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 2nun_1_A DATA FIRST_RESID 16 DATA SEQUENCE TSFNEASRTS FRALPGPSQR QLEVYDQCLI GAARWPDDXX XSNTPENRAY DATA SEQUENCE CQSMYNSIRS AGDEISRGGI TSFEELWGRA TEWRLSKLQR GEPLYSAFAS DATA SEQUENCE ERTSDTDAVT PLVKPYKSVL ARVVDHEDAH DEIMQDNLFG DLNVKVYRQT DATA SEQUENCE AYLHGNVIPL NTFRVATDTE YLRDRVAHLR TELGAKALKQ HLQRYNPDRI DATA SEQUENCE DHTNASYLPI IKDHLNDLYR QAISSDLSQA ELISLIARTH WWAASAMPDQ DATA SEQUENCE RGSAAKAEFA ARAIASAHGI ELPPFRNGNV SDIEAMLSGE EEFVEKYRSL DATA SEQUENCE LDSD 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.578 174.700 -0.203 0.000 1.109 16 T CA 0.000 62.018 62.100 -0.137 0.000 1.349 16 T CB 0.000 68.781 68.868 -0.145 0.000 0.612 17 S N -0.035 115.404 115.700 -0.436 0.000 2.758 17 S HA 0.870 5.340 4.470 0.000 0.000 0.292 17 S C -1.433 172.978 174.600 -0.316 0.000 1.131 17 S CA -0.337 57.554 58.200 -0.515 0.000 0.997 17 S CB 1.322 63.914 63.200 -1.013 0.000 1.111 17 S HN 0.510 nan 8.310 nan 0.000 0.552 18 F N 2.176 121.983 119.950 -0.238 0.000 2.557 18 F HA 0.414 4.941 4.527 0.000 0.000 0.316 18 F C -0.633 175.311 175.800 0.240 0.000 1.141 18 F CA -0.881 57.133 58.000 0.023 0.000 0.922 18 F CB 1.243 40.249 39.000 0.010 0.000 1.194 18 F HN 0.454 nan 8.300 nan 0.000 0.443 19 N N 5.193 123.750 118.700 -0.239 0.000 2.457 19 N HA 0.101 4.841 4.740 0.000 0.000 0.250 19 N C 0.639 175.836 175.510 -0.522 0.000 0.982 19 N CA -0.098 52.848 53.050 -0.173 0.000 0.941 19 N CB 1.077 39.491 38.487 -0.121 0.000 1.120 19 N HN 0.657 nan 8.380 nan 0.000 0.505 20 E N 3.039 123.092 120.200 -0.246 0.000 2.051 20 E HA -0.148 4.202 4.350 0.000 0.000 0.192 20 E C 1.600 178.133 176.600 -0.111 0.000 0.991 20 E CA 1.072 57.395 56.400 -0.128 0.000 0.799 20 E CB -0.440 29.282 29.700 0.036 0.000 0.748 20 E HN 0.733 nan 8.360 nan 0.000 0.449 21 A N 1.474 124.238 122.820 -0.093 0.000 1.917 21 A HA -0.192 4.129 4.320 0.000 0.000 0.219 21 A C 2.321 179.858 177.584 -0.079 0.000 1.182 21 A CA 2.605 54.601 52.037 -0.068 0.000 0.633 21 A CB -0.437 18.525 19.000 -0.064 0.000 0.819 21 A HN 0.340 nan 8.150 nan 0.000 0.448 22 S N -3.214 112.411 115.700 -0.124 0.000 2.539 22 S HA 0.234 4.704 4.470 0.000 0.000 0.221 22 S C 0.582 175.115 174.600 -0.112 0.000 0.987 22 S CA 0.146 58.286 58.200 -0.100 0.000 0.929 22 S CB 0.258 63.399 63.200 -0.097 0.000 0.832 22 S HN 0.419 nan 8.310 nan 0.000 0.492 23 R N 0.668 121.038 120.500 -0.217 0.000 3.423 23 R HA -0.097 4.244 4.340 0.000 0.000 0.271 23 R C -0.960 175.242 176.300 -0.163 0.000 1.093 23 R CA 0.895 56.873 56.100 -0.203 0.000 0.730 23 R CB -3.181 27.154 30.300 0.059 0.000 1.190 23 R HN 0.546 nan 8.270 nan 0.000 0.437 24 T N 0.171 114.522 114.554 -0.339 0.000 2.886 24 T HA 0.400 4.751 4.350 0.000 0.000 0.292 24 T C 0.122 174.854 174.700 0.053 0.000 1.012 24 T CA -0.165 61.915 62.100 -0.033 0.000 0.982 24 T CB 2.097 70.982 68.868 0.028 0.000 1.018 24 T HN 0.269 nan 8.240 nan 0.000 0.451 25 S N 2.737 118.613 115.700 0.294 0.000 2.617 25 S HA 0.881 5.351 4.470 0.000 0.000 0.269 25 S C -0.446 174.324 174.600 0.282 0.000 1.292 25 S CA -0.594 57.795 58.200 0.315 0.000 1.010 25 S CB 0.314 63.679 63.200 0.275 0.000 0.944 25 S HN 0.745 nan 8.310 nan 0.000 0.536 26 F N -1.711 118.279 119.950 0.068 0.000 3.052 26 F HA 0.705 5.232 4.527 0.000 0.000 0.323 26 F C -1.306 174.508 175.800 0.024 0.000 1.178 26 F CA -1.618 56.401 58.000 0.032 0.000 0.892 26 F CB 1.091 40.093 39.000 0.005 0.000 1.416 26 F HN 0.523 nan 8.300 nan 0.000 0.488 27 R N 1.212 121.808 120.500 0.160 0.000 2.393 27 R HA 0.745 5.085 4.340 0.000 0.000 0.315 27 R C -0.633 175.818 176.300 0.253 0.000 0.952 27 R CA -0.897 55.229 56.100 0.043 0.000 0.842 27 R CB 1.815 32.145 30.300 0.050 0.000 1.163 27 R HN 0.936 nan 8.270 nan 0.000 0.450 28 A N 4.549 127.464 122.820 0.159 0.000 2.531 28 A HA 0.254 4.574 4.320 0.000 0.000 0.236 28 A C -0.162 177.488 177.584 0.110 0.000 1.062 28 A CA 0.225 52.419 52.037 0.263 0.000 0.760 28 A CB 0.214 19.311 19.000 0.161 0.000 0.995 28 A HN 0.641 nan 8.150 nan 0.000 0.501 29 L N 2.209 123.463 121.223 0.053 0.000 2.309 29 L HA 0.466 4.806 4.340 0.000 0.000 0.261 29 L C -2.410 174.434 176.870 -0.042 0.000 1.021 29 L CA -2.248 52.562 54.840 -0.049 0.000 0.823 29 L CB 2.294 44.226 42.059 -0.212 0.000 1.366 29 L HN 0.396 nan 8.230 nan 0.000 0.423 30 P HA 0.143 nan 4.420 nan 0.000 0.279 30 P C 0.170 177.444 177.300 -0.044 0.000 1.318 30 P CA -0.124 62.964 63.100 -0.020 0.000 0.819 30 P CB 0.754 32.459 31.700 0.008 0.000 0.927 31 G N 5.694 114.466 108.800 -0.046 0.000 2.413 31 G HA2 0.056 4.017 3.960 0.000 0.000 0.300 31 G HA3 0.056 4.017 3.960 0.000 0.000 0.300 31 G C -2.226 172.642 174.900 -0.053 0.000 1.370 31 G CA -0.824 44.239 45.100 -0.062 0.000 1.110 31 G HN 0.282 nan 8.290 nan 0.000 0.596 32 P HA 0.126 nan 4.420 nan 0.000 0.264 32 P C 0.356 177.633 177.300 -0.037 0.000 1.193 32 P CA -0.019 63.039 63.100 -0.069 0.000 0.763 32 P CB 0.633 32.266 31.700 -0.112 0.000 