.000 0.401 168 L N 0.397 121.542 121.223 -0.130 0.000 2.127 168 L HA -0.242 4.100 4.340 0.002 0.000 0.211 168 L C 2.468 179.338 176.870 -0.000 0.000 1.089 168 L CA 1.175 55.997 54.840 -0.030 0.000 0.757 168 L CB -0.659 41.367 42.059 -0.055 0.000 0.899 168 L HN 0.326 nan 8.230 nan 0.000 0.434 169 E N 0.344 120.523 120.200 -0.035 0.000 2.072 169 E HA -0.274 4.077 4.350 0.002 0.000 0.218 169 E C -0.604 175.995 176.600 -0.003 0.000 1.051 169 E CA 2.588 58.976 56.400 -0.019 0.000 0.880 169 E CB -0.822 28.859 29.700 -0.032 0.000 0.783 169 E HN 0.285 nan 8.360 nan 0.000 0.473 170 P HA -0.217 nan 4.420 nan 0.000 0.208 170 P C 1.440 178.702 177.300 -0.063 0.000 1.189 170 P CA 1.482 64.581 63.100 -0.001 0.000 0.931 170 P CB -0.553 31.194 31.700 0.078 0.000 0.783 171 F N 0.755 120.498 119.950 -0.346 0.000 2.244 171 F HA -0.265 4.262 4.527 0.001 0.000 0.301 171 F C 2.293 177.987 175.800 -0.177 0.000 1.050 171 F CA 1.566 59.354 58.000 -0.352 0.000 1.345 171 F CB -0.392 38.293 39.000 -0.525 0.000 1.070 171 F HN -0.197 nan 8.300 nan 0.000 0.519 172 R N -0.149 120.367 120.500 0.027 0.000 2.052 172 R HA -0.107 4.235 4.340 0.002 0.000 0.226 172 R C 2.146 178.382 176.300 -0.107 0.000 1.145 172 R CA 1.266 57.360 56.100 -0.010 0.000 0.952 172 R CB -0.452 29.867 30.300 0.033 0.000 0.847 172 R HN -0.001 nan 8.270 nan 0.000 0.431 173 K N 1.346 121.699 120.400 -0.079 0.000 2.071 173 K HA -0.201 4.121 4.320 0.002 0.000 0.217 173 K C 1.702 178.231 176.600 -0.119 0.000 1.054 173 K CA 1.782 58.022 56.287 -0.078 0.000 0.937 173 K CB -0.297 32.171 32.500 -0.053 0.000 0.719 173 K HN 0.324 nan 8.250 nan 0.000 0.454 174 Q N 0.195 119.886 119.800 -0.182 0.000 2.239 174 Q HA 0.091 4.432 4.340 0.002 0.000 0.219 174 Q C -0.664 175.147 176.000 -0.315 0.000 0.901 174 Q CA 0.387 56.059 55.803 -0.218 0.000 0.949 174 Q CB -0.380 28.229 28.738 -0.217 0.000 1.038 174 Q HN 0.298 nan 8.270 nan 0.000 0.458 175 N N 0.330 118.858 118.700 -0.288 0.000 2.820 175 N HA 0.097 4.839 4.740 0.002 0.000 0.209 175 N C -2.567 172.850 175.510 -0.156 0.000 1.406 175 N CA -0.541 52.335 53.050 -0.289 0.000 0.916 175 N CB 1.271 39.424 38.487 -0.557 0.000 1.532 175 N HN -0.066 nan 8.380 nan 0.000 0.559 176 P HA -0.099 nan 4.420 nan 0.000 0.215 176 P C 0.351 177.628 177.300 -0.039 0.000 1.153 176 P CA 1.199 64.265 63.100 -0.057 0.000 0.853 176 P CB 0.235 31.907 31.700 -0.046 0.000 0.788 177 D N -0.737 119.635 120.400 -0.046 0.000 2.403 177 D HA -0.033 4.609 4.640 0.002 0.000 0.227 177 D C 0.531 176.821 176.300 -0.017 0.000 0.995 177 D CA 0.790 54.773 54.000 -0.028 0.000 0.928 177 D CB -0.547 40.234 40.800 -0.031 0.000 0.887 177 D HN 0.296 nan 8.370 nan 0.000 0.529 178 I N -0.114 120.447 120.570 -0.016 0.000 2.509 178 I HA 0.316 4.488 4.170 0.002 0.000 0.293 178 I C -0.513 175.631 176.117 0.044 0.000 1.020 178 I CA -1.363 59.946 61.300 0.015 0.000 1.088 178 I CB 2.477 40.502 38.000 0.041 0.000 1.267 178 I HN -0.345 nan 8.210 nan 0.000 0.430 179 V N 7.302 127.246 119.914 0.049 0.000 2.495 179 V HA 0.622 4.743 4.120 0.002 0.000 0.298 179 V C -0.759 175.379 176.094 0.074 0.000 1.031 179 V CA -0.335 61.998 62.300 0.055 0.000 0.871 179 V CB 1.732 33.576 31.823 0.034 0.000 0.988 179 V HN 0.638 nan 8.190 nan 0.000 0.432 180 I N 7.557 128.176 120.570 0.082 0.000 2.389 180 I HA 0.377 4.549 4.170 0.002 0.000 0.288 180 I C -1.253 174.942 176.117 0.130 0.000 0.999 180 I CA -0.672 60.675 61.300 0.079 0.000 1.129 180 I CB 1.702 39.722 38.000 0.033 0.000 1.288 180 I HN 0.742 nan 8.210 nan 0.000 0.444 181 Y N 6.445 126.762 120.300 0.029 0.000 2.385 181 Y HA 0.379 4.930 4.550 0.002 0.000 0.341 181 Y C -0.209 175.755 175.900 0.106 0.000 0.965 181 Y CA -0.751 57.367 58.100 0.030 0.000 1.180 181 Y CB 0.776 39.193 38.460 -0.071 0.000 1.139 181 Y HN 0.508 nan 8.280 nan 0.000 0.502 182 Q N 5.977 125.490 119.800 -0.478 0.000 2.293 182 Q HA 0.201 4.542 4.340 0.002 0.000 0.263 182 Q C -1.668 173.970 176.000 -0.603 0.000 1.002 182 Q CA -0.076 55.482 55.803 -0.408 0.000 0.910 182 Q CB 1.118 29.721 28.738 -0.225 0.000 1.185 182 Q HN 0.708 nan 8.270 nan 0.000 0.401 183 Y N 4.379 124.449 120.300 -0.383 0.000 2.330 183 Y HA 0.219 4.770 4.550 0.002 0.000 0.324 183 Y C 0.115 176.047 175.900 0.054 0.000 1.093 183 Y CA -0.548 57.459 58.100 -0.155 0.000 1.103 183 Y CB 0.612 39.102 38.460 0.049 0.000 1.183 183 Y HN 0.829 nan 8.280 nan 0.000 0.433 184 M N 1.678 120.857 119.600 -0.701 0.000 7.319 184 M HA -0.358 4.123 4.480 0.002 0.000 0.297 184 M C -0.156 176.062 176.300 -0.137 0.000 0.480 184 M CA 2.503 57.518 55.300 -0.475 0.000 1.311 184 M CB -1.184 31.026 32.600 -0.650 0.000 0.421 184 M HN 0.813 nan 8.290 nan 0.000 0.598 185 D N 0.458 120.765 120.400 -0.155 0.000 2.891 185 D HA 0.470 5.111 4.640 0.002 0.000 0.312 185 D C -1.030 175.244 176.300 -0.043 0.000 1.354 185 D CA -0.260 53.721 54.000 -0.031 0.000 0.838 185 D CB 0.163 40.837 40.800 -0.210 0.000 1.117 185 D HN 0.213 nan 8.370 nan 0.000 0.473 186 D N 0.158 120.538 120.400 -0.033 0.000 2.419 186 D HA 0.471 5.113 4.640 0.002 0.000 0.234 186 D C -0.433 175.799 176.300 -0.113 0.000 1.014 186 D CA -0.488 53.468 54.000 -0.073 0.000 0.919 186 D CB 2.095 42.887 40.800 -0.013 0.000 1.366 186 D HN 0.043 nan 8.370 nan 0.000 0.490 187 L N 2.022 123.094 121.223 -0.251 0.000 2.372 187 L HA 0.345 4.686 4.340 0.002 0.000 0.274 187 L C -1.206 175.445 176.870 -0.364 0.000 0.988 187 L CA -0.784 53.931 54.840 -0.207 0.000 0.833 187 L CB 1.171 43.136 42.059 -0.157 0.000 1.236 187 L HN 0.294 nan 8.230 nan 0.000 0.410 188 Y N 2.799 123.046 120.300 -0.088 0.000 2.335 188 Y HA 0.501 5.051 4.550 0.001 0.000 0.339 188 Y C 0.128 176.005 175.900 -0.039 0.000 0.987 188 Y CA -0.615 57.429 58.100 -0.093 0.000 1.140 188 Y CB 1.828 40.240 38.460 -0.081 0.000 1.173 188 Y HN 0.161 nan 8.280 nan 0.000 0.486 189 V N 2.612 122.573 119.914 0.078 0.000 2.638 189 V HA 0.910 5.032 4.120 0.002 0.000 0.306 189 V C -0.003 176.167 176.094 0.126 0.000 1.052 189 V CA -0.819 61.524 62.300 0.072 0.000 0.885 189 V CB 1.753 33.580 31.823 0.006 0.000 0.999 189 V HN 0.896 nan 8.190 nan 0.000 0.424 190 G N 1.988 110.852 108.800 0.106 0.000 2.659 190 G HA2 0.827 4.788 3.960 0.002 0.000 0.296 190 G HA3 0.827 4.788 3.960 0.002 0.000 0.296 190 G C -0.901 174.056 174.900 0.094 0.000 1.369 190 G CA -0.069 45.127 45.100 0.160 0.000 0.937 190 G HN 1.138 nan 8.290 nan 0.000 0.485 191 S N -0.664 115.126 115.700 0.149 0.000 2.625 191 S HA 0.594 5.066 4.470 0.002 0.000 0.271 191 S C -1.642 173.031 174.600 0.122 0.000 1.161 191 S CA -0.858 57.392 58.200 0.083 0.000 0.820 191 S CB 2.421 65.628 63.200 0.012 0.000 1.137 191 S HN 0.345 nan 8.310 nan 0.000 0.470 192 D N 1.480 121.923 120.400 0.073 0.000 2.930 192 D HA 0.421 5.062 4.640 0.002 0.000 0.304 192 D C -0.687 175.651 176.300 0.064 0.000 1.298 192 D CA 0.078 54.118 54.000 0.066 0.000 0.949 192 D CB 0.241 41.062 40.800 0.035 0.000 1.013 192 D HN 0.391 nan 8.370 nan 0.000 0.510 193 L N 0.545 121.828 121.223 0.099 0.000 2.341 193 L HA 0.323 4.664 4.340 0.002 0.000 0.267 193 L C 0.148 177.088 176.870 0.116 0.000 1.009 193 L CA -1.221 53.669 54.840 0.084 0.000 0.819 193 L CB 1.819 43.916 42.059 0.063 0.000 1.323 193 L HN -0.149 nan 8.230 nan 0.000 0.425 194 E N 1.225 121.473 120.200 0.080 0.000 2.392 194 E HA 0.098 4.450 4.350 0.002 0.000 0.264 194 E C 1.075 177.726 176.600 0.084 0.000 1.024 194 E CA -0.134 56.306 56.400 0.067 0.000 0.903 194 E CB 0.572 30.298 29.700 0.044 0.000 0.963 194 E HN 0.417 nan 8.360 nan 0.000 0.432 195 I N 1.741 122.341 120.570 0.050 0.000 2.317 195 I HA -0.422 3.750 4.170 0.002 0.000 0.252 195 I C 1.746 177.912 176.117 0.081 0.000 1.018 195 I CA 1.972 63.292 61.300 0.033 0.000 1.330 195 I CB -0.569 37.434 38.000 0.005 0.000 1.014 195 I HN 0.780 nan 8.210 nan 0.000 0.439 196 G N 0.903 109.747 108.800 0.074 0.000 2.866 196 G HA2 -0.282 3.679 3.960 0.002 0.000 0.207 196 G HA3 -0.282 3.679 3.960 0.002 0.000 0.207 196 G C 1.182 176.140 174.900 0.097 0.000 1.402 196 G CA 0.838 45.981 45.100 0.071 0.000 0.830 196 G HN 0.514 nan 8.290 nan 0.000 0.644 197 Q N 0.627 120.477 119.800 0.083 0.000 2.576 197 Q HA -0.144 4.197 4.340 0.002 0.000 0.218 197 Q C 1.761 177.817 176.000 0.093 0.000 0.983 197 Q CA 1.316 57.163 55.803 0.072 0.000 0.920 197 Q CB -0.901 27.863 28.738 0.044 0.000 0.973 197 Q HN 0.781 nan 8.270 nan 0.000 0.528 198 H N 2.387 121.483 119.070 0.043 0.000 2.269 198 H HA -0.034 4.524 4.556 0.002 0.000 0.299 198 H C 1.748 177.110 175.328 0.056 0.000 1.058 198 H CA 2.318 58.397 56.048 0.053 0.000 1.246 198 H CB 0.215 30.006 29.762 0.049 0.000 1.376 198 H HN 0.291 nan 8.280 nan 0.000 0.503 199 R N -0.273 120.391 120.500 0.273 0.000 2.117 199 R HA -0.116 4.225 4.340 0.002 0.000 0.243 199 R C 2.565 178.930 176.300 0.107 0.000 1.143 199 R CA 1.866 58.072 56.100 0.176 0.000 0.968 199 R CB -0.579 29.793 30.300 0.121 0.000 0.863 199 R HN 0.352 nan 8.270 nan 0.000 0.444 200 T N 0.983 115.592 114.554 0.092 0.000 2.580 200 T HA -0.210 4.142 4.350 0.002 0.000 0.265 200 T C 1.735 176.480 174.700 0.075 0.000 1.063 200 T CA 1.663 63.806 62.100 0.071 0.000 1.170 200 T CB -0.212 68.692 68.868 0.060 0.000 0.863 200 T HN 0.078 nan 8.240 nan 0.000 0.418 201 K N 0.939 121.378 120.400 0.065 0.000 2.074 201 K HA 0.010 4.331 4.320 0.002 0.000 0.209 201 K C 2.086 178.748 176.600 0.104 0.000 1.048 201 K CA 1.153 57.492 56.287 0.087 0.000 0.926 201 K CB -0.846 31.661 32.500 0.012 0.000 0.713 201 K HN 0.391 nan 8.250 nan 0.000 0.444 202 I N 0.938 121.532 120.570 0.040 0.000 2.069 202 I HA -0.349 3.822 4.170 0.002 0.000 0.237 202 I C 2.123 178.256 176.117 0.025 0.000 1.053 202 I CA 1.574 62.888 61.300 0.024 0.000 1.311 202 I CB -0.423 37.621 38.000 0.073 0.000 1.030 202 I HN 0.277 nan 8.210 nan 0.000 0.398 203 E N 0.652 120.883 120.200 0.051 0.000 2.049 203 E HA -0.317 4.034 4.350 0.002 0.000 0.198 203 E C 1.934 178.575 176.600 0.068 0.000 1.007 203 E CA 1.421 57.851 56.400 0.051 0.000 0.809 203 E CB -0.675 29.057 29.700 0.054 0.000 0.749 203 E HN 0.544 nan 8.360 nan 0.000 0.450 204 E N 0.519 120.782 120.200 0.105 0.000 2.333 204 E HA -0.187 4.164 4.350 0.002 0.000 0.200 204 E C 1.898 178.612 176.600 0.190 0.000 1.010 204 E CA 0.443 56.946 56.400 0.171 0.000 0.841 204 E CB 0.065 29.894 29.700 0.215 0.000 0.757 204 E HN 0.135 nan 8.360 nan 0.000 0.508 205 L N 0.534 121.770 121.223 0.023 0.000 2.121 205 L HA -0.035 4.306 4.340 0.002 0.000 0.200 205 L C 2.273 179.084 176.870 -0.099 0.000 1.077 205 L CA 1.180 55.854 54.840 -0.277 0.000 0.766 205 L CB -0.605 41.171 42.059 -0.471 0.000 0.931 205 L HN 0.082 nan 8.230 nan 0.000 0.452 206 R N -0.148 120.322 120.500 -0.050 0.000 2.153 206 R HA -0.298 4.043 4.340 0.002 0.000 0.252 206 R C 2.102 178.421 176.300 0.031 0.000 1.158 206 R CA 2.061 58.157 56.100 -0.007 0.000 0.975 206 R CB -0.436 29.868 30.300 0.007 0.000 0.871 206 R HN 0.437 nan 8.270 nan 0.000 0.450 207 Q N 0.344 120.180 119.800 0.059 0.000 2.016 207 Q HA -0.207 4.134 4.340 0.002 0.000 0.200 207 Q C 1.920 177.994 176.000 0.124 0.000 0.978 207 Q CA 2.021 57.874 55.803 0.083 0.000 0.833 207 Q CB -0.476 28.323 28.738 0.101 0.000 0.895 207 Q HN 0.486 nan 8.270 nan 0.000 0.427 208 H N -0.198 118.920 119.070 0.081 0.000 2.353 208 H HA -0.117 4.441 4.556 0.002 0.000 0.298 208 H C 1.658 177.133 175.328 0.244 0.000 1.103 208 H CA 2.224 58.375 56.048 0.171 0.000 1.293 208 H CB -0.237 29.598 29.762 0.121 0.000 1.372 208 H HN 0.334 nan 8.280 nan 0.000 0.501 209 L N -0.616 120.659 121.223 0.087 0.000 2.093 209 L HA -0.134 4.207 4.340 0.002 0.000 0.208 209 L C 2.608 179.532 176.870 0.090 0.000 1.085 209 L CA 0.757 55.631 54.840 0.056 0.000 0.755 209 L CB -0.409 41.658 42.059 0.013 0.000 0.904 209 L HN 0.303 nan 8.230 nan 0.000 0.435 210 L N -0.327 120.930 121.223 0.058 0.000 1.994 210 L HA -0.194 4.147 4.340 0.002 0.000 0.208 210 L C 2.733 179.598 176.870 -0.009 0.000 1.071 210 L CA 1.063 55.923 54.840 0.035 0.000 0.745 210 L CB -0.464 41.607 42.059 0.021 0.000 0.892 210 L HN 0.249 nan 8.230 nan 0.000 0.431 211 R N -0.774 119.682 120.500 -0.074 0.000 2.438 211 R HA -0.224 4.118 4.340 0.002 0.000 0.227 211 R C 0.776 176.773 176.300 -0.504 0.000 1.153 211 R CA 1.309 57.242 56.100 -0.279 0.000 1.059 211 R CB -0.202 29.903 30.300 -0.325 0.000 0.831 211 R HN 0.470 nan 8.270 nan 0.000 0.487 212 W N -1.735 119.496 121.300 -0.115 0.000 2.324 212 W HA 0.260 4.921 4.660 0.002 0.000 0.316 212 W C 0.917 177.410 176.519 -0.044 0.000 0.927 212 W CA 0.286 57.571 57.345 -0.101 0.000 1.438 212 W CB 0.906 30.263 29.460 -0.171 0.000 1.085 212 W HN 0.195 nan 8.180 nan 0.000 0.532 213 G N 1.561 110.448 108.800 0.145 0.000 2.140 213 G HA2 -0.256 3.705 3.960 0.002 0.000 0.211 213 G HA3 -0.256 3.705 3.960 0.002 0.000 0.211 213 G C -0.605 174.369 174.900 0.123 0.000 1.013 213 G CA -0.383 44.787 45.100 0.116 0.000 0.705 213 G HN 0.120 nan 8.290 nan 0.000 0.508 214 L N 1.642 122.933 121.223 0.114 0.000 2.343 214 L HA 0.669 5.011 4.340 0.002 0.000 0.278 214 L C 0.557 177.464 176.870 0.061 0.000 0.996 214 L CA -0.311 54.584 54.840 0.092 0.000 0.831 214 L CB 2.115 44.224 42.059 0.083 0.000 1.232 214 L HN 0.353 