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 3d5s_1_B DATA FIRST_RESID 2 DATA SEQUENCE GSRSTDAERL KHLIVTPSGA GEQNMIGMTP TVIAVHYLDE TEQWEKFGLE DATA SEQUENCE KRQGALELIK KGYTQQLAFR QPSSAFAAFV KRAPSTWLTA YVVKVFSLAV DATA SEQUENCE NLIAIDSQVL cGAVKWLILE KQKPDGVFQE DAPVIHQEMI GGLRNNNEKD DATA SEQUENCE MALTAFVLIS LQEAKDIcEE QVNSLPGSIT KAGDFLEANY MNLQRSYTVA DATA SEQUENCE IAGYALAQMG RLKGPLLNKF LTTAKDKNRW EDPGKQLYNV EATSYALLAL DATA SEQUENCE LQLKDFDFVP PVVRWLNEQR YYGGGYGSTQ ATFMVFQALA QYQKDAP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 175.009 174.900 0.181 0.000 0.946 2 G CA 0.000 45.140 45.100 0.067 0.000 0.502 3 S N -0.823 115.064 115.700 0.311 0.000 2.689 3 S HA 0.711 5.183 4.470 0.004 0.000 0.306 3 S C 0.193 174.896 174.600 0.171 0.000 1.104 3 S CA -0.832 57.496 58.200 0.212 0.000 0.973 3 S CB 1.662 64.974 63.200 0.187 0.000 1.121 3 S HN 0.665 nan 8.310 nan 0.000 0.523 4 R N 1.220 121.788 120.500 0.113 0.000 2.623 4 R HA 0.177 4.519 4.340 0.004 0.000 0.271 4 R C 0.465 176.840 176.300 0.125 0.000 1.043 4 R CA 0.232 56.385 56.100 0.090 0.000 1.083 4 R CB 0.331 30.668 30.300 0.063 0.000 0.974 4 R HN 0.563 nan 8.270 nan 0.000 0.436 5 S N 1.166 116.927 115.700 0.102 0.000 2.579 5 S HA 0.048 4.520 4.470 0.004 0.000 0.275 5 S C -0.275 174.431 174.600 0.176 0.000 1.345 5 S CA -0.462 57.825 58.200 0.144 0.000 1.031 5 S CB 0.578 63.785 63.200 0.011 0.000 0.892 5 S HN 0.556 nan 8.310 nan 0.000 0.529 6 T N 3.915 118.666 114.554 0.329 0.000 2.799 6 T HA 0.068 4.420 4.350 0.004 0.000 0.296 6 T C -0.101 174.674 174.700 0.125 0.000 0.947 6 T CA -0.082 62.165 62.100 0.246 0.000 1.141 6 T CB 0.153 69.201 68.868 0.299 0.000 0.891 6 T HN 0.695 nan 8.240 nan 0.000 0.533 7 D N 2.572 122.968 120.400 -0.005 0.000 2.531 7 D HA 0.090 4.732 4.640 0.004 0.000 0.239 7 D C 1.228 177.389 176.300 -0.230 0.000 1.144 7 D CA 0.069 54.004 54.000 -0.108 0.000 0.869 7 D CB 0.521 41.257 40.800 -0.107 0.000 1.160 7 D HN 0.531 nan 8.370 nan 0.000 0.484 8 A N 4.023 126.652 122.820 -0.319 0.000 2.084 8 A HA -0.222 4.100 4.320 0.004 0.000 0.221 8 A C 1.923 179.114 177.584 -0.654 0.000 1.161 8 A CA 1.574 53.236 52.037 -0.624 0.000 0.653 8 A CB -0.443 18.028 19.000 -0.882 0.000 0.802 8 A HN 0.661 nan 8.150 nan 0.000 0.457 9 E N -0.279 119.709 120.200 -0.354 0.000 2.208 9 E HA -0.069 4.283 4.350 0.004 0.000 0.193 9 E C 1.993 178.463 176.600 -0.216 0.000 0.988 9 E CA 0.613 56.897 56.400 -0.192 0.000 0.828 9 E CB -0.041 29.612 29.700 -0.078 0.000 0.763 9 E HN 0.396 nan 8.360 nan 0.000 0.478 10 R N -0.287 120.002 120.500 -0.352 0.000 2.280 10 R HA 0.058 4.401 4.340 0.004 0.000 0.207 10 R C 1.431 177.541 176.300 -0.316 0.000 1.043 10 R CA 0.484 56.283 56.100 -0.502 0.000 1.006 10 R CB -0.126 29.464 30.300 -1.182 0.000 0.885 10 R HN 0.294 nan 8.270 nan 0.000 0.467 11 L N 1.013 122.020 121.223 -0.359 0.000 2.640 11 L HA 0.115 4.457 4.340 0.004 0.000 0.230 11 L C 1.916 178.554 176.870 -0.386 0.000 1.123 11 L CA 0.034 54.612 54.840 -0.436 0.000 0.900 11 L CB -0.117 41.600 42.059 -0.571 0.000 1.146 11 L HN 0.125 nan 8.230 nan 0.000 0.484 12 K N 0.515 120.819 120.400 -0.161 0.000 2.152 12 K HA -0.225 4.097 4.320 0.004 0.000 0.206 12 K C 1.829 178.431 176.600 0.003 0.000 1.048 12 K CA 1.723 58.026 56.287 0.027 0.000 0.933 12 K CB -0.602 32.005 32.500 0.177 0.000 0.721 12 K HN 0.499 nan 8.250 nan 0.000 0.447 13 H N 1.094 120.163 119.070 -0.002 0.000 2.559 13 H HA 0.054 4.612 4.556 0.003 0.000 0.273 13 H C 1.594 176.935 175.328 0.022 0.000 1.000 13 H CA 0.487 56.546 56.048 0.019 0.000 1.195 13 H CB -0.295 29.475 29.762 0.014 0.000 1.368 13 H HN 0.233 nan 8.280 nan 0.000 0.592 14 L N 0.863 121.765 121.223 -0.537 0.000 2.554 14 L HA 0.063 4.406 4.340 0.004 0.000 0.226 14 L C 0.396 177.213 176.870 -0.089 0.000 1.137 14 L CA 0.001 54.646 54.840 -0.324 0.000 0.863 14 L CB 0.054 41.864 42.059 -0.416 0.000 0.985 14 L HN 0.107 nan 8.230 nan 0.000 0.451 15 I N 1.448 122.001 120.570 -0.027 0.000 2.311 15 I HA 0.133 4.305 4.170 0.004 0.000 0.297 15 I C 0.080 176.234 176.117 0.061 0.000 1.131 15 I CA 0.248 61.581 61.300 0.053 0.000 1.289 15 I CB 0.275 38.337 38.000 0.103 0.000 1.446 15 I HN -0.231 nan 8.210 nan 0.000 0.524 16 V N 5.352 125.306 119.914 0.066 0.000 2.815 16 V HA 0.415 4.537 4.120 0.004 0.000 0.314 16 V C 0.453 176.592 176.094 0.076 0.000 1.064 16 V CA -0.656 61.688 62.300 0.074 0.000 0.952 16 V CB 2.487 34.358 31.823 0.082 0.000 1.020 16 V HN 0.630 nan 8.190 nan 0.000 0.439 17 T N 5.874 120.471 114.554 0.072 0.000 2.780 17 T HA 0.338 4.690 4.350 0.004 0.000 0.294 17 T C -2.427 172.318 174.700 0.075 0.000 0.949 17 T CA -0.582 61.559 62.100 0.070 0.000 1.074 17 T CB 1.037 69.943 68.868 0.063 0.000 0.910 17 T HN 0.523 nan 8.240 nan 0.000 0.501 18 P HA 0.372 nan 4.420 nan 0.000 0.285 18 P C -0.874 176.474 177.300 0.081 0.000 1.259 18 P CA -0.457 62.693 63.100 0.083 0.000 0.794 18 P CB 1.126 32.884 31.700 0.098 0.000 0.940 19 S N 0.904 116.647 115.700 0.070 0.000 2.705 19 S HA 0.862 5.334 4.470 0.004 0.000 0.280 19 S C 0.059 174.692 174.600 0.056 0.000 1.174 19 S CA -0.095 58.150 58.200 0.076 0.000 0.823 19 S CB 1.254 64.498 63.200 0.073 0.000 1.162 19 S HN 0.878 nan 8.310 nan 0.000 0.487 20 G N 0.174 109.017 108.800 0.072 0.000 2.627 20 G HA2 0.432 4.394 3.960 0.004 0.000 0.214 20 G HA3 0.432 4.394 3.960 0.004 0.000 0.214 20 G C 0.118 175.026 174.900 0.014 0.000 1.331 20 G CA -0.053 45.074 45.100 0.043 0.000 0.891 20 G HN 1.824 nan 8.290 nan 0.000 0.539 21 A N -1.327 121.402 122.820 -0.152 0.000 2.829 21 A HA 0.828 5.150 4.320 0.004 0.000 0.248 21 A C 2.305 179.208 177.584 -1.135 0.000 1.654 21 A CA 1.045 52.731 52.037 -0.585 0.000 0.860 21 A CB -0.448 18.204 19.000 -0.580 0.000 1.696 21 A HN 2.484 nan 8.150 nan 0.000 0.576 22 G N -1.179 106.500 108.800 -1.869 0.000 2.475 22 G HA2 -0.187 3.775 3.960 0.004 0.000 0.220 22 G HA3 -0.187 3.775 3.960 0.004 0.000 0.220 22 G C 1.146 175.777 174.900 -0.448 0.000 1.125 22 G CA 1.550 45.967 45.100 -1.137 0.000 0.755 22 G HN 0.770 nan 8.290 nan 0.000 0.565 23 E N -1.004 118.970 120.200 -0.375 0.000 2.110 23 E HA 0.022 4.374 4.350 0.004 0.000 0.193 23 E C 2.412 178.882 176.600 -0.218 0.000 0.950 23 E CA 0.412 56.706 56.400 -0.177 0.000 0.840 23 E CB -0.114 29.552 29.700 -0.057 0.000 0.809 23 E HN 0.317 nan 8.360 nan 0.000 0.465 24 Q N 1.550 121.166 119.800 -0.307 0.000 2.135 24 Q HA -0.221 4.121 4.340 0.004 0.000 0.204 24 Q C 1.731 177.653 176.000 -0.130 0.000 0.981 24 Q CA 1.853 57.482 55.803 -0.290 0.000 0.856 24 Q CB -0.196 28.416 28.738 -0.210 0.000 0.902 24 Q HN 0.099 nan 8.270 nan 0.000 0.425 25 N N -1.410 117.223 118.700 -0.112 0.000 2.166 25 N HA -0.141 4.601 4.740 0.004 0.000 0.186 25 N C 1.277 176.808 175.510 0.035 0.000 1.019 25 N CA 1.654 54.698 53.050 -0.009 0.000 0.856 25 N CB 0.000 38.502 38.487 0.025 0.000 0.993 25 N HN 0.235 nan 8.380 nan 0.000 0.426 26 M N -0.014 119.599 119.600 0.022 0.000 2.319 26 M HA 0.022 4.504 4.480 0.004 0.000 0.265 26 M C 1.848 178.243 176.300 0.158 0.000 1.068 26 M CA 0.746 56.110 55.300 0.107 0.000 1.118 26 M CB -0.738 31.947 32.600 0.142 0.000 1.395 26 M HN 0.269 nan 8.290 nan 0.000 0.435 27 I N -0.341 120.269 120.570 0.067 0.000 2.226 27 I HA -0.188 3.984 4.170 0.004 0.000 0.245 27 I C 2.460 178.634 176.117 0.094 0.000 1.100 27 I CA 1.382 62.716 61.300 0.057 0.000 1.374 27 I CB -0.823 37.135 38.000 -0.071 0.000 1.057 27 I HN 0.311 nan 8.210 nan 0.000 0.413 28 G N 0.038 108.883 108.800 0.075 0.000 2.430 28 G HA2 -0.189 3.773 3.960 0.004 0.000 0.216 28 G HA3 -0.189 3.773 3.960 0.004 0.000 0.216 28 G C 1.733 176.705 174.900 0.120 0.000 1.146 28 G CA 0.127 45.282 45.100 0.092 0.000 0.793 28 G HN 0.200 nan 8.290 nan 0.000 0.537 29 M N 0.581 120.262 119.600 0.136 0.000 2.175 29 M HA -0.050 4.433 4.480 0.004 0.000 0.264 29 M C 2.658 179.073 176.300 0.192 0.000 1.063 29 M CA 1.333 56.727 55.300 0.157 0.000 1.119 29 M CB -0.237 32.467 32.600 0.172 0.000 1.377 29 M HN 0.210 nan 8.290 nan 0.000 0.415 30 T N 1.576 116.272 114.554 0.237 0.000 2.570 30 T HA -0.138 4.214 4.350 0.004 0.000 0.266 30 T C -0.849 174.028 174.700 0.295 0.000 1.071 30 T CA 2.046 64.351 62.100 0.341 0.000 1.172 30 T CB -1.686 67.434 68.868 0.420 0.000 0.864 30 T HN 0.378 nan 8.240 nan 0.000 0.421 31 P HA -0.103 nan 4.420 nan 0.000 0.216 31 P C 1.443 178.783 177.300 0.068 0.000 1.153 31 P CA 1.559 64.737 63.100 0.129 0.000 0.858 31 P CB -0.368 31.389 31.700 0.096 0.000 0.789 32 T N 0.017 114.626 114.554 0.093 0.000 2.777 32 T HA -0.053 4.299 4.350 0.004 0.000 0.266 32 T C 2.059 176.825 174.700 0.110 0.000 1.040 32 T CA 1.052 63.205 62.100 0.087 0.000 1.141 32 T CB -0.958 67.969 68.868 0.098 0.000 0.868 32 T HN -0.113 nan 8.240 nan 0.000 0.444 33 V N 1.098 121.095 119.914 0.137 0.000 2.295 33 V HA -0.112 4.011 4.120 0.004 0.000 0.246 33 V C 2.364 178.531 176.094 0.122 0.000 1.049 33 V CA 1.310 63.696 62.300 0.144 0.000 1.024 33 V CB -0.471 31.463 31.823 0.185 0.000 0.648 33 V HN 0.340 nan 8.190 nan 0.000 0.447 34 I N 0.203 120.823 120.570 0.083 0.000 2.315 34 I HA -0.121 4.051 4.170 0.004 0.000 0.248 34 I C 2.378 178.507 176.117 0.021 0.000 1.117 34 I CA 1.511 62.809 61.300 -0.004 0.000 1.404 34 I CB -0.619 37.339 38.000 -0.070 0.000 1.071 34 I HN 0.193 nan 8.210 nan 0.000 0.419 35 A N -0.450 122.334 122.820 -0.060 0.000 1.858 35 A HA -0.171 4.151 4.320 0.004 0.000 0.216 35 A C 2.399 179.977 177.584 -0.010 0.000 1.190 35 A CA 2.179 54.115 52.037 -0.169 0.000 0.617 35 A CB -1.245 17.640 19.000 -0.192 0.000 0.827 35 A HN 0.256 nan 8.150 nan 0.000 0.443 36 V N -0.278 119.722 119.914 0.143 0.000 2.332 36 V HA -0.315 3.807 4.120 0.004 0.000 0.248 36 V C 2.475 178.724 176.094 0.258 0.000 1.055 36 V CA 2.639 65.133 62.300 0.324 0.000 1.038 36 V CB -1.089 30.927 31.823 0.322 0.000 0.651 36 V HN 0.860 nan 8.190 nan 0.000 0.450 37 H N -0.860 118.274 119.070 0.107 0.000 2.289 37 H HA -0.284 4.274 4.556 0.003 0.000 0.296 37 H C 2.152 177.528 175.328 0.080 0.000 1.091 37 H CA 2.674 58.770 56.048 0.081 0.000 1.274 37 H CB -0.408 29.375 29.762 0.035 0.000 1.364 37 H HN 0.474 nan 8.280 nan 0.000 0.490 38 Y N 0.518 120.793 120.300 -0.041 0.000 2.145 38 Y HA -0.154 4.399 4.550 0.004 0.000 0.286 38 Y C 2.325 178.101 175.900 -0.206 0.000 1.145 38 Y CA 1.736 59.766 58.100 -0.118 0.000 1.148 38 Y CB -0.419 37.985 38.460 -0.093 0.000 0.981 38 Y HN 0.236 nan 