0.810 33 S N 2.744 118.433 115.700 -0.017 0.000 2.569 33 S HA -0.023 4.447 4.470 0.000 0.000 0.274 33 S C 1.072 175.674 174.600 0.004 0.000 1.353 33 S CA -0.103 58.098 58.200 0.000 0.000 1.023 33 S CB 0.387 63.595 63.200 0.013 0.000 0.876 33 S HN 0.471 nan 8.310 nan 0.000 0.540 34 Q N 0.227 120.032 119.800 0.009 0.000 2.269 34 Q HA 0.055 4.395 4.340 0.000 0.000 0.201 34 Q C 0.117 176.131 176.000 0.024 0.000 0.946 34 Q CA 0.532 56.342 55.803 0.013 0.000 0.877 34 Q CB 0.068 28.811 28.738 0.009 0.000 0.963 34 Q HN 0.610 nan 8.270 nan 0.000 0.472 35 R N 1.647 122.161 120.500 0.023 0.000 2.370 35 R HA 0.125 4.465 4.340 0.000 0.000 0.309 35 R C -0.238 176.090 176.300 0.046 0.000 1.059 35 R CA 0.393 56.509 56.100 0.027 0.000 0.981 35 R CB 0.416 30.728 30.300 0.019 0.000 0.972 35 R HN 0.137 nan 8.270 nan 0.000 0.437 36 Q N 2.238 122.070 119.800 0.053 0.000 2.348 36 Q HA 0.363 4.704 4.340 0.000 0.000 0.271 36 Q C -0.289 175.731 176.000 0.033 0.000 1.067 36 Q CA -0.986 54.873 55.803 0.094 0.000 0.839 36 Q CB 2.236 31.058 28.738 0.140 0.000 1.354 36 Q HN 0.379 nan 8.270 nan 0.000 0.447 37 L N 1.223 122.448 121.223 0.004 0.000 2.492 37 L HA -0.008 4.332 4.340 0.000 0.000 0.280 37 L C 0.536 177.335 176.870 -0.119 0.000 1.240 37 L CA 0.087 54.873 54.840 -0.089 0.000 0.831 37 L CB -0.005 41.935 42.059 -0.198 0.000 1.100 37 L HN 0.578 nan 8.230 nan 0.000 0.505 38 E N 0.424 120.583 120.200 -0.069 0.000 2.392 38 E HA 0.022 4.373 4.350 0.000 0.000 0.264 38 E C 0.769 177.328 176.600 -0.069 0.000 1.024 38 E CA -0.065 56.315 56.400 -0.034 0.000 0.903 38 E CB 1.250 30.963 29.700 0.022 0.000 0.963 38 E HN 0.336 nan 8.360 nan 0.000 0.432 39 V N 4.553 124.436 119.914 -0.053 0.000 2.527 39 V HA -0.313 3.807 4.120 0.000 0.000 0.255 39 V C 1.693 177.758 176.094 -0.049 0.000 1.081 39 V CA 2.168 64.423 62.300 -0.074 0.000 1.092 39 V CB -0.971 30.840 31.823 -0.020 0.000 0.673 39 V HN 0.773 nan 8.190 nan 0.000 0.470 40 Y N 1.111 121.360 120.300 -0.085 0.000 2.200 40 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 40 Y C 2.387 178.243 175.900 -0.073 0.000 1.137 40 Y CA 1.953 60.016 58.100 -0.060 0.000 1.163 40 Y CB -0.134 38.300 38.460 -0.043 0.000 0.988 40 Y HN 0.282 nan 8.280 nan 0.000 0.518 41 D N -0.150 120.242 120.400 -0.013 0.000 2.149 41 D HA -0.159 4.481 4.640 0.000 0.000 0.201 41 D C 1.988 178.159 176.300 -0.215 0.000 0.972 41 D CA 1.191 55.133 54.000 -0.097 0.000 0.835 41 D CB -0.232 40.551 40.800 -0.029 0.000 0.966 41 D