nan 8.230 nan 0.000 0.413 215 T N -0.364 114.222 114.554 0.053 0.000 2.855 215 T HA 0.867 5.218 4.350 0.002 0.000 0.281 215 T C -0.154 174.561 174.700 0.026 0.000 1.007 215 T CA -0.422 61.701 62.100 0.039 0.000 1.009 215 T CB 1.992 70.884 68.868 0.040 0.000 0.983 215 T HN 0.643 nan 8.240 nan 0.000 0.455 216 T N 0.000 114.568 114.554 0.023 0.000 2.792 216 T HA 0.710 5.061 4.350 0.002 0.000 0.303 216 T C -3.094 171.627 174.700 0.035 0.000 1.310 216 T CA -1.448 60.659 62.100 0.013 0.000 1.007 216 T CB 0.936 69.802 68.868 -0.004 0.000 1.335 216 T HN 0.637 nan 8.240 nan 0.000 0.504 217 P HA 0.312 nan 4.420 nan 0.000 0.269 217 P C -1.106 176.247 177.300 0.088 0.000 1.215 217 P CA 0.066 63.227 63.100 0.102 0.000 0.780 217 P CB 0.383 32.133 31.700 0.082 0.000 0.898 218 D N 0.084 120.549 120.400 0.107 0.000 2.374 218 D HA 0.272 4.914 4.640 0.002 0.000 0.239 218 D C -0.239 176.064 176.300 0.006 0.000 0.991 218 D CA -1.099 52.922 54.000 0.035 0.000 0.960 218 D CB 0.842 41.644 40.800 0.003 0.000 1.284 218 D HN -0.034 nan 8.370 nan 0.000 0.512 219 K N 0.504 120.906 120.400 0.003 0.000 2.600 219 K HA -0.118 4.204 4.320 0.002 0.000 0.280 219 K C 0.879 177.448 176.600 -0.052 0.000 0.971 219 K CA 1.077 57.365 56.287 0.002 0.000 1.053 219 K CB 0.205 32.709 32.500 0.007 0.000 0.856 219 K HN 0.682 nan 8.250 nan 0.000 0.495 220 K N 1.660 122.049 120.400 -0.018 0.000 3.573 220 K HA -0.255 4.066 4.320 0.002 0.000 0.280 220 K C -0.352 176.262 176.600 0.023 0.000 1.257 220 K CA 2.457 58.720 56.287 -0.040 0.000 0.990 220 K CB -2.257 30.168 32.500 -0.126 0.000 1.297 220 K HN 0.982 nan 8.250 nan 0.000 0.488 221 H N 0.469 119.554 119.070 0.024 0.000 2.800 221 H HA 0.195 4.753 4.556 0.002 0.000 0.257 221 H C 0.436 175.777 175.328 0.021 0.000 0.967 221 H CA 0.024 56.084 56.048 0.020 0.000 1.192 221 H CB 0.423 30.192 29.762 0.012 0.000 1.441 221 H HN 0.503 nan 8.280 nan 0.000 0.461 222 Q N 2.323 122.210 119.800 0.145 0.000 2.340 222 Q HA 0.190 4.532 4.340 0.002 0.000 0.249 222 Q C -0.538 175.529 176.000 0.112 0.000 0.957 222 Q CA -0.187 55.667 55.803 0.084 0.000 0.882 222 Q CB 1.558 30.325 28.738 0.049 0.000 1.235 222 Q HN 0.172 nan 8.270 nan 0.000 0.439 223 K N 1.209 121.680 120.400 0.119 0.000 2.156 223 K HA 0.115 4.437 4.320 0.002 0.000 0.242 223 K C -0.253 176.541 176.600 0.324 0.000 1.033 223 K CA 0.036 56.447 56.287 0.206 0.000 0.878 223 K CB 0.404 33.050 32.500 0.243 0.000 1.057 223 K HN 0.550 nan 8.250 nan 0.000 0.505 224 E N 0.685 121.045 120.200 0.268 0.000 2.227 224 E HA 0.257 4.609 4.350 0.002 0.000 0.268 224 E C -2.498 174.040 176.600 -0.103 0.000 0.907 224 E CA -2.338 54.148 56.400 0.143 0.000 0.786 224 E CB 1.564 31.297 29.700 0.056 0.000 1.191 224 E HN 0.280 nan 8.360 nan 0.000 0.411 225 P HA -0.025 nan 4.420 nan 0.000 0.264 225 P C -2.392 174.685 177.300 -0.371 0.000 1.179 225 P CA -0.538 62.106 63.100 -0.760 0.000 0.763 225 P CB -0.188 31.221 31.700 -0.484 0.000 0.806 226 P HA 0.203 nan 4.420 nan 0.000 0.287 226 P C -0.926 176.206 177.300 -0.280 0.000 1.281 226 P CA -0.218 62.553 63.100 -0.548 0.000 0.781 226 P CB 0.386 31.657 31.700 -0.716 0.000 0.903 227 F N 2.670 122.665 119.950 0.076 0.000 2.472 227 F HA 0.139 4.668 4.527 0.003 0.000 0.364 227 F C 1.132 177.074 175.800 0.237 0.000 1.090 227 F CA -0.487 57.628 58.000 0.191 0.000 1.188 227 F CB -0.005 39.177 39.000 0.303 0.000 1.105 227 F HN 0.056 nan 8.300 nan 0.000 0.536 228 L N 3.139 124.609 121.223 0.412 0.000 2.416 228 L HA 0.119 4.460 4.340 0.002 0.000 0.272 228 L C -0.687 176.482 176.870 0.498 0.000 1.161 228 L CA -0.045 55.017 54.840 0.369 0.000 0.845 228 L CB 0.498 42.708 42.059 0.251 0.000 1.119 228 L HN 0.904 nan 8.230 nan 0.000 0.464 229 W N 6.655 128.101 121.300 0.243 0.000 3.651 229 W HA 0.348 5.010 4.660 0.004 0.000 0.322 229 W C 0.038 176.673 176.519 0.193 0.000 1.132 229 W CA -0.830 56.631 57.345 0.193 0.000 1.277 229 W CB 0.790 30.313 29.460 0.105 0.000 1.249 229 W HN 0.502 nan 8.180 nan 0.000 0.448 230 M N 5.350 124.555 119.600 -0.658 0.000 2.762 230 M HA -0.165 4.316 4.480 0.002 0.000 0.190 230 M C 1.147 177.205 176.300 -0.403 0.000 0.586 230 M CA 2.622 57.432 55.300 -0.818 0.000 0.620 230 M CB -1.205 30.283 32.600 -1.854 0.000 2.269 230 M HN 1.784 nan 8.290 nan 0.000 0.563 231 G N -2.884 105.785 108.800 -0.217 0.000 2.201 231 G HA2 -0.262 3.699 3.960 0.002 0.000 0.212 231 G HA3 -0.262 3.699 3.960 0.002 0.000 0.212 231 G C -0.089 174.797 174.900 -0.023 0.000 0.994 231 G CA -0.044 44.909 45.100 -0.244 0.000 0.644 231 G HN 0.638 nan 8.290 nan 0.000 0.508 232 Y N 0.186 120.667 120.300 0.302 0.000 2.545 232 Y HA 0.726 5.278 4.550 0.002 0.000 0.324 232 Y C 0.651 176.773 175.900 0.371 0.000 1.220 232 Y CA -0.762 57.579 58.100 0.402 0.000 1.290 232 Y CB 1.081 39.785 38.460 0.407 0.000 1.355 232 Y HN 0.101 nan 8.280 nan 0.000 0.516 233 E N 1.387 121.950 120.200 0.604 0.000 2.220 233 E HA 0.432 4.783 4.350 0.002 0.000 0.256 233 E C -1.963 174.916 176.600 0.464 0.000 0.881 233 E CA -0.386 56.274 56.400 0.434 0.000 0.766 233 E CB 0.653 30.625 29.700 0.453 0.000 1.187 233 E HN 0.531 nan 8.360 nan 0.000 0.419 234 L N 5.268 126.667 121.223 0.294 0.000 2.295 234 L HA 0.447 4.789 4.340 0.002 0.000 0.281 234 L C -0.458 176.476 176.870 0.107 0.000 1.018 234 L CA -0.791 54.258 54.840 0.348 0.000 0.841 234 L CB 0.396 42.669 42.059 0.356 0.000 1.218 234 L HN 0.591 nan 8.230 nan 0.000 0.424 235 H N 2.931 122.123 119.070 0.203 0.000 2.499 235 H HA 0.293 4.849 4.556 0.000 0.000 0.352 235 H C -1.424 174.001 175.328 0.162 0.000 1.237 235 H CA -1.673 54.419 56.048 0.074 0.000 1.343 235 H CB 0.321 30.070 29.762 -0.021 0.000 1.578 235 H HN 0.291 nan 8.280 nan 0.000 0.577 236 P HA -0.192 nan 4.420 nan 0.000 0.216 236 P C 0.361 177.832 177.300 0.283 0.000 1.153 236 P CA 1.621 64.823 63.100 0.169 0.000 0.858 236 P CB 0.539 32.287 31.700 0.081 0.000 0.789 237 D N -0.973 119.565 120.400 0.229 0.000 2.431 237 D HA 0.022 4.663 4.640 0.002 0.000 0.235 237 D C 1.299 177.664 176.300 0.109 0.000 0.980 237 D CA 0.761 54.878 54.000 0.196 0.000 0.912 237 D CB 0.503 41.333 40.800 0.051 0.000 1.056 237 D HN 0.355 nan 8.370 nan 0.000 0.494 238 K N -0.210 120.156 120.400 -0.056 0.000 2.307 238 K HA 0.419 4.740 4.320 0.002 0.000 0.239 238 K C -0.294 176.203 176.600 -0.171 0.000 1.083 238 K CA -0.856 55.255 56.287 -0.294 0.000 0.913 238 K CB 1.741 34.004 32.500 -0.396 0.000 1.322 238 K HN 0.077 nan 8.250 nan 0.000 0.514 239 W N -1.198 119.978 121.300 -0.206 0.000 3.018 239 W HA 0.621 5.281 4.660 -0.000 0.000 0.352 239 W C -1.495 175.152 176.519 0.214 0.000 1.230 239 W CA -0.868 56.525 57.345 0.079 0.000 1.162 239 W CB 1.039 30.490 29.460 -0.015 0.000 1.483 239 W HN 0.776 nan 8.180 nan 0.000 0.584 240 T N -0.294 114.621 114.554 0.601 0.000 2.733 240 T HA 0.391 4.742 4.350 0.002 0.000 0.312 240 T C -0.825 174.261 174.700 0.645 0.000 1.590 240 T CA -0.071 62.191 62.100 0.270 0.000 1.005 240 T CB 0.861 69.761 68.868 0.053 0.000 1.528 240 T HN 1.139 nan 8.240 nan 0.000 0.496 241 V N 1.198 121.372 119.914 0.433 0.000 3.185 241 V HA 0.567 4.688 4.120 0.002 0.000 0.305 241 V C 0.403 176.710 176.094 0.356 0.000 1.090 241 V CA -0.332 62.210 62.300 0.403 0.000 1.107 241 V CB 0.342 32.322 31.823 0.262 0.000 1.061 241 V HN 1.015 nan 8.190 nan 0.000 0.480 242 Q N 1.987 121.984 119.800 0.327 0.000 2.354 242 Q HA 0.356 4.698 4.340 0.002 0.000 0.244 242 Q C -2.289 173.820 176.000 0.181 0.000 0.969 242 Q CA -1.606 54.335 55.803 0.231 0.000 0.885 242 Q CB 0.581 29.410 28.738 0.153 0.000 1.241 242 Q HN 0.677 nan 8.270 nan 0.000 0.461 243 P HA -0.183 nan 4.420 nan 0.000 0.258 243 P C -1.047 176.297 177.300 0.074 0.000 1.136 243 P CA 1.322 64.483 63.100 0.100 0.000 0.761 243 P CB 0.037 31.787 31.700 0.084 0.000 0.724 244 I N 3.402 124.003 120.570 0.050 0.000 2.339 244 I HA 0.235 4.406 4.170 0.002 0.000 0.290 244 I C 0.448 176.566 176.117 0.002 0.000 0.994 244 I CA -0.943 60.371 61.300 0.024 0.000 1.191 244 I CB 2.057 40.054 38.000 -0.005 0.000 1.343 244 I HN 0.060 nan 8.210 nan 0.000 0.458 245 V N 8.562 128.482 119.914 0.009 0.000 2.257 245 V HA 0.353 4.474 4.120 0.002 0.000 0.269 245 V C -0.005 176.103 176.094 0.023 0.000 1.040 245 V CA -0.480 61.825 62.300 0.009 0.000 0.813 245 V CB 0.721 32.550 31.823 0.010 0.000 1.065 245 V HN 0.536 nan 8.190 nan 0.000 0.457 246 L N 9.306 130.543 121.223 0.025 0.000 2.462 246 L HA 0.395 4.736 4.340 0.002 0.000 0.283 246 L C -1.562 175.369 176.870 0.101 0.000 1.166 246 L CA -1.433 53.449 54.840 0.070 0.000 0.964 246 L CB -0.237 41.848 42.059 0.044 0.000 1.294 246 L HN 0.448 nan 8.230 nan 0.000 0.449 247 P HA -0.002 nan 4.420 nan 0.000 0.269 247 P C -0.654 176.687 177.300 0.069 0.000 1.217 247 P CA -0.109 63.017 63.100 0.044 0.000 0.783 247 P CB 0.676 32.363 31.700 -0.022 0.000 0.898 248 E N 1.919 122.125 120.200 0.010 0.000 2.174 248 E HA 0.347 4.698 4.350 0.002 0.000 0.282 248 E C -0.048 176.488 176.600 -0.107 0.000 0.992 248 E CA -0.664 55.744 56.400 0.013 0.000 0.803 248 E CB 1.257 30.968 29.700 0.020 0.000 1.090 248 E HN 0.492 nan 8.360 nan 0.000 0.396 249 K N 1.542 121.836 120.400 -0.176 0.000 2.495 249 K HA 0.408 4.729 4.320 0.002 0.000 0.268 249 K C -0.501 175.970 176.600 -0.214 0.000 1.008 249 K CA -0.862 55.230 56.287 -0.326 0.000 0.882 249 K CB 1.382 33.484 32.500 -0.663 0.000 1.443 249 K HN -0.024 nan 8.250 nan 0.000 0.447 250 D N 0.540 120.825 120.400 -0.193 0.000 2.197 250 D HA 0.010 4.652 4.640 0.002 0.000 0.212 250 D C -0.028 176.218 176.300 -0.089 0.000 0.963 250 D CA 1.056 55.006 54.000 -0.083 0.000 0.864 250 D CB 0.205 40.966 40.800 -0.064 0.000 1.009 250 D HN 0.469 nan 8.370 nan 0.000 0.479 251 S N -0.246 115.328 115.700 -0.210 0.000 2.549 251 S HA 0.487 4.958 4.470 0.002 0.000 0.297 251 S C -0.863 173.513 174.600 -0.373 0.000 1.115 251 S CA -0.781 57.333 58.200 -0.145 0.000 1.059 251 S CB 1.397 64.544 63.200 -0.087 0.000 1.046 251 S HN 0.115 nan 8.310 nan 0.000 0.506 252 W N 1.466 122.758 121.300 -0.014 0.000 2.587 252 W HA 0.508 5.169 4.660 0.002 0.000 0.324 252 W C 0.561 177.072 176.519 -0.014 0.000 1.040 252 W CA -0.591 56.745 57.345 -0.015 0.000 1.222 252 W CB 1.435 30.886 29.460 -0.016 0.000 1.381 252 W HN 0.722 nan 8.180 nan 0.000 0.483 253 T N -1.998 112.668 114.554 0.186 0.000 2.936 253 T HA 0.307 4.658 4.350 0.002 0.000 0.282 253 T C 0.767 175.547 174.700 0.133 0.000 1.003 253 T CA -0.792 61.378 62.100 0.117 0.000 1.005 253 T CB 1.201 70.098 68.868 0.048 0.000 1.097 253 T HN 0.204 nan 8.240 nan 0.000 0.532 254 V N 1.256 121.217 119.914 0.079 0.000 2.490 254 V HA -0.148 3.974 4.120 0.002 0.000 0.250 254 V C 2.723 178.854 176.094 0.061 0.000 1.061 254 V CA 2.153 64.489 62.300 0.060 0.000 1.064 254 V CB -1.404 30.439 31.823 0.034 0.000 0.670 254 V HN 0.933 nan 8.190 nan 0.000 0.461 255 N N 0.732 119.467 118.700 0.059 0.000 2.080 255 N HA -0.169 4.572 4.740 0.002 0.000 0.189 255 N C 1.512 177.075 175.510 0.089 0.000 1.036 255 N CA 1.743 54.825 53.050 0.052 0.000 0.846 255 N CB -0.254 38.251 38.487 0.030 0.000 1.015 255 N HN 0.422 nan 8.380 nan 0.000 0.423 256 D N 0.033 120.517 120.400 0.141 0.000 2.133 256 D HA -0.140 4.501 4.640 0.002 0.000 0.195 256 D C 1.950 178.448 176.300 0.331 0.000 0.997 256 D CA 0.989 55.142 54.000 0.255 0.000 0.840 256 D CB -0.253 40.763 40.800 0.360 0.000 0.947 256 D HN 0.427 nan 8.370 nan 0.000 0.452 257 I N 0.477 121.195 120.570 0.247 0.000 2.406 257 I HA -0.207 3.964 4.170 0.002 0.000 0.249 257 I C 2.519 178.655 176.117 0.031 0.000 1.122 257 I CA 0.735 62.081 61.300 0.077 0.000 1.431 257 I CB -0.099 37.906 38.000 0.008 0.000 1.087 257 I HN -0.075 nan 8.210 nan 0.000 0.424 258 Q N 0.822 120.648 119.800 0.044 0.000 2.030 258 Q HA -0.263 4.078 4.340 0.002 0.000 0.204 258 Q C 2.201 178.217 176.000 0.026 0.000 0.986 258 Q CA 1.786 57.602 55.803 0.023 0.000 0.843 258 Q CB -0.093 28.657 28.738 0.021 0.000 0.904 258 Q HN 0.387 nan 8.270 nan 0.000 0.420 259 K N 0.398 120.825 120.400 0.046 0.000 2.152 259 K HA -0.141 4.180 4.320 0.002 0.000 0.206 259 K C 2.032 178.658 176.600 0.044 0.000 1.048 259 K CA 0.875 57.185 56.287 0.039 0.000 0.933 259 K CB -0.148 32.381 32.500 0.048 0.000 0.721 259 K HN 0.221 nan 8.250 nan 0.000 0.447 260 L N 0.727 121.986 121.223 0.060 0.000 2.005 260 L HA -0.170 4.171 4.340 0.002 0.000 0.207 260 L C 2.096 178.962 176.870 -0.006 0.000 1.072 260 L CA 1.286 56.146 54.840 0.033 0.000 0.744 260 L CB -0.277 41.770 42.059 -0.019 0.000 0.895 260 L HN 0.004 nan 8.230 nan 0.000 0.433 261 V N 0.530 120.431 119.914 -0.022 0.000 2.317 261 V HA -0.293 3.828 4.120 0.002 0.000 0.251 261 V C 2.693 178.797 176.094 0.017 0.000 1.065 261 V CA 2.028 64.317 62.300 -0.019 0.000 1.049 261 V CB -1.466 30.345 31.823 -0.019 0.000 0.651 261 V HN 0.680 nan 8.190 nan 0.000 0.450 262 G N -0.575 108.240 108.800 0.025 0.000 2.421 262 G HA2 -0.264 3.698 3.960 0.002 0.000 0.216 262 G HA3 -0.264 3.698 3.960 0.002 0.000 0.216 262 G C 1.659 176.610 174.900 0.084 0.000 1.171 262 G CA 0.989 46.117 45.100 0.046 0.000 0.775 262 G HN 0.472 nan 8.290 nan 0.000 0.543 263 K N -0.149 120.286 120.400 0.059 0.000 2.057 263 K HA 0.071 4.392 4.320 0.002 