8.280 nan 0.000 0.507 39 L N -0.323 120.728 121.223 -0.286 0.000 2.131 39 L HA -0.208 4.135 4.340 0.004 0.000 0.210 39 L C 1.883 178.521 176.870 -0.387 0.000 1.092 39 L CA 1.376 55.864 54.840 -0.586 0.000 0.759 39 L CB -0.553 40.863 42.059 -1.072 0.000 0.903 39 L HN 0.197 nan 8.230 nan 0.000 0.435 40 D N -0.321 120.062 120.400 -0.029 0.000 2.097 40 D HA -0.169 4.473 4.640 0.004 0.000 0.197 40 D C 2.217 178.467 176.300 -0.083 0.000 0.984 40 D CA 0.855 54.933 54.000 0.129 0.000 0.826 40 D CB 0.014 40.894 40.800 0.133 0.000 0.973 40 D HN 0.116 nan 8.370 nan 0.000 0.460 41 E N 0.086 120.148 120.200 -0.231 0.000 2.077 41 E HA -0.104 4.248 4.350 0.004 0.000 0.193 41 E C 1.754 178.192 176.600 -0.270 0.000 0.989 41 E CA 1.329 57.577 56.400 -0.254 0.000 0.800 41 E CB -0.160 29.350 29.700 -0.316 0.000 0.746 41 E HN 0.394 nan 8.360 nan 0.000 0.452 42 T N -1.896 112.404 114.554 -0.422 0.000 3.169 42 T HA 0.099 4.451 4.350 0.004 0.000 0.250 42 T C 0.237 174.779 174.700 -0.263 0.000 1.111 42 T CA 0.264 62.128 62.100 -0.394 0.000 1.010 42 T CB -0.211 68.276 68.868 -0.635 0.000 0.984 42 T HN 0.125 nan 8.240 nan 0.000 0.537 43 E N 0.975 121.057 120.200 -0.196 0.000 2.210 43 E HA -0.208 4.144 4.350 0.004 0.000 0.201 43 E C 0.260 176.799 176.600 -0.101 0.000 1.339 43 E CA 0.264 56.612 56.400 -0.085 0.000 0.699 43 E CB -1.173 28.499 29.700 -0.046 0.000 1.126 43 E HN 0.719 nan 8.360 nan 0.000 0.355 44 Q N -1.352 118.314 119.800 -0.223 0.000 2.198 44 Q HA 0.043 4.385 4.340 0.004 0.000 0.209 44 Q C 0.869 176.814 176.000 -0.091 0.000 0.848 44 Q CA -0.208 55.470 55.803 -0.208 0.000 0.974 44 Q CB 0.280 28.802 28.738 -0.360 0.000 1.115 44 Q HN 0.530 nan 8.270 nan 0.000 0.494 45 W N 1.617 122.957 121.300 0.066 0.000 2.409 45 W HA -0.091 4.571 4.660 0.003 0.000 0.299 45 W C 1.841 178.417 176.519 0.096 0.000 1.203 45 W CA 0.661 58.087 57.345 0.136 0.000 1.298 45 W CB 0.279 29.778 29.460 0.065 0.000 1.127 45 W HN 0.235 nan 8.180 nan 0.000 0.528 46 E N 0.708 121.074 120.200 0.277 0.000 2.021 46 E HA -0.208 4.144 4.350 0.004 0.000 0.200 46 E C 0.944 177.624 176.600 0.134 0.000 1.015 46 E CA 1.203 57.697 56.400 0.155 0.000 0.824 46 E CB -0.449 29.309 29.700 0.096 0.000 0.762 46 E HN 0.158 nan 8.360 nan 0.000 0.454 47 K N 0.005 120.476 120.400 0.117 0.000 3.233 47 K HA 0.043 4.365 4.320 0.004 0.000 0.283 47 K C -0.279 176.439 176.600 0.197 0.000 1.209 47 K CA 0.022 56.371 56.287 0.105 0.000 1.197 47 K CB 0.135 32.668 32.500 0.056 0.000 1.431 47 K HN 0.162 nan 8.250 nan 0.000 0.326 48 F N -1.034 118.929 119.950 0.021 0.000 2.628 48 F HA 0.125 4.654 4.527 0.003 0.000 0.426 48 F C -0.191 175.661 175.800 0.088 0.000 0.863 48 F CA 0.509 58.516 58.000 0.011 0.000 0.867 48 F CB 0.937 39.887 39.000 -0.084 0.000 1.235 48 F HN 0.103 nan 8.300 nan 0.000 0.569 49 G N 2.654 111.413 108.800 -0.069 0.000 2.445 49 G HA2 -0.050 3.912 3.960 0.004 0.000 0.233 49 G HA3 -0.050 3.912 3.960 0.004 0.000 0.233 49 G C 0.465 175.404 174.900 0.064 0.000 1.308 49 G CA -0.105 44.905 45.100 -0.150 0.000 1.179 49 G HN 0.465 nan 8.290 nan 0.000 0.637 50 L N -0.028 121.252 121.223 0.095 0.000 2.137 50 L HA -0.193 4.149 4.340 0.004 0.000 0.213 50 L C 2.753 179.528 176.870 -0.158 0.000 1.085 50 L CA 2.682 57.525 54.840 0.005 0.000 0.760 50 L CB 0.132 42.184 42.059 -0.012 0.000 0.893 50 L HN 0.698 nan 8.230 nan 0.000 0.434 51 E N -0.586 119.548 120.200 -0.110 0.000 2.208 51 E HA -0.184 4.168 4.350 0.004 0.000 0.193 51 E C 1.842 178.360 176.600 -0.136 0.000 0.988 51 E CA 0.790 57.113 56.400 -0.127 0.000 0.828 51 E CB -0.298 29.349 29.700 -0.089 0.000 0.763 51 E HN 0.367 nan 8.360 nan 0.000 0.478 52 K N 0.669 121.007 120.400 -0.104 0.000 2.209 52 K HA -0.076 4.246 4.320 0.004 0.000 0.204 52 K C 2.207 178.769 176.600 -0.063 0.000 1.048 52 K CA 1.086 57.352 56.287 -0.035 0.000 0.940 52 K CB -0.130 32.367 32.500 -0.005 0.000 0.729 52 K HN 0.068 nan 8.250 nan 0.000 0.451 53 R N 1.254 121.506 120.500 -0.413 0.000 2.081 53 R HA -0.207 4.135 4.340 0.004 0.000 0.235 53 R C 2.305 178.379 176.300 -0.376 0.000 1.131 53 R CA 1.572 57.175 56.100 -0.829 0.000 0.960 53 R CB -0.027 29.227 30.300 -1.744 0.000 0.856 53 R HN 0.019 nan 8.270 nan 0.000 0.436 54 Q N -0.102 119.527 119.800 -0.285 0.000 2.170 54 Q HA -0.042 4.300 4.340 0.004 0.000 0.203 54 Q C 1.797 177.736 176.000 -0.101 0.000 0.976 54 Q CA 2.017 57.715 55.803 -0.175 0.000 0.858 54 Q CB -0.591 28.061 28.738 -0.143 0.000 0.907 54 Q HN 0.486 nan 8.270 nan 0.000 0.433 55 G N -0.244 108.511 108.800 -0.076 0.000 2.402 55 G HA2 -0.177 3.786 3.960 0.004 0.000 0.216 55 G HA3 -0.177 3.786 3.960 0.004 0.000 0.216 55 G C 1.464 176.365 174.900 0.002 0.000 1.162 55 G CA 0.906 45.990 45.100 -0.026 0.000 0.777 55 G HN 0.506 nan 8.290 nan 0.000 0.539 56 A N 0.493 123.325 122.820 0.019 0.000 1.902 56 A HA 0.063 4.385 4.320 0.004 0.000 0.217 56 A C 2.334 179.938 177.584 0.032 0.000 1.181 56 A CA 1.376 53.453 52.037 0.065 0.000 0.623 56 A CB -0.455 18.639 19.000 0.156 0.000 0.818 56 A HN 0.283 nan 8.150 nan 0.000 0.443 57 L N -0.233 120.979 121.223 -0.017 0.000 2.079 57 L HA -0.161 4.181 4.340 0.004 0.000 0.210 57 L C 2.339 179.199 176.870 -0.017 0.000 1.081 57 L CA 2.250 57.072 54.840 -0.030 0.000 0.752 57 L CB -1.125 40.889 42.059 -0.076 0.000 0.896 57 L HN 0.485 nan 8.230 nan 0.000 0.433 58 E N -0.678 119.513 120.200 -0.015 0.000 2.110 58 E HA -0.165 4.188 4.350 0.004 0.000 0.193 58 E C 2.279 178.892 176.600 0.021 0.000 0.988 58 E CA 1.005 57.404 56.400 -0.002 0.000 0.804 58 E CB -0.158 29.539 29.700 -0.005 0.000 0.745 58 E HN 0.428 nan 8.360 nan 0.000 0.458 59 L N -0.176 121.067 121.223 0.033 0.000 2.156 59 L HA -0.071 4.271 4.340 0.004 0.000 0.208 59 L C 2.256 179.163 176.870 0.063 0.000 1.095 59 L CA 0.656 55.527 54.840 0.052 0.000 0.770 59 L CB -0.293 41.803 42.059 0.061 0.000 0.914 59 L HN 0.184 nan 8.230 nan 0.000 0.439 60 I N -0.188 120.415 120.570 0.054 0.000 2.202 60 I HA -0.291 3.881 4.170 0.004 0.000 0.242 60 I C 2.537 178.684 176.117 0.051 0.000 1.091 60 I CA 1.337 62.671 61.300 0.056 0.000 1.368 60 I CB -0.292 37.728 38.000 0.033 0.000 1.058 60 I HN 0.183 nan 8.210 nan 0.000 0.410 61 K N 0.938 121.354 120.400 0.026 0.000 2.044 61 K HA -0.264 4.058 4.320 0.004 0.000 0.210 61 K C 2.211 178.870 176.600 0.098 0.000 1.049 61 K CA 1.693 58.003 56.287 0.039 0.000 0.927 61 K CB -0.141 32.367 32.500 0.013 0.000 0.713 61 K HN 0.170 nan 8.250 nan 0.000 0.443 62 K N -0.052 120.394 120.400 0.077 0.000 2.057 62 K HA -0.119 4.204 4.320 0.004 0.000 0.206 62 K C 2.095 178.756 176.600 0.102 0.000 1.050 62 K CA 1.540 57.876 56.287 0.081 0.000 0.935 62 K CB -0.180 32.359 32.500 0.065 0.000 0.715 62 K HN 0.247 nan 8.250 nan 0.000 0.439 63 G N 0.112 108.982 108.800 0.116 0.000 2.404 63 G HA2 -0.306 3.656 3.960 0.004 0.000 0.215 63 G HA3 -0.306 3.656 3.960 0.004 0.000 0.215 63 G C 1.388 176.386 174.900 0.164 0.000 1.174 63 G CA 0.904 46.088 45.100 0.140 0.000 0.780 63 G HN 0.449 nan 8.290 nan 0.000 0.537 64 Y N 2.083 122.385 120.300 0.003 0.000 2.128 64 Y HA -0.193 4.359 4.550 0.004 0.000 0.284 64 Y C 3.055 178.965 175.900 0.017 0.000 1.154 64 Y CA 2.415 60.456 58.100 -0.098 0.000 1.149 64 Y CB -0.603 37.663 38.460 -0.324 0.000 0.976 64 Y HN 0.197 nan 8.280 nan 0.000 0.505 65 T N 0.586 115.143 114.554 0.005 0.000 2.684 65 T HA -0.254 4.098 4.350 0.004 0.000 0.267 65 T C 1.717 176.388 174.700 -0.049 0.000 1.036 65 T CA 1.973 64.040 62.100 -0.056 0.000 1.148 65 T CB -0.310 68.589 68.868 0.051 0.000 0.863 65 T HN 0.494 nan 8.240 nan 0.000 0.436 66 Q N 0.221 120.044 119.800 0.039 0.000 2.167 66 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 66 Q C 2.471 178.583 176.000 0.187 0.000 0.970 66 Q CA 0.979 56.841 55.803 0.098 0.000 0.855 66 Q CB -0.151 28.678 28.738 0.152 0.000 0.911 66 Q HN 0.335 nan 8.270 nan 0.000 0.438 67 Q N 0.890 120.806 119.800 0.194 0.000 2.167 67 Q HA -0.071 4.271 4.340 0.004 0.000 0.202 67 Q C 1.711 177.917 176.000 0.342 0.000 0.970 67 Q CA 1.135 57.135 55.803 0.328 0.000 0.855 67 Q CB -0.087 28.822 28.738 0.285 0.000 0.911 67 Q HN 0.390 nan 8.270 nan 0.000 0.438 68 L N -0.485 120.792 121.223 0.090 0.000 2.191 68 L HA -0.101 4.241 4.340 0.004 0.000 0.212 68 L C 2.067 178.911 176.870 -0.043 0.000 1.103 68 L CA 0.844 55.705 54.840 0.035 0.000 0.769 68 L CB -0.643 41.334 42.059 -0.137 0.000 0.908 68 L HN 0.234 nan 8.230 nan 0.000 0.438 69 A N -0.717 122.016 122.820 -0.145 0.000 2.172 69 A HA -0.096 4.226 4.320 0.004 0.000 0.216 69 A C 1.497 178.724 177.584 -0.596 0.000 1.154 69 A CA 1.039 52.842 52.037 -0.392 0.000 0.701 69 A CB -0.445 18.235 19.000 -0.534 0.000 0.789 69 A HN 0.389 nan 8.150 nan 0.000 0.465 70 F N -0.716 119.259 119.950 0.042 0.000 2.653 70 F HA 0.290 4.819 4.527 0.003 0.000 0.304 70 F C 0.960 176.657 175.800 -0.172 0.000 1.092 70 F CA -0.403 57.610 58.000 0.022 0.000 1.279 70 F CB 0.187 39.255 39.000 0.115 0.000 1.044 70 F HN 0.029 nan 8.300 nan 0.000 0.564 71 R N 2.157 122.520 120.500 -0.228 0.000 2.316 71 R HA 0.183 4.525 4.340 0.004 0.000 0.314 71 R C -0.043 175.982 176.300 -0.458 0.000 1.069 71 R CA -0.052 55.603 56.100 -0.743 0.000 0.959 71 R CB 0.447 30.465 30.300 -0.471 0.000 0.987 71 R HN 0.298 nan 8.270 nan 0.000 0.446 72 Q N 4.665 124.158 119.800 -0.512 0.000 2.256 72 Q HA 0.162 4.505 4.340 0.004 0.000 0.232 72 Q C -1.723 174.115 176.000 -0.270 0.000 0.965 72 Q CA -1.957 53.661 55.803 -0.309 0.000 0.908 72 Q CB 0.838 29.407 28.738 -0.282 0.000 1.209 72 Q HN 0.480 nan 8.270 nan 0.000 0.489 73 P HA -0.227 nan 4.420 nan 0.000 0.217 73 P C 1.094 178.323 177.300 -0.118 0.000 1.148 73 P CA 1.672 64.703 63.100 -0.116 0.000 0.834 73 P CB 0.126 31.785 31.700 -0.068 0.000 0.783 74 S N -3.190 112.408 115.700 -0.169 0.000 2.522 74 S HA 0.043 4.515 4.470 0.004 0.000 0.227 74 S C 1.202 175.655 174.600 -0.245 0.000 0.986 74 S CA 0.751 58.857 58.200 -0.157 0.000 0.929 74 S CB -0.704 62.374 63.200 -0.203 0.000 0.769 74 S HN 0.032 nan 8.310 nan 0.000 0.529 75 S N -0.661 114.840 115.700 -0.331 0.000 2.659 75 S HA -0.111 4.361 4.470 0.004 0.000 0.264 75 S C 0.485 174.768 174.600 -0.529 0.000 1.310 75 S CA 0.491 58.503 58.200 -0.313 0.000 1.262 75 S CB -2.061 61.097 63.200 -0.070 0.000 1.548 75 S HN 1.253 nan 8.310 nan 0.000 0.657 76 A N 0.109 122.405 122.820 -0.873 0.000 2.259 76 A HA 0.786 5.108 4.320 0.004 0.000 0.278 76 A C -0.262 176.838 177.584 -0.807 