HN 0.544 nan 8.370 nan 0.000 0.476 42 Q N -0.168 119.438 119.800 -0.323 0.000 2.152 42 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 42 Q C 1.838 177.704 176.000 -0.223 0.000 0.985 42 Q CA 0.969 56.483 55.803 -0.482 0.000 0.863 42 Q CB -0.078 28.258 28.738 -0.669 0.000 0.904 42 Q HN 0.281 nan 8.270 nan 0.000 0.422 43 C N 0.051 119.230 119.300 -0.201 0.000 2.551 43 C HA 0.133 4.593 4.460 0.000 0.000 0.284 43 C C 1.704 176.618 174.990 -0.125 0.000 1.329 43 C CA 0.091 59.030 59.018 -0.132 0.000 1.683 43 C CB -0.906 26.741 27.740 -0.155 0.000 1.730 43 C HN 0.439 nan 8.230 nan 0.000 0.591 44 L N -0.408 120.737 121.223 -0.131 0.000 2.781 44 L HA 0.282 4.622 4.340 0.000 0.000 0.245 44 L C 0.438 177.328 176.870 0.034 0.000 1.118 44 L CA 0.025 54.823 54.840 -0.070 0.000 0.918 44 L CB 0.074 42.062 42.059 -0.120 0.000 1.246 44 L HN 0.130 nan 8.230 nan 0.000 0.526 45 I N 1.562 122.155 120.570 0.038 0.000 2.598 45 I HA 0.080 4.250 4.170 0.000 0.000 0.284 45 I C 1.505 177.714 176.117 0.152 0.000 1.140 45 I CA 1.072 62.430 61.300 0.097 0.000 1.420 45 I CB -0.047 38.005 38.000 0.086 0.000 1.387 45 I HN 0.403 nan 8.210 nan 0.000 0.553 46 G N 4.865 113.788 108.800 0.204 0.000 2.162 46 G HA2 -0.195 3.766 3.960 0.000 0.000 0.260 46 G HA3 -0.195 3.766 3.960 0.000 0.000 0.260 46 G C 0.500 175.571 174.900 0.285 0.000 0.976 46 G CA 0.215 45.470 45.100 0.258 0.000 0.655 46 G HN 1.012 nan 8.290 nan 0.000 0.533 47 A N -0.289 122.648 122.820 0.194 0.000 2.322 47 A HA 0.911 5.231 4.320 0.000 0.000 0.269 47 A C 1.554 179.148 177.584 0.016 0.000 1.094 47 A CA 0.773 52.877 52.037 0.113 0.000 0.807 47 A CB 0.702 19.745 19.000 0.072 0.000 1.047 47 A HN 1.656 nan 8.150 nan 0.000 0.487 48 A N 1.275 124.062 122.820 -0.055 0.000 1.821 48 A HA 0.170 4.491 4.320 0.000 0.000 0.215 48 A C 1.147 178.535 177.584 -0.326 0.000 1.214 48 A CA 1.349 53.237 52.037 -0.247 0.000 0.608 48 A CB -0.362 18.495 19.000 -0.239 0.000 0.862 48 A HN 1.121 nan 8.150 nan 0.000 0.448 49 R N -2.544 117.834 120.500 -0.203 0.000 3.281 49 R HA -0.130 4.210 4.340 0.000 0.000 0.271 49 R C -1.542 174.690 176.300 -0.113 0.000 1.099 49 R CA 0.779 56.818 56.100 -0.102 0.000 0.732 49 R CB -2.505 27.761 30.300 -0.056 0.000 1.269 49 R HN 0.609 nan 8.270 nan 0.000 0.412 50 W N 2.404 123.709 121.300 0.008 0.000 2.257 50 W HA 0.055 4.715 4.660 0.000 0.000 0.337 50 W C -0.382 176.146 176.519 0.015 0.000 1.321 50 W CA -1.037 56.311 57.345 0.006 0.000 1.267 50 W CB 0.100 29.544 