0.000 0.207 263 K C 2.498 179.168 176.600 0.117 0.000 1.049 263 K CA 0.753 57.093 56.287 0.088 0.000 0.931 263 K CB -0.262 32.265 32.500 0.045 0.000 0.714 263 K HN 0.274 nan 8.250 nan 0.000 0.440 264 L N 0.834 122.091 121.223 0.056 0.000 2.005 264 L HA -0.212 4.129 4.340 0.002 0.000 0.207 264 L C 2.002 178.910 176.870 0.064 0.000 1.072 264 L CA 1.003 55.859 54.840 0.027 0.000 0.744 264 L CB -0.627 41.422 42.059 -0.017 0.000 0.895 264 L HN 0.207 nan 8.230 nan 0.000 0.433 265 N N -0.223 118.525 118.700 0.080 0.000 2.060 265 N HA -0.297 4.444 4.740 0.002 0.000 0.195 265 N C 1.486 177.085 175.510 0.148 0.000 1.028 265 N CA 1.700 54.810 53.050 0.102 0.000 0.861 265 N CB -0.549 38.004 38.487 0.109 0.000 1.029 265 N HN 0.513 nan 8.380 nan 0.000 0.428 266 W N 1.700 123.008 121.300 0.014 0.000 2.338 266 W HA -0.140 4.521 4.660 0.002 0.000 0.304 266 W C 1.943 178.501 176.519 0.066 0.000 1.212 266 W CA 1.793 59.148 57.345 0.017 0.000 1.264 266 W CB -0.197 29.243 29.460 -0.034 0.000 1.142 266 W HN 0.082 nan 8.180 nan 0.000 0.512 267 A N 0.464 123.338 122.820 0.090 0.000 2.014 267 A HA -0.181 4.140 4.320 0.002 0.000 0.218 267 A C 1.912 179.556 177.584 0.101 0.000 1.163 267 A CA 1.819 53.903 52.037 0.079 0.000 0.652 267 A CB -1.198 17.815 19.000 0.022 0.000 0.808 267 A HN 0.338 nan 8.150 nan 0.000 0.449 268 S N -0.369 115.354 115.700 0.039 0.000 2.595 268 S HA -0.124 4.347 4.470 0.002 0.000 0.235 268 S C 1.443 176.039 174.600 -0.007 0.000 0.974 268 S CA 0.939 59.159 58.200 0.034 0.000 0.942 268 S CB -0.481 62.728 63.200 0.014 0.000 0.766 268 S HN 0.688 nan 8.310 nan 0.000 0.536 269 Q N -0.474 119.311 119.800 -0.026 0.000 2.230 269 Q HA 0.162 4.504 4.340 0.002 0.000 0.202 269 Q C 1.459 177.513 176.000 0.090 0.000 0.963 269 Q CA 1.114 56.936 55.803 0.032 0.000 0.866 269 Q CB -0.051 28.721 28.738 0.056 0.000 0.931 269 Q HN 0.664 nan 8.270 nan 0.000 0.452 270 I N -2.356 118.220 120.570 0.009 0.000 4.864 270 I HA 0.047 4.218 4.170 0.002 0.000 0.337 270 I C -0.827 175.095 176.117 -0.325 0.000 1.283 270 I CA -0.134 61.063 61.300 -0.171 0.000 1.350 270 I CB 0.949 38.703 38.000 -0.410 0.000 1.412 270 I HN -0.103 nan 8.210 nan 0.000 0.487 271 Y N 5.297 125.525 120.300 -0.120 0.000 2.600 271 Y HA 0.382 4.934 4.550 0.003 0.000 0.351 271 Y C -1.987 173.851 175.900 -0.103 0.000 1.042 271 Y CA -2.585 55.447 58.100 -0.114 0.000 1.333 271 Y CB -0.266 38.136 38.460 -0.096 0.000 1.172 271 Y HN 0.087 nan 8.280 nan 0.000 0.517 272 P HA 0.045 nan 4.420 nan 0.000 0.267 272 P C 0.904 178.199 177.300 -0.009 0.000 1.200 272 P CA 1.124 64.197 63.100 -0.045 0.000 0.772 272 P CB 1.353 33.008 31.700 -0.076 0.000 0.855 273 G N 1.815 110.602 108.800 -0.023 0.000 2.234 273 G HA2 -0.201 3.760 3.960 0.002 0.000 0.235 273 G HA3 -0.201 3.760 3.960 0.002 0.000 0.235 273 G C 0.314 175.202 174.900 -0.021 0.000 0.997 273 G CA -0.340 44.746 45.100 -0.023 0.000 0.623 273 G HN 0.502 nan 8.290 nan 0.000 0.514 274 I N 1.930 122.496 120.570 -0.008 0.000 2.741 274 I HA 0.155 4.326 4.170 0.002 0.000 0.288 274 I C 0.817 176.916 176.117 -0.030 0.000 1.192 274 I CA 0.949 62.236 61.300 -0.021 0.000 1.426 274 I CB 0.347 38.342 38.000 -0.009 0.000 1.367 274 I HN 0.164 nan 8.210 nan 0.000 0.563 275 K N 4.885 125.258 120.400 -0.045 0.000 2.295 275 K HA 0.652 4.974 4.320 0.002 0.000 0.239 275 K C 0.012 176.577 176.600 -0.057 0.000 0.991 275 K CA -0.677 55.580 56.287 -0.050 0.000 0.845 275 K CB 2.864 35.329 32.500 -0.059 0.000 1.197 275 K HN 0.321 nan 8.250 nan 0.000 0.441 276 V N 0.454 120.333 119.914 -0.058 0.000 3.487 276 V HA 0.004 4.126 4.120 0.002 0.000 0.263 276 V C 1.505 177.560 176.094 -0.065 0.000 1.722 276 V CA -0.008 62.256 62.300 -0.061 0.000 1.066 276 V CB 0.435 32.234 31.823 -0.040 0.000 0.905 276 V HN 0.709 nan 8.190 nan 0.000 0.387 277 R N 0.209 120.671 120.500 -0.064 0.000 2.090 277 R HA -0.107 4.234 4.340 0.002 0.000 0.228 277 R C 2.111 178.370 176.300 -0.068 0.000 1.110 277 R CA 1.383 57.445 56.100 -0.063 0.000 0.973 277 R CB 0.126 30.388 30.300 -0.064 0.000 0.869 277 R HN 0.358 nan 8.270 nan 0.000 0.440 278 Q N 0.653 120.408 119.800 -0.075 0.000 2.112 278 Q HA -0.152 4.189 4.340 0.002 0.000 0.206 278 Q C 2.084 178.030 176.000 -0.090 0.000 0.987 278 Q CA 1.154 56.909 55.803 -0.079 0.000 0.858 278 Q CB -0.320 28.367 28.738 -0.085 0.000 0.905 278 Q HN 0.307 nan 8.270 nan 0.000 0.420 279 L N -0.575 120.584 121.223 -0.106 0.000 2.083 279 L HA -0.203 4.139 4.340 0.002 0.000 0.209 279 L C 2.457 179.271 176.870 -0.092 0.000 1.083 279 L CA 1.142 55.906 54.840 -0.127 0.000 0.752 279 L CB -1.355 40.614 42.059 -0.151 0.000 0.899 279 L HN 0.296 nan 8.230 nan 0.000 0.433 280 C N -0.022 119.235 119.300 -0.071 0.000 2.476 280 C HA -0.122 4.339 4.460 0.002 0.000 0.278 280 C C 2.744 177.706 174.990 -0.046 0.000 1.274 280 C CA 0.224 59.210 59.018 -0.053 0.000 1.713 280 C CB -0.450 27.263 27.740 -0.045 0.000 2.039 280 C HN 0.494 nan 8.230 nan 0.000 0.484 281 K N 0.966 121.337 120.400 -0.049 0.000 2.052 281 K HA -0.248 4.073 4.320 0.002 0.000 0.215 281 K C 1.664 178.241 176.600 -0.038 0.000 1.053 281 K CA 1.455 57.716 56.287 -0.042 0.000 0.934 281 K CB -0.674 31.799 32.500 -0.045 0.000 0.717 281 K HN 0.490 nan 8.250 nan 0.000 0.450 282 L N 0.984 122.178 121.223 -0.047 0.000 2.456 282 L HA -0.198 4.144 4.340 0.002 0.000 0.225 282 L C 2.123 178.977 176.870 -0.027 0.000 1.142 282 L CA 0.799 55.615 54.840 -0.041 0.000 0.796 282 L CB -0.322 41.701 42.059 -0.060 0.000 0.920 282 L HN 0.266 nan 8.230 nan 0.000 0.446 283 L N -0.800 120.407 121.223 -0.027 0.000 2.513 283 L HA 0.029 4.370 4.340 0.002 0.000 0.222 283 L C 1.430 178.293 176.870 -0.012 0.000 1.096 283 L CA -0.216 54.614 54.840 -0.016 0.000 0.857 283 L CB 0.012 42.060 42.059 -0.017 0.000 1.026 283 L HN 0.303 nan 8.230 nan 0.000 0.469 284 R N 0.402 120.893 120.500 -0.015 0.000 2.707 284 R HA 0.322 4.664 4.340 0.002 0.000 0.270 284 R C 0.696 176.991 176.300 -0.008 0.000 1.083 284 R CA 0.394 56.487 56.100 -0.012 0.000 1.182 284 R CB -0.087 30.204 30.300 -0.015 0.000 1.084 284 R HN 0.066 nan 8.270 nan 0.000 0.528 285 G N 1.239 110.036 108.800 -0.006 0.000 2.334 285 G HA2 -0.260 3.702 3.960 0.002 0.000 0.279 285 G HA3 -0.260 3.702 3.960 0.002 0.000 0.279 285 G C -0.285 174.614 174.900 -0.002 0.000 0.918 285 G CA 0.795 45.892 45.100 -0.004 0.000 1.314 285 G HN 0.753 nan 8.290 nan 0.000 0.463 286 T N -0.214 114.340 114.554 -0.001 0.000 2.867 286 T HA 0.550 4.902 4.350 0.002 0.000 0.282 286 T C 1.205 175.907 174.700 0.003 0.000 1.000 286 T CA -0.489 61.612 62.100 0.001 0.000 1.042 286 T CB 0.897 69.766 68.868 0.001 0.000 0.973 286 T HN 0.474 nan 8.240 nan 0.000 0.465 287 K N 1.392 121.795 120.400 0.005 0.000 2.948 287 K HA 0.687 5.009 4.320 0.002 0.000 0.323 287 K C 0.680 177.284 176.600 0.006 0.000 1.015 287 K CA -0.313 55.977 56.287 0.005 0.000 1.117 287 K CB -0.071 32.433 32.500 0.007 0.000 1.264 287 K HN 0.703 nan 8.250 nan 0.000 0.486 288 A N 0.329 123.152 122.820 0.006 0.000 2.366 288 A HA 0.073 4.394 4.320 0.002 0.000 0.250 288 A C 1.137 178.726 177.584 0.009 0.000 1.099 288 A CA 0.064 52.104 52.037 0.006 0.000 0.794 288 A CB -0.293 18.709 19.000 0.004 0.000 1.056 288 A HN 0.622 nan 8.150 nan 0.000 0.499 289 L N -0.168 121.059 121.223 0.008 0.000 2.156 289 L HA -0.104 4.238 4.340 0.002 0.000 0.208 289 L C 2.551 179.430 176.870 0.014 0.000 1.095 289 L CA 1.867 56.714 54.840 0.011 0.000 0.770 289 L CB -0.400 41.663 42.059 0.006 0.000 0.914 289 L HN 1.008 nan 8.230 nan 0.000 0.439 290 T N -3.334 111.224 114.554 0.008 0.000 3.113 290 T HA -0.087 4.264 4.350 0.002 0.000 0.256 290 T C 0.719 175.425 174.700 0.010 0.000 1.131 290 T CA -0.205 61.898 62.100 0.005 0.000 1.074 290 T CB -0.251 68.616 68.868 -0.002 0.000 0.944 290 T HN 0.265 nan 8.240 nan 0.000 0.516 291 E N 1.496 121.705 120.200 0.015 0.000 2.384 291 E HA 0.241 4.592 4.350 0.002 0.000 0.266 291 E C -0.853 175.768 176.600 0.034 0.000 1.012 291 E CA -0.439 55.973 56.400 0.020 0.000 0.901 291 E CB 0.643 30.354 29.700 0.018 0.000 0.967 291 E HN 0.069 nan 8.360 nan 0.000 0.435 292 V N 6.566 126.500 119.914 0.034 0.000 2.406 292 V HA 0.180 4.301 4.120 0.002 0.000 0.272 292 V C 0.031 176.164 176.094 0.064 0.000 1.043 292 V CA -0.588 61.745 62.300 0.054 0.000 0.915 292 V CB 0.936 32.782 31.823 0.037 0.000 0.988 292 V HN 0.607 nan 8.190 nan 0.000 0.466 293 I N 7.638 128.265 120.570 0.095 0.000 2.312 293 I HA 0.346 4.517 4.170 0.002 0.000 0.290 293 I C -2.138 174.032 176.117 0.088 0.000 1.008 293 I CA -2.486 58.857 61.300 0.072 0.000 1.226 293 I CB 1.457 39.486 38.000 0.049 0.000 1.371 293 I HN 0.397 nan 8.210 nan 0.000 0.468 294 P HA 0.087 nan 4.420 nan 0.000 0.261 294 P C -0.172 177.149 177.300 0.034 0.000 1.203 294 P CA -0.080 63.055 63.100 0.058 0.000 0.767 294 P CB 0.505 32.226 31.700 0.034 0.000 0.785 295 L N 3.159 124.405 121.223 0.039 0.000 2.534 295 L HA 0.022 4.363 4.340 0.002 0.000 0.271 295 L C 1.476 178.329 176.870 -0.027 0.000 1.178 295 L CA 0.380 55.201 54.840 -0.030 0.000 0.907 295 L CB -0.383 41.635 42.059 -0.069 0.000 1.164 295 L HN 0.381 nan 8.230 nan 0.000 0.482 296 T N 2.523 117.051 114.554 -0.044 0.000 2.854 296 T HA -0.114 4.237 4.350 0.002 0.000 0.336 296 T C 1.312 175.988 174.700 -0.040 0.000 1.095 296 T CA 0.132 62.209 62.100 -0.039 0.000 1.118 296 T CB 0.664 69.503 68.868 -0.049 0.000 1.025 296 T HN 0.687 nan 8.240 nan 0.000 0.549 297 E N 0.949 121.130 120.200 -0.031 0.000 2.047 297 E HA -0.151 4.201 4.350 0.002 0.000 0.191 297 E C 1.841 178.417 176.600 -0.041 0.000 0.987 297 E CA 1.221 57.603 56.400 -0.030 0.000 0.799 297 E CB 0.106 29.793 29.700 -0.022 0.000 0.752 297 E HN 0.599 nan 8.360 nan 0.000 0.449 298 E N 0.986 121.160 120.200 -0.044 0.000 2.038 298 E HA -0.203 4.148 4.350 0.002 0.000 0.195 298 E C 1.931 178.491 176.600 -0.067 0.000 1.000 298 E CA 1.308 57.677 56.400 -0.052 0.000 0.803 298 E CB -0.689 28.981 29.700 -0.051 0.000 0.750 298 E HN 0.327 nan 8.360 nan 0.000 0.448 299 A N 1.655 124.429 122.820 -0.076 0.000 1.903 299 A HA -0.323 3.998 4.320 0.002 0.000 0.219 299 A C 2.100 179.614 177.584 -0.117 0.000 1.191 299 A CA 2.063 54.037 52.037 -0.105 0.000 0.638 299 A CB -0.604 18.326 19.000 -0.117 0.000 0.823 299 A HN 0.220 nan 8.150 nan 0.000 0.451 300 E N -0.349 119.795 120.200 -0.093 0.000 2.110 300 E HA -0.166 4.185 4.350 0.002 0.000 0.193 300 E C 2.085 178.644 176.600 -0.068 0.000 0.988 300 E CA 1.158 57.509 56.400 -0.081 0.000 0.804 300 E CB -0.377 29.296 29.700 -0.045 0.000 0.745 300 E HN 0.686 nan 8.360 nan 0.000 0.458 301 L N 1.265 122.452 121.223 -0.060 0.000 2.012 301 L HA -0.225 4.117 4.340 0.002 0.000 0.210 301 L C 2.483 179.314 176.870 -0.064 0.000 1.073 301 L CA 1.367 56.175 54.840 -0.053 0.000 0.748 301 L CB -0.460 41.571 42.059 -0.047 0.000 0.891 301 L HN 0.098 nan 8.230 nan 0.000 0.431 302 E N 0.151 120.304 120.200 -0.078 0.000 2.026 302 E HA -0.325 4.026 4.350 0.002 0.000 0.206 302 E C 2.270 178.812 176.600 -0.097 0.000 1.028 302 E CA 1.652 57.999 56.400 -0.088 0.000 0.845 302 E CB -0.524 29.115 29.700 -0.101 0.000 0.772 302 E HN 0.416 nan 8.360 nan 0.000 0.462 303 L N 0.364 121.512 121.223 -0.125 0.000 2.151 303 L HA -0.306 4.035 4.340 0.002 0.000 0.215 303 L C 2.334 179.156 176.870 -0.080 0.000 1.084 303 L CA 1.389 56.150 54.840 -0.132 0.000 0.764 303 L CB -0.270 41.682 42.059 -0.177 0.000 0.891 303 L HN 0.168 nan 8.230 nan 0.000 0.435 304 A N -0.858 121.924 122.820 -0.063 0.000 1.850 304 A HA -0.225 4.096 4.320 0.002 0.000 0.212 304 A C 2.106 179.661 177.584 -0.048 0.000 1.208 304 A CA 1.193 53.204 52.037 -0.044 0.000 0.609 304 A CB -0.599 18.380 19.000 -0.035 0.000 0.860 304 A HN 0.445 nan 8.150 nan 0.000 0.448 305 E N -0.134 120.035 120.200 -0.051 0.000 2.273 305 E HA -0.237 4.115 4.350 0.002 0.000 0.198 305 E C 1.495 178.061 176.600 -0.057 0.000 1.002 305 E CA 1.253 57.623 56.400 -0.050 0.000 0.828 305 E CB -0.066 29.604 29.700 -0.051 0.000 0.747 305 E HN 0.524 nan 8.360 nan 0.000 0.491 306 N N 0.239 118.898 118.700 -0.068 0.000 2.207 306 N HA -0.061 4.681 4.740 0.002 0.000 0.182 306 N C 1.547 177.002 175.510 -0.091 0.000 1.020 306 N CA 0.867 53.868 53.050 -0.082 0.000 0.858 306 N CB -0.081 38.351 38.487 -0.092 0.000 0.991 306 N HN 0.188 nan 8.380 nan 0.000 0.427 307 R N 0.585 121.042 120.500 -0.072 0.000 2.148 307 R HA -0.066 4.275 4.340 0.002 0.000 0.227 307 R C 1.787 178.050 176.300 -0.062 0.000 1.103 307 R CA 0.800 56.861 56.100 -0.066 0.000 0.983 307 R CB -0.120 30.158 30.300 -0.037 0.000 0.874 307 R HN 0.238 nan 8.270 nan 0.000 0.451 308 E N 1.883 122.052 120.200 -0.051 0.000 2.023 308 E HA -0.179 4.172 4.350 0.002 0.000 0.196 308 E C 1.820 178.397 176.600 -0.039 0.000 1.003 308 E CA 1.551 57.928 56.400 -0.039 0.000 0.809 308 E CB -0.197 29.482 29.700 -0.035 0.000 0.755 308 E HN 0.278 nan 8.360 nan 0.000 0.449 309 I N 0.304 120.847 120.570 -0.045 0.000 2.163 309 I HA -0.280 3.891 4.170 0.002 0.000 0.243 309 I C 2.385 178.466 176.117 -0.061 0.000 1.085 309 I CA 1.145 62.432 61.300 -0.021 0.000 1.347 309 I CB -0.435 37.555 38.000 -0.018 0.000 1.044 309 I HN 0.177 nan 8.210 nan 0.000 0.408 310 L N 0.520 121.628 121.223 -0.193 0.000 2.395 310 L HA -0.046 4.295 4.340 0.002 0.000 0.218 310 L C 1.238 178.020 176.870 -0.147 0.000 1.130 310 L CA 0.302 54.934 54.840 -0.346 0.000 0.826 310 L CB -0.314 41.533 42.059 -0.354 0.000 0.941 310 L HN 0.129 nan 8.230 nan 0.000 0.451 311 K N 2.379 122.736 120.400 -0.072 0.000 2.395 311 K HA -0.048 4.273 4.320 0.002 0.000 0.283 311 K C 0.048 176.647 176.600 -0.002 0.000 1.068 311 K CA 0.270 56.538 56.287 -0.032 0.000 1.039 311 K CB 0.127 32.613 32.500 -0.024 0.000 0.924 311 K HN 0.054 nan 8.250 nan 0.000 0.468 312 E N 3.171 123.375 120.200 0.007 0.000 7.548 312 E HA -0.116 4.235 4.350 0.002 0.000 0.443 312 E C -2.724 173.908 176.600 0.054 0.000 0.387 312 E CA -0.294 56.118 56.400 0.020 0.000 0.714 312 E CB -0.601 29.105 29.700 0.009 0.000 0.961 312 E HN 0.404 nan 8.360 nan 0.000 0.264 313 P HA 0.254 nan 4.420 nan 0.000 0.271 313 P C -0.539 176.641 177.300 -0.201 0.000 1.218 313 P CA -0.465 62.608 63.100 -0.046 0.000 0.780 313 P CB 0.748 32.359 31.700 -0.147 0.000 0.901 314 V N 3.466 123.106 119.914 -0.457 0.000 2.715 314 V HA 0.412 4.533 4.120 0.002 0.000 0.310 314 V C -0.064 175.520 176.094 -0.850 0.000 1.054 314 V CA -0.546 61.364 62.300 -0.650 0.000 0.928 314 V CB 1.664 32.949 31.823 -0.897 0.000 1.007 314 V HN 0.607 nan 8.190 nan 0.000 0.437 315 H N 1.062 119.843 119.070 -0.481 0.000 2.834 315 H HA 0.680 5.239 4.556 0.005 0.000 0.369 315 H C 0.024 174.920 175.328 -0.719 0.000 1.174 315 H CA -0.216 55.485 56.048 -0.579 0.000 1.165 315 H CB 2.518 32.017 29.762 -0.440 0.000 1.820 315 H HN 0.863 nan 8.280 nan 0.000 0.558 316 G N 0.497 108.683 108.800 -1.024 0.000 2.432 316 G HA2 0.492 4.453 3.960 0.002 0.000 0.331 316 G HA3 0.492 4.453 3.960 0.002 0.000 0.331 316 G C -0.115 174.458 174.900 -0.546 0.000 1.170 316 G CA -0.510 44.019 45.100 -0.952 0.000 0.943 316 G HN 0.462 nan 8.290 nan 0.000 0.483 317 V N -0.468 119.383 119.914 -0.104 0.000 2.973 317 V HA 0.696 4.817 4.120 0.002 0.000 0.314 317 V C -0.240 175.953 176.094 0.166 0.000 1.066 317 V CA -1.169 61.117 62.300 -0.025 0.000 1.021 317 V CB 0.945 32.793 31.823 0.041 0.000 1.076 317 V HN 0.577 nan 8.190 nan 0.000 0.462 318 Y N 0.927 121.420 120.300 0.321 0.000 2.378 318 Y HA 0.523 5.072 4.550 -0.001 0.000 0.351 318 Y C 0.042 176.134 175.900 0.320 0.000 1.351 318 Y CA -0.121 58.171 58.100 0.320 0.000 1.616 318 Y CB 0.334 38.924 38.460 0.216 0.000 1.622 318 Y HN 0.796 nan 8.280 nan 0.000 0.568 319 Y N 0.678 121.203 120.300 0.376 0.000 2.487 319 Y HA 0.429 4.982 4.550 0.004 0.000 0.337 319 Y C -1.142 174.852 175.900 0.157 0.000 1.076 319 Y CA -1.803 56.451 58.100 0.257 0.000 1.115 319 Y CB 1.509 40.203 38.460 0.390 0.000 1.235 319 Y HN 0.530 nan 8.280 nan 0.000 0.468 320 D N 7.010 126.949 120.400 -0.768 0.000 2.346 320 D HA 0.290 4.931 4.640 0.002 0.000 0.255 320 D C -2.254 173.539 176.300 -0.845 0.000 1.276 320 D CA -2.366 51.281 54.000 -0.589 0.000 0.941 320 D CB 1.658 42.316 40.800 -0.237 0.000 1.199 320 D HN 0.388 nan 8.370 nan 0.000 0.537 321 P HA -0.157 nan 4.420 nan 0.000 0.229 321 P C 0.979 178.152 177.300 -0.212 0.000 1.150 321 P CA 0.772 63.569 63.100 -0.504 0.000 0.765 321 P CB 0.355 31.956 31.700 -0.165 0.000 0.783 322 S N -1.126 114.446 115.700 -0.213 0.000 2.398 322 S HA 0.039 4.510 4.470 0.002 0.000 0.220 322 S C 1.172 175.719 174.600 -0.088 0.000 1.046 322 S CA -0.034 58.100 58.200 -0.109 0.000 0.953 322 S CB -0.549 62.596 63.200 -0.092 0.000 0.856 322 S HN 0.064 nan 8.310 nan 0.000 0.506 323 K N 1.414 121.749 120.400 -0.108 0.000 2.143 323 K HA 0.253 4.575 4.320 0.002 0.000 0.239 323 K C -0.453 176.105 176.600 -0.070 0.000 1.048 323 K CA -0.353 55.886 56.287 -0.079 0.000 0.867 323 K CB 0.029 32.483 32.500 -0.077 0.000 1.088 323 K HN 0.282 nan 8.250 nan 0.000 0.510 324 D N 0.258 120.618 120.400 -0.067 0.000 2.466 324 D HA 0.309 4.951 4.640 0.002 0.000 0.262 324 D C -0.437 175.778 176.300 -0.141 0.000 1.177 324 D CA -0.318 53.631 54.000 -0.086 0.000 1.035 324 D CB 0.776 41.524 40.800 -0.087 0.000 1.105 324 D HN 0.164 nan 8.370 nan 0.000 0.551 325 L N 1.813 122.905 121.223 -0.219 0.000 2.305 325 L HA 0.357 4.698 4.340 0.002 0.000 0.284 325 L C -0.623 176.001 176.870 -0.410 0.000 1.013 325 L CA -0.691 53.922 54.840 -0.379 0.000 0.819 325 L CB 1.249 43.009 42.059 -0.498 0.000 1.227 325 L HN 0.129 nan 8.230 nan 0.000 0.417 326 I N 3.005 123.261 120.570 -0.524 0.000 2.433 326 I HA 0.577 4.749 4.170 0.002 0.000 0.292 326 I C 0.171 175.855 176.117 -0.721 0.000 1.001 326 I CA -0.577 60.364 61.300 -0.598 0.000 1.119 326 I CB 1.749 39.365 38.000 -0.639 0.000 1.289 326 I HN 0.533 nan 8.210 nan 0.000 0.438 327 A N 5.889 128.369 122.820 -0.567 0.000 2.343 327 A HA 0.731 5.052 4.320 0.002 0.000 0.316 327 A C -0.485 177.007 177.584 -0.154 0.000 1.104 327 A CA -0.579 51.219 52.037 -0.397 0.000 0.768 327 A CB 1.236 19.914 19.000 -0.536 0.000 1.213 327 A HN 0.743 nan 8.150 nan 0.000 0.456 328 E N 1.693 121.894 120.200 0.002 0.000 2.199 328 E HA 0.582 4.933 4.350 0.002 0.000 0.269 328 E C -1.147 175.556 176.600 0.172 0.000 0.899 328 E CA -0.401 56.066 56.400 0.112 0.000 0.772 328 E CB 2.229 32.026 29.700 0.161 0.000 1.155 328 E HN 0.637 nan 8.360 nan 0.000 0.408 329 I N 2.154 122.821 120.570 0.161 0.000 2.562 329 I HA 0.270 4.442 4.170 0.002 0.000 0.301 329 I C -0.594 175.641 176.117 0.196 0.000 1.003 329 I CA -0.931 60.493 61.300 0.205 0.000 1.127 329 I CB 1.732 39.823 38.000 0.152 0.000 1.304 329 I HN 0.339 nan 8.210 nan 0.000 0.446 330 Q N 3.736 123.675 119.800 0.231 0.000 2.365 330 Q HA 0.390 4.731 4.340 0.002 0.000 0.269 330 Q C -0.798 175.323 176.000 0.201 0.000 1.061 330 Q CA -0.874 55.035 55.803 0.177 0.000 0.816 330 Q CB 2.208 30.990 28.738 0.073 0.000 1.325 330 Q HN 0.329 nan 8.270 nan 0.000 0.446 331 K N 1.485 121.915 120.400 0.049 0.000 2.339 331 K HA 0.069 4.390 4.320 0.002 0.000 0.286 331 K C 0.051 176.458 176.600 -0.322 0.000 1.050 331 K CA 0.326 56.331 56.287 -0.470 0.000 0.956 331 K CB 0.581 32.721 32.500 -0.599 0.000 0.990 331 K HN 0.660 nan 8.250 nan 0.000 0.475 332 Q N 2.316 121.888 119.800 -0.380 0.000 2.247 332 Q HA 0.172 4.514 4.340 0.002 0.000 0.211 332 Q C 0.055 175.914 176.000 -0.235 0.000 0.861 332 Q CA 0.203 55.873 55.803 -0.221 0.000 0.949 332 Q CB 1.051 29.704 28.738 -0.142 0.000 1.115 332 Q HN 1.028 nan 8.270 nan 0.000 0.507 333 G N 0.408 109.004 108.800 -0.340 0.000 2.302 333 G HA2 -0.149 3.813 3.960 0.002 0.000 0.276 333 G HA3 -0.149 3.813 3.960 0.002 0.000 0.276 333 G C -1.438 173.293 174.900 -0.281 0.000 1.316 333 G CA -1.119 43.829 45.100 -0.255 0.000 0.988 333 G HN 0.121 nan 8.290 nan 0.000 0.479 334 Q N 0.726 120.413 119.800 -0.188 0.000 2.413 334 Q HA 0.340 4.681 4.340 0.002 0.000 0.298 334 Q C 1.464 177.375 176.000 -0.148 0.000 1.186 334 Q CA 1.265 56.976 55.803 -0.152 0.000 1.014 334 Q CB -0.175 28.498 28.738 -0.108 0.000 1.130 334 Q HN 2.186 nan 8.270 nan 0.000 0.410 335 G N 3.219 111.935 108.800 -0.141 0.000 2.402 335 G HA2 -0.342 3.619 3.960 0.002 0.000 0.300 335 G HA3 -0.342 3.619 3.960 0.002 0.000 0.300 335 G C -0.107 174.745 174.900 -0.080 0.000 0.987 335 G CA 0.420 45.507 45.100 -0.021 0.000 0.881 335 G HN 0.603 nan 8.290 nan 0.000 0.512 336 Q N -1.393 118.202 119.800 -0.341 0.000 2.331 336 Q HA 0.605 4.947 4.340 0.002 0.000 0.267 336 Q C -0.735 174.994 176.000 -0.452 0.000 1.006 336 Q CA -0.865 54.796 55.803 -0.236 0.000 0.818 336 Q CB 1.288 29.938 28.738 -0.148 0.000 1.276 336 Q HN 0.397 nan 8.270 nan 0.000 0.450 337 W N 0.617 121.978 121.300 0.101 0.000 2.882 337 W HA 0.668 5.329 4.660 0.002 0.000 0.345 337 W C -0.257 176.367 176.519 0.175 0.000 1.125 337 W CA -0.683 56.749 57.345 0.144 0.000 1.167 337 W CB 2.073 31.659 29.460 0.210 0.000 1.431 337 W HN 0.342 nan 8.180 nan 0.000 0.543 338 T N 1.337 116.135 114.554 0.407 0.000 2.956 338 T HA 0.656 5.007 4.350 0.002 0.000 0.312 338 T C -1.743 173.134 174.700 0.295 0.000 1.151 338 T CA -0.493 61.759 62.100 0.253 0.000 1.024 338 T CB 0.739 69.664 68.868 0.095 0.000 1.140 338 T HN 0.416 nan 8.240 nan 0.000 0.473 339 Y N 1.267 121.640 120.300 0.122 0.000 2.655 339 Y HA 0.875 5.426 4.550 0.002 0.000 0.336 339 Y C -1.426 174.521 175.900 0.079 0.000 1.154 339 Y CA -1.223 56.936 58.100 0.099 0.000 1.055 339 Y CB 1.297 39.816 38.460 0.098 0.000 1.295 339 Y HN 0.548 nan 8.280 nan 0.000 0.465 340 Q N 1.643 121.568 119.800 0.209 0.000 2.377 340 Q HA 0.723 5.065 4.340 0.002 0.000 0.279 340 Q C -1.588 174.496 176.000 0.140 0.000 1.049 340 Q CA -0.559 55.322 55.803 0.129 0.000 0.825 340 Q CB 3.377 32.205 28.738 0.150 0.000 1.401 340 Q HN 0.721 nan 8.270 nan 0.000 0.404 341 I N 2.235 122.867 120.570 0.104 0.000 2.582 341 I HA 0.701 4.873 4.170 0.002 0.000 0.292 341 I C -1.107 174.996 176.117 -0.022 0.000 1.066 341 I CA -1.188 60.055 61.300 -0.096 0.000 1.053 341 I CB 1.261 39.233 38.000 -0.047 0.000 1.241 341 I HN 0.697 nan 8.210 nan 0.000 0.421 342 Y N 2.528 122.784 120.300 -0.073 0.000 2.750 342 Y HA 0.445 4.996 4.550 0.002 0.000 0.335 342 Y C -0.435 175.399 175.900 -0.111 0.000 1.252 342 Y CA -0.992 57.076 58.100 -0.054 0.000 1.064 342 Y CB 1.025 39.494 38.460 0.015 0.000 1.321 342 Y HN 0.486 nan 8.280 nan 0.000 0.451 343 Q N 0.072 120.017 119.800 0.241 0.000 2.369 343 Q HA 0.165 4.506 4.340 0.002 0.000 0.254 343 Q C -0.628 175.470 176.000 0.162 0.000 0.858 343 Q CA 0.317 56.177 55.803 0.096 0.000 0.961 343 Q CB 1.628 30.371 28.738 0.009 0.000 1.119 343 Q HN 0.715 nan 8.270 nan 0.000 0.538 344 E N 1.717 122.010 120.200 0.155 0.000 2.241 344 E HA 0.254 4.605 4.350 0.002 0.000 0.263 344 E C -2.575 173.842 176.600 -0.305 0.000 0.882 344 E CA -2.441 53.939 56.400 -0.033 0.000 0.769 344 E CB 1.456 31.120 29.700 -0.060 0.000 1.185 344 E HN -0.254 nan 8.360 nan 0.000 0.415 345 P HA -0.165 nan 4.420 nan 0.000 0.207 345 P C -0.900 175.796 177.300 -1.007 0.000 0.945 345 P CA 1.021 63.375 63.100 -1.242 0.000 1.033 345 P CB -0.381 30.698 31.700 -1.036 0.000 1.023 346 F N -0.115 119.291 119.950 -0.907 0.000 1.885 346 F HA -0.163 4.365 4.527 0.002 0.000 0.376 346 F C 0.642 176.271 175.800 -0.284 0.000 0.551 346 F CA -0.167 57.520 58.000 -0.523 0.000 2.130 346 F CB -1.645 37.155 39.000 -0.332 0.000 2.861 346 F HN 0.225 nan 8.300 nan 0.000 0.243 347 K N 2.529 122.887 120.400 -0.071 0.000 2.184 347 K HA 0.265 4.586 4.320 0.002 0.000 0.259 347 K C 0.200 176.841 176.600 0.069 0.000 1.119 347 K CA -0.292 55.986 56.287 -0.014 0.000 0.991 347 K CB 0.102 32.590 32.500 -0.020 0.000 1.522 347 K HN 0.044 nan 8.250 nan 0.000 0.405 348 N N 2.078 120.824 118.700 0.077 0.000 2.412 348 N HA -0.041 4.700 4.740 0.002 0.000 0.254 348 N C 1.197 176.795 175.510 0.147 0.000 1.232 348 N CA 0.040 53.180 53.050 0.150 0.000 0.880 348 N CB 0.599 39.125 38.487 0.064 0.000 1.076 348 N HN 0.243 nan 8.380 nan 0.000 0.458 349 L N 1.380 122.740 121.223 0.228 0.000 2.249 349 L HA 0.133 4.474 4.340 0.002 0.000 0.207 349 L C 1.004 178.164 176.870 0.482 0.000 1.090 349 L CA 1.126 56.186 54.840 0.367 0.000 0.802 349 L CB -0.548 41.736 42.059 0.375 0.000 0.947 349 L HN 0.663 nan 8.230 nan 0.000 0.453 350 K N -1.474 119.122 120.400 0.327 0.000 2.658 350 K HA 0.520 4.841 4.320 0.002 0.000 0.293 350 K C -0.976 175.694 176.600 0.116 0.000 1.026 350 K CA -0.476 55.983 56.287 0.287 0.000 0.871 350 K CB 1.442 34.150 32.500 0.346 0.000 1.524 350 K HN -0.137 nan 8.250 nan 0.000 0.400 351 T N -1.829 112.722 114.554 -0.005 0.000 2.930 351 T HA 0.877 5.228 4.350 0.002 0.000 0.290 351 T C -0.016 174.403 174.700 -0.469 0.000 1.052 351 T CA -0.168 61.791 62.100 -0.235 0.000 1.017 351 T CB 1.823 70.589 68.868 -0.170 0.000 1.137 351 T HN 1.031 nan 8.240 nan 0.000 0.511 352 G N 0.552 108.707 108.800 -1.075 0.000 2.608 352 G HA2 0.659 4.620 3.960 0.002 0.000 0.291 352 G HA3 0.659 4.620 3.960 0.002 0.000 0.291 352 G C -1.907 172.658 174.900 -0.558 0.000 1.425 352 G CA -1.175 43.394 45.100 -0.885 0.000 0.787 352 G HN 0.997 nan 8.290 nan 0.000 0.484 353 K N -1.335 119.102 120.400 0.062 0.000 2.443 353 K HA 0.766 5.087 4.320 0.002 0.000 0.251 353 K C -2.070 174.790 176.600 0.434 0.000 0.972 353 K CA -1.118 55.322 56.287 0.255 0.000 0.833 353 K CB 2.900 35.473 32.500 0.121 0.000 1.317 353 K HN 0.584 nan 8.250 nan 0.000 0.441 354 Y N 0.133 120.612 120.300 0.299 0.000 2.457 354 Y HA 0.586 5.138 4.550 0.002 0.000 0.343 354 Y C -0.761 175.300 175.900 0.269 0.000 0.994 354 Y CA -0.229 58.016 58.100 0.241 0.000 1.031 354 Y CB 2.237 40.806 38.460 0.181 0.000 1.246 354 Y HN 0.866 nan 8.280 nan 0.000 0.449 355 A N 4.927 127.453 122.820 -0.490 0.000 1.786 355 A HA 0.315 4.636 4.320 0.002 0.000 0.208 355 A C 0.614 177.912 177.584 -0.478 0.000 1.787 355 A CA -0.248 51.605 52.037 -0.306 0.000 1.125 355 A CB -0.265 18.660 19.000 -0.125 0.000 1.082 355 A HN 0.721 nan 8.150 nan 0.000 0.534 356 R N -0.078 120.143 120.500 -0.466 0.000 2.294 356 R HA -0.135 4.207 4.340 0.002 0.000 0.308 356 R C 0.170 176.374 176.300 -0.159 0.000 0.981 356 R CA 1.511 57.455 56.100 -0.260 0.000 1.041 356 R CB -0.039 30.141 30.300 -0.200 0.000 0.795 356 R HN 0.628 nan 8.270 nan 0.000 0.430 357 M N 3.649 123.213 119.600 -0.059 0.000 2.158 357 M HA 0.258 4.739 4.480 