0.000 1.107 76 A CA 0.108 51.531 52.037 -1.023 0.000 0.828 76 A CB 0.288 18.069 19.000 -2.032 0.000 1.111 76 A HN 0.315 nan 8.150 nan 0.000 0.498 77 F N -1.450 118.285 119.950 -0.358 0.000 2.593 77 F HA 0.736 5.265 4.527 0.003 0.000 0.320 77 F C 0.474 176.211 175.800 -0.105 0.000 1.060 77 F CA 0.233 58.133 58.000 -0.166 0.000 0.940 77 F CB 2.390 41.316 39.000 -0.125 0.000 1.268 77 F HN 0.842 nan 8.300 nan 0.000 0.475 78 A N 0.317 123.213 122.820 0.127 0.000 2.599 78 A HA 0.713 5.036 4.320 0.004 0.000 0.290 78 A C 0.241 177.785 177.584 -0.066 0.000 1.101 78 A CA -0.181 51.889 52.037 0.056 0.000 0.674 78 A CB 0.555 19.593 19.000 0.064 0.000 1.277 78 A HN 1.058 nan 8.150 nan 0.000 0.419 79 A N -0.205 122.486 122.820 -0.215 0.000 1.917 79 A HA 0.263 4.585 4.320 0.004 0.000 0.219 79 A C 0.417 177.416 177.584 -0.975 0.000 1.182 79 A CA 1.884 53.505 52.037 -0.693 0.000 0.633 79 A CB -0.620 17.903 19.000 -0.796 0.000 0.819 79 A HN 0.949 nan 8.150 nan 0.000 0.448 80 F N -2.998 117.010 119.950 0.097 0.000 2.588 80 F HA 0.432 4.961 4.527 0.003 0.000 0.314 80 F C 1.136 177.063 175.800 0.212 0.000 1.069 80 F CA -0.497 57.646 58.000 0.239 0.000 0.931 80 F CB 1.614 40.704 39.000 0.150 0.000 1.260 80 F HN -0.077 nan 8.300 nan 0.000 0.465 81 V N -1.016 119.121 119.914 0.373 0.000 2.720 81 V HA -0.113 4.010 4.120 0.004 0.000 0.256 81 V C 1.228 177.389 176.094 0.112 0.000 1.082 81 V CA 1.468 63.868 62.300 0.167 0.000 1.101 81 V CB -0.649 31.213 31.823 0.066 0.000 0.693 81 V HN 0.715 nan 8.190 nan 0.000 0.479 82 K N 0.601 121.091 120.400 0.150 0.000 2.358 82 K HA 0.281 4.603 4.320 0.004 0.000 0.197 82 K C 0.832 177.499 176.600 0.111 0.000 1.025 82 K CA -0.139 56.206 56.287 0.096 0.000 1.104 82 K CB 0.351 32.891 32.500 0.067 0.000 0.855 82 K HN 0.573 nan 8.250 nan 0.000 0.531 83 R N 1.045 121.647 120.500 0.169 0.000 2.410 83 R HA 0.342 4.684 4.340 0.004 0.000 0.288 83 R C -0.524 175.845 176.300 0.115 0.000 1.051 83 R CA -0.175 56.025 56.100 0.167 0.000 1.021 83 R CB 0.853 31.314 30.300 0.269 0.000 1.032 83 R HN -0.021 nan 8.270 nan 0.000 0.481 84 A N 6.240 129.123 122.820 0.105 0.000 2.567 84 A HA 0.168 4.490 4.320 0.004 0.000 0.240 84 A C -1.980 175.669 177.584 0.108 0.000 1.053 84 A CA -0.952 51.147 52.037 0.103 0.000 0.755 84 A CB -0.302 18.763 19.000 0.108 0.000 0.978 84 A HN 0.616 nan 8.150 nan 0.000 0.507 85 P HA 0.061 nan 4.420 nan 0.000 0.268 85 P C -0.184 177.233 177.300 0.195 0.000 1.205 85 P CA 0.121 63.255 63.100 0.058 0.000 0.771 85 P CB 0.919 32.528 31.700 -0.151 0.000 0.858 86 S N 1.824 117.633 115.700 0.182 0.000 2.475 86 S HA 0.216 4.688 4.470 0.004 0.000 0.281 86 S C 1.354 176.166 174.600 0.353 0.000 1.198 86 S CA -0.347 58.005 58.200 0.253 0.000 1.063 86 S CB 0.051 63.386 63.200 0.225 0.000 0.972 86 S HN 0.400 nan 8.310 nan 0.000 0.486 87 T N 4.532 119.319 114.554 0.388 0.000 2.674 87 T HA -0.113 4.239 4.350 0.004 0.000 0.265 87 T C 1.208 176.092 174.700 0.307 0.000 1.039 87 T CA 1.620 63.955 62.100 0.391 0.000 1.150 87 T CB -0.514 68.515 68.868 0.267 0.000 0.864 87 T HN 0.880 nan 8.240 nan 0.000 0.427 88 W N 1.494 122.861 121.300 0.111 0.000 2.335 88 W HA -0.102 4.560 4.660 0.003 0.000 0.311 88 W C 1.998 178.590 176.519 0.122 0.000 1.213 88 W CA 0.745 58.115 57.345 0.041 0.000 1.274 88 W CB -0.612 28.753 29.460 -0.160 0.000 1.148 88 W HN 0.141 nan 8.180 nan 0.000 0.498 89 L N 0.581 122.026 121.223 0.369 0.000 2.046 89 L HA -0.176 4.166 4.340 0.004 0.000 0.208 89 L C 2.302 179.146 176.870 -0.044 0.000 1.077 89 L CA 2.749 57.695 54.840 0.175 0.000 0.747 89 L CB -1.282 40.931 42.059 0.257 0.000 0.896 89 L HN -0.058 nan 8.230 nan 0.000 0.432 90 T N -0.310 114.288 114.554 0.072 0.000 2.777 90 T HA -0.116 4.236 4.350 0.004 0.000 0.266 90 T C 1.886 176.541 174.700 -0.076 0.000 1.040 90 T CA 1.236 63.375 62.100 0.066 0.000 1.141 90 T CB -0.476 68.536 68.868 0.240 0.000 0.868 90 T HN 0.514 nan 8.240 nan 0.000 0.444 91 A N 0.335 123.118 122.820 -0.062 0.000 1.930 91 A HA -0.049 4.273 4.320 0.004 0.000 0.217 91 A C 2.086 179.488 177.584 -0.304 0.000 1.175 91 A CA 1.170 53.113 52.037 -0.157 0.000 0.627 91 A CB -0.868 18.100 19.000 -0.053 0.000 0.815 91 A HN 0.547 nan 8.150 nan 0.000 0.443 92 Y N 0.356 120.336 120.300 -0.532 0.000 2.293 92 Y HA -0.096 4.456 4.550 0.003 0.000 0.291 92 Y C 2.304 177.861 175.900 -0.572 0.000 1.137 92 Y CA 1.390 59.104 58.100 -0.644 0.000 1.202 92 Y CB -0.231 37.575 38.460 -1.091 0.000 0.990 92 Y HN 0.068 nan 8.280 nan 0.000 0.537 93 V N -1.195 118.318 119.914 -0.668 0.000 2.427 93 V HA -0.275 3.847 4.120 0.004 0.000 0.248 93 V C 2.328 177.878 176.094 -0.907 0.000 1.051 93 V CA 1.639 63.342 62.300 -0.995 0.000 1.048 93 V CB -0.737 30.304 31.823 -1.303 0.000 0.666 93 V HN 0.280 nan 8.190 nan 0.000 0.456 94 V N -0.107 119.465 119.914 -0.569 0.000 2.295 94 V HA -0.296 3.826 4.120 0.004 0.000 0.246 94 V C 2.437 178.346 176.094 -0.308 0.000 1.049 94 V CA 2.366 64.461 62.300 -0.341 0.000 1.024 94 V CB -0.636 31.055 31.823 -0.219 0.000 0.648 94 V HN 0.551 nan 8.190 nan 0.000 0.447 95 K N -0.076 120.066 120.400 -0.430 0.000 2.009 95 K HA -0.192 4.130 4.320 0.004 0.000 0.210 95 K C 2.063 178.476 176.600 -0.310 0.000 1.049 95 K CA 2.052 58.101 56.287 -0.397 0.000 0.929 95 K CB -0.241 31.910 32.500 -0.581 0.000 0.714 95 K HN 0.341 nan 8.250 nan 0.000 0.440 96 V N 0.895 120.489 119.914 -0.534 0.000 2.307 96 V HA -0.208 3.914 4.120 0.004 0.000 0.245 96 V C 2.238 178.417 176.094 0.141 0.000 1.045 96 V CA 1.527 63.690 62.300 -0.229 0.000 1.024 96 V CB -0.586 30.986 31.823 -0.419 0.000 0.651 96 V HN 0.233 nan 8.190 nan 0.000 0.449 97 F N 0.850 120.708 119.950 -0.154 0.000 2.293 97 F HA -0.087 4.442 4.527 0.003 0.000 0.300 97 F C 2.662 178.433 175.800 -0.048 0.000 1.086 97 F CA 1.106 59.069 58.000 -0.061 0.000 1.375 97 F CB -1.290 37.696 39.000 -0.024 0.000 1.045 97 F HN 0.097 nan 8.300 nan 0.000 0.516 98 S N 0.017 115.792 115.700 0.126 0.000 2.383 98 S HA -0.132 4.340 4.470 0.004 0.000 0.227 98 S C 2.039 176.677 174.600 0.064 0.000 1.026 98 S CA 0.651 58.892 58.200 0.068 0.000 0.981 98 S CB -0.444 62.769 63.200 0.020 0.000 0.818 98 S HN 0.203 nan 8.310 nan 0.000 0.472 99 L N 1.083 122.353 121.223 0.078 0.000 2.313 99 L HA 0.215 4.557 4.340 0.004 0.000 0.214 99 L C 2.026 178.929 176.870 0.054 0.000 1.119 99 L CA 0.881 55.744 54.840 0.039 0.000 0.809 99 L CB -0.571 41.485 42.059 -0.004 0.000 0.933 99 L HN 0.275 nan 8.230 nan 0.000 0.449 100 A N -1.406 121.454 122.820 0.067 0.000 2.251 100 A HA 0.089 4.411 4.320 0.004 0.000 0.209 100 A C 1.969 179.534 177.584 -0.031 0.000 1.187 100 A CA 0.716 52.768 52.037 0.025 0.000 0.823 100 A CB -0.726 18.273 19.000 -0.002 0.000 0.846 100 A HN 0.287 nan 8.150 nan 0.000 0.486 101 V N -2.341 117.567 119.914 -0.010 0.000 3.078 101 V HA -0.160 3.962 4.120 0.004 0.000 0.265 101 V C 1.242 177.321 176.094 -0.025 0.000 1.122 101 V CA 2.245 64.524 62.300 -0.036 0.000 1.141 101 V CB -1.137 30.682 31.823 -0.006 0.000 0.735 101 V HN 0.465 nan 8.190 nan 0.000 0.498 102 N N 0.150 118.855 118.700 0.009 0.000 2.373 102 N HA 0.294 5.037 4.740 0.004 0.000 0.181 102 N C 1.379 176.888 175.510 -0.002 0.000 1.082 102 N CA 0.719 53.779 53.050 0.017 0.000 0.885 102 N CB 0.143 38.666 38.487 0.061 0.000 0.977 102 N HN 0.493 nan 8.380 nan 0.000 0.462 103 L N -0.398 120.815 121.223 -0.017 0.000 2.445 103 L HA 0.400 4.742 4.340 0.004 0.000 0.207 103 L C 0.647 177.469 176.870 -0.080 0.000 1.053 103 L CA 0.252 55.073 54.840 -0.032 0.000 0.841 103 L CB -0.033 42.027 42.059 0.002 0.000 1.074 103 L HN 0.083 nan 8.230 nan 0.000 0.479 104 I N -3.446 117.046 120.570 -0.131 0.000 3.264 104 I HA 0.741 4.913 4.170 0.004 0.000 0.315 104 I C -0.410 175.562 176.117 -0.242 0.000 1.154 104 I CA -1.299 59.892 61.300 -0.182 0.000 0.962 104 I CB 1.823 39.686 38.000 -0.229 0.000 1.265 104 I HN -0.195 nan 8.210 nan 0.000 0.463 105 A N 3.555 126.225 122.820 -0.249 0.000 2.492 105 A HA 0.566 4.889 4.320 0.004 0.000 0.254 105 A C -0.338 176.957 177.584 -0.481 0.000 1.091 105 A CA 0.146 52.032 52.037 -0.252 0.000 0.768 105 A CB -0.210 18.692 19.000 -0.163 0.000 1.028 105 A HN 0.521 nan 8.150 nan 0.000 0.498 106 I N 2.818 123.156 120.570 -0.387 0.000 2.466 106 I HA 0.185 4.357 4.170 0.004 0.000 0.289 106 I C -0.578 175.464 176.117 -0.126 0.000 1.026 106 I CA -0.506 60.510 61.300 -0.473 0.000 1.078 106 I CB 1.902 39.696 38.000 -0.343 0.000 1.249 106 I HN 0.651 nan 8.210 nan 0.000 0.429 107 D N 4.339 124.774 120.400 0.059 0.000 2.338 107 D HA 0.121 4.763 4.640 0.004 0.000 0.255 107 D C 1.060 177.442 176.300 0.136 0.000 1.237 107 D CA 0.310 54.386 54.000 0.127 0.000 0.883 107 D CB 1.220 42.141 40.800 0.202 0.000 1.087 107 D HN 0.419 nan 8.370 nan 0.000 0.485 108 S N 3.273 119.023 115.700 0.084 0.000 2.387 108 S HA -0.248 4.224 4.470 0.004 0.000 0.230 108 S C 1.724 176.384 174.600 0.100 0.000 1.035 108 S CA 1.274 59.524 58.200 0.082 0.000 1.014 108 S CB 0.004 63.235 63.200 0.053 0.000 0.836 108 S HN 0.635 nan 8.310 nan 0.000 0.466 109 Q N 0.002 119.859 119.800 0.096 0.000 2.230 109 Q HA -0.006 4.336 4.340 0.004 0.000 0.202 109 Q C 2.179 178.251 176.000 0.120 0.000 0.963 109 Q CA 0.861 56.719 55.803 0.092 0.000 0.866 109 Q CB -0.156 28.625 28.738 0.071 0.000 0.931 109 Q HN 0.379 nan 8.270 nan 0.000 0.452 110 V N 0.539 120.553 119.914 0.167 0.000 2.283 110 V HA -0.226 3.896 4.120 0.004 0.000 0.243 110 V C 2.044 178.286 176.094 0.246 0.000 1.039 110 V CA 1.263 63.698 62.300 0.225 0.000 1.016 110 V CB -0.402 31.619 31.823 0.331 0.000 0.650 110 V HN 0.295 nan 8.190 nan 0.000 0.449 111 L N 0.102 121.474 121.223 0.249 0.000 1.994 111 L HA -0.176 4.167 4.340 0.004 0.000 0.208 111 L C 2.319 179.268 176.870 0.131 0.000 1.071 111 L CA 2.305 57.265 54.840 0.199 0.000 0.745 111 L CB -0.753 41.420 42.059 0.189 0.000 0.892 111 L HN 0.410 nan 8.230 nan 0.000 0.431 112 c N -0.499 118.170 118.600 0.115 0.000 2.468 112 c HA 0.135 4.707 4.570 0.004 0.000 0.277 112 c C 2.678 176.833 174.090 0.108 0.000 1.400 112 c CA 0.133 56.518 56.329 0.093 0.000 1.770 112 c CB -1.845 40.709 42.510 0.074 0.000 1.905 112 c HN 0.725 nan 8.230 nan 0.000 0.519 113 G N 0.824 109.695 108.800 0.118 0.000 2.408 113 G HA2 0.031 3.993 3.960 0.004 0.000 0.217 113 G HA3 0.031 3.993 3.960 0.004 0.000 0.217 113 G C 1.839 176.839 174.900 0.165 0.000 1.150 113 G CA 0.937 46.109 45.100 0.120 0.000 