29.460 -0.027 0.000 1.187 50 W HN 0.092 nan 8.180 nan 0.000 0.565 51 P HA -0.204 nan 4.420 nan 0.000 0.220 51 P C 0.543 177.930 177.300 0.144 0.000 1.148 51 P CA 1.757 64.955 63.100 0.163 0.000 0.803 51 P CB 0.103 31.890 31.700 0.144 0.000 0.782 52 D N -0.708 119.793 120.400 0.169 0.000 2.538 52 D HA 0.081 4.721 4.640 0.000 0.000 0.234 52 D C 0.124 176.475 176.300 0.085 0.000 1.191 52 D CA -0.567 53.490 54.000 0.095 0.000 0.828 52 D CB -0.834 39.996 40.800 0.050 0.000 0.981 52 D HN 0.054 nan 8.370 nan 0.000 0.490 58 N N 1.291 120.003 118.700 0.021 0.000 2.757 58 N HA 0.195 4.936 4.740 0.000 0.000 0.296 58 N C -0.360 175.160 175.510 0.017 0.000 1.874 58 N CA -0.242 52.817 53.050 0.015 0.000 0.885 58 N CB 0.670 39.163 38.487 0.010 0.000 1.242 58 N HN 0.274 nan 8.380 nan 0.000 0.488 59 T N -0.118 114.446 114.554 0.016 0.000 2.726 59 T HA 0.201 4.551 4.350 0.000 0.000 0.294 59 T C -1.498 173.216 174.700 0.023 0.000 1.013 59 T CA -0.950 61.161 62.100 0.018 0.000 0.996 59 T CB 0.836 69.712 68.868 0.013 0.000 1.016 59 T HN 0.003 nan 8.240 nan 0.000 0.529 60 P HA -0.060 nan 4.420 nan 0.000 0.221 60 P C 1.294 178.619 177.300 0.041 0.000 1.145 60 P CA 0.985 64.102 63.100 0.029 0.000 0.795 60 P CB 0.151 31.866 31.700 0.025 0.000 0.775 61 E N -0.625 119.598 120.200 0.038 0.000 2.016 61 E HA -0.156 4.194 4.350 0.000 0.000 0.190 61 E C 1.782 178.434 176.600 0.086 0.000 0.985 61 E CA 1.103 57.535 56.400 0.053 0.000 0.802 61 E CB -0.567 29.149 29.700 0.027 0.000 0.762 61 E HN 0.218 nan 8.360 nan 0.000 0.448 62 N N 0.812 119.543 118.700 0.052 0.000 2.094 62 N HA -0.174 4.566 4.740 0.000 0.000 0.191 62 N C 1.678 177.264 175.510 0.125 0.000 1.023 62 N CA 1.176 54.261 53.050 0.059 0.000 0.857 62 N CB -0.146 38.349 38.487 0.014 0.000 1.013 62 N HN 0.070 nan 8.380 nan 0.000 0.426 63 R N -0.070 120.476 120.500 0.077 0.000 2.115 63 R HA 0.074 4.414 4.340 0.000 0.000 0.230 63 R C 1.980 178.337 176.300 0.095 0.000 1.111 63 R CA 1.149 57.284 56.100 0.058 0.000 0.976 63 R CB -0.232 30.076 30.300 0.013 0.000 0.870 63 R HN 0.247 nan 8.270 nan 0.000 0.445 64 A N 0.096 122.986 122.820 0.116 0.000 1.970 64 A HA -0.164 4.156 4.320 0.000 0.000 0.216 64 A C 1.892 179.589 177.584 0.189 0.000 1.170 64 A CA 0.675 52.785 52.037 0.123 0.000 0.645 64 A CB -0.506 18.552 19.000 0.096 0.000 0.816 64 A HN 0.449 nan 8.150 nan 0.000 0.447 65 Y N 0.032 120.395 120.300 0.105 0.000 2.145 65 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 65 Y C 2.483 