0.002 0.000 0.326 357 M C -0.934 175.380 176.300 0.023 0.000 1.014 357 M CA -0.028 55.269 55.300 -0.005 0.000 0.961 357 M CB 1.064 33.659 32.600 -0.009 0.000 1.327 357 M HN 0.403 nan 8.290 nan 0.000 0.393 358 R N 2.693 123.231 120.500 0.063 0.000 2.446 358 R HA 0.411 4.753 4.340 0.002 0.000 0.325 358 R C 0.730 177.070 176.300 0.066 0.000 0.997 358 R CA 1.479 57.626 56.100 0.079 0.000 1.010 358 R CB -0.257 30.111 30.300 0.114 0.000 0.946 358 R HN 1.044 nan 8.270 nan 0.000 0.422 359 G N 1.409 110.238 108.800 0.047 0.000 2.710 359 G HA2 -0.151 3.810 3.960 0.002 0.000 0.668 359 G HA3 -0.151 3.810 3.960 0.002 0.000 0.668 359 G C 0.164 175.029 174.900 -0.059 0.000 1.320 359 G CA -0.329 44.786 45.100 0.024 0.000 0.860 359 G HN 0.578 nan 8.290 nan 0.000 0.538 360 A N -0.873 121.833 122.820 -0.189 0.000 2.014 360 A HA 0.487 4.808 4.320 0.002 0.000 0.210 360 A C 0.857 178.137 177.584 -0.507 0.000 1.188 360 A CA 1.608 53.401 52.037 -0.407 0.000 0.731 360 A CB 0.040 18.670 19.000 -0.617 0.000 0.858 360 A HN 1.098 nan 8.150 nan 0.000 0.464 361 H N -0.831 118.281 119.070 0.070 0.000 2.589 361 H HA 0.593 5.150 4.556 0.002 0.000 0.351 361 H C -1.129 174.240 175.328 0.069 0.000 1.074 361 H CA -0.064 56.018 56.048 0.057 0.000 1.203 361 H CB 1.405 31.201 29.762 0.057 0.000 1.558 361 H HN 0.117 nan 8.280 nan 0.000 0.522 362 T N 1.852 116.487 114.554 0.137 0.000 2.868 362 T HA 0.355 4.707 4.350 0.002 0.000 0.306 362 T C -0.980 173.730 174.700 0.017 0.000 1.224 362 T CA -0.913 61.233 62.100 0.077 0.000 1.012 362 T CB 1.764 70.668 68.868 0.059 0.000 1.221 362 T HN 0.847 nan 8.240 nan 0.000 0.499 363 N N 1.354 120.003 118.700 -0.084 0.000 2.457 363 N HA 0.444 5.185 4.740 0.002 0.000 0.290 363 N C 0.362 175.793 175.510 -0.132 0.000 1.232 363 N CA -0.614 52.352 53.050 -0.140 0.000 0.852 363 N CB 0.632 38.960 38.487 -0.265 0.000 1.313 363 N HN 0.380 nan 8.380 nan 0.000 0.522 364 D N -0.142 120.233 120.400 -0.041 0.000 2.106 364 D HA -0.147 4.495 4.640 0.002 0.000 0.191 364 D C 1.691 177.938 176.300 -0.087 0.000 0.997 364 D CA 1.349 55.416 54.000 0.113 0.000 0.834 364 D CB -0.373 40.551 40.800 0.207 0.000 0.956 364 D HN 0.366 nan 8.370 nan 0.000 0.448 365 V N 0.735 120.469 119.914 -0.301 0.000 2.380 365 V HA -0.264 3.857 4.120 0.002 0.000 0.251 365 V C 2.344 178.161 176.094 -0.460 0.000 1.063 365 V CA 1.576 63.617 62.300 -0.431 0.000 1.055 365 V CB -0.357 30.995 31.823 -0.785 0.000 0.657 365 V HN 0.211 nan 8.190 nan 0.000 0.455 366 K N -0.484 119.594 120.400 -0.537 0.000 1.985 366 K HA -0.200 4.122 4.320 0.002 0.000 0.210 366 K C 2.372 178.828 176.600 -0.239 0.000 1.047 366 K CA 1.694 57.789 56.287 -0.320 0.000 0.932 366 K CB -0.281 32.077 32.500 -0.237 0.000 0.716 366 K HN 0.477 nan 8.250 nan 0.000 0.439 367 Q N 0.592 120.274 119.800 -0.197 0.000 2.133 367 Q HA -0.223 4.119 4.340 0.002 0.000 0.208 367 Q C 2.133 177.731 176.000 -0.670 0.000 0.991 367 Q CA 1.339 57.013 55.803 -0.215 0.000 0.867 367 Q CB -0.193 28.599 28.738 0.090 0.000 0.911 367 Q HN 0.347 nan 8.270 nan 0.000 0.417 368 L N 0.845 121.571 121.223 -0.827 0.000 2.083 368 L HA -0.155 4.186 4.340 0.002 0.000 0.209 368 L C 2.485 178.911 176.870 -0.741 0.000 1.083 368 L CA 2.330 56.547 54.840 -1.038 0.000 0.752 368 L CB -0.969 40.648 42.059 -0.736 0.000 0.899 368 L HN 0.408 nan 8.230 nan 0.000 0.433 369 T N -3.367 110.888 114.554 -0.498 0.000 2.904 369 T HA -0.142 4.209 4.350 0.002 0.000 0.267 369 T C 1.553 176.001 174.700 -0.421 0.000 1.059 369 T CA 0.983 62.828 62.100 -0.425 0.000 1.137 369 T CB -0.242 68.571 68.868 -0.092 0.000 0.879 369 T HN 0.452 nan 8.240 nan 0.000 0.467 370 E N 1.784 121.746 120.200 -0.396 0.000 2.049 370 E HA -0.097 4.255 4.350 0.002 0.000 0.198 370 E C 2.730 178.888 176.600 -0.736 0.000 1.007 370 E CA 1.205 57.349 56.400 -0.428 0.000 0.809 370 E CB -0.565 28.964 29.700 -0.284 0.000 0.749 370 E HN 0.672 nan 8.360 nan 0.000 0.450 371 A N 1.240 123.423 122.820 -1.062 0.000 1.915 371 A HA -0.246 4.076 4.320 0.002 0.000 0.220 371 A C 2.590 179.781 177.584 -0.654 0.000 1.198 371 A CA 1.949 53.374 52.037 -1.019 0.000 0.647 371 A CB -1.094 17.404 19.000 -0.837 0.000 0.825 371 A HN 0.158 nan 8.150 nan 0.000 0.456 372 V N -0.687 118.831 119.914 -0.660 0.000 2.332 372 V HA -0.307 3.815 4.120 0.002 0.000 0.248 372 V C 2.755 178.582 176.094 -0.446 0.000 1.055 372 V CA 2.499 64.368 62.300 -0.718 0.000 1.038 372 V CB -0.725 30.477 31.823 -1.036 0.000 0.651 372 V HN 0.643 nan 8.190 nan 0.000 0.450 373 Q N -0.059 119.516 119.800 -0.374 0.000 2.049 373 Q HA -0.138 4.203 4.340 0.002 0.000 0.198 373 Q C 2.342 178.236 176.000 -0.176 0.000 0.971 373 Q CA 1.491 57.166 55.803 -0.213 0.000 0.833 373 Q CB -0.429 28.212 28.738 -0.162 0.000 0.896 373 Q HN 0.462 nan 8.270 nan 0.000 0.434 374 K N 0.643 120.886 120.400 -0.261 0.000 2.026 374 K HA -0.134 4.187 4.320 0.002 0.000 0.208 374 K C 1.898 178.391 176.600 -0.178 0.000 1.048 374 K CA 1.429 57.599 56.287 -0.196 0.000 0.929 374 K CB -0.502 31.854 32.500 -0.240 0.000 0.713 374 K HN 0.323 nan 8.250 nan 0.000 0.439 375 I N 1.276 121.690 120.570 -0.260 0.000 2.286 375 I HA -0.248 3.923 4.170 0.002 0.000 0.248 375 I C 2.191 178.289 176.117 -0.031 0.000 1.115 375 I CA 1.488 62.652 61.300 -0.227 0.000 1.392 375 I CB -0.358 37.474 38.000 -0.281 0.000 1.065 375 I HN 0.180 nan 8.210 nan 0.000 0.418 376 T N -0.116 114.469 114.554 0.052 0.000 2.708 376 T HA -0.177 4.174 4.350 0.002 0.000 0.266 376 T C 1.928 176.648 174.700 0.032 0.000 1.037 376 T CA 2.089 64.245 62.100 0.094 0.000 1.146 376 T CB -0.435 68.492 68.868 0.099 0.000 0.865 376 T HN 0.365 nan 8.240 nan 0.000 0.435 377 T N 1.768 116.322 114.554 -0.001 0.000 2.622 377 T HA -0.162 4.189 4.350 0.002 0.000 0.266 377 T C 1.915 176.601 174.700 -0.023 0.000 1.047 377 T CA 1.611 63.708 62.100 -0.006 0.000 1.159 377 T CB -0.450 68.411 68.868 -0.011 0.000 0.863 377 T HN 0.570 nan 8.240 nan 0.000 0.422 378 E N 0.468 120.645 120.200 -0.038 0.000 2.147 378 E HA -0.206 4.146 4.350 0.002 0.000 0.199 378 E C 2.327 178.868 176.600 -0.099 0.000 1.005 378 E CA 1.426 57.786 56.400 -0.066 0.000 0.810 378 E CB -0.195 29.474 29.700 -0.052 0.000 0.736 378 E HN 0.347 nan 8.360 nan 0.000 0.460 379 S N -0.148 115.549 115.700 -0.005 0.000 2.357 379 S HA -0.053 4.418 4.470 0.002 0.000 0.221 379 S C 1.955 176.592 174.600 0.061 0.000 1.031 379 S CA 0.843 59.116 58.200 0.121 0.000 0.982 379 S CB -0.147 63.155 63.200 0.170 0.000 0.853 379 S HN 0.308 nan 8.310 nan 0.000 0.458 380 I N 1.034 121.621 120.570 0.029 0.000 2.127 380 I HA -0.180 3.991 4.170 0.002 0.000 0.241 380 I C 2.228 178.318 176.117 -0.045 0.000 1.075 380 I CA 1.033 62.344 61.300 0.018 0.000 1.334 380 I CB -0.657 37.358 38.000 0.025 0.000 1.040 380 I HN 0.173 nan 8.210 nan 0.000 0.405 381 V N 1.603 121.470 119.914 -0.078 0.000 2.220 381 V HA -0.348 3.773 4.120 0.002 0.000 0.250 381 V C 2.319 178.271 176.094 -0.237 0.000 1.056 381 V CA 2.382 64.609 62.300 -0.121 0.000 1.016 381 V CB -0.505 31.248 31.823 -0.118 0.000 0.639 381 V HN 0.323 nan 8.190 nan 0.000 0.446 382 I N -1.649 118.670 120.570 -0.418 0.000 2.142 382 I HA -0.252 3.919 4.170 0.002 0.000 0.240 382 I C 2.175 177.779 176.117 -0.856 0.000 1.078 382 I CA 1.931 62.750 61.300 -0.800 0.000 1.343 382 I CB -0.356 36.756 38.000 -1.480 0.000 1.046 382 I HN 0.439 nan 8.210 nan 0.000 0.405 383 W N 0.029 121.177 121.300 -0.253 0.000 3.103 383 W HA 0.334 4.995 4.660 0.001 0.000 0.325 383 W C 1.570 177.991 176.519 -0.164 0.000 1.170 383 W CA 0.697 57.828 57.345 -0.356 0.000 1.712 383 W CB -0.101 29.014 29.460 -0.575 0.000 1.068 383 W HN 0.386 nan 8.180 nan 0.000 0.592 384 G N 2.174 111.004 108.800 0.049 0.000 2.184 384 G HA2 -0.314 3.648 3.960 0.002 0.000 0.264 384 G HA3 -0.314 3.648 3.960 0.002 0.000 0.264 384 G C 0.235 175.186 174.900 0.086 0.000 0.975 384 G CA 1.053 46.189 45.100 0.060 0.000 0.642 384 G HN 0.355 nan 8.290 nan 0.000 0.536 385 K N -0.847 119.623 120.400 0.117 0.000 2.533 385 K HA 0.706 5.027 4.320 0.002 0.000 0.272 385 K C -0.246 176.396 176.600 0.070 0.000 0.985 385 K CA -0.276 56.063 56.287 0.086 0.000 0.876 385 K CB 1.165 33.710 32.500 0.075 0.000 1.452 385 K HN 0.465 nan 8.250 nan 0.000 0.439 386 T N -0.419 114.155 114.554 0.034 0.000 2.909 386 T HA 0.511 4.862 4.350 0.002 0.000 0.286 386 T C -2.156 172.477 174.700 -0.112 0.000 1.002 386 T CA -1.443 60.656 62.100 -0.001 0.000 1.074 386 T CB 1.004 69.907 68.868 0.059 0.000 0.984 386 T HN 0.503 nan 8.240 nan 0.000 0.495 387 P HA 0.390 nan 4.420 nan 0.000 0.281 387 P C -0.850 176.168 177.300 -0.469 0.000 1.264 387 P CA -0.945 61.892 63.100 -0.439 0.000 0.824 387 P CB 0.952 32.264 31.700 -0.646 0.000 1.092 388 K N 1.256 121.454 120.400 -0.337 0.000 2.322 388 K HA 0.295 4.616 4.320 0.002 0.000 0.283 388 K C -0.234 176.196 176.600 -0.284 0.000 1.042 388 K CA 0.031 56.198 56.287 -0.200 0.000 0.958 388 K CB 0.069 32.497 32.500 -0.119 0.000 0.984 388 K HN 0.353 nan 8.250 nan 0.000 0.473 389 F N 1.862 121.775 119.950 -0.062 0.000 2.399 389 F HA 0.313 4.842 4.527 0.004 0.000 0.328 389 F C 0.516 176.324 175.800 0.014 0.000 1.084 389 F CA -0.473 57.488 58.000 -0.065 0.000 1.053 389 F CB 1.293 40.226 39.000 -0.112 0.000 1.209 389 F HN 0.162 nan 8.300 nan 0.000 0.502 390 K N 3.944 124.466 120.400 0.203 0.000 2.502 390 K HA 0.590 4.911 4.320 0.002 0.000 0.254 390 K C -1.481 175.188 176.600 0.114 0.000 0.947 390 K CA -0.455 55.931 56.287 0.164 0.000 0.834 390 K CB 1.761 34.321 32.500 0.100 0.000 1.112 390 K HN 0.461 nan 8.250 nan 0.000 0.427 391 L N 3.501 124.786 121.223 0.104 0.000 2.354 391 L HA 0.515 4.856 4.340 0.002 0.000 0.269 391 L C -2.096 174.768 176.870 -0.009 0.000 1.005 391 L CA -2.325 52.491 54.840 -0.040 0.000 0.819 391 L CB 1.971 43.819 42.059 -0.351 0.000 1.311 391 L HN 0.402 nan 8.230 nan 0.000 0.423 392 P HA 0.210 nan 4.420 nan 0.000 0.218 392 P C -0.617 176.810 177.300 0.211 0.000 1.793 392 P CA 0.452 63.577 63.100 0.042 0.000 0.941 392 P CB 0.231 31.980 31.700 0.081 0.000 1.919 393 I N -0.164 120.611 120.570 0.341 0.000 2.692 393 I HA 0.224 4.395 4.170 0.002 0.000 0.293 393 I C -0.606 175.904 176.117 0.656 0.000 1.200 393 I CA -0.943 60.586 61.300 0.380 0.000 1.036 393 I CB 2.752 40.810 38.000 0.097 0.000 1.258 393 I HN -0.171 nan 8.210 nan 0.000 0.421 394 Q N 5.801 125.806 119.800 0.343 0.000 2.373 394 Q HA 0.167 4.508 4.340 0.002 0.000 0.255 394 Q C 0.588 176.820 176.000 0.386 0.000 0.980 394 Q CA -0.290 55.561 55.803 0.080 0.000 0.882 394 Q CB 1.086 29.738 28.738 -0.142 0.000 1.249 394 Q HN 0.540 nan 8.270 nan 0.000 0.438 395 K N 1.802 122.379 120.400 0.295 0.000 2.152 395 K HA -0.214 4.107 4.320 0.002 0.000 0.206 395 K C 1.600 178.432 176.600 0.386 0.000 1.048 395 K CA 1.315 57.821 56.287 0.364 0.000 0.933 395 K CB 0.191 32.710 32.500 0.032 0.000 0.721 395 K HN 0.654 nan 8.250 nan 0.000 0.447 396 E N 0.172 120.493 120.200 0.202 0.000 2.028 396 E HA -0.117 4.234 4.350 0.002 0.000 0.190 396 E C 1.677 178.366 176.600 0.148 0.000 0.984 396 E CA 1.530 58.010 56.400 0.133 0.000 0.800 396 E CB 0.129 29.851 29.700 0.036 0.000 0.758 396 E HN 0.189 nan 8.360 nan 0.000 0.448 397 T N 1.221 115.864 114.554 0.149 0.000 2.653 397 T HA -0.245 4.106 4.350 0.002 0.000 0.268 397 T C 1.335 176.176 174.700 0.236 0.000 1.035 397 T CA 1.538 63.724 62.100 0.144 0.000 1.154 397 T CB -0.647 68.302 68.868 0.136 0.000 0.862 397 T HN 0.466 nan 8.240 nan 0.000 0.441 398 W N 2.780 124.202 121.300 0.203 0.000 2.355 398 W HA -0.169 4.493 4.660 0.003 0.000 0.309 398 W C 2.310 179.075 176.519 0.411 0.000 1.206 398 W CA 1.768 59.285 57.345 0.286 0.000 1.284 398 W CB -0.173 29.496 29.460 0.348 0.000 1.145 398 W HN 0.565 nan 8.180 nan 0.000 0.502 399 E N -0.258 120.162 120.200 0.367 0.000 2.153 399 E HA -0.194 4.157 4.350 0.002 0.000 0.194 399 E C 1.885 178.247 176.600 -0.396 0.000 0.988 399 E CA 1.931 58.380 56.400 0.081 0.000 0.811 399 E CB -0.882 28.923 29.700 0.174 0.000 0.746 399 E HN -0.042 nan 8.360 nan 0.000 0.466 400 T N 0.673 115.127 114.554 -0.167 0.000 2.746 400 T HA -0.165 4.186 4.350 0.002 0.000 0.267 400 T C 1.136 175.704 174.700 -0.219 0.000 1.039 400 T CA 1.416 63.398 62.100 -0.196 0.000 1.142 400 T CB -0.384 68.445 68.868 -0.065 0.000 0.866 400 T HN 0.474 nan 8.240 nan 0.000 0.444 401 W N 0.765 121.868 121.300 -0.329 0.000 2.444 401 W HA -0.105 4.556 4.660 0.002 0.000 0.308 401 W C 2.152 178.465 176.519 -0.345 0.000 1.183 401 W CA 1.145 58.289 57.345 -0.335 0.000 1.340 401 W CB -0.833 28.419 29.460 -0.346 0.000 1.138 401 W HN 0.465 nan 8.180 nan 0.000 0.510 402 W N 2.704 123.647 121.300 -0.595 0.000 2.342 402 W HA -0.173 4.489 4.660 0.002 0.000 0.297 402 W C 2.085 178.367 176.519 -0.395 0.000 1.213 402 W CA 3.004 59.984 57.345 -0.609 0.000 1.251 402 W CB -1.246 27.860 29.460 -0.590 0.000 1.136 402 W HN -0.268 nan 8.180 nan 0.000 0.526 403 T N 1.054 114.910 114.554 -1.162 0.000 2.684 403 T HA -0.220 4.132 4.350 0.002 0.000 0.267 403 T C 0.729 175.142 174.700 -0.479 0.000 1.036 403 T CA 2.191 63.616 62.100 -1.125 0.000 1.148 403 T CB -0.225 68.008 68.868 -1.059 0.000 0.863 403 T HN 0.291 nan 8.240 nan 0.000 0.436 404 E N -0.376 119.570 120.200 -0.423 0.000 2.496 404 E HA 0.182 4.534 4.350 0.002 0.000 0.202 404 E C -0.930 175.492 176.600 -0.297 0.000 1.021 404 E CA -0.338 55.892 56.400 -0.283 0.000 1.015 404 E CB 0.337 29.904 29.700 -0.222 0.000 1.102 404 E HN 0.380 nan 8.360 nan 0.000 0.452 405 Y N 0.865 120.807 120.300 -0.596 0.000 2.323 405 Y HA 0.068 4.619 4.550 0.002 0.000 0.331 405 Y C 0.888 176.532 175.900 -0.427 0.000 1.092 405 Y CA -1.935 55.703 58.100 -0.769 0.000 1.150 405 Y CB 0.481 38.181 38.460 -1.265 0.000 1.200 405 Y HN 0.207 nan 8.280 nan 0.000 0.472 406 W N 3.955 124.793 121.300 -0.770 0.000 2.374 406 W HA -0.104 4.557 4.660 0.002 0.000 0.288 406 W C -0.218 175.964 176.519 -0.562 0.000 1.218 406 W CA 0.586 57.593 57.345 -0.562 0.000 1.245 406 W CB -0.184 29.009 29.460 -0.445 0.000 1.126 406 W HN 0.572 nan 8.180 nan 0.000 0.545 407 Q N 1.720 120.578 119.800 -1.569 0.000 2.235 407 Q HA 0.496 4.837 4.340 0.002 0.000 0.250 407 Q C -0.063 175.733 176.000 -0.341 0.000 0.909 407 Q CA -0.341 54.849 55.803 -1.023 0.000 0.910 407 Q CB 1.674 29.200 28.738 -2.019 0.000 1.223 407 Q HN 0.079 nan 8.270 nan 0.000 0.432 408 A N 2.809 125.587 122.820 -0.069 0.000 2.425 408 A HA 0.484 4.805 4.320 0.002 0.000 0.242 408 A C -0.092 177.522 177.584 0.050 0.000 1.077 408 A CA 0.256 52.302 52.037 0.014 0.000 0.781 408 A CB 1.011 20.034 19.000 0.038 0.000 1.020 408 A HN 0.767 nan 8.150 nan 0.000 0.494 409 T N 0.840 115.457 114.554 0.104 0.000 2.749 409 T HA 0.592 4.944 4.350 0.002 0.000 0.310 409 T C -2.216 172.673 174.700 0.314 0.000 1.496 409 T CA -0.196 62.016 62.100 0.186 0.000 1.006 409 T CB 1.175 70.158 68.868 0.192 0.000 1.457 409 T HN 1.285 nan 8.240 nan 0.000 0.497 410 W N 4.377 125.735 121.300 0.096 0.000 3.730 410 W HA 0.216 4.877 4.660 0.002 0.000 0.277 410 W C -2.288 174.228 176.519 -0.004 0.000 1.189 410 W CA -0.739 56.637 57.345 0.052 0.000 1.337 410 W CB -0.339 29.105 29.460 -0.026 0.000 0.861 410 W HN 0.647 nan 8.180 nan 0.000 0.343 411 I N 7.219 127.425 120.570 -0.607 0.000 2.496 411 I HA 0.220 4.392 4.170 0.002 0.000 0.285 411 I C -1.049 174.377 176.117 -1.151 0.000 1.080 411 I CA -1.578 59.195 61.300 -0.878 0.000 1.404 411 I CB 0.284 37.635 38.000 -1.081 0.000 1.403 411 I HN 0.055 nan 8.210 nan 0.000 0.539 412 P HA -0.028 nan 4.420 nan 0.000 0.285 412 P C -0.268 176.955 177.300 -0.129 0.000 1.282 412 P CA -0.423 62.485 63.100 -0.320 0.000 0.778 412 P CB 0.346 32.064 31.700 0.029 0.000 1.222 413 E N 0.335 120.541 120.200 0.010 0.000 2.765 413 E HA -0.035 4.316 4.350 0.002 0.000 0.256 413 E C -0.569 176.147 176.600 0.194 0.000 0.935 413 E CA 0.256 56.681 56.400 0.042 0.000 0.954 413 E CB 0.001 29.719 29.700 0.029 0.000 0.908 413 E HN 0.344 nan 8.360 nan 0.000 0.500 414 W N 2.830 124.056 121.300 -0.123 0.000 2.988 414 W HA 0.617 5.278 4.660 0.001 0.000 0.355 414 W C -1.381 175.105 176.519 -0.056 0.000 1.233 414 W CA -0.947 56.350 57.345 -0.081 0.000 1.176 414 W CB 0.676 30.037 29.460 -0.164 0.000 1.477 414 W HN 0.430 nan 8.180 nan 0.000 0.582 415 E N 0.827 121.126 120.200 0.165 0.000 2.331 415 E HA 0.326 4.677 4.350 0.002 0.000 0.275 415 E C -1.507 175.286 176.600 0.321 0.000 0.895 415 E CA -0.977 55.424 56.400 0.001 0.000 0.753 415 E CB 3.102 32.817 29.700 0.026 0.000 1.216 415 E HN 0.265 nan 8.360 nan 0.000 0.434 416 F N 3.316 123.338 119.950 0.121 0.000 2.553 416 F HA 0.274 4.803 4.527 0.003 0.000 0.356 416 F C -0.611 175.287 175.800 0.163 0.000 1.142 416 F CA 0.165 58.315 58.000 0.251 0.000 1.322 416 F CB 0.694 39.789 39.000 0.158 0.000 1.126 416 F HN 0.145 nan 8.300 nan 0.000 0.599 417 V N 6.296 125.702 119.914 -0.846 0.000 2.888 417 V HA 0.372 4.493 4.120 0.002 0.000 0.309 417 V C -1.191 174.276 176.094 -1.045 0.000 1.114 417 V CA -0.931 60.967 62.300 -0.669 0.000 0.940 417 V CB 1.852 33.541 31.823 -0.224 0.000 1.021 417 V HN 0.848 nan 8.190 nan 0.000 0.426 418 N N 4.060 122.394 118.700 -0.610 0.000 3.034 418 N HA 0.279 5.020 4.740 0.002 0.000 0.265 418 N C -0.426 175.015 175.510 -0.114 0.000 1.166 418 N CA 0.374 53.233 53.050 -0.318 0.000 1.081 418 N CB 0.438 38.941 38.487 0.026 0.000 1.378 418 N HN 0.962 nan 8.380 nan 0.000 0.520 419 T N 0.500 114.988 114.554 -0.109 0.000 2.963 419 T HA 0.501 4.852 4.350 0.002 0.000 0.328 419 T C -2.885 171.818 174.700 0.004 0.000 1.048 419 T CA -1.903 60.177 62.100 -0.034 0.000 1.033 419 T CB 1.670 70.518 68.868 -0.034 0.000 1.010 419 T HN 0.032 nan 8.240 nan 0.000 0.469 420 P HA 0.277 nan 4.420 nan 0.000 0.269 420 P C -2.207 175.102 177.300 0.016 0.000 1.215 420 P CA -0.952 62.170 63.100 0.037 0.000 0.780 420 P CB -0.276 31.445 31.700 0.035 0.000 0.898 421 P HA 0.094 nan 4.420 nan 0.000 0.268 421 P C -0.561 176.787 177.300 0.080 0.000 1.204 421 P CA -0.015 63.114 63.100 0.049 0.000 0.768 421 P CB 0.293 32.013 31.700 0.033 0.000 0.842 422 L N 3.146 124.435 121.223 0.110 0.000 2.436 422 L HA 0.159 4.500 4.340 0.002 0.000 0.265 422 L C 0.371 177.337 176.870 0.160 0.000 1.168 422 L CA -0.414 54.519 54.840 0.155 0.000 0.815 422 L CB 0.763 42.934 42.059 0.188 0.000 1.109 422 L HN 0.141 nan 8.230 nan 0.000 0.462 423 V N 3.127 123.151 119.914 0.183 0.000 2.432 423 V HA 0.448 4.569 4.120 0.002 0.000 0.275 423 V C -0.015 176.150 176.094 0.118 0.000 1.043 423 V CA -0.493 61.913 62.300 0.176 0.000 0.925 423 V CB 1.005 32.929 31.823 0.169 0.000 0.985 423 V HN 0.878 nan 8.190 nan 0.000 0.466 424 K N 4.530 124.990 120.400 0.100 0.000 2.509 424 K HA 0.680 5.001 4.320 0.002 0.000 0.266 424 K C -1.720 174.887 176.600 0.011 0.000 0.987 424 K CA -1.109 55.176 56.287 -0.003 0.000 0.868 424 K CB 1.387 33.798 32.500 -0.148 0.000 1.421 424 K HN 0.181 nan 8.250 nan 0.000 0.444 425 L N 1.949 123.141 121.223 -0.053 0.000 2.313 425 L HA 0.191 4.532 4.340 0.002 0.000 0.282 425 L C -0.041 176.799 176.870 -0.050 0.000 1.092 425 L CA -0.002 54.807 54.840 -0.052 0.000 0.831 425 L CB 0.022 42.034 42.059 -0.078 0.000 1.159 425 L HN 0.757 nan 8.230 nan 0.000 0.442 426 W N 5.132 126.357 121.300 -0.125 0.000 3.292 426 W HA 0.080 4.741 4.660 0.002 0.000 0.263 426 W C -0.260 176.366 176.519 0.178 0.000 1.318 426 W CA 0.043 57.404 57.345 0.026 0.000 1.663 426 W CB -0.416 29.103 29.460 0.097 0.000 1.114 426 W HN 0.546 nan 8.180 nan 0.000 0.706 427 Y N -2.858 117.532 120.300 0.150 0.000 2.554 427 Y HA 0.292 4.843 4.550 0.002 0.000 0.338 427 Y C -0.775 175.171 175.900 0.076 0.000 1.247 427 Y CA -1.915 56.241 58.100 0.094 0.000 1.255 427 Y CB -0.164 38.361 38.460 0.108 0.000 1.346 427 Y HN -0.343 nan 8.280 nan 0.000 0.481 428 Q N 2.389 122.299 119.800 0.184 0.000 2.193 428 Q HA 0.606 4.947 4.340 0.002 0.000 0.246 428 Q C -1.378 174.762 176.000 0.233 0.000 0.959 428 Q CA -0.931 54.948 55.803 0.127 0.000 0.904 428 Q CB 2.399 31.179 28.738 0.069 0.000 1.238 428 Q HN 0.747 nan 8.270 nan 0.000 0.469 429 L N 1.389 122.712 121.223 0.166 0.000 2.342 429 L HA 0.284 4.625 4.340 0.002 0.000 0.271 429 L C -0.122 176.812 176.870 0.106 0.000 1.008 429 L CA -0.551 54.374 54.840 0.142 0.000 0.818 429 L CB 1.500 43.628 42.059 0.114 0.000 1.296 429 L HN 0.435 nan 8.230 nan 0.000 0.427 430 E N 2.521 122.802 120.200 0.136 0.000 2.437 430 E HA -0.010 4.342 4.350 0.002 0.000 0.263 430 E C 0.459 177.206 176.600 0.244 0.000 1.030 430 E CA 0.089 56.615 56.400 0.210 0.000 0.934 430 E CB 0.557 30.464 29.700 0.344 0.000 0.943 430 E HN 0.311 nan 8.360 nan 0.000 0.444 431 K N 0.972 121.487 120.400 0.192 0.000 2.243 431 K HA 0.008 4.329 4.320 0.002 0.000 0.201 431 K C 0.124 176.880 176.600 0.260 0.000 1.051 431 K CA 0.734 57.130 56.287 0.182 0.000 0.970 431 K CB 0.444 32.995 32.500 0.085 0.000 0.755 431 K HN 0.391 nan 8.250 nan 0.000 0.465 432 E N 0.084 120.375 120.200 0.152 0.000 2.312 432 E HA 0.359 4.710 4.350 0.002 0.000 0.267 432 E C -2.655 173.586 176.600 -0.598 0.000 0.894 432 E CA -2.847 53.464 56.400 -0.148 0.000 0.773 432 E CB 1.337 30.980 29.700 -0.095 0.000 1.241 432 E HN -0.190 nan 8.360 nan 0.000 0.432 433 P HA 0.098 nan 4.420 nan 0.000 0.267 433 P C -0.328 176.779 177.300 -0.322 0.000 1.200 433 P CA 0.239 62.839 63.100 -0.833 0.000 0.772 433 P CB 0.319 31.710 31.700 -0.515 0.000 0.855 434 I N 2.045 122.513 120.570 -0.169 0.000 2.304 434 I HA 0.129 4.300 4.170 0.002 0.000 0.291 434 I C 0.135 176.227 176.117 -0.041 0.000 1.018 434 I CA -0.797 60.467 61.300 -0.060 0.000 1.260 434 I CB 0.817 38.820 38.000 0.005 0.000 1.390 434 I HN -0.003 nan 8.210 nan 0.000 0.475 435 V N 6.276 126.167 119.914 -0.038 0.000 2.529 435 V HA 0.231 4.352 4.120 0.002 0.000 0.292 435 V C 1.136 177.226 176.094 -0.007 0.000 1.028 435 V CA 0.314 62.600 62.300 -0.024 0.000 1.074 435 V CB 0.452 32.261 31.823 -0.023 0.000 0.958 435 V HN 1.112 nan 8.190 nan 0.000 0.481 436 G N 3.858 112.657 108.800 -0.001 0.000 2.415 436 G HA2 0.245 4.206 3.960 0.002 0.000 0.283 436 G HA3 0.245 4.206 3.960 0.002 0.000 0.283 436 G C -0.071 174.839 174.900 0.017 0.000 1.014 436 G CA 0.260 45.364 45.100 0.007 0.000 1.323 436 G HN 2.002 nan 8.290 nan 0.000 0.502 437 A N 0.495 123.332 122.820 0.028 0.000 2.583 437 A HA 0.726 5.047 4.320 0.002 0.000 0.298 437 A C -0.247 177.380 177.584 0.071 0.000 1.055 437 A CA 0.071 52.137 52.037 0.050 0.000 0.714 437 A CB 0.784 19.814 19.000 0.050 0.000 1.277 437 A HN 0.909 nan 8.150 nan 0.000 0.406 438 E N 0.611 120.874 120.200 0.105 0.000 2.413 438 E HA 0.309 4.661 4.350 0.002 0.000 0.263 438 E C -0.403 176.298 176.600 0.167 0.000 1.015 438 E CA 0.404 56.858 56.400 0.092 0.000 0.916 438 E CB 0.493 30.233 29.700 0.066 0.000 0.947 438 E HN 0.498 nan 8.360 nan 0.000 0.440 439 T N 5.342 119.955 114.554 0.098 0.000 2.832 439 T HA 0.227 4.578 4.350 0.002 0.000 0.313 439 T C -0.775 174.024 174.700 0.165 0.000 1.035 439 T CA -0.381 61.812 62.100 0.155 0.000 0.950 439 T CB -0.252 68.714 68.868 0.164 0.000 0.984 439 T HN 0.212 nan 8.240 nan 0.000 0.486 440 F N 2.993 122.943 119.950 0.001 0.000 2.467 440 F HA 0.310 4.838 4.527 0.002 0.000 0.362 440 F C 0.202 176.049 175.800 0.077 0.000 1.090 440 F CA -1.112 56.899 58.000 0.019 0.000 1.202 440 F CB 0.184 39.089 39.000 -0.158 0.000 1.113 440 F HN 0.464 nan 8.300 nan 0.000 0.541 441 Y N 3.081 123.477 120.300 0.161 0.000 2.404 441 Y HA 0.455 5.007 4.550 0.002 0.000 0.344 441 Y C 0.213 176.227 175.900 0.190 0.000 0.970 441 Y CA -1.346 56.835 58.100 0.135 0.000 1.180 441 Y CB 0.619 39.121 38.460 0.071 0.000 1.138 441 Y HN 0.399 nan 8.280 nan 0.000 0.510 442 V N -0.038 120.047 119.914 0.286 0.000 2.834 442 V HA 0.816 4.937 4.120 0.002 0.000 0.313 442 V C -0.667 175.542 176.094 0.191 0.000 1.060 442 V CA -0.484 61.981 62.300 0.274 0.000 0.989 442 V CB 2.091 34.047 31.823 0.223 0.000 1.041 442 V HN 0.630 nan 8.190 nan 0.000 0.459 443 D N 0.325 120.825 120.400 0.166 0.000 2.599 443 D HA 0.784 5.426 4.640 0.002 0.000 0.252 443 D C -0.550 175.816 176.300 0.110 0.000 1.232 443 D CA 0.359 54.432 54.000 0.122 0.000 0.819 443 D CB 2.268 43.125 40.800 0.095 0.000 1.401 443 D HN 1.200 nan 8.370 nan 0.000 0.429 444 G N -0.320 108.541 108.800 0.102 0.000 2.753 444 G HA2 0.751 4.712 3.960 0.002 0.000 0.297 444 G HA3 0.751 4.712 3.960 0.002 0.000 0.297 444 G C -1.528 173.423 174.900 0.084 0.000 1.430 444 G CA -0.087 45.069 45.100 0.093 0.000 1.040 444 G HN 0.563 nan 8.290 nan 0.000 0.530 445 A N 0.294 123.155 122.820 0.069 0.000 2.530 445 A HA 1.093 5.414 4.320 0.002 0.000 0.288 445 A C -0.559 177.053 177.584 0.048 0.000 1.172 445 A CA -0.324 51.751 52.037 0.063 0.000 0.733 445 A CB 1.875 20.915 19.000 0.067 0.000 1.320 445 A HN 2.481 nan 8.150 nan 0.000 0.419 446 A N 0.805 123.649 122.820 0.040 0.000 2.512 446 A HA 0.579 4.901 4.320 0.002 0.000 0.294 446 A C -1.214 176.384 177.584 0.022 0.000 1.054 446 A CA -0.580 51.474 52.037 0.028 0.000 0.756 446 A CB 0.927 19.941 19.000 0.023 0.000 1.293 446 A HN 0.856 nan 8.150 nan 0.000 0.395 447 N N 2.006 120.718 118.700 0.019 0.000 2.405 447 N HA 0.081 4.822 4.740 0.002 0.000 0.260 447 N C 1.086 176.602 175.510 0.010 0.000 1.152 447 N CA -0.085 52.975 53.050 0.015 0.000 0.948 447 N CB 0.575 39.071 38.487 0.015 0.000 1.111 447 N HN 0.726 nan 8.380 nan 0.000 0.485 448 R N 1.804 122.308 120.500 0.007 0.000 2.185 448 R HA -0.153 4.188 4.340 0.002 0.000 0.247 448 R C 0.734 177.036 176.300 0.003 0.000 1.159 448 R CA 1.365 57.466 56.100 0.002 0.000 0.988 448 R CB 0.363 30.662 30.300 -0.001 0.000 0.871 448 R HN 0.636 nan 8.270 nan 0.000 0.458 449 E N -0.884 119.319 120.200 0.005 0.000 2.033 449 E HA -0.075 4.276 4.350 0.002 0.000 0.194 449 E C 2.066 178.670 176.600 0.006 0.000 0.960 449 E CA 1.667 58.070 56.400 0.005 0.000 0.842 449 E CB -1.014 28.689 29.700 0.005 0.000 0.816 449 E HN 0.307 nan 8.360 nan 0.000 0.468 450 T N -0.447 114.112 114.554 0.007 0.000 2.822 450 T HA -0.214 4.137 4.350 0.002 0.000 0.270 450 T C 1.243 175.948 174.700 0.009 0.000 1.064 450 T CA 2.040 64.145 62.100 0.008 0.000 1.131 450 T CB -0.120 68.753 68.868 0.009 0.000 0.858 450 T HN 0.206 nan 8.240 nan 0.000 0.483 451 K N -0.713 119.692 120.400 0.009 0.000 3.500 451 K HA -0.119 4.202 4.320 0.002 0.000 0.313 451 K C -0.387 176.221 176.600 0.013 0.000 1.338 451 K CA 0.883 57.176 56.287 0.010 0.000 0.963 451 K CB -2.280 30.225 32.500 0.008 