0.776 113 G HN 0.578 nan 8.290 nan 0.000 0.542 114 A N 0.056 122.981 122.820 0.174 0.000 1.929 114 A HA 0.184 4.506 4.320 0.004 0.000 0.216 114 A C 2.568 180.301 177.584 0.247 0.000 1.176 114 A CA 1.524 53.696 52.037 0.225 0.000 0.628 114 A CB -0.475 18.657 19.000 0.220 0.000 0.816 114 A HN 0.213 nan 8.150 nan 0.000 0.444 115 V N 0.080 120.086 119.914 0.153 0.000 2.261 115 V HA -0.267 3.856 4.120 0.004 0.000 0.246 115 V C 2.527 178.707 176.094 0.142 0.000 1.047 115 V CA 2.454 64.819 62.300 0.109 0.000 1.015 115 V CB -0.618 31.242 31.823 0.061 0.000 0.642 115 V HN 0.662 nan 8.190 nan 0.000 0.446 116 K N -1.044 119.444 120.400 0.147 0.000 2.044 116 K HA -0.298 4.024 4.320 0.004 0.000 0.210 116 K C 1.937 178.641 176.600 0.173 0.000 1.049 116 K CA 2.466 58.835 56.287 0.136 0.000 0.927 116 K CB -0.438 32.137 32.500 0.124 0.000 0.713 116 K HN 0.578 nan 8.250 nan 0.000 0.443 117 W N 1.049 122.379 121.300 0.050 0.000 2.358 117 W HA -0.183 4.479 4.660 0.004 0.000 0.303 117 W C 1.362 177.929 176.519 0.080 0.000 1.208 117 W CA 1.480 58.857 57.345 0.053 0.000 1.274 117 W CB -0.257 29.229 29.460 0.043 0.000 1.138 117 W HN 0.055 nan 8.180 nan 0.000 0.515 118 L N -0.002 121.300 121.223 0.132 0.000 2.012 118 L HA -0.265 4.077 4.340 0.004 0.000 0.210 118 L C 2.360 179.251 176.870 0.035 0.000 1.073 118 L CA 1.381 56.180 54.840 -0.068 0.000 0.748 118 L CB -0.973 41.113 42.059 0.045 0.000 0.891 118 L HN -0.007 nan 8.230 nan 0.000 0.431 119 I N -0.722 119.915 120.570 0.113 0.000 2.113 119 I HA -0.284 3.888 4.170 0.004 0.000 0.238 119 I C 2.240 178.337 176.117 -0.033 0.000 1.070 119 I CA 1.491 62.863 61.300 0.119 0.000 1.332 119 I CB -0.588 37.467 38.000 0.092 0.000 1.044 119 I HN 0.053 nan 8.210 nan 0.000 0.402 120 L N -0.227 120.957 121.223 -0.065 0.000 2.083 120 L HA -0.157 4.185 4.340 0.004 0.000 0.209 120 L C 2.283 179.041 176.870 -0.185 0.000 1.083 120 L CA 1.735 56.516 54.840 -0.097 0.000 0.752 120 L CB -0.754 41.279 42.059 -0.044 0.000 0.899 120 L HN 0.288 nan 8.230 nan 0.000 0.433 121 E N -1.138 118.843 120.200 -0.366 0.000 2.340 121 E HA 0.071 4.423 4.350 0.004 0.000 0.198 121 E C 1.414 177.780 176.600 -0.390 0.000 0.961 121 E CA 0.310 56.448 56.400 -0.437 0.000 0.905 121 E CB 0.257 29.510 29.700 -0.744 0.000 0.884 121 E HN 0.298 nan 8.360 nan 0.000 0.491 122 K N 0.768 120.933 120.400 -0.392 0.000 2.374 122 K HA 0.165 4.487 4.320 0.004 0.000 0.202 122 K C 0.400 176.945 176.600 -0.091 0.000 1.040 122 K CA -0.035 56.135 56.287 -0.196 0.000 1.085 122 K CB 1.152 33.540 32.500 -0.186 0.000 0.873 122 K HN 0.079 nan 8.250 nan 0.000 0.539 123 Q N 1.712 121.372 119.800 -0.232 0.000 2.290 123 Q HA 0.171 4.513 4.340 0.004 0.000 0.259 123 Q C -0.566 175.204 176.000 -0.383 0.000 0.941 123 Q CA -0.442 55.019 55.803 -0.571 0.000 0.912 123 Q CB 1.054 29.297 28.738 -0.826 0.000 1.244 123 Q HN -0.130 nan 8.270 nan 0.000 0.441 124 K N 3.852 124.022 120.400 -0.383 0.000 2.180 124 K HA 0.121 4.443 4.320 0.004 0.000 0.251 124 K C -1.886 174.565 176.600 -0.248 0.000 1.014 124 K CA -1.535 54.591 56.287 -0.268 0.000 0.913 124 K CB 0.460 32.803 32.500 -0.260 0.000 1.008 124 K HN 0.487 nan 8.250 nan 0.000 0.490 125 P HA -0.149 nan 4.420 nan 0.000 0.222 125 P C 0.317 177.543 177.300 -0.123 0.000 1.147 125 P CA 1.226 64.248 63.100 -0.130 0.000 0.790 125 P CB 0.118 31.764 31.700 -0.090 0.000 0.780 126 D N -2.007 118.306 120.400 -0.144 0.000 2.325 126 D HA 0.097 4.739 4.640 0.004 0.000 0.225 126 D C 1.409 177.626 176.300 -0.139 0.000 1.096 126 D CA 0.428 54.370 54.000 -0.096 0.000 0.844 126 D CB -0.689 40.077 40.800 -0.057 0.000 0.925 126 D HN 0.207 nan 8.370 nan 0.000 0.513 127 G N -0.354 108.298 108.800 -0.246 0.000 2.241 127 G HA2 -0.280 3.682 3.960 0.004 0.000 0.244 127 G HA3 -0.280 3.682 3.960 0.004 0.000 0.244 127 G C 0.270 174.873 174.900 -0.496 0.000 0.998 127 G CA 0.113 45.038 45.100 -0.291 0.000 0.621 127 G HN 0.377 nan 8.290 nan 0.000 0.519 128 V N 1.563 121.083 119.914 -0.656 0.000 2.740 128 V HA 0.488 4.610 4.120 0.004 0.000 0.303 128 V C 0.491 176.280 176.094 -0.509 0.000 1.054 128 V CA 0.259 62.152 62.300 -0.678 0.000 1.106 128 V CB 0.773 32.107 31.823 -0.816 0.000 0.957 128 V HN 0.210 nan 8.190 nan 0.000 0.486 129 F N 2.962 122.820 119.950 -0.153 0.000 2.421 129 F HA 0.519 5.048 4.527 0.004 0.000 0.337 129 F C 0.508 176.273 175.800 -0.058 0.000 1.105 129 F CA -0.289 57.662 58.000 -0.082 0.000 1.049 129 F CB 1.457 40.449 39.000 -0.013 0.000 1.139 129 F HN 0.437 nan 8.300 nan 0.000 0.479 130 Q N 1.315 121.194 119.800 0.131 0.000 2.345 130 Q HA 0.395 4.737 4.340 0.004 0.000 0.268 130 Q C -1.205 174.861 176.000 0.109 0.000 1.054 130 Q CA -1.206 54.643 55.803 0.076 0.000 0.835 130 Q CB 2.684 31.424 28.738 0.005 0.000 1.339 130 Q HN 0.432 nan 8.270 nan 0.000 0.447 131 E N 1.370 121.631 120.200 0.101 0.000 2.113 131 E HA 0.116 4.468 4.350 0.004 0.000 0.273 131 E C -0.713 175.940 176.600 0.089 0.000 0.924 131 E CA -0.053 56.419 56.400 0.119 0.000 0.764 131 E CB 0.700 30.466 29.700 0.111 0.000 1.104 131 E HN 0.455 nan 8.360 nan 0.000 0.406 132 D N 3.168 123.632 120.400 0.108 0.000 2.389 132 D HA 0.164 4.806 4.640 0.004 0.000 0.206 132 D C -0.340 176.015 176.300 0.092 0.000 1.055 132 D CA 0.298 54.350 54.000 0.087 0.000 0.856 132 D CB 0.739 41.593 40.800 0.090 0.000 0.957 132 D HN 0.366 nan 8.370 nan 0.000 0.509 133 A N 1.900 124.789 122.820 0.115 0.000 2.984 133 A HA 0.479 4.801 4.320 0.004 0.000 0.320 133 A C -2.707 174.933 177.584 0.094 0.000 1.142 133 A CA -1.130 50.969 52.037 0.103 0.000 0.772 133 A CB 0.820 19.894 19.000 0.124 0.000 1.195 133 A HN -0.208 nan 8.150 nan 0.000 0.459 134 P HA 0.143 nan 4.420 nan 0.000 0.266 134 P C 0.563 177.870 177.300 0.013 0.000 1.186 134 P CA 0.158 63.268 63.100 0.015 0.000 0.767 134 P CB 0.570 32.255 31.700 -0.024 0.000 0.820 135 V N 1.222 121.124 119.914 -0.021 0.000 2.811 135 V HA 0.105 4.227 4.120 0.004 0.000 0.302 135 V C 1.514 177.578 176.094 -0.050 0.000 1.063 135 V CA 0.019 62.311 62.300 -0.014 0.000 1.088 135 V CB -0.133 31.671 31.823 -0.032 0.000 0.982 135 V HN 0.445 nan 8.190 nan 0.000 0.485 136 I N 1.267 121.822 120.570 -0.026 0.000 2.179 136 I HA -0.123 4.050 4.170 0.004 0.000 0.242 136 I C 1.442 177.447 176.117 -0.187 0.000 1.088 136 I CA 1.270 62.514 61.300 -0.092 0.000 1.357 136 I CB -0.467 37.475 38.000 -0.097 0.000 1.051 136 I HN 0.715 nan 8.210 nan 0.000 0.409 137 H N 3.234 122.247 119.070 -0.095 0.000 3.045 137 H HA 0.080 4.638 4.556 0.003 0.000 0.254 137 H C 0.862 176.056 175.328 -0.223 0.000 1.747 137 H CA -0.057 55.914 56.048 -0.128 0.000 1.444 137 H CB 0.366 30.053 29.762 -0.125 0.000 1.778 137 H HN 0.380 nan 8.280 nan 0.000 0.544 138 Q N 1.257 120.970 119.800 -0.145 0.000 2.364 138 Q HA -0.140 4.202 4.340 0.004 0.000 0.209 138 Q C 1.876 177.733 176.000 -0.238 0.000 0.977 138 Q CA 0.827 56.499 55.803 -0.218 0.000 0.885 138 Q CB 0.218 28.862 28.738 -0.156 0.000 0.941 138 Q HN 0.736 nan 8.270 nan 0.000 0.464 139 E N 0.331 120.412 120.200 -0.199 0.000 2.427 139 E HA -0.151 4.202 4.350 0.004 0.000 0.196 139 E C 1.668 178.101 176.600 -0.279 0.000 1.028 139 E CA 0.599 56.844 56.400 -0.259 0.000 0.864 139 E CB -0.346 29.039 29.700 -0.526 0.000 0.813 139 E HN 0.531 nan 8.360 nan 0.000 0.514 140 M N 0.246 119.666 119.600 -0.300 0.000 2.556 140 M HA 0.219 4.702 4.480 0.004 0.000 0.245 140 M C 1.815 177.837 176.300 -0.463 0.000 1.128 140 M CA 0.521 55.640 55.300 -0.301 0.000 1.069 140 M CB -0.392 32.066 32.600 -0.237 0.000 1.469 140 M HN 0.098 nan 8.290 nan 0.000 0.494 141 I N -2.179 117.978 120.570 -0.688 0.000 3.812 141 I HA 0.526 4.699 4.170 0.004 0.000 0.320 141 I C 1.062 176.917 176.117 -0.437 0.000 1.276 141 I CA 0.094 60.826 61.300 -0.946 0.000 1.164 141 I CB -0.777 36.315 38.000 -1.513 0.000 1.009 141 I HN 0.425 nan 8.210 nan 0.000 0.431 142 G N 2.005 110.646 108.800 -0.265 0.000 2.596 142 G HA2 -0.382 3.580 3.960 0.004 0.000 0.295 142 G HA3 -0.382 3.580 3.960 0.004 0.000 0.295 142 G C 0.898 175.383 174.900 -0.691 0.000 1.240 142 G CA 0.294 45.289 45.100 -0.175 0.000 0.985 142 G HN 0.604 nan 8.290 nan 0.000 0.555 143 G N -0.778 107.477 108.800 -0.908 0.000 2.535 143 G HA2 0.136 4.099 3.960 0.004 0.000 0.218 143 G HA3 0.136 4.099 3.960 0.004 0.000 0.218 143 G C 1.644 175.739 174.900 -1.342 0.000 1.122 143 G CA 1.382 45.391 45.100 -1.818 0.000 0.769 143 G HN 0.728 nan 8.290 nan 0.000 0.549 144 L N -0.196 120.622 121.223 -0.675 0.000 2.610 144 L HA 0.244 4.586 4.340 0.004 0.000 0.232 144 L C 2.575 179.197 176.870 -0.412 0.000 1.149 144 L CA 0.517 55.123 54.840 -0.390 0.000 0.872 144 L CB -0.145 41.759 42.059 -0.259 0.000 0.992 144 L HN 0.179 nan 8.230 nan 0.000 0.447 145 R N -0.264 119.933 120.500 -0.504 0.000 2.189 145 R HA -0.077 4.265 4.340 0.004 0.000 0.218 145 R C 1.039 177.197 176.300 -0.237 0.000 1.074 145 R CA 0.141 56.038 56.100 -0.339 0.000 0.991 145 R CB -0.039 30.100 30.300 -0.268 0.000 0.883 145 R HN 0.346 nan 8.270 nan 0.000 0.457 146 N N 0.745 119.273 118.700 -0.285 0.000 2.454 146 N HA -0.088 4.654 4.740 0.004 0.000 0.254 146 N C -0.346 175.096 175.510 -0.114 0.000 1.228 146 N CA 0.487 53.439 53.050 -0.163 0.000 0.900 146 N CB 0.799 39.173 38.487 -0.188 0.000 1.089 146 N HN 0.199 nan 8.380 nan 0.000 0.449 147 N N 1.445 120.107 118.700 -0.063 0.000 2.416 147 N HA 0.014 4.756 4.740 0.004 0.000 0.177 147 N C -0.413 175.086 175.510 -0.017 0.000 1.036 147 N CA 0.291 53.317 53.050 -0.040 0.000 0.901 147 N CB 0.135 38.606 38.487 -0.027 0.000 0.976 147 N HN 0.537 nan 8.380 nan 0.000 0.444 148 N N 1.761 120.454 118.700 -0.012 0.000 2.530 148 N HA 0.031 4.773 4.740 0.004 0.000 0.273 148 N C -0.352 175.173 175.510 0.026 0.000 1.173 148 N CA 0.298 53.353 53.050 0.009 0.000 0.967 148 N CB 0.809 39.302 38.487 0.010 0.000 1.109 148 N HN 0.154 nan 8.380 nan 0.000 0.453 149 E N -0.587 119.639 120.200 0.042 0.000 2.476 149 E HA -0.279 4.073 4.350 0.004 0.000 0.251 149 E C 0.565 177.219 176.600 0.090 0.000 1.130 149 E CA 0.474 56.915 56.400 0.069 0.000 0.736 149 E CB -0.747 28.991 29.700 0.065 0.000 1.298 149 E HN 0.596 nan 8.360 nan 0.000 0.400 150 K N 0.558 121.001 120.400 0.071 0.000 2.057 150 K HA -0.175 4.147 4.320 0.004 0.000 0.206 150 K C 1.425 178.093 176.600 0.114 0.000 1.050 150 K CA 1.686 58.014 56.287 0.069 0.000 0.935 150 K CB 0.178 32.698 32.500 0.033 0.000 0.715 150 K HN 0.103 nan 8.250 nan 0.000 