178.554 175.900 0.286 0.000 1.145 65 Y CA 1.959 60.163 58.100 0.175 0.000 1.148 65 Y CB -0.638 37.893 38.460 0.118 0.000 0.981 65 Y HN 0.348 nan 8.280 nan 0.000 0.507 66 C N 0.373 119.899 119.300 0.377 0.000 2.446 66 C HA -0.184 4.276 4.460 0.000 0.000 0.277 66 C C 2.699 177.759 174.990 0.117 0.000 1.275 66 C CA 1.472 60.630 59.018 0.233 0.000 1.727 66 C CB -1.271 26.584 27.740 0.192 0.000 2.010 66 C HN 0.708 nan 8.230 nan 0.000 0.486 67 Q N 1.043 120.909 119.800 0.110 0.000 2.096 67 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 67 Q C 2.287 178.370 176.000 0.138 0.000 0.982 67 Q CA 2.303 58.165 55.803 0.098 0.000 0.850 67 Q CB -0.333 28.449 28.738 0.072 0.000 0.901 67 Q HN 0.618 nan 8.270 nan 0.000 0.422 68 S N -0.676 115.116 115.700 0.153 0.000 2.368 68 S HA -0.179 4.291 4.470 0.000 0.000 0.224 68 S C 1.922 176.575 174.600 0.089 0.000 1.029 68 S CA 1.379 59.708 58.200 0.215 0.000 0.988 68 S CB -0.310 63.097 63.200 0.346 0.000 0.838 68 S HN 0.602 nan 8.310 nan 0.000 0.462 69 M N -0.261 119.294 119.600 -0.075 0.000 2.149 69 M HA -0.132 4.348 4.480 0.000 0.000 0.261 69 M C 1.893 177.889 176.300 -0.506 0.000 1.064 69 M CA 1.868 56.724 55.300 -0.741 0.000 1.102 69 M CB -0.377 31.813 32.600 -0.685 0.000 1.369 69 M HN 0.603 nan 8.290 nan 0.000 0.408 70 Y N 0.955 121.070 120.300 -0.308 0.000 2.145 70 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 70 Y C 1.664 177.416 175.900 -0.247 0.000 1.145 70 Y CA 2.455 60.404 58.100 -0.251 0.000 1.148 70 Y CB -0.674 37.703 38.460 -0.138 0.000 0.981 70 Y HN 0.411 nan 8.280 nan 0.000 0.507 71 N N -0.816 117.754 118.700 -0.216 0.000 2.120 71 N HA -0.182 4.559 4.740 0.000 0.000 0.188 71 N C 1.887 177.217 175.510 -0.299 0.000 1.024 71 N CA 1.456 54.361 53.050 -0.242 0.000 0.852 71 N CB -0.240 38.230 38.487 -0.028 0.000 1.003 71 N HN 0.204 nan 8.380 nan 0.000 0.424 72 S N 0.512 116.032 115.700 -0.301 0.000 2.402 72 S HA 0.001 4.472 4.470 0.000 0.000 0.229 72 S C 1.846 176.148 174.600 -0.496 0.000 1.021 72 S CA 0.488 58.529 58.200 -0.265 0.000 0.974 72 S CB -0.062 63.026 63.200 -0.185 0.000 0.800 72 S HN 0.236 nan 8.310 nan 0.000 0.484 73 I N 2.263 122.324 120.570 -0.848 0.000 2.127 73 I HA -0.174 3.996 4.170 0.000 0.000 0.241 73 I C 2.334 178.106 176.117 -0.575 0.000 1.075 73 I CA 1.567 62.274 61.300 -0.988 0.000 1.334 73 I CB -1.118 36.379 38.000 -0.837 0.000 1.040 73 I HN 0.322 nan 8.210 nan 0.000 0.405 74 R N -0.026 120.154 120.500 -0.533 0.000 2.115 74 R