0.000 1.267 451 K HN 0.670 nan 8.250 nan 0.000 0.448 452 L N -0.305 120.926 121.223 0.014 0.000 2.399 452 L HA 0.636 4.977 4.340 0.002 0.000 0.266 452 L C 0.951 177.832 176.870 0.020 0.000 1.114 452 L CA -0.136 54.714 54.840 0.016 0.000 0.804 452 L CB 1.397 43.464 42.059 0.014 0.000 1.146 452 L HN 0.133 nan 8.230 nan 0.000 0.451 453 G N 0.563 109.377 108.800 0.023 0.000 2.612 453 G HA2 0.580 4.542 3.960 0.002 0.000 0.298 453 G HA3 0.580 4.542 3.960 0.002 0.000 0.298 453 G C -1.462 173.454 174.900 0.027 0.000 1.336 453 G CA -0.730 44.387 45.100 0.028 0.000 0.953 453 G HN 0.455 nan 8.290 nan 0.000 0.482 454 K N 0.139 120.555 120.400 0.027 0.000 2.183 454 K HA 0.675 4.996 4.320 0.002 0.000 0.274 454 K C -0.170 176.451 176.600 0.035 0.000 1.009 454 K CA -0.274 56.027 56.287 0.022 0.000 0.888 454 K CB 2.006 34.515 32.500 0.015 0.000 1.078 454 K HN 0.613 nan 8.250 nan 0.000 0.459 455 A N 1.863 124.704 122.820 0.034 0.000 2.371 455 A HA 0.886 5.208 4.320 0.002 0.000 0.311 455 A C -0.418 177.184 177.584 0.029 0.000 1.068 455 A CA -0.409 51.659 52.037 0.053 0.000 0.744 455 A CB 1.648 20.693 19.000 0.076 0.000 1.239 455 A HN 0.772 nan 8.150 nan 0.000 0.435 456 G N -0.122 108.705 108.800 0.046 0.000 2.430 456 G HA2 0.646 4.607 3.960 0.002 0.000 0.300 456 G HA3 0.646 4.607 3.960 0.002 0.000 0.300 456 G C -1.533 173.416 174.900 0.082 0.000 1.330 456 G CA 0.132 45.219 45.100 -0.023 0.000 0.813 456 G HN 2.012 nan 8.290 nan 0.000 0.487 457 Y N -1.895 118.468 120.300 0.106 0.000 2.625 457 Y HA 0.798 5.349 4.550 0.002 0.000 0.338 457 Y C -0.842 175.112 175.900 0.090 0.000 1.123 457 Y CA -1.687 56.500 58.100 0.145 0.000 1.046 457 Y CB 1.709 40.329 38.460 0.266 0.000 1.299 457 Y HN 1.384 nan 8.280 nan 0.000 0.464 458 V N 0.425 120.611 119.914 0.453 0.000 2.462 458 V HA 0.667 4.788 4.120 0.002 0.000 0.288 458 V C 0.068 176.263 176.094 0.168 0.000 1.020 458 V CA 0.243 62.697 62.300 0.257 0.000 0.857 458 V CB 0.344 32.203 31.823 0.060 0.000 1.013 458 V HN 1.399 nan 8.190 nan 0.000 0.431 459 T N 1.978 116.528 114.554 -0.008 0.000 2.889 459 T HA 0.262 4.613 4.350 0.002 0.000 0.340 459 T C 0.931 175.566 174.700 -0.109 0.000 1.145 459 T CA 0.602 62.545 62.100 -0.262 0.000 0.986 459 T CB 0.749 69.165 68.868 -0.753 0.000 1.461 459 T HN 1.028 nan 8.240 nan 0.000 0.541 460 N N -0.679 117.955 118.700 -0.110 0.000 2.171 460 N HA -0.013 4.729 4.740 0.002 0.000 0.212 460 N C 0.743 176.216 175.510 -0.061 0.000 1.184 460 N CA -0.415 52.603 53.050 -0.052 0.000 0.888 460 N CB 0.070 38.572 38.487 0.025 0.000 1.038 460 N HN 0.730 nan 8.380 nan 0.000 0.517 461 R N 0.904 121.352 120.500 -0.087 0.000 3.192 461 R HA 0.296 4.637 4.340 0.002 0.000 0.264 461 R C 0.651 176.911 176.300 -0.066 0.000 1.464 461 R CA 0.307 56.367 56.100 -0.067 0.000 1.309 461 R CB -0.959 29.303 30.300 -0.062 0.000 1.283 461 R HN 0.130 nan 8.270 nan 0.000 0.584 462 G N 1.868 110.628 108.800 -0.066 0.000 2.244 462 G HA2 -0.401 3.560 3.960 0.002 0.000 0.274 462 G HA3 -0.401 3.560 3.960 0.002 0.000 0.274 462 G C 0.333 175.209 174.900 -0.040 0.000 1.002 462 G CA 0.885 45.953 45.100 -0.053 0.000 0.740 462 G HN 0.527 nan 8.290 nan 0.000 0.516 463 R N -0.283 120.188 120.500 -0.047 0.000 2.649 463 R HA 0.640 4.981 4.340 0.002 0.000 0.270 463 R C 0.361 176.704 176.300 0.070 0.000 1.105 463 R CA 0.120 56.223 56.100 0.005 0.000 1.193 463 R CB 0.408 30.706 30.300 -0.003 0.000 1.120 463 R HN 0.436 nan 8.270 nan 0.000 0.561 464 Q N 1.154 121.005 119.800 0.084 0.000 2.594 464 Q HA 0.286 4.627 4.340 0.002 0.000 0.278 464 Q C -1.965 173.873 176.000 -0.269 0.000 0.961 464 Q CA -0.780 54.989 55.803 -0.058 0.000 0.844 464 Q CB 1.798 30.490 28.738 -0.075 0.000 1.475 464 Q HN 0.544 nan 8.270 nan 0.000 0.389 465 K N 0.988 120.995 120.400 -0.656 0.000 2.555 465 K HA 0.791 5.113 4.320 0.002 0.000 0.279 465 K C -1.973 174.385 176.600 -0.402 0.000 0.986 465 K CA -0.603 55.368 56.287 -0.526 0.000 0.880 465 K CB 2.609 34.721 32.500 -0.647 0.000 1.474 465 K HN 0.373 nan 8.250 nan 0.000 0.433 466 V N 1.435 121.217 119.914 -0.220 0.000 3.178 466 V HA 0.662 4.784 4.120 0.002 0.000 0.302 466 V C -1.342 174.705 176.094 -0.078 0.000 1.262 466 V CA -0.656 61.565 62.300 -0.131 0.000 1.030 466 V CB 2.419 34.188 31.823 -0.090 0.000 1.074 466 V HN 0.588 nan 8.190 nan 0.000 0.438 467 V N 0.741 120.631 119.914 -0.040 0.000 3.258 467 V HA 0.678 4.799 4.120 0.002 0.000 0.299 467 V C -0.767 175.328 176.094 0.001 0.000 1.376 467 V CA -0.634 61.657 62.300 -0.015 0.000 1.063 467 V CB 2.795 34.617 31.823 -0.002 0.000 1.103 467 V HN 0.893 nan 8.190 nan 0.000 0.451 468 T N 2.652 117.210 114.554 0.008 0.000 2.876 468 T HA 0.850 5.202 4.350 0.002 0.000 0.289 468 T C -1.124 173.589 174.700 0.021 0.000 1.014 468 T CA -0.415 61.693 62.100 0.013 0.000 0.986 468 T CB 1.490 70.363 68.868 0.008 0.000 1.021 468 T HN 0.420 nan 8.240 nan 0.000 0.458 469 L N 2.057 123.295 121.223 0.025 0.000 2.438 469 L HA 0.420 4.762 4.340 0.002 0.000 0.270 469 L C 1.418 178.303 176.870 0.025 0.000 0.972 469 L CA -0.782 54.076 54.840 0.030 0.000 0.831 469 L CB 2.135 44.218 42.059 0.040 0.000 1.273 469 L HN 0.861 nan 8.230 nan 0.000 0.405 470 T N -3.045 111.523 114.554 0.023 0.000 3.009 470 T HA 0.082 4.434 4.350 0.002 0.000 0.258 470 T C 0.362 175.073 174.700 0.017 0.000 1.063 470 T CA 0.560 62.671 62.100 0.018 0.000 1.139 470 T CB 0.067 68.945 68.868 0.016 0.000 0.890 470 T HN 0.407 nan 8.240 nan 0.000 0.471 471 D N 1.683 122.094 120.400 0.019 0.000 2.429 471 D HA 0.396 5.037 4.640 0.002 0.000 0.255 471 D C -0.416 175.895 176.300 0.019 0.000 1.257 471 D CA -0.251 53.759 54.000 0.017 0.000 0.890 471 D CB 1.104 41.913 40.800 0.015 0.000 1.267 471 D HN 0.515 nan 8.370 nan 0.000 0.521 472 T N -2.030 112.535 114.554 0.019 0.000 2.669 472 T HA 0.845 5.196 4.350 0.002 0.000 0.283 472 T C 0.033 174.741 174.700 0.013 0.000 1.019 472 T CA -0.709 61.403 62.100 0.021 0.000 1.039 472 T CB 1.730 70.616 68.868 0.030 0.000 1.374 472 T HN 0.108 nan 8.240 nan 0.000 0.523 473 T N -2.337 112.223 114.554 0.010 0.000 2.887 473 T HA 0.457 4.808 4.350 0.002 0.000 0.292 473 T C 0.656 175.357 174.700 0.001 0.000 1.087 473 T CA -0.779 61.319 62.100 -0.004 0.000 1.009 473 T CB 1.265 70.118 68.868 -0.025 0.000 1.203 473 T HN 0.562 nan 8.240 nan 0.000 0.518 474 N N 0.237 118.933 118.700 -0.008 0.000 2.037 474 N HA -0.204 4.537 4.740 0.002 0.000 0.196 474 N C 2.017 177.527 175.510 0.000 0.000 1.034 474 N CA 1.878 54.931 53.050 0.005 0.000 0.861 474 N CB -0.281 38.205 38.487 -0.002 0.000 1.039 474 N HN 0.640 nan 8.380 nan 0.000 0.427 475 Q N 0.685 120.437 119.800 -0.080 0.000 2.045 475 Q HA -0.156 4.185 4.340 0.002 0.000 0.206 475 Q C 1.885 177.912 176.000 0.046 0.000 0.991 475 Q CA 1.639 57.359 55.803 -0.138 0.000 0.851 475 Q CB 0.048 28.507 28.738 -0.465 0.000 0.911 475 Q HN 0.272 nan 8.270 nan 0.000 0.418 476 K N -0.507 119.913 120.400 0.033 0.000 2.032 476 K HA -0.179 4.142 4.320 0.002 0.000 0.209 476 K C 2.279 178.933 176.600 0.090 0.000 1.048 476 K CA 1.835 58.166 56.287 0.073 0.000 0.927 476 K CB -0.364 32.166 32.500 0.050 0.000 0.712 476 K HN 0.450 nan 8.250 nan 0.000 0.441 477 T N -0.666 113.933 114.554 0.075 0.000 2.684 477 T HA -0.197 4.154 4.350 0.002 0.000 0.267 477 T C 1.676 176.444 174.700 0.113 0.000 1.036 477 T CA 1.574 63.725 62.100 0.086 0.000 1.148 477 T CB -0.358 68.552 68.868 0.070 0.000 0.863 477 T HN 0.298 nan 8.240 nan 0.000 0.436 478 E N 0.752 121.029 120.200 0.129 0.000 2.150 478 E HA 0.021 4.373 4.350 0.002 0.000 0.193 478 E C 2.105 178.801 176.600 0.160 0.000 0.985 478 E CA 0.540 57.033 56.400 0.155 0.000 0.814 478 E CB -0.217 29.595 29.700 0.188 0.000 0.752 478 E HN 0.240 nan 8.360 nan 0.000 0.466 479 L N 0.952 122.275 121.223 0.168 0.000 2.093 479 L HA -0.178 4.163 4.340 0.002 0.000 0.208 479 L C 2.379 179.335 176.870 0.143 0.000 1.085 479 L CA 1.644 56.561 54.840 0.129 0.000 0.755 479 L CB -0.741 41.387 42.059 0.115 0.000 0.904 479 L HN 0.079 nan 8.230 nan 0.000 0.435 480 Q N -0.604 119.290 119.800 0.155 0.000 2.084 480 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 480 Q C 2.214 178.336 176.000 0.203 0.000 0.978 480 Q CA 1.906 57.829 55.803 0.200 0.000 0.844 480 Q CB -0.273 28.558 28.738 0.154 0.000 0.898 480 Q HN 0.467 nan 8.270 nan 0.000 0.426 481 A N 0.304 123.223 122.820 0.166 0.000 1.845 481 A HA -0.177 4.145 4.320 0.002 0.000 0.215 481 A C 2.124 179.810 177.584 0.170 0.000 1.195 481 A CA 1.667 53.810 52.037 0.177 0.000 0.616 481 A CB -0.958 18.143 19.000 0.168 0.000 0.832 481 A HN 0.459 nan 8.150 nan 0.000 0.443 482 I N -1.565 119.087 120.570 0.136 0.000 2.315 482 I HA -0.295 3.876 4.170 0.002 0.000 0.251 482 I C 2.479 178.656 176.117 0.100 0.000 1.125 482 I CA 1.700 63.047 61.300 0.078 0.000 1.392 482 I CB -0.405 37.628 38.000 0.054 0.000 1.065 482 I HN 0.553 nan 8.210 nan 0.000 0.424 483 Y N 1.740 122.038 120.300 -0.005 0.000 2.133 483 Y HA -0.180 4.372 4.550 0.002 0.000 0.287 483 Y C 2.246 178.140 175.900 -0.010 0.000 1.134 483 Y CA 1.335 59.424 58.100 -0.018 0.000 1.133 483 Y CB -0.630 37.834 38.460 0.007 0.000 0.987 483 Y HN 0.004 nan 8.280 nan 0.000 0.502 484 L N -0.048 121.137 121.223 -0.063 0.000 1.971 484 L HA -0.275 4.066 4.340 0.002 0.000 0.215 484 L C 2.787 179.615 176.870 -0.071 0.000 1.072 484 L CA 1.634 56.432 54.840 -0.069 0.000 0.758 484 L CB -1.324 40.845 42.059 0.184 0.000 0.889 484 L HN 0.246 nan 8.230 nan 0.000 0.433 485 A N -0.279 122.489 122.820 -0.086 0.000 1.986 485 A HA -0.201 4.120 4.320 0.002 0.000 0.220 485 A C 2.277 179.362 177.584 -0.832 0.000 1.171 485 A CA 1.680 53.334 52.037 -0.639 0.000 0.640 485 A CB -0.734 17.962 19.000 -0.507 0.000 0.811 485 A HN 0.419 nan 8.150 nan 0.000 0.451 486 L N -1.481 119.501 121.223 -0.402 0.000 2.179 486 L HA -0.159 4.183 4.340 0.002 0.000 0.208 486 L C 2.813 179.538 176.870 -0.241 0.000 1.096 486 L CA 1.026 55.684 54.840 -0.304 0.000 0.779 486 L CB -0.315 41.680 42.059 -0.107 0.000 0.922 486 L HN 0.495 nan 8.230 nan 0.000 0.443 487 Q N -0.320 119.336 119.800 -0.240 0.000 2.083 487 Q HA -0.140 4.201 4.340 0.002 0.000 0.198 487 Q C 0.271 176.208 176.000 -0.105 0.000 0.969 487 Q CA 1.026 56.719 55.803 -0.183 0.000 0.838 487 Q CB 0.186 28.755 28.738 -0.281 0.000 0.900 487 Q HN 0.369 nan 8.270 nan 0.000 0.436 488 D N -0.675 119.676 120.400 -0.083 0.000 2.889 488 D HA 0.042 4.683 4.640 0.002 0.000 0.243 488 D C 0.330 176.708 176.300 0.131 0.000 1.270 488 D CA 0.154 54.193 54.000 0.066 0.000 0.838 488 D CB 0.435 41.371 40.800 0.226 0.000 1.040 488 D HN 0.149 nan 8.370 nan 0.000 0.480 489 S N -2.209 113.498 115.700 0.012 0.000 2.560 489 S HA 0.354 4.825 4.470 0.002 0.000 0.281 489 S C 1.189 175.805 174.600 0.028 0.000 1.075 489 S CA -0.002 58.241 58.200 0.072 0.000 1.295 489 S CB 0.397 63.502 63.200 -0.158 0.000 1.156 489 S HN 0.356 nan 8.310 nan 0.000 0.627 490 G N 2.712 111.507 108.800 -0.009 0.000 2.977 490 G HA2 -0.145 3.816 3.960 0.002 0.000 0.308 490 G HA3 -0.145 3.816 3.960 0.002 0.000 0.308 490 G C 0.426 175.326 174.900 -0.000 0.000 1.491 490 G CA -0.298 44.802 45.100 -0.000 0.000 0.971 490 G HN 0.701 nan 8.290 nan 0.000 0.557 491 L N 0.052 121.278 121.223 0.005 0.000 2.318 491 L HA -0.237 4.105 4.340 0.002 0.000 0.240 491 L C 1.833 178.706 176.870 0.006 0.000 1.135 491 L CA 2.870 57.715 54.840 0.007 0.000 0.850 491 L CB -0.989 41.079 42.059 0.014 0.000 0.970 491 L HN 0.877 nan 8.230 nan 0.000 0.442 492 E N -1.878 118.332 120.200 0.017 0.000 2.244 492 E HA 0.710 5.061 4.350 0.002 0.000 0.266 492 E C -1.104 175.516 176.600 0.034 0.000 0.914 492 E CA -0.697 55.718 56.400 0.024 0.000 0.794 492 E CB 2.763 32.483 29.700 0.033 0.000 1.210 492 E HN -0.084 nan 8.360 nan 0.000 0.414 493 V N 1.871 121.806 119.914 0.036 0.000 3.036 493 V HA 0.159 4.280 4.120 0.002 0.000 0.288 493 V C -1.178 174.960 176.094 0.074 0.000 1.407 493 V CA -1.093 61.239 62.300 0.053 0.000 0.983 493 V CB 2.322 34.092 31.823 -0.089 0.000 1.128 493 V HN 0.662 nan 8.190 nan 0.000 0.439 494 N N 3.755 122.535 118.700 0.133 0.000 2.443 494 N HA 0.703 5.445 4.740 0.002 0.000 0.295 494 N C -1.185 174.394 175.510 0.116 0.000 1.076 494 N CA -0.398 52.744 53.050 0.153 0.000 0.919 494 N CB 2.498 41.073 38.487 0.146 0.000 1.176 494 N HN 0.527 nan 8.380 nan 0.000 0.487 495 I N 1.369 121.975 120.570 0.060 0.000 2.499 495 I HA 0.215 4.387 4.170 0.002 0.000 0.288 495 I C -0.440 175.654 176.117 -0.038 0.000 1.048 495 I CA -0.985 60.315 61.300 0.000 0.000 1.062 495 I CB 2.282 40.246 38.000 -0.061 0.000 1.238 495 I HN 0.090 nan 8.210 nan 0.000 0.426 496 V N 5.882 125.728 119.914 -0.114 0.000 2.326 496 V HA 0.479 4.601 4.120 0.002 0.000 0.281 496 V C -0.214 175.831 176.094 -0.082 0.000 1.015 496 V CA 0.155 62.355 62.300 -0.166 0.000 0.823 496 V CB 1.603 33.185 31.823 -0.402 0.000 1.009 496 V HN 0.887 nan 8.190 nan 0.000 0.436 497 T N 3.410 117.956 114.554 -0.014 0.000 2.944 497 T HA 0.469 4.820 4.350 0.002 0.000 0.284 497 T C 0.140 174.817 174.700 -0.038 0.000 1.010 497 T CA 0.053 62.175 62.100 0.036 0.000 1.025 497 T CB 1.501 70.430 68.868 0.101 0.000 1.079 497 T HN 0.918 nan 8.240 nan 0.000 0.516 498 D N 0.967 121.343 120.400 -0.039 0.000 2.670 498 D HA 0.166 4.808 4.640 0.002 0.000 0.255 498 D C -0.203 176.224 176.300 0.212 0.000 1.286 498 D CA -0.355 53.494 54.000 -0.251 0.000 0.830 498 D CB -0.108 40.533 40.800 -0.266 0.000 1.065 498 D HN 0.242 nan 8.370 nan 0.000 0.486 499 S N 0.439 116.361 115.700 0.371 0.000 2.488 499 S HA 0.108 4.579 4.470 0.002 0.000 0.310 499 S C 1.026 175.878 174.600 0.420 0.000 1.093 499 S CA -0.485 57.951 58.200 0.393 0.000 1.129 499 S CB 1.214 64.578 63.200 0.274 0.000 0.989 499 S HN 0.150 nan 8.310 nan 0.000 0.479 500 Q N 3.080 123.093 119.800 0.356 0.000 2.124 500 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 500 Q C 1.150 177.178 176.000 0.046 0.000 0.977 500 Q CA 1.653 57.427 55.803 -0.048 0.000 0.850 500 Q CB -0.184 28.410 28.738 -0.241 0.000 0.901 500 Q HN 0.979 nan 8.270 nan 0.000 0.429 501 Y N 0.548 120.871 120.300 0.038 0.000 2.049 501 Y HA -0.307 4.244 4.550 0.002 0.000 0.277 501 Y C 2.133 178.054 175.900 0.035 0.000 1.143 501 Y CA 1.980 60.100 58.100 0.034 0.000 1.115 501 Y CB -0.765 37.727 38.460 0.053 0.000 0.975 501 Y HN 0.108 nan 8.280 nan 0.000 0.487 502 A N 0.996 123.751 122.820 -0.108 0.000 1.908 502 A HA -0.190 4.131 4.320 0.002 0.000 0.218 502 A C 2.465 179.953 177.584 -0.161 0.000 1.181 502 A CA 1.755 53.662 52.037 -0.217 0.000 0.627 502 A CB -1.289 17.727 19.000 0.026 0.000 0.818 502 A HN 0.671 nan 8.150 nan 0.000 0.445 503 L N -0.585 120.612 121.223 -0.043 0.000 1.970 503 L HA -0.176 4.165 4.340 0.002 0.000 0.212 503 L C 2.622 179.453 176.870 -0.065 0.000 1.071 503 L CA 2.112 56.938 54.840 -0.023 0.000 0.751 503 L CB -1.194 40.879 42.059 0.024 0.000 0.889 503 L HN 0.462 nan 8.230 nan 0.000 0.432 504 G N 0.480 109.221 108.800 -0.098 0.000 2.553 504 G HA2 -0.342 3.619 3.960 0.002 0.000 0.218 504 G HA3 -0.342 3.619 3.960 0.002 0.000 0.218 504 G C 1.519 176.394 174.900 -0.040 0.000 1.195 504 G CA 1.334 46.393 45.100 -0.068 0.000 0.779 504 G HN 0.466 nan 8.290 nan 0.000 0.577 505 I N 0.320 120.786 120.570 -0.174 0.000 2.194 505 I HA -0.212 3.959 4.170 0.002 0.000 0.246 505 I C 2.625 178.706 176.117 -0.060 0.000 1.093 505 I CA 1.204 62.396 61.300 -0.179 0.000 1.355 505 I CB -0.257 37.466 38.000 -0.461 0.000 1.046 505 I HN 0.180 nan 8.210 nan 0.000 0.413 506 I N -0.257 120.284 120.570 -0.049 0.000 2.852 506 I HA -0.154 4.018 4.170 0.002 0.000 0.264 506 I C 2.434 178.620 176.117 0.115 0.000 1.179 506 I CA 0.589 61.913 61.300 0.040 0.000 1.480 506 I CB -0.248 37.754 38.000 0.003 0.000 1.111 506 I HN 0.179 nan 8.210 nan 0.000 0.441 507 Q N 0.745 120.594 119.800 0.081 0.000 2.291 507 Q HA -0.115 4.226 4.340 0.002 0.000 0.206 507 Q C 2.268 178.370 176.000 0.169 0.000 0.976 507 Q CA 1.374 57.238 55.803 0.103 0.000 0.875 507 Q CB -0.177 28.604 28.738 0.073 0.000 0.927 507 Q HN 0.573 nan 8.270 nan 0.000 0.450 508 A N 0.446 123.394 122.820 0.214 0.000 2.209 508 A HA -0.124 4.198 4.320 0.002 0.000 0.212 508 A C 0.765 178.532 177.584 0.304 0.000 1.158 508 A CA 0.336 52.562 52.037 0.315 0.000 0.742 508 A CB -0.093 19.100 19.000 0.322 0.000 0.790 508 A HN 0.419 nan 8.150 nan 0.000 0.472 509 Q N -1.843 118.075 119.800 0.197 0.000 2.451 509 Q HA -0.134 4.208 4.340 0.002 0.000 0.305 509 Q C -2.289 173.732 176.000 0.035 0.000 1.345 509 Q CA 0.294 56.106 55.803 0.014 0.000 0.854 509 Q CB -1.541 27.154 28.738 -0.071 0.000 1.162 509 Q HN 0.463 nan 8.270 nan 0.000 0.440 510 P HA -0.044 nan 4.420 nan 0.000 0.269 510 P C 0.124 177.486 177.300 0.102 0.000 1.217 510 P CA 0.650 63.813 63.100 0.106 0.000 0.783 510 P CB 0.464 32.234 31.700 0.117 0.000 0.898 511 D N -1.422 118.997 120.400 0.031 0.000 2.497 511 D HA 0.039 4.681 4.640 0.002 0.000 0.256 511 D C -0.337 175.902 176.300 -0.100 0.000 1.273 511 D CA 0.004 53.989 54.000 -0.024 0.000 0.812 511 D CB 0.070 40.821 40.800 -0.081 0.000 1.190 511 D HN 0.463 nan 8.370 nan 0.000 0.524 512 Q N -0.758 119.019 119.800 -0.038 0.000 2.438 512 Q HA 0.532 4.873 4.340 0.002 0.000 0.272 512 Q C -1.996 174.018 176.000 0.024 0.000 0.994 512 Q CA -0.784 54.992 55.803 -0.045 0.000 0.887 512 Q CB 1.747 30.445 28.738 -0.066 0.000 1.432 512 Q HN -0.002 nan 8.270 nan 0.000 0.392 513 S N 0.879 116.599 115.700 0.034 0.000 2.533 513 S HA 0.245 4.716 4.470 0.002 0.000 0.271 513 S C 0.093 174.734 174.600 0.068 0.000 1.143 513 S CA -0.248 58.018 58.200 0.111 0.000 0.891 513 S CB 2.089 65.436 63.200 0.244 0.000 1.105 513 S HN 0.773 nan 8.310 nan 0.000 0.468 514 E N 1.709 121.935 120.200 0.044 0.000 2.114 514 E HA -0.101 4.251 4.350 0.002 0.000 0.199 514 E C 0.597 177.223 176.600 0.044 0.000 1.008 514 E CA 1.407 57.816 56.400 0.015 0.000 0.810 514 E CB 0.009 29.695 29.700 -0.024 0.000 0.739 514 E HN 0.548 nan 8.360 nan 0.000 0.456 515 S N -0.008 115.755 115.700 0.106 0.000 2.531 515 S HA -0.019 4.453 4.470 0.002 0.000 0.279 515 S C 0.887 175.508 174.600 0.035 0.000 1.305 515 S CA -0.438 57.818 58.200 0.093 0.000 1.058 515 S CB 1.222 64.519 63.200 0.162 0.000 0.899 515 S HN 0.181 nan 8.310 nan 0.000 0.493 516 E N 4.363 124.566 120.200 0.006 0.000 2.017 516 E HA -0.145 4.206 4.350 0.002 0.000 0.193 516 E C 1.771 178.326 176.600 -0.075 0.000 0.997 516 E CA 1.831 58.213 56.400 -0.029 0.000 0.804 516 E CB -0.578 29.108 29.700 -0.023 0.000 0.757 516 E HN 0.687 nan 8.360 nan 0.000 0.448 517 L N 0.173 121.350 121.223 -0.077 0.000 2.051 517 L HA -0.169 4.172 4.340 0.002 0.000 0.214 517 L C 2.257 179.003 176.870 -0.207 0.000 1.076 517 L CA 1.818 56.563 54.840 -0.158 0.000 0.758 517 L CB -0.766 41.248 42.059 -0.075 0.000 0.890 517 L HN 0.184 nan 8.230 nan 0.000 0.433 518 V N 0.047 119.896 119.914 -0.109 0.000 2.515 518 V HA -0.273 3.848 4.120 0.002 0.000 0.250 518 V C 2.257 178.277 176.094 -0.122 0.000 1.058 518 V CA 2.063 64.292 62.300 -0.118 0.000 1.064 518 V CB -0.991 30.781 31.823 -0.085 0.000 0.675 518 V HN 0.587 nan 8.190 nan 0.000 0.461 519 N N -0.239 118.400 118.700 -0.102 0.000 2.188 519 N HA -0.188 4.553 4.740 0.002 0.000 0.184 519 N C 1.894 177.319 175.510 -0.142 0.000 1.018 519 N CA 1.105 54.096 53.050 -0.100 0.000 0.858 519 N CB -0.068 38.373 38.487 -0.078 0.000 0.989 519 N HN 0.628 nan 8.380 nan 0.000 0.426 520 Q N 1.180 120.847 119.800 -0.222 0.000 1.993 520 Q HA -0.126 4.216 4.340 0.002 0.000 0.202 520 Q C 2.159 178.006 176.000 -0.256 0.000 0.984 520 Q CA 1.055 56.689 55.803 -0.282 0.000 0.837 520 Q CB -0.485 27.903 28.738 -0.584 0.000 0.902 520 Q HN 0.437 nan 8.270 nan 0.000 0.423 521 I N 0.949 121.301 120.570 -0.363 0.000 2.285 521 I HA -0.340 3.831 4.170 0.002 0.000 0.253 521 I C 2.325 178.354 176.117 -0.147 0.000 1.104 521 I CA 1.351 62.540 61.300 -0.185 0.000 1.372 521 I CB -0.434 37.465 38.000 -0.168 0.000 1.057 521 I HN 0.224 nan 8.210 nan 0.000 0.431 522 I N 0.617 121.102 120.570 -0.141 0.000 2.277 522 I HA -0.248 3.923 4.170 0.002 0.000 0.243 522 I C 2.651 178.711 176.117 -0.096 0.000 1.094 522 I CA 1.389 62.617 61.300 -0.119 0.000 1.393 522 I CB -0.379 37.588 38.000 -0.055 0.000 1.078 522 I HN 0.319 nan 8.210 nan 0.000 0.417 523 E N 0.701 120.858 120.200 -0.070 0.000 2.110 523 E HA -0.265 4.086 4.350 0.002 0.000 0.193 523 E C 1.961 178.554 176.600 -0.012 0.000 0.988 523 E CA 0.870 57.254 56.400 -0.028 0.000 0.804 523 E CB -0.315 29.373 29.700 -0.020 0.000 0.745 523 E HN 0.456 nan 8.360 nan 0.000 0.458 524 Q N 1.170 120.963 119.800 -0.013 0.000 1.948 524 Q HA -0.138 4.203 4.340 0.002 0.000 0.205 524 Q C 2.585 178.537 176.000 -0.080 0.000 0.992 524 Q CA 1.470 57.268 55.803 -0.009 0.000 0.849 524 Q CB -0.645 28.114 28.738 0.035 0.000 0.918 524 Q HN 0.406 nan 8.270 nan 0.000 0.421 525 L N 0.437 121.550 121.223 -0.183 0.000 2.151 525 L HA -0.247 4.094 4.340 0.002 0.000 0.215 525 L C 2.366 179.099 176.870 -0.228 0.000 1.084 525 L CA 1.036 55.668 54.840 -0.346 0.000 0.764 525 L CB -0.476 41.108 42.059 -0.791 0.000 0.891 525 L HN 0.234 nan 8.230 nan 0.000 0.435 526 I N -1.093 119.434 120.570 -0.072 0.000 2.406 526 I HA -0.214 3.957 4.170 0.002 0.000 0.249 526 I C 2.441 178.602 176.117 0.074 0.000 1.122 526 I CA 0.925 62.286 61.300 0.103 0.000 1.431 526 I CB -0.293 37.857 38.000 0.250 0.000 1.087 526 I HN 0.131 nan 8.210 nan 0.000 0.424 527 K N 0.970 121.393 120.400 0.039 0.000 2.057 527 K HA -0.133 4.188 4.320 0.002 0.000 0.207 527 K C 1.078 177.688 176.600 0.016 0.000 1.049 527 K CA 1.027 57.333 56.287 0.032 0.000 0.931 527 K CB -0.054 32.460 32.500 0.023 0.000 0.714 527 K HN -0.018 nan 8.250 nan 0.000 0.440 528 K N 0.574 120.968 120.400 -0.009 0.000 2.218 528 K HA -0.135 4.187 4.320 0.002 0.000 0.250 528 K C 1.011 177.618 176.600 0.011 0.000 1.024 528 K CA 0.939 57.218 56.287 -0.014 0.000 0.842 528 K CB 0.279 32.751 32.500 -0.046 0.000 1.041 528 K HN 0.154 nan 8.250 nan 0.000 0.522 529 E N -0.695 119.514 120.200 0.015 0.000 2.550 529 E HA 0.124 4.476 4.350 0.002 0.000 0.206 529 E C -0.794 175.827 176.600 0.036 0.000 0.845 529 E CA 0.013 56.430 56.400 0.027 0.000 1.461 529 E CB 0.555 30.268 29.700 0.022 0.000 1.452 529 E HN 0.300 nan 8.360 nan 0.000 0.780 530 K N 1.418 121.838 120.400 0.033 0.000 2.761 530 K HA 0.305 4.627 4.320 0.002 0.000 0.257 530 K C -1.654 174.979 176.600 0.054 0.000 1.053 530 K CA -0.358 55.958 56.287 0.050 0.000 1.035 530 K CB 2.428 34.957 32.500 0.048 0.000 1.267 530 K HN -0.103 nan 8.250 nan 0.000 0.505 531 V N 2.977 122.925 119.914 0.056 0.000 2.435 531 V HA 0.362 4.483 4.120 0.002 0.000 0.290 531 V C -0.814 175.344 176.094 0.105 0.000 1.030 531 V CA -0.841 61.487 62.300 0.047 0.000 0.881 531 V CB 1.039 32.850 31.823 -0.020 0.000 0.983 531 V HN 0.596 nan 8.190 nan 0.000 0.445 532 Y N 5.920 126.220 120.300 0.001 0.000 2.331 532 Y HA 0.747 5.298 4.550 0.002 0.000 0.334 532 Y C -1.061 174.840 175.900 0.002 0.000 0.960 532 Y CA -0.912 57.195 58.100 0.011 0.000 1.130 532 Y CB 1.676 40.143 38.460 0.011 0.000 1.164 532 Y HN 0.632 nan 8.280 nan 0.000 0.458 533 L N 5.952 126.765 121.223 -0.683 0.000 2.342 533 L HA 1.008 5.350 4.340 0.002 0.000 0.271 533 L C -1.455 175.105 176.870 -0.517 0.000 1.008 533 L CA -0.503 54.104 54.840 -0.388 0.000 0.818 533 L CB 1.814 43.754 42.059 -0.197 0.000 1.296 533 L HN 0.763 nan 8.230 nan 0.000 0.427 534 A N 3.305 126.019 122.820 -0.178 0.000 2.574 534 A HA 0.624 4.945 4.320 0.002 0.000 0.297 534 A C -2.212 175.431 177.584 0.097 0.000 1.062 534 A CA -0.519 51.503 52.037 -0.025 0.000 0.686 534 A CB 0.659 19.738 19.000 0.133 0.000 1.285 534 A HN 0.861 nan 8.150 nan 0.000 0.403 535 W N 1.962 123.246 121.300 -0.027 0.000 2.576 535 W HA 0.699 5.360 4.660 0.002 0.000 0.360 535 W C -0.616 175.915 176.519 0.020 0.000 1.109 535 W CA 0.095 57.438 57.345 -0.004 0.000 1.237 535 W CB 1.781 31.239 29.460 -0.004 0.000 1.369 535 W HN 1.282 nan 8.180 nan 0.000 0.609 536 V N 1.917 121.050 119.914 -1.303 0.000 3.242 536 V HA 0.689 4.810 4.120 0.002 0.000 0.298 536 V C -3.026 171.913 176.094 -1.924 0.000 1.352 536 V CA -2.598 58.935 62.300 -1.279 0.000 1.052 536 V CB 1.613 33.141 31.823 -0.492 0.000 1.101 536 V HN 0.493 nan 8.190 nan 0.000 0.446 537 P HA 0.707 nan 4.420 nan 0.000 0.282 537 P C -0.570 176.582 177.300 -0.247 0.000 1.249 537 P CA 0.016 62.799 63.100 -0.528 0.000 0.806 537 P CB 1.485 33.103 31.700 -0.136 0.000 0.984 538 A N 1.657 124.437 122.820 -0.068 0.000 2.373 538 A HA 0.604 4.925 4.320 0.002 0.000 0.291 538 A C 0.227 177.891 177.584 0.134 0.000 1.171 538 A CA -0.247 51.797 52.037 0.013 0.000 0.922 538 A CB -0.430 18.605 19.000 0.058 0.000 1.400 538 A HN 0.675 nan 8.150 nan 0.000 0.474 539 H N -1.280 117.785 119.070 -0.009 0.000 4.985 539 H HA -0.146 4.411 4.556 0.002 0.000 0.108 539 H C 0.012 175.340 175.328 -0.001 0.000 0.632 539 H CA 2.084 58.133 56.048 0.001 0.000 1.194 539 H CB -0.729 29.041 29.762 0.013 0.000 0.712 539 H HN 0.469 nan 8.280 nan 0.000 0.551 540 K N 2.148 122.602 120.400 0.091 0.000 2.110 540 K HA 0.260 4.582 4.320 0.002 0.000 0.260 540 K C 0.642 177.234 176.600 -0.013 0.000 1.126 540 K CA 0.693 56.998 56.287 0.029 0.000 1.005 540 K CB 0.184 32.697 32.500 0.022 0.000 1.336 540 K HN 0.411 nan 8.250 nan 0.000 0.369 541 G N 2.856 111.637 108.800 -0.033 0.000 2.380 541 G HA2 0.424 4.385 3.960 0.002 0.000 0.262 541 G HA3 0.424 4.385 3.960 0.002 0.000 0.262 541 G C -0.138 174.736 174.900 -0.044 0.000 1.243 541 G CA -0.339 44.724 45.100 -0.062 0.000 0.865 541 G HN 0.470 nan 8.290 nan 0.000 0.513 542 I N 0.382 120.928 120.570 -0.040 0.000 3.145 542 I HA 0.378 4.549 4.170 0.002 0.000 0.313 542 I C 1.757 177.861 176.117 -0.020 0.000 1.122 542 I CA -0.640 60.648 61.300 -0.021 0.000 0.987 542 I CB 2.068 40.059 38.000 -0.015 0.000 1.236 542 I HN 0.613 nan 8.210 nan 0.000 0.453 543 G N 1.709 110.503 108.800 -0.009 0.000 2.745 543 G HA2 -0.238 3.723 3.960 0.002 0.000 0.225 543 G HA3 -0.238 3.723 3.960 0.002 0.000 0.225 543 G C 0.807 175.590 174.900 -0.195 0.000 1.108 543 G CA 1.099 46.167 45.100 -0.053 0.000 0.749 543 G HN 0.815 nan 8.290 nan 0.000 0.625 544 G N 0.000 108.773 108.800 -0.044 0.000 5.446 544 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 544 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 544 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 544 G HN 0.000 nan 8.290 nan 0.000 0.925