0.439 151 D N 0.307 120.788 120.400 0.134 0.000 2.123 151 D HA -0.177 4.465 4.640 0.004 0.000 0.196 151 D C 1.923 178.400 176.300 0.295 0.000 0.992 151 D CA 1.115 55.215 54.000 0.166 0.000 0.833 151 D CB 0.030 40.932 40.800 0.170 0.000 0.954 151 D HN 0.234 nan 8.370 nan 0.000 0.455 152 M N 0.369 120.158 119.600 0.315 0.000 2.123 152 M HA -0.011 4.471 4.480 0.004 0.000 0.263 152 M C 2.364 178.799 176.300 0.225 0.000 1.069 152 M CA 0.758 56.238 55.300 0.301 0.000 1.133 152 M CB -1.028 31.672 32.600 0.167 0.000 1.356 152 M HN -0.051 nan 8.290 nan 0.000 0.415 153 A N 0.209 123.143 122.820 0.190 0.000 1.877 153 A HA -0.176 4.146 4.320 0.004 0.000 0.216 153 A C 2.202 179.921 177.584 0.225 0.000 1.186 153 A CA 1.526 53.682 52.037 0.198 0.000 0.620 153 A CB -0.953 18.187 19.000 0.233 0.000 0.822 153 A HN 0.421 nan 8.150 nan 0.000 0.443 154 L N -0.528 120.824 121.223 0.214 0.000 2.109 154 L HA -0.052 4.291 4.340 0.004 0.000 0.207 154 L C 2.425 179.472 176.870 0.294 0.000 1.086 154 L CA 2.648 57.638 54.840 0.250 0.000 0.760 154 L CB -0.893 41.282 42.059 0.193 0.000 0.910 154 L HN 0.352 nan 8.230 nan 0.000 0.437 155 T N -0.154 114.574 114.554 0.290 0.000 2.777 155 T HA -0.122 4.231 4.350 0.004 0.000 0.266 155 T C 1.919 176.780 174.700 0.268 0.000 1.040 155 T CA 1.266 63.581 62.100 0.360 0.000 1.141 155 T CB -0.470 68.611 68.868 0.355 0.000 0.868 155 T HN 0.510 nan 8.240 nan 0.000 0.444 156 A N 1.178 124.122 122.820 0.206 0.000 1.877 156 A HA -0.058 4.264 4.320 0.004 0.000 0.216 156 A C 2.017 179.631 177.584 0.050 0.000 1.186 156 A CA 1.520 53.611 52.037 0.090 0.000 0.620 156 A CB -1.086 17.938 19.000 0.039 0.000 0.822 156 A HN 0.487 nan 8.150 nan 0.000 0.443 157 F N 0.867 120.807 119.950 -0.017 0.000 2.065 157 F HA -0.214 4.315 4.527 0.004 0.000 0.298 157 F C 2.254 178.003 175.800 -0.084 0.000 1.112 157 F CA 2.322 60.315 58.000 -0.013 0.000 1.212 157 F CB -0.341 38.720 39.000 0.102 0.000 0.975 157 F HN 0.038 nan 8.300 nan 0.000 0.476 158 V N 0.377 120.311 119.914 0.034 0.000 2.343 158 V HA -0.270 3.852 4.120 0.004 0.000 0.247 158 V C 2.296 178.167 176.094 -0.372 0.000 1.051 158 V CA 1.646 63.761 62.300 -0.309 0.000 1.036 158 V CB -0.868 30.552 31.823 -0.673 0.000 0.654 158 V HN 0.446 nan 8.190 nan 0.000 0.451 159 L N -0.151 120.963 121.223 -0.182 0.000 2.046 159 L HA -0.133 4.209 4.340 0.004 0.000 0.208 159 L C 2.251 179.011 176.870 -0.183 0.000 1.077 159 L CA 1.845 56.626 54.840 -0.098 0.000 0.747 159 L CB -0.655 41.415 42.059 0.018 0.000 0.896 159 L HN 0.135 nan 8.230 nan 0.000 0.432 160 I N -0.723 119.706 120.570 -0.236 0.000 2.163 160 I HA -0.291 3.881 4.170 0.004 0.000 0.243 160 I C 2.509 178.475 176.117 -0.252 0.000 1.085 160 I CA 1.553 62.693 61.300 -0.267 0.000 1.347 160 I CB -1.495 36.381 38.000 -0.207 0.000 1.044 160 I HN 0.266 nan 8.210 nan 0.000 0.408 161 S N 0.944 116.435 115.700 -0.349 0.000 2.368 161 S HA -0.106 4.366 4.470 0.004 0.000 0.225 161 S C 2.105 176.583 174.600 -0.204 0.000 1.030 161 S CA 1.077 59.088 58.200 -0.315 0.000 0.999 161 S CB -0.363 62.587 63.200 -0.417 0.000 0.844 161 S HN 0.378 nan 8.310 nan 0.000 0.459 162 L N 1.146 122.252 121.223 -0.194 0.000 2.083 162 L HA -0.171 4.171 4.340 0.004 0.000 0.209 162 L C 2.679 179.498 176.870 -0.085 0.000 1.083 162 L CA 1.276 56.048 54.840 -0.115 0.000 0.752 162 L CB -0.673 41.337 42.059 -0.080 0.000 0.899 162 L HN 0.375 nan 8.230 nan 0.000 0.433 163 Q N -0.008 119.728 119.800 -0.108 0.000 2.119 163 Q HA -0.181 4.162 4.340 0.004 0.000 0.201 163 Q C 1.905 177.864 176.000 -0.069 0.000 0.972 163 Q CA 1.266 57.013 55.803 -0.095 0.000 0.847 163 Q CB 0.018 28.668 28.738 -0.148 0.000 0.903 163 Q HN 0.545 nan 8.270 nan 0.000 0.433 164 E N -0.153 120.005 120.200 -0.071 0.000 2.427 164 E HA -0.023 4.329 4.350 0.004 0.000 0.196 164 E C 1.266 177.855 176.600 -0.019 0.000 1.028 164 E CA 0.569 56.953 56.400 -0.027 0.000 0.864 164 E CB 0.206 29.901 29.700 -0.010 0.000 0.813 164 E HN 0.275 nan 8.360 nan 0.000 0.514 165 A N 0.992 123.792 122.820 -0.034 0.000 2.267 165 A HA 0.038 4.360 4.320 0.004 0.000 0.213 165 A C 1.856 179.439 177.584 -0.003 0.000 1.192 165 A CA 0.030 52.059 52.037 -0.014 0.000 0.851 165 A CB 0.031 19.017 19.000 -0.023 0.000 0.881 165 A HN -0.009 nan 8.150 nan 0.000 0.494 166 K N 0.550 120.944 120.400 -0.011 0.000 2.034 166 K HA -0.257 4.065 4.320 0.004 0.000 0.214 166 K C 1.241 177.844 176.600 0.005 0.000 1.051 166 K CA 2.150 58.434 56.287 -0.005 0.000 0.931 166 K CB -0.169 32.324 32.500 -0.013 0.000 0.715 166 K HN 0.341 nan 8.250 nan 0.000 0.446 167 D N 0.321 120.725 120.400 0.007 0.000 2.104 167 D HA -0.171 4.472 4.640 0.004 0.000 0.194 167 D C 1.810 178.119 176.300 0.014 0.000 0.994 167 D CA 1.141 55.148 54.000 0.011 0.000 0.830 167 D CB -0.089 40.720 40.800 0.015 0.000 0.959 167 D HN 0.227 nan 8.370 nan 0.000 0.452 168 I N 0.014 120.595 120.570 0.018 0.000 2.353 168 I HA -0.154 4.018 4.170 0.004 0.000 0.248 168 I C 1.914 178.047 176.117 0.027 0.000 1.119 168 I CA 0.719 62.033 61.300 0.023 0.000 1.417 168 I CB -1.003 37.015 38.000 0.030 0.000 1.078 168 I HN 0.084 nan 8.210 nan 0.000 0.421 169 c N 0.211 118.826 118.600 0.025 0.000 2.906 169 c HA 0.159 4.731 4.570 0.004 0.000 0.274 169 c C 2.341 176.445 174.090 0.024 0.000 1.257 169 c CA -0.556 55.791 56.329 0.029 0.000 1.695 169 c CB -0.199 42.330 42.510 0.033 0.000 1.958 169 c HN 0.394 nan 8.230 nan 0.000 0.619 170 E N 1.999 122.209 120.200 0.017 0.000 2.035 170 E HA -0.205 4.148 4.350 0.004 0.000 0.204 170 E C 1.912 178.521 176.600 0.016 0.000 1.025 170 E CA 1.645 58.053 56.400 0.014 0.000 0.835 170 E CB -0.225 29.481 29.700 0.010 0.000 0.764 170 E HN 0.589 nan 8.360 nan 0.000 0.457 171 E N 0.264 120.474 120.200 0.016 0.000 2.204 171 E HA -0.189 4.163 4.350 0.004 0.000 0.195 171 E C 1.923 178.535 176.600 0.019 0.000 0.990 171 E CA 1.077 57.487 56.400 0.016 0.000 0.821 171 E CB -0.265 29.444 29.700 0.015 0.000 0.750 171 E HN 0.609 nan 8.360 nan 0.000 0.477 172 Q N -0.305 119.509 119.800 0.024 0.000 2.247 172 Q HA 0.204 4.546 4.340 0.004 0.000 0.211 172 Q C 0.150 176.170 176.000 0.033 0.000 0.861 172 Q CA 0.075 55.896 55.803 0.029 0.000 0.949 172 Q CB 0.842 29.600 28.738 0.033 0.000 1.115 172 Q HN -0.086 nan 8.270 nan 0.000 0.507 173 V N 2.389 122.322 119.914 0.032 0.000 2.276 173 V HA 0.144 4.266 4.120 0.004 0.000 0.268 173 V C 0.453 176.564 176.094 0.027 0.000 1.032 173 V CA -0.584 61.737 62.300 0.035 0.000 0.810 173 V CB 0.673 32.521 31.823 0.042 0.000 1.060 173 V HN 0.341 nan 8.190 nan 0.000 0.446 174 N N 2.099 120.813 118.700 0.023 0.000 2.192 174 N HA -0.181 4.561 4.740 0.004 0.000 0.188 174 N C 1.875 177.394 175.510 0.015 0.000 1.013 174 N CA 1.643 54.703 53.050 0.017 0.000 0.863 174 N CB 0.186 38.682 38.487 0.015 0.000 0.990 174 N HN 0.734 nan 8.380 nan 0.000 0.430 175 S N 0.575 116.287 115.700 0.019 0.000 2.522 175 S HA -0.003 4.469 4.470 0.004 0.000 0.227 175 S C 1.828 176.442 174.600 0.022 0.000 0.986 175 S CA 0.014 58.224 58.200 0.016 0.000 0.929 175 S CB -0.139 63.071 63.200 0.016 0.000 0.769 175 S HN 0.147 nan 8.310 nan 0.000 0.529 176 L N 3.149 124.388 121.223 0.027 0.000 1.990 176 L HA 0.025 4.367 4.340 0.004 0.000 0.213 176 L C -1.027 175.856 176.870 0.022 0.000 1.072 176 L CA 1.983 56.841 54.840 0.030 0.000 0.755 176 L CB -1.551 40.523 42.059 0.025 0.000 0.889 176 L HN 0.142 nan 8.230 nan 0.000 0.432 177 P HA -0.109 nan 4.420 nan 0.000 0.215 177 P C 1.609 178.912 177.300 0.005 0.000 1.157 177 P CA 1.856 64.959 63.100 0.005 0.000 0.868 177 P CB -0.408 31.293 31.700 0.001 0.000 0.788 178 G N -0.910 107.893 108.800 0.004 0.000 2.432 178 G HA2 -0.251 3.711 3.960 0.004 0.000 0.219 178 G HA3 -0.251 3.711 3.960 0.004 0.000 0.219 178 G C 1.846 176.747 174.900 0.000 0.000 1.135 178 G CA 1.034 46.133 45.100 -0.002 0.000 0.767 178 G HN 0.308 nan 8.290 nan 0.000 0.550 179 S N 0.063 115.773 115.700 0.017 0.000 2.368 179 S HA -0.007 4.465 4.470 0.004 0.000 0.224 179 S C 2.402 177.039 174.600 0.063 0.000 1.029 179 S CA 0.797 59.018 58.200 0.036 0.000 0.988 179 S CB -0.256 63.001 63.200 0.095 0.000 0.838 179 S HN 0.362 nan 8.310 nan 0.000 0.462 180 I N 1.184 121.787 120.570 0.055 0.000 2.226 180 I HA -0.169 4.003 4.170 0.004 0.000 0.245 180 I C 2.533 178.664 176.117 0.024 0.000 1.100 180 I CA 1.489 62.815 61.300 0.043 0.000 1.374 180 I CB -0.743 37.262 38.000 0.009 0.000 1.057 180 I HN 0.339 nan 8.210 nan 0.000 0.413 181 T N 0.438 114.997 114.554 0.008 0.000 2.737 181 T HA -0.141 4.211 4.350 0.004 0.000 0.265 181 T C 2.011 176.715 174.700 0.006 0.000 1.038 181 T CA 0.975 63.074 62.100 -0.001 0.000 1.144 181 T CB -0.098 68.766 68.868 -0.008 0.000 0.866 181 T HN 0.131 nan 8.240 nan 0.000 0.434 182 K N 1.399 121.798 120.400 -0.001 0.000 2.063 182 K HA 0.051 4.373 4.320 0.004 0.000 0.208 182 K C 2.567 179.179 176.600 0.019 0.000 1.048 182 K CA 1.400 57.680 56.287 -0.010 0.000 0.928 182 K CB -0.772 31.692 32.500 -0.059 0.000 0.713 182 K HN 0.362 nan 8.250 nan 0.000 0.442 183 A N 0.619 123.459 122.820 0.032 0.000 1.930 183 A HA -0.061 4.261 4.320 0.004 0.000 0.217 183 A C 2.430 180.095 177.584 0.134 0.000 1.175 183 A CA 2.001 54.103 52.037 0.107 0.000 0.627 183 A CB -0.900 18.232 19.000 0.220 0.000 0.815 183 A HN 0.393 nan 8.150 nan 0.000 0.443 184 G N 0.037 108.877 108.800 0.066 0.000 2.421 184 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 184 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 184 G C 1.117 176.031 174.900 0.024 0.000 1.171 184 G CA 1.154 46.267 45.100 0.022 0.000 0.775 184 G HN 0.450 nan 8.290 nan 0.000 0.543 185 D N 0.173 120.594 120.400 0.036 0.000 2.133 185 D HA -0.150 4.492 4.640 0.004 0.000 0.195 185 D C 1.964 178.297 176.300 0.056 0.000 0.997 185 D CA 0.791 54.811 54.000 0.032 0.000 0.840 185 D CB -0.403 40.420 40.800 0.038 0.000 0.947 185 D HN 0.316 nan 8.370 nan 0.000 0.452 186 F N 1.214 121.154 119.950 -0.017 0.000 2.146 186 F HA -0.072 4.457 4.527 0.004 0.000 0.298 186 F C 2.176 177.990 175.800 0.025 0.000 1.096 186 F CA 0.950 58.948 58.000 -0.003 0.000 1.275 186 F CB -0.288 38.704 39.000 -0.014 0.000 1.008 186 F HN -0.120 nan 8.300 nan 0.000 0.480 187 L N -0.014 121.185 121.223 -0.040 0.000 2.017 187 L HA -0.209 4.133 4.340 0.004 0.000 0.208 187 L C 2.504 179.320 176.870 -0.090 0.000 1.073 187 L CA 1.964 56.756 54.840 -0.081 0.000 0.745 187 L CB -0.905 41.176 42.059 0.037 0.000 