HA -0.111 4.229 4.340 0.000 0.000 0.230 74 R C 2.437 178.580 176.300 -0.261 0.000 1.111 74 R CA 1.449 57.315 56.100 -0.389 0.000 0.976 74 R CB -0.479 29.550 30.300 -0.451 0.000 0.870 74 R HN 0.278 nan 8.270 nan 0.000 0.445 75 S N 0.793 116.348 115.700 -0.241 0.000 2.371 75 S HA -0.062 4.408 4.470 0.000 0.000 0.224 75 S C 2.079 176.612 174.600 -0.111 0.000 1.029 75 S CA 1.020 59.135 58.200 -0.143 0.000 0.978 75 S CB -0.047 63.094 63.200 -0.099 0.000 0.833 75 S HN 0.434 nan 8.310 nan 0.000 0.466 76 A N 0.547 123.296 122.820 -0.119 0.000 2.014 76 A HA 0.226 4.547 4.320 0.000 0.000 0.218 76 A C 2.237 179.776 177.584 -0.075 0.000 1.163 76 A CA 1.476 53.483 52.037 -0.050 0.000 0.652 76 A CB -1.323 17.705 19.000 0.046 0.000 0.808 76 A HN 0.615 nan 8.150 nan 0.000 0.449 77 G N -0.246 108.476 108.800 -0.131 0.000 2.421 77 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 77 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 77 G C 1.252 176.088 174.900 -0.107 0.000 1.143 77 G CA 1.277 46.311 45.100 -0.109 0.000 0.784 77 G HN 0.562 nan 8.290 nan 0.000 0.541 78 D N 0.481 120.813 120.400 -0.112 0.000 2.117 78 D HA -0.075 4.566 4.640 0.000 0.000 0.198 78 D C 2.319 178.554 176.300 -0.108 0.000 0.982 78 D CA 1.136 55.075 54.000 -0.102 0.000 0.828 78 D CB -0.142 40.602 40.800 -0.093 0.000 0.967 78 D HN 0.422 nan 8.370 nan 0.000 0.464 79 E N -0.176 119.965 120.200 -0.099 0.000 2.058 79 E HA -0.159 4.191 4.350 0.000 0.000 0.194 79 E C 2.407 178.922 176.600 -0.141 0.000 0.997 79 E CA 0.879 57.213 56.400 -0.110 0.000 0.801 79 E CB -0.108 29.547 29.700 -0.075 0.000 0.746 79 E HN 0.432 nan 8.360 nan 0.000 0.450 80 I N 1.352 121.866 120.570 -0.093 0.000 2.163 80 I HA -0.295 3.876 4.170 0.000 0.000 0.243 80 I C 2.663 178.673 176.117 -0.177 0.000 1.085 80 I CA 1.456 62.710 61.300 -0.077 0.000 1.347 80 I CB -0.481 37.518 38.000 -0.002 0.000 1.044 80 I HN 0.128 nan 8.210 nan 0.000 0.408 81 S N 0.693 116.288 115.700 -0.174 0.000 2.469 81 S HA -0.121 4.350 4.470 0.000 0.000 0.238 81 S C 1.812 176.283 174.600 -0.216 0.000 0.998 81 S CA 0.745 58.845 58.200 -0.168 0.000 0.957 81 S CB -0.344 62.781 63.200 -0.125 0.000 0.764 81 S HN 0.448 nan 8.310 nan 0.000 0.514 82 R N 0.226 120.510 120.500 -0.361 0.000 2.468 82 R HA 0.350 4.690 4.340 0.000 0.000 0.280 82 R C 1.389 176.925 176.300 -1.273 0.000 0.963 82 R CA 0.359 56.122 56.100 -0.562 0.000 1.083 82 R CB 0.208 30.345 30.300 -0.271 0.000 1.200 82 R HN 0.504 nan 8.270 nan 0.000 0.541 