0.894 187 L HN 0.221 nan 8.230 nan 0.000 0.432 188 E N 0.517 120.665 120.200 -0.087 0.000 2.058 188 E HA -0.244 4.109 4.350 0.004 0.000 0.194 188 E C 2.141 178.705 176.600 -0.059 0.000 0.997 188 E CA 1.297 57.650 56.400 -0.078 0.000 0.801 188 E CB -0.030 29.622 29.700 -0.081 0.000 0.746 188 E HN 0.441 nan 8.360 nan 0.000 0.450 189 A N 0.416 123.171 122.820 -0.108 0.000 2.121 189 A HA -0.097 4.225 4.320 0.004 0.000 0.218 189 A C 1.555 179.057 177.584 -0.136 0.000 1.154 189 A CA 1.173 53.147 52.037 -0.106 0.000 0.679 189 A CB -0.118 18.822 19.000 -0.099 0.000 0.795 189 A HN 0.286 nan 8.150 nan 0.000 0.458 190 N N -2.791 115.787 118.700 -0.203 0.000 2.159 190 N HA 0.044 4.786 4.740 0.004 0.000 0.217 190 N C 0.949 176.409 175.510 -0.083 0.000 1.223 190 N CA -0.017 52.918 53.050 -0.192 0.000 0.896 190 N CB 0.076 38.328 38.487 -0.391 0.000 1.064 190 N HN 0.500 nan 8.380 nan 0.000 0.518 191 Y N 2.389 122.604 120.300 -0.142 0.000 2.114 191 Y HA -0.149 4.404 4.550 0.003 0.000 0.282 191 Y C 2.290 178.168 175.900 -0.036 0.000 1.165 191 Y CA 1.728 59.782 58.100 -0.077 0.000 1.148 191 Y CB 0.050 38.472 38.460 -0.062 0.000 0.972 191 Y HN -0.066 nan 8.280 nan 0.000 0.504 192 M N -0.294 119.340 119.600 0.056 0.000 2.358 192 M HA -0.203 4.279 4.480 0.004 0.000 0.264 192 M C 1.240 177.502 176.300 -0.063 0.000 1.064 192 M CA 1.482 56.783 55.300 0.001 0.000 1.093 192 M CB -1.392 31.232 32.600 0.040 0.000 1.401 192 M HN 0.428 nan 8.290 nan 0.000 0.440 193 N N -0.020 118.637 118.700 -0.072 0.000 2.467 193 N HA 0.141 4.883 4.740 0.004 0.000 0.184 193 N C 0.098 175.557 175.510 -0.085 0.000 1.106 193 N CA -0.276 52.735 53.050 -0.066 0.000 0.892 193 N CB 0.235 38.692 38.487 -0.050 0.000 0.969 193 N HN 0.266 nan 8.380 nan 0.000 0.454 194 L N 1.165 122.301 121.223 -0.145 0.000 2.506 194 L HA -0.045 4.297 4.340 0.004 0.000 0.281 194 L C 1.232 178.043 176.870 -0.097 0.000 1.228 194 L CA 0.227 54.981 54.840 -0.143 0.000 0.850 194 L CB 0.601 42.502 42.059 -0.264 0.000 1.110 194 L HN 0.221 nan 8.230 nan 0.000 0.496 195 Q N 1.564 121.333 119.800 -0.051 0.000 2.422 195 Q HA 0.208 4.550 4.340 0.004 0.000 0.255 195 Q C 0.095 176.093 176.000 -0.003 0.000 0.864 195 Q CA 0.469 56.256 55.803 -0.027 0.000 0.968 195 Q CB 0.650 29.380 28.738 -0.013 0.000 1.130 195 Q HN 0.546 nan 8.270 nan 0.000 0.556 196 R N 0.631 121.143 120.500 0.021 0.000 2.349 196 R HA 0.348 4.691 4.340 0.004 0.000 0.299 196 R C 1.031 177.395 176.300 0.106 0.000 1.027 196 R CA -0.096 56.046 56.100 0.071 0.000 0.958 196 R CB 1.063 31.426 30.300 0.104 0.000 1.047 196 R HN -0.033 nan 8.270 nan 0.000 0.468 197 S N 1.696 117.477 115.700 0.135 0.000 2.383 197 S HA -0.220 4.252 4.470 0.004 0.000 0.229 197 S C 1.564 176.322 174.600 0.264 0.000 1.030 197 S CA 1.289 59.613 58.200 0.207 0.000 1.002 197 S CB -0.313 62.997 63.200 0.182 0.000 0.829 197 S HN 0.663 nan 8.310 nan 0.000 0.467 198 Y N 2.762 123.143 120.300 0.136 0.000 2.097 198 Y HA -0.253 4.299 4.550 0.004 0.000 0.282 198 Y C 2.561 178.509 175.900 0.080 0.000 1.152 198 Y CA 2.105 60.276 58.100 0.119 0.000 1.136 198 Y CB -0.973 37.536 38.460 0.082 0.000 0.975 198 Y HN 0.232 nan 8.280 nan 0.000 0.498 199 T N -0.563 114.087 114.554 0.160 0.000 2.821 199 T HA -0.167 4.185 4.350 0.004 0.000 0.267 199 T C 2.071 176.773 174.700 0.002 0.000 1.046 199 T CA 1.417 63.549 62.100 0.052 0.000 1.139 199 T CB -0.874 68.055 68.868 0.101 0.000 0.871 199 T HN 0.222 nan 8.240 nan 0.000 0.454 200 V N 1.817 121.748 119.914 0.028 0.000 2.287 200 V HA -0.219 3.904 4.120 0.004 0.000 0.248 200 V C 2.933 179.181 176.094 0.256 0.000 1.053 200 V CA 1.876 64.222 62.300 0.077 0.000 1.027 200 V CB -1.202 30.704 31.823 0.139 0.000 0.646 200 V HN 0.576 nan 8.190 nan 0.000 0.447 201 A N -0.484 122.385 122.820 0.081 0.000 1.898 201 A HA -0.158 4.165 4.320 0.004 0.000 0.216 201 A C 2.137 179.674 177.584 -0.079 0.000 1.181 201 A CA 1.908 53.914 52.037 -0.052 0.000 0.620 201 A CB -0.499 18.331 19.000 -0.283 0.000 0.819 201 A HN 0.442 nan 8.150 nan 0.000 0.442 202 I N -0.237 120.157 120.570 -0.293 0.000 2.286 202 I HA -0.017 4.155 4.170 0.004 0.000 0.245 202 I C 2.426 178.419 176.117 -0.207 0.000 1.104 202 I CA 1.227 62.216 61.300 -0.517 0.000 1.397 202 I CB -0.610 36.895 38.000 -0.825 0.000 1.072 202 I HN 0.239 nan 8.210 nan 0.000 0.417 203 A N 0.045 122.843 122.820 -0.037 0.000 2.014 203 A HA 0.108 4.430 4.320 0.004 0.000 0.218 203 A C 2.360 179.964 177.584 0.033 0.000 1.163 203 A CA 1.142 53.222 52.037 0.073 0.000 0.652 203 A CB -1.483 17.669 19.000 0.253 0.000 0.808 203 A HN 0.477 nan 8.150 nan 0.000 0.449 204 G N -1.201 107.653 108.800 0.090 0.000 2.404 204 G HA2 -0.263 3.700 3.960 0.004 0.000 0.215 204 G HA3 -0.263 3.700 3.960 0.004 0.000 0.215 204 G C 1.542 176.275 174.900 -0.279 0.000 1.174 204 G CA 1.258 46.253 45.100 -0.174 0.000 0.780 204 G HN 0.544 nan 8.290 nan 0.000 0.537 205 Y N 2.264 122.404 120.300 -0.266 0.000 2.181 205 Y HA 0.068 4.620 4.550 0.003 0.000 0.288 205 Y C 2.815 178.617 175.900 -0.164 0.000 1.146 205 Y CA 0.888 58.870 58.100 -0.197 0.000 1.164 205 Y CB -0.689 37.751 38.460 -0.033 0.000 0.982 205 Y HN 0.248 nan 8.280 nan 0.000 0.515 206 A N 0.444 123.091 122.820 -0.287 0.000 1.902 206 A HA -0.160 4.162 4.320 0.004 0.000 0.217 206 A C 2.393 179.809 177.584 -0.279 0.000 1.181 206 A CA 1.930 53.762 52.037 -0.341 0.000 0.623 206 A CB -1.150 17.736 19.000 -0.190 0.000 0.818 206 A HN 0.534 nan 8.150 nan 0.000 0.443 207 L N -1.004 120.064 121.223 -0.257 0.000 2.109 207 L HA -0.124 4.219 4.340 0.004 0.000 0.207 207 L C 3.049 179.765 176.870 -0.257 0.000 1.086 207 L CA 0.833 55.516 54.840 -0.262 0.000 0.760 207 L CB -0.476 41.367 42.059 -0.359 0.000 0.910 207 L HN 0.438 nan 8.230 nan 0.000 0.437 208 A N -0.596 122.057 122.820 -0.278 0.000 1.972 208 A HA -0.231 4.091 4.320 0.004 0.000 0.219 208 A C 2.193 179.678 177.584 -0.166 0.000 1.169 208 A CA 1.332 53.233 52.037 -0.226 0.000 0.635 208 A CB -0.375 18.495 19.000 -0.217 0.000 0.810 208 A HN 0.464 nan 8.150 nan 0.000 0.446 209 Q N -0.899 118.774 119.800 -0.211 0.000 2.291 209 Q HA -0.066 4.276 4.340 0.004 0.000 0.205 209 Q C 1.456 177.376 176.000 -0.134 0.000 0.970 209 Q CA 1.382 57.076 55.803 -0.182 0.000 0.876 209 Q CB -0.201 28.357 28.738 -0.300 0.000 0.935 209 Q HN 0.953 nan 8.270 nan 0.000 0.455 210 M N -2.958 116.557 119.600 -0.141 0.000 2.673 210 M HA 0.423 4.905 4.480 0.004 0.000 0.334 210 M C 0.619 176.860 176.300 -0.098 0.000 1.211 210 M CA 0.159 55.397 55.300 -0.104 0.000 0.962 210 M CB 0.435 32.977 32.600 -0.096 0.000 1.343 210 M HN 0.041 nan 8.290 nan 0.000 0.511 211 G N 2.208 110.943 108.800 -0.107 0.000 2.321 211 G HA2 -0.291 3.671 3.960 0.004 0.000 0.287 211 G HA3 -0.291 3.671 3.960 0.004 0.000 0.287 211 G C 0.629 175.462 174.900 -0.111 0.000 1.018 211 G CA 0.584 45.623 45.100 -0.101 0.000 0.855 211 G HN 0.706 nan 8.290 nan 0.000 0.507 212 R N -1.447 118.968 120.500 -0.142 0.000 2.472 212 R HA 0.307 4.650 4.340 0.004 0.000 0.279 212 R C 0.524 176.701 176.300 -0.204 0.000 0.953 212 R CA -0.447 55.564 56.100 -0.148 0.000 1.088 212 R CB 0.566 30.785 30.300 -0.135 0.000 1.197 212 R HN 0.296 nan 8.270 nan 0.000 0.536 213 L N 2.300 123.383 121.223 -0.233 0.000 2.315 213 L HA 0.266 4.608 4.340 0.004 0.000 0.278 213 L C -0.766 175.987 176.870 -0.193 0.000 1.088 213 L CA -0.048 54.616 54.840 -0.294 0.000 0.899 213 L CB -0.114 41.708 42.059 -0.395 0.000 1.277 213 L HN -0.018 nan 8.230 nan 0.000 0.431 214 K N 2.195 122.510 120.400 -0.141 0.000 2.499 214 K HA 0.950 5.272 4.320 0.004 0.000 0.284 214 K C 0.361 176.934 176.600 -0.045 0.000 1.039 214 K CA -0.479 55.760 56.287 -0.079 0.000 0.873 214 K CB -0.389 32.069 32.500 -0.069 0.000 1.545 214 K HN 0.414 nan 8.250 nan 0.000 0.402 215 G N 0.383 109.171 108.800 -0.021 0.000 2.614 215 G HA2 -0.275 3.687 3.960 0.004 0.000 0.303 215 G HA3 -0.275 3.687 3.960 0.004 0.000 0.303 215 G C -1.297 173.613 174.900 0.016 0.000 1.270 215 G CA 0.393 45.491 45.100 -0.004 0.000 0.988 215 G HN 0.634 nan 8.290 nan 0.000 0.551 216 P HA 0.007 nan 4.420 nan 0.000 0.220 216 P C 2.169 179.523 177.300 0.091 0.000 1.148 216 P CA 1.565 64.695 63.100 0.049 0.000 0.803 216 P CB -0.036 31.689 31.700 0.041 0.000 0.782 217 L N -0.702 120.565 121.223 0.073 0.000 2.027 217 L HA -0.117 4.226 4.340 0.004 0.000 0.206 217 L C 2.685 179.645 176.870 0.151 0.000 1.074 217 L CA 1.370 56.285 54.840 0.125 0.000 0.745 217 L CB -1.993 39.994 42.059 -0.120 0.000 0.898 217 L HN -0.053 nan 8.230 nan 0.000 0.433 218 L N -0.018 121.234 121.223 0.049 0.000 2.046 218 L HA -0.218 4.124 4.340 0.004 0.000 0.208 218 L C 2.265 179.244 176.870 0.182 0.000 1.077 218 L CA 1.834 56.728 54.840 0.091 0.000 0.747 218 L CB -0.899 41.167 42.059 0.011 0.000 0.896 218 L HN 0.413 nan 8.230 nan 0.000 0.432 219 N N -0.207 118.566 118.700 0.122 0.000 2.120 219 N HA -0.284 4.459 4.740 0.004 0.000 0.188 219 N C 1.979 177.566 175.510 0.128 0.000 1.024 219 N CA 1.900 55.011 53.050 0.101 0.000 0.852 219 N CB -0.238 38.290 38.487 0.068 0.000 1.003 219 N HN 0.459 nan 8.380 nan 0.000 0.424 220 K N -0.849 119.659 120.400 0.180 0.000 2.026 220 K HA -0.192 4.130 4.320 0.004 0.000 0.208 220 K C 1.980 178.725 176.600 0.242 0.000 1.048 220 K CA 1.376 57.772 56.287 0.181 0.000 0.929 220 K CB -0.475 32.154 32.500 0.216 0.000 0.713 220 K HN 0.248 nan 8.250 nan 0.000 0.439 221 F N 1.799 121.895 119.950 0.242 0.000 2.065 221 F HA -0.227 4.302 4.527 0.003 0.000 0.298 221 F C 1.660 177.636 175.800 0.294 0.000 1.112 221 F CA 1.654 59.837 58.000 0.306 0.000 1.212 221 F CB -0.304 38.831 39.000 0.225 0.000 0.975 221 F HN -0.004 nan 8.300 nan 0.000 0.476 222 L N -0.175 121.073 121.223 0.042 0.000 2.056 222 L HA -0.184 4.158 4.340 0.004 0.000 0.207 222 L C 2.532 179.268 176.870 -0.223 0.000 1.078 222 L CA 1.798 56.492 54.840 -0.243 0.000 0.749 222 L CB -1.385 40.562 42.059 -0.187 0.000 0.901 222 L HN 0.335 nan 8.230 nan 0.000 0.433 223 T N -5.092 109.404 114.554 -0.098 0.000 3.072 223 T HA -0.090 4.262 4.350 0.004 0.000 0.266 223 T C 1.658 176.244 174.700 -0.190 0.000 1.127 223 T CA 1.205 63.242 62.100 -0.105 0.000 1.107 223 T CB -0.421 68.423 68.868 -0.039 0.000 0.910 223 T HN 0.176 nan 8.240 nan 0.000 0.513 224 T N 2.190 116.603 114.554 -0.234 0.000 2.904 224 T HA 0.320 4.673 4.350 0.004 0.000 0.267 224 T C 1.226 175.548 174.700 -0.630 0.000 1.059 224 T CA 0.612 62.537 62.100 -0.292 0.000 1.137 224 T CB -0.583 68.217 68.868 -0.114 0.000 0.879 224 T HN 0.738 nan 8.240 nan 0.000 0.467 225 A N 2.249 124.429 122.820 -1.067 0.000 2.540 225 A HA 0.206 4.528 4.320 0.004 0.000 0.239 225 A C 0.561 177.748 177.584 -0.661 0.000 1.061 225 A CA 0.086 51.300 52.037 -1.371 0.000 0.758 225 A CB 0.150 18.199 19.000 -1.586 0.000 0.991 225 A HN 0.035 nan 8.150 nan 0.000 0.502 226 K N 1.894 121.949 120.400 -0.575 0.000 2.276 226 K HA 0.130 4.453 4.320 0.004 0.000 0.285 226 K C -0.323 176.089 176.600 -0.315 0.000 1.062 226 K CA 0.057 56.132 56.287 -0.354 0.000 0.918 226 K CB 0.565 32.886 32.500 -0.298 0.000 1.055 226 K HN 0.773 nan 8.250 nan 0.000 0.477 227 D N 3.226 123.493 120.400 -0.222 0.000 2.882 227 D HA -0.217 4.425 4.640 0.004 0.000 0.229 227 D C -0.315 175.855 176.300 -0.217 0.000 1.167 227 D CA 1.013 54.906 54.000 -0.179 0.000 0.759 227 D CB -0.546 40.171 40.800 -0.139 0.000 1.088 227 D HN 0.768 nan 8.370 nan 0.000 0.425 228 K N -1.798 118.452 120.400 -0.250 0.000 3.130 228 K HA -0.299 4.023 4.320 0.004 0.000 0.282 228 K C 0.699 177.116 176.600 -0.306 0.000 1.145 228 K CA 1.518 57.635 56.287 -0.283 0.000 0.831 228 K CB -2.237 29.983 32.500 -0.465 0.000 1.226 228 K HN 0.793 nan 8.250 nan 0.000 0.478 229 N N -0.518 118.025 118.700 -0.263 0.000 2.082 229 N HA 0.020 4.762 4.740 0.004 0.000 0.228 229 N C -0.212 175.137 175.510 -0.268 0.000 1.341 229 N CA -0.686 52.275 53.050 -0.148 0.000 0.873 229 N CB 0.694 39.137 38.487 -0.074 0.000 1.137 229 N HN 0.295 nan 8.380 nan 0.000 0.505 230 R N -0.936 119.280 120.500 -0.474 0.000 2.664 230 R HA 0.255 4.597 4.340 0.004 0.000 0.266 230 R C -2.100 173.931 176.300 -0.449 0.000 1.046 230 R CA -0.880 54.873 56.100 -0.578 0.000 0.885 230 R CB 0.752 30.162 30.300 -1.484 0.000 1.254 230 R HN 0.009 nan 8.270 nan 0.000 0.465 231 W N 2.556 123.636 121.300 -0.366 0.000 2.336 231 W HA 0.296 4.958 4.660 0.003 0.000 0.315 231 W C -0.484 175.946 176.519 -0.148 0.000 1.016 231 W CA -0.238 56.984 57.345 -0.205 0.000 1.318 231 W CB 1.917 31.301 29.460 -0.126 0.000 1.247 231 W HN 0.759 nan 8.180 nan 0.000 0.414 232 E N 1.897 122.094 120.200 -0.005 0.000 2.393 232 E HA 0.554 4.906 4.350 0.004 0.000 0.273 232 E C -1.299 175.332 176.600 0.052 0.000 0.918 232 E CA -0.795 55.627 56.400 0.037 0.000 0.773 232 E CB 2.846 32.528 29.700 -0.030 0.000 1.275 232 E HN 0.047 nan 8.360 nan 0.000 0.451 233 D N 1.361 121.815 120.400 0.090 0.000 2.645 233 D HA 0.323 4.966 4.640 0.004 0.000 0.228 233 D C -2.475 173.860 176.300 0.058 0.000 1.148 233 D CA -1.446 52.600 54.000 0.076 0.000 0.860 233 D CB 2.058 42.928 40.800 0.117 0.000 1.548 233 D HN 0.339 nan 8.370 nan 0.000 0.460 234 P HA 0.331 nan 4.420 nan 0.000 0.271 234 P C -0.087 177.227 177.300 0.023 0.000 1.233 234 P CA 0.130 63.242 63.100 0.020 0.000 0.764 234 P CB 0.932 32.638 31.700 0.010 0.000 0.825 235 G N 2.683 111.481 108.800 -0.004 0.000 2.360 235 G HA2 0.141 4.103 3.960 0.004 0.000 0.276 235 G HA3 0.141 4.103 3.960 0.004 0.000 0.276 235 G C -1.336 173.480 174.900 -0.140 0.000 1.256 235 G CA -0.862 44.210 45.100 -0.046 0.000 0.890 235 G HN 0.453 nan 8.290 nan 0.000 0.486 236 K N 0.708 120.898 120.400 -0.350 0.000 2.382 236 K HA 0.192 4.515 4.320 0.004 0.000 0.275 236 K C 0.645 177.073 176.600 -0.287 0.000 1.009 236 K CA -0.435 55.608 56.287 -0.407 0.000 0.970 236 K CB 1.487 33.561 32.500 -0.711 0.000 0.934 236 K HN 0.416 nan 8.250 nan 0.000 0.479 237 Q N 1.457 121.163 119.800 -0.157 0.000 2.224 237 Q HA -0.026 4.316 4.340 0.004 0.000 0.203 237 Q C 1.894 177.855 176.000 -0.066 0.000 0.970 237 Q CA 1.049 56.819 55.803 -0.056 0.000 0.865 237 Q CB -0.102 28.615 28.738 -0.035 0.000 0.922 237 Q HN 0.617 nan 8.270 nan 0.000 0.445 238 L N -0.474 120.653 121.223 -0.160 0.000 2.083 238 L HA -0.224 4.118 4.340 0.004 0.000 0.209 238 L C 1.991 178.928 176.870 0.112 0.000 1.083 238 L CA 1.099 55.865 54.840 -0.122 0.000 0.752 238 L CB -0.447 41.550 42.059 -0.104 0.000 0.899 238 L HN 0.241 nan 8.230 nan 0.000 0.433 239 Y N -0.142 120.172 120.300 0.023 0.000 2.293 239 Y HA -0.156 4.396 4.550 0.003 0.000 0.291 239 Y C 2.517 178.542 175.900 0.208 0.000 1.137 239 Y CA 0.427 58.586 58.100 0.099 0.000 1.202 239 Y CB -1.049 37.408 38.460 -0.005 0.000 0.990 239 Y HN 0.312 nan 8.280 nan 0.000 0.537 240 N N -0.221 118.659 118.700 0.300 0.000 2.188 240 N HA -0.109 4.633 4.740 0.004 0.000 0.184 240 N C 2.066 177.757 175.510 0.303 0.000 1.018 240 N CA 1.035 54.250 53.050 0.275 0.000 0.858 240 N CB -0.604 38.020 38.487 0.230 0.000 0.989 240 N HN 0.177 nan 8.380 nan 0.000 0.426 241 V N 1.581 121.644 119.914 0.249 0.000 2.427 241 V HA -0.162 3.960 4.120 0.004 0.000 0.248 241 V C 2.422 178.601 176.094 0.143 0.000 1.051 241 V CA 1.446 63.863 62.300 0.194 0.000 1.048 241 V CB -0.387 31.349 31.823 -0.144 0.000 0.666 241 V HN 0.360 nan 8.190 nan 0.000 0.456 242 E N 0.291 120.590 120.200 0.165 0.000 2.028 242 E HA -0.216 4.136 4.350 0.004 0.000 0.191 242 E C 2.280 179.016 176.600 0.227 0.000 0.988 242 E CA 1.378 57.891 56.400 0.188 0.000 0.799 242 E CB -0.204 29.700 29.700 0.340 0.000 0.755 242 E HN 0.531 nan 8.360 nan 0.000 0.447 243 A N 0.477 123.492 122.820 0.325 0.000 1.865 243 A HA -0.203 4.119 4.320 0.004 0.000 0.217 243 A C 2.423 180.073 177.584 0.110 0.000 1.191 243 A CA 2.334 54.510 52.037 0.232 0.000 0.623 243 A CB -1.181 18.002 19.000 0.305 0.000 0.826 243 A HN 0.375 nan 8.150 nan 0.000 0.444 244 T N 0.084 114.729 114.554 0.151 0.000 2.833 244 T HA -0.097 4.255 4.350 0.004 0.000 0.269 244 T C 2.183 176.901 174.700 0.029 0.000 1.054 244 T CA 1.591 63.764 62.100 0.121 0.000 1.135 244 T CB -0.281 68.697 68.868 0.182 0.000 0.869 244 T HN 0.487 nan 8.240 nan 0.000 0.466 245 S N 0.293 116.003 115.700 0.017 0.000 2.368 245 S HA -0.037 4.435 4.470 0.004 0.000 0.224 245 S C 1.722 176.213 174.600 -0.181 0.000 1.029 245 S CA 0.772 58.917 58.200 -0.092 0.000 0.988 245 S CB -0.413 62.698 63.200 -0.148 0.000 0.838 245 S HN 0.486 nan 8.310 nan 0.000 0.462 246 Y N 1.904 122.119 120.300 -0.142 0.000 2.181 246 Y HA -0.079 4.473 4.550 0.003 0.000 0.288 246 Y C 2.657 178.388 175.900 -0.282 0.000 1.146 246 Y CA 0.521 58.488 58.100 -0.222 0.000 1.164 246 Y CB -0.919 37.465 38.460 -0.126 0.000 0.982 246 Y HN 0.261 nan 8.280 nan 0.000 0.515 247 A N -0.395 122.314 122.820 -0.186 0.000 1.933 247 A HA -0.189 4.134 4.320 0.004 0.000 0.218 247 A C 2.194 179.669 177.584 -0.180 0.000 1.175 247 A CA 1.676 53.476 52.037 -0.394 0.000 0.628 247 A CB -1.074 16.977 19.000 -1.582 0.000 0.814 247 A HN 0.423 nan 8.150 nan 0.000 0.444 248 L N -0.317 120.824 121.223 -0.136 0.000 2.083 248 L HA -0.074 4.268 4.340 0.004 0.000 0.209 248 L C 2.176 179.018 176.870 -0.045 0.000 1.083 248 L CA 1.624 56.455 54.840 -0.016 0.000 0.752 248 L CB -0.550 41.516 42.059 0.011 0.000 0.899 248 L HN 0.386 nan 8.230 nan 0.000 0.433 249 L N -0.741 120.360 121.223 -0.204 0.000 2.141 249 L HA -0.141 4.201 4.340 0.004 0.000 0.209 249 L C 2.621 179.380 176.870 -0.185 0.000 1.094 249 L CA 0.992 55.621 54.840 -0.352 0.000 0.763 249 L CB -0.818 40.639 42.059 -1.003 0.000 0.908 249 L HN 0.387 nan 8.230 nan 0.000 0.437 250 A N 0.252 123.001 122.820 -0.118 0.000 1.855 250 A HA -0.158 4.164 4.320 0.004 0.000 0.215 250 A C 2.221 179.752 177.584 -0.089 0.000 1.191 250 A CA 1.288 53.287 52.037 -0.064 0.000 0.613 250 A CB -0.751 18.034 19.000 -0.359 0.000 0.829 250 A HN 0.316 nan 8.150 nan 0.000 0.442 251 L N -0.509 120.709 121.223 -0.009 0.000 2.043 251 L HA -0.230 4.112 4.340 0.004 0.000 0.212 251 L C 2.520 179.365 176.870 -0.042 0.000 1.075 251 L CA 1.241 56.100 54.840 0.033 0.000 0.752 251 L CB -0.567 41.588 42.059 0.159 0.000 0.891 251 L HN 0.389 nan 8.230 nan 0.000 0.432 252 L N -1.013 120.219 121.223 0.016 0.000 2.217 252 L HA -0.190 4.152 4.340 0.004 0.000 0.211 252 L C 2.565 179.432 176.870 -0.005 0.000 1.107 252 L CA 0.644 55.509 54.840 0.041 0.000 0.783 252 L CB -0.339 41.814 42.059 0.157 0.000 0.919 252 L HN 0.270 nan 8.230 nan 0.000 0.442 253 Q N 0.483 120.289 119.800 0.010 0.000 2.172 253 Q HA -0.099 4.244 4.340 0.004 0.000 0.200 253 Q C 1.974 177.937 176.000 -0.062 0.000 0.964 253 Q CA 1.411 57.223 55.803 0.015 0.000 0.855 253 Q CB -0.026 28.750 28.738 0.065 0.000 0.918 253 Q HN 0.476 nan 8.270 nan 0.000 0.444 254 L N -0.095 121.058 121.223 -0.117 0.000 2.509 254 L HA 0.113 4.455 4.340 0.004 0.000 0.222 254 L C 0.287 177.027 176.870 -0.216 0.000 1.123 254 L CA 0.211 54.965 54.840 -0.143 0.000 0.856 254 L CB 0.013 41.989 42.059 -0.140 0.000 0.985 254 L HN 0.097 nan 8.230 nan 0.000 0.456 255 K N -0.169 120.009 120.400 -0.371 0.000 3.129 255 K HA -0.230 4.093 4.320 0.004 0.000 0.273 255 K C -0.065 175.989 176.600 -0.909 0.000 1.123 255 K CA 0.721 56.499 56.287 -0.849 0.000 0.800 255 K CB -1.511 30.776 32.500 -0.355 0.000 1.238 255 K HN 0.236 nan 8.250 nan 0.000 0.492 256 D N 0.517 120.601 120.400 -0.527 0.000 2.619 256 D HA 0.092 4.734 4.640 0.004 0.000 0.224 256 D C 0.485 176.712 176.300 -0.121 0.000 1.133 256 D CA -0.398 53.478 54.000 -0.207 0.000 1.017 256 D CB -0.321 40.466 40.800 -0.023 0.000 1.077 256 D HN 0.078 nan 8.370 nan 0.000 0.503 257 F N 0.477 120.522 119.950 0.158 0.000 2.771 257 F HA 0.030 4.559 4.527 0.003 0.000 0.299 257 F C 1.839 177.741 175.800 0.169 0.000 1.177 257 F CA 0.099 58.199 58.000 0.167 0.000 1.450 257 F CB -0.043 39.032 39.000 0.124 0.000 1.114 257 F HN 0.181 nan 8.300 nan 0.000 0.587 258 D N -0.821 119.749 120.400 0.284 0.000 2.162 258 D HA -0.107 4.535 4.640 0.004 0.000 0.203 258 D C 1.865 178.295 176.300 0.218 0.000 0.967 258 D CA 0.989 55.122 54.000 0.222 0.000 0.840 258 D CB -0.238 40.672 40.800 0.184 0.000 0.972 258 D HN 0.205 nan 8.370 nan 0.000 0.482 259 F N 0.094 120.122 119.950 0.130 0.000 2.569 259 F HA 0.024 4.553 4.527 0.003 0.000 0.295 259 F C 1.893 177.788 175.800 0.157 0.000 1.115 259 F CA 0.260 58.337 58.000 0.130 0.000 1.450 259 F CB 0.182 39.268 39.000 0.142 0.000 1.107 259 F HN -0.219 nan 8.300 nan 0.000 0.563 260 V N 1.683 121.827 119.914 0.383 0.000 2.255 260 V HA -0.253 3.869 4.120 0.004 0.000 0.247 260 V C -0.231 175.988 176.094 0.209 0.000 1.051 260 V CA 2.273 64.775 62.300 0.337 0.000 1.018 260 V CB -1.780 30.306 31.823 0.438 0.000 0.641 260 V HN 0.177 nan 8.190 nan 0.000 0.445 261 P HA -0.169 nan 4.420 nan 0.000 0.217 261 P C -1.349 175.978 177.300 0.044 0.000 1.162 261 P CA 2.313 65.473 63.100 0.099 0.000 0.901 261 P CB -1.243 30.517 31.700 0.100 0.000 0.793 262 P HA -0.115 nan 4.420 nan 0.000 0.215 262 P C 1.571 178.919 177.300 0.080 0.000 1.153 262 P CA 1.137 64.237 63.100 0.000 0.000 0.853 262 P CB -0.479 31.149 31.700 -0.121 0.000 0.788 263 V N -0.475 119.511 119.914 0.120 0.000 2.295 263 V HA -0.194 3.928 4.120 0.004 0.000 0.246 263 V C 2.445 178.640 176.094 0.168 0.000 1.049 263 V CA 1.760 64.186 62.300 0.211 0.000 1.024 263 V CB -1.268 30.736 31.823 0.302 0.000 0.648 263 V HN -0.035 nan 8.190 nan 0.000 0.447 264 V N -0.422 119.507 119.914 0.024 0.000 2.407 264 V HA -0.237 3.885 4.120 0.004 0.000 0.248 264 V C 2.578 178.648 176.094 -0.040 0.000 1.055 264 V CA 1.967 64.191 62.300 -0.127 0.000 1.049 264 V CB -0.766 30.764 31.823 -0.489 0.000 0.662 264 V HN 0.436 nan 8.190 nan 0.000 0.455 265 R N -1.559 118.952 120.500 0.019 0.000 2.066 265 R HA -0.218 4.124 4.340 0.004 0.000 0.232 265 R C 2.145 178.486 176.300 0.070 0.000 1.131 265 R CA 2.156 58.276 56.100 0.034 0.000 0.955 265 R CB -0.370 29.958 30.300 0.046 0.000 0.851 265 R HN 0.661 nan 8.270 nan 0.000 0.432 266 W N 1.293 122.574 121.300 -0.030 0.000 2.335 266 W HA -0.198 4.464 4.660 0.004 0.000 0.311 266 W C 1.636 178.136 176.519 -0.031 0.000 1.213 266 W CA 1.435 58.767 57.345 -0.022 0.000 1.274 266 W CB -0.403 29.057 29.460 -0.000 0.000 1.148 266 W HN 0.010 nan 8.180 nan 0.000 0.498 267 L N 0.707 122.031 121.223 0.169 0.000 2.012 267 L HA -0.324 4.018 4.340 0.004 0.000 0.210 267 L C 2.386 179.138 176.870 -0.198 0.000 1.073 267 L CA 1.706 56.521 54.840 -0.042 0.000 0.748 267 L CB -1.077 41.014 42.059 0.053 0.000 0.891 267 L HN 0.064 nan 8.230 nan 0.000 0.431 268 N N 0.100 118.728 118.700 -0.120 0.000 2.120 268 N HA -0.192 4.551 4.740 0.004 0.000 0.188 268 N C 1.625 177.042 175.510 -0.154 0.000 1.024 268 N CA 1.242 54.231 53.050 -0.100 0.000 0.852 268 N CB -0.184 38.281 38.487 -0.036 0.000 1.003 268 N HN 0.435 nan 8.380 nan 0.000 0.424 269 E N 0.390 120.466 120.200 -0.205 0.000 2.409 269 E HA -0.093 4.259 4.350 0.004 0.000 0.198 269 E C 1.278 177.668 176.600 -0.349 0.000 1.024 269 E CA 0.366 56.624 56.400 -0.236 0.000 0.861 269 E CB 0.109 29.678 29.700 -0.218 0.000 0.788 269 E HN 0.310 nan 8.360 nan 0.000 0.521 270 Q N 0.173 119.686 119.800 -0.478 0.000 2.378 270 Q HA 0.010 4.352 4.340 0.004 0.000 0.205 270 Q C 0.187 175.979 176.000 -0.348 0.000 0.954 270 Q CA 0.298 55.809 55.803 -0.487 0.000 0.901 270 Q CB 0.088 28.456 28.738 -0.616 0.000 0.981 270 Q HN 0.240 nan 8.270 nan 0.000 0.483 271 R N -0.006 120.271 120.500 -0.371 0.000 3.322 271 R HA -0.236 4.106 4.340 0.004 0.000 0.253 271 R C -0.760 175.001 176.300 -0.899 0.000 0.987 271 R CA 0.321 56.057 56.100 -0.607 0.000 0.666 271 R CB -2.720 27.357 30.300 -0.372 0.000 1.072 271 R HN 0.183 nan 8.270 nan 0.000 0.447 272 Y N 0.494 120.360 120.300 -0.723 0.000 2.367 272 Y HA 0.206 4.758 4.550 0.003 0.000 0.342 272 Y C 0.221 175.896 175.900 -0.375 0.000 0.979 272 Y CA -0.900 56.903 58.100 -0.495 0.000 1.161 272 Y CB 0.450 38.731 38.460 -0.297 0.000 1.155 272 Y HN 0.101 nan 8.280 nan 0.000 0.503 273 Y N 3.986 123.997 120.300 -0.481 0.000 2.636 273 Y HA 0.421 4.973 4.550 0.003 0.000 0.260 273 Y C 1.189 177.047 175.900 -0.071 0.000 1.177 273 Y CA -0.567 57.482 58.100 -0.085 0.000 1.209 273 Y CB 0.051 38.558 38.460 0.079 0.000 1.166 273 Y HN 0.859 nan 8.280 nan 0.000 0.531 274 G N 0.332 108.732 108.800 -0.668 0.000 2.894 274 G HA2 0.267 4.229 3.960 0.004 0.000 0.247 274 G HA3 0.267 4.229 3.960 0.004 0.000 0.247 274 G C 0.152 175.138 174.900 0.144 0.000 1.442 274 G CA 0.075 45.075 45.100 -0.166 0.000 0.897 274 G HN 1.294 nan 8.290 nan 0.000 0.550 275 G N -1.914 107.022 108.800 0.228 0.000 2.719 275 G HA2 0.544 4.506 3.960 0.004 0.000 0.686 275 G HA3 0.544 4.506 3.960 0.004 0.000 0.686 275 G C 1.130 176.146 174.900 0.193 0.000 1.201 275 G CA 0.734 45.984 45.100 0.250 0.000 0.768 275 G HN 3.268 nan 8.290 nan 0.000 0.629 276 G N -0.266 108.643 108.800 0.182 0.000 2.663 276 G HA2 0.351 4.313 3.960 0.004 0.000 0.686 276 G HA3 0.351 4.313 3.960 0.004 0.000 0.686 276 G C -0.108 174.914 174.900 0.203 0.000 1.288 276 G CA 0.108 45.316 45.100 0.180 0.000 0.836 276 G HN 2.282 nan 8.290 nan 0.000 0.584 277 Y N 1.291 121.644 120.300 0.089 0.000 2.721 277 Y HA 0.317 4.869 4.550 0.004 0.000 0.329 277 Y C 1.633 177.587 175.900 0.090 0.000 1.211 277 Y CA 1.878 60.027 58.100 0.082 0.000 1.512 277 Y CB 0.425 38.925 38.460 0.067 0.000 1.249 277 Y HN 2.512 nan 8.280 nan 0.000 0.549 278 G N 3.357 111.873 108.800 -0.474 0.000 2.179 278 G HA2 -0.344 3.618 3.960 0.004 0.000 0.257 278 G HA3 -0.344 3.618 3.960 0.004 0.000 0.257 278 G C 0.721 175.600 174.900 -0.033 0.000 1.010 278 G CA 0.773 45.667 45.100 -0.342 0.000 0.736 278 G HN 1.323 nan 8.290 nan 0.000 0.513 279 S N -1.709 114.029 115.700 0.064 0.000 2.540 279 S HA 0.204 4.676 4.470 0.004 0.000 0.218 279 S C 1.918 176.648 174.600 0.216 0.000 0.977 279 S CA 1.244 59.565 58.200 0.201 0.000 0.918 279 S CB 0.141 63.521 63.200 0.300 0.000 0.806 279 S HN 0.381 nan 8.310 nan 0.000 0.496 280 T N 3.122 117.756 114.554 0.134 0.000 2.570 280 T HA -0.176 4.176 4.350 0.004 0.000 0.266 280 T C 1.874 176.723 174.700 0.249 0.000 1.071 280 T CA 1.948 64.151 62.100 0.171 0.000 1.172 280 T CB -0.426 68.473 68.868 0.051 0.000 0.864 280 T HN 0.345 nan 8.240 nan 0.000 0.421 281 Q N 0.667 120.580 119.800 0.187 0.000 2.124 281 Q HA 0.092 4.434 4.340 0.004 0.000 0.202 281 Q C 2.671 178.842 176.000 0.284 0.000 0.977 281 Q CA 1.537 57.503 55.803 0.272 0.000 0.850 281 Q CB -0.878 28.016 28.738 0.260 0.000 0.901 281 Q HN 0.606 nan 8.270 nan 0.000 0.429 282 A N 0.295 123.254 122.820 0.231 0.000 1.930 282 A HA -0.129 4.193 4.320 0.004 0.000 0.217 282 A C 2.322 180.084 177.584 0.296 0.000 1.175 282 A CA 1.877 54.014 52.037 0.168 0.000 0.627 282 A CB -0.703 18.284 19.000 -0.022 0.000 0.815 282 A HN 0.383 nan 8.150 nan 0.000 0.443 283 T N -0.991 113.817 114.554 0.424 0.000 2.737 283 T HA -0.096 4.256 4.350 0.004 0.000 0.265 283 T C 1.641 176.598 174.700 0.428 0.000 1.038 283 T CA 1.519 63.901 62.100 0.470 0.000 1.144 283 T CB -0.370 68.748 68.868 0.416 0.000 0.866 283 T HN 0.455 nan 8.240 nan 0.000 0.434 284 F N 1.360 121.470 119.950 0.266 0.000 2.146 284 F HA -0.045 4.484 4.527 0.003 0.000 0.298 284 F C 2.138 178.015 175.800 0.127 0.000 1.096 284 F CA 1.089 59.225 58.000 0.227 0.000 1.275 284 F CB -0.207 38.960 39.000 0.278 0.000 1.008 284 F HN -0.020 nan 8.300 nan 0.000 0.480 285 M N -0.624 119.140 119.600 0.273 0.000 2.156 285 M HA -0.099 4.383 4.480 0.004 0.000 0.264 285 M C 2.444 178.669 176.300 -0.124 0.000 1.067 285 M CA 1.044 56.341 55.300 -0.004 0.000 1.131 285 M CB -1.557 30.939 32.600 -0.174 0.000 1.368 285 M HN 0.177 nan 8.290 nan 0.000 0.416 286 V N 0.094 119.931 119.914 -0.128 0.000 2.343 286 V HA -0.258 3.864 4.120 0.004 0.000 0.247 286 V C 2.115 177.959 176.094 -0.418 0.000 1.051 286 V CA 1.842 63.966 62.300 -0.293 0.000 1.036 286 V CB -0.421 31.172 31.823 -0.383 0.000 0.654 286 V HN 0.247 nan 8.190 nan 0.000 0.451 287 F N 0.049 119.934 119.950 -0.108 0.000 2.367 287 F HA -0.026 4.503 4.527 0.003 0.000 0.298 287 F C 2.466 178.229 175.800 -0.060 0.000 1.094 287 F CA 1.618 59.508 58.000 -0.183 0.000 1.409 287 F CB -0.602 38.266 39.000 -0.220 0.000 1.064 287 F HN 0.233 nan 8.300 nan 0.000 0.528 288 Q N 0.454 120.230 119.800 -0.039 0.000 2.119 288 Q HA -0.140 4.203 4.340 0.004 0.000 0.201 288 Q C 2.327 178.351 176.000 0.039 0.000 0.972 288 Q CA 1.437 57.198 55.803 -0.070 0.000 0.847 288 Q CB -0.157 28.414 28.738 -0.278 0.000 0.903 288 Q HN 0.342 nan 8.270 nan 0.000 0.433 289 A N 0.925 123.723 122.820 -0.036 0.000 1.873 289 A HA -0.126 4.196 4.320 0.004 0.000 0.215 289 A C 2.051 179.702 177.584 0.111 0.000 1.186 289 A CA 1.113 53.141 52.037 -0.016 0.000 0.616 289 A CB -0.697 18.247 19.000 -0.094 0.000 0.823 289 A HN 0.442 nan 8.150 nan 0.000 0.442 290 L N -0.834 120.452 121.223 0.106 0.000 2.141 290 L HA -0.159 4.183 4.340 0.004 0.000 0.209 290 L C 3.055 180.206 176.870 0.468 0.000 1.094 290 L CA 0.897 55.889 54.840 0.254 0.000 0.763 290 L CB -0.519 41.603 42.059 0.106 0.000 0.908 290 L HN 0.456 nan 8.230 nan 0.000 0.437 291 A N -0.393 122.708 122.820 0.468 0.000 1.898 291 A HA -0.260 4.062 4.320 0.004 0.000 0.216 291 A C 2.211 179.926 177.584 0.218 0.000 1.181 291 A CA 1.651 53.915 52.037 0.378 0.000 0.620 291 A CB -0.454 18.778 19.000 0.387 0.000 0.819 291 A HN 0.353 nan 8.150 nan 0.000 0.442 292 Q N -1.398 118.540 119.800 0.230 0.000 2.084 292 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 292 Q C 1.813 177.917 176.000 0.174 0.000 0.978 292 Q CA 2.206 58.113 55.803 0.175 0.000 0.844 292 Q CB -0.626 28.201 28.738 0.149 0.000 0.898 292 Q HN 0.745 nan 8.270 nan 0.000 0.426 293 Y N 0.388 120.760 120.300 0.120 0.000 2.097 293 Y HA -0.261 4.292 4.550 0.004 0.000 0.282 293 Y C 2.008 177.963 175.900 0.092 0.000 1.152 293 Y CA 2.120 60.296 58.100 0.126 0.000 1.136 293 Y CB -0.315 38.224 38.460 0.130 0.000 0.975 293 Y HN 0.139 nan 8.280 nan 0.000 0.498 294 Q N 0.717 120.503 119.800 -0.023 0.000 2.197 294 Q HA -0.242 4.100 4.340 0.004 0.000 0.207 294 Q C 2.224 178.114 176.000 -0.184 0.000 0.984 294 Q CA 2.096 57.809 55.803 -0.150 0.000 0.869 294 Q CB -0.366 28.368 28.738 -0.006 0.000 0.906 294 Q HN 0.608 nan 8.270 nan 0.000 0.426 295 K N -0.105 120.235 120.400 -0.099 0.000 2.186 295 K HA -0.093 4.230 4.320 0.004 0.000 0.202 295 K C 0.879 177.428 176.600 -0.085 0.000 1.052 295 K CA 1.086 57.326 56.287 -0.079 0.000 0.965 295 K CB 0.365 32.852 32.500 -0.022 0.000 0.746 295 K HN -0.021 nan 8.250 nan 0.000 0.457 296 D N 0.898 121.255 120.400 -0.073 0.000 2.355 296 D HA 0.081 4.723 4.640 0.004 0.000 0.233 296 D C 0.183 176.349 176.300 -0.223 0.000 0.997 296 D CA 0.751 54.730 54.000 -0.035 0.000 0.920 296 D CB -0.640 40.255 40.800 0.159 0.000 1.063 296 D HN 0.259 nan 8.370 nan 0.000 0.465 297 A N 2.376 125.001 122.820 -0.326 0.000 2.616 297 A HA 0.094 4.416 4.320 0.004 0.000 0.234 297 A C -1.793 175.462 177.584 -0.549 0.000 1.024 297 A CA -0.364 51.324 52.037 -0.581 0.000 0.758 297 A CB -0.712 17.895 19.000 -0.656 0.000 0.939 297 A HN 0.050 nan 8.150 nan 0.000 0.510 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 62.874 63.100 -0.376 0.000 0.800 298 P CB 0.000 31.486 31.700 -0.357 0.000 0.726