83 G N 0.091 108.163 108.800 -1.213 0.000 2.168 83 G HA2 -0.318 3.643 3.960 0.000 0.000 0.263 83 G HA3 -0.318 3.643 3.960 0.000 0.000 0.263 83 G C 0.895 175.517 174.900 -0.463 0.000 0.977 83 G CA 0.285 44.763 45.100 -1.037 0.000 0.659 83 G HN 0.505 nan 8.290 nan 0.000 0.533 84 G N -0.403 108.184 108.800 -0.354 0.000 2.422 84 G HA2 0.249 4.209 3.960 0.000 0.000 0.218 84 G HA3 0.249 4.209 3.960 0.000 0.000 0.218 84 G C 0.786 175.616 174.900 -0.118 0.000 1.140 84 G CA 0.910 45.892 45.100 -0.197 0.000 0.775 84 G HN 0.636 nan 8.290 nan 0.000 0.545 85 I N 1.030 121.550 120.570 -0.084 0.000 2.378 85 I HA 0.248 4.418 4.170 0.000 0.000 0.291 85 I C 1.035 177.183 176.117 0.052 0.000 0.992 85 I CA -0.254 61.031 61.300 -0.025 0.000 1.154 85 I CB 2.306 40.306 38.000 -0.000 0.000 1.315 85 I HN 0.083 nan 8.210 nan 0.000 0.448 86 T N -0.153 114.420 114.554 0.032 0.000 3.040 86 T HA 0.221 4.572 4.350 0.000 0.000 0.266 86 T C 0.366 175.155 174.700 0.149 0.000 1.005 86 T CA -0.123 62.056 62.100 0.132 0.000 0.906 86 T CB 0.142 69.052 68.868 0.071 0.000 1.082 86 T HN 0.594 nan 8.240 nan 0.000 0.531 87 S N -0.613 114.995 115.700 -0.152 0.000 2.638 87 S HA 0.627 5.097 4.470 0.000 0.000 0.274 87 S C 0.130 174.268 174.600 -0.769 0.000 1.157 87 S CA -0.883 57.136 58.200 -0.302 0.000 0.826 87 S CB 0.982 64.134 63.200 -0.080 0.000 1.139 87 S HN -0.024 nan 8.310 nan 0.000 0.474 88 F N 1.482 121.027 119.950 -0.674 0.000 2.113 88 F HA 0.037 4.564 4.527 0.000 0.000 0.297 88 F C 2.477 178.165 175.800 -0.187 0.000 1.103 88 F CA 2.185 59.902 58.000 -0.471 0.000 1.248 88 F CB -0.294 38.609 39.000 -0.161 0.000 0.999 88 F HN 0.971 nan 8.300 nan 0.000 0.475 89 E N 0.069 120.242 120.200 -0.044 0.000 2.130 89 E HA -0.323 4.028 4.350 0.000 0.000 0.196 89 E C 2.144 178.695 176.600 -0.082 0.000 0.998 89 E CA 1.762 58.150 56.400 -0.020 0.000 0.806 89 E CB -0.342 29.366 29.700 0.013 0.000 0.738 89 E HN 0.676 nan 8.360 nan 0.000 0.459 90 E N -0.267 119.837 120.200 -0.159 0.000 2.072 90 E HA -0.164 4.186 4.350 0.000 0.000 0.190 90 E C 2.146 178.641 176.600 -0.176 0.000 0.982 90 E CA 0.682 56.999 56.400 -0.138 0.000 0.803 90 E CB -0.017 29.601 29.700 -0.136 0.000 0.755 90 E HN 0.245 nan 8.360 nan 0.000 0.453 91 L N 0.913 121.954 121.223 -0.303 0.000 2.046 91 L HA -0.162 4.178 4.340 0.000 0.000 0.208 91 L C 1.958 178.668 176.870 -0.268 0.000 1.077 91 L CA 1.735 56.412 54.840 -0.272 0.000 0.747 91 L CB -0.817 41.025 42.059 -0.361 0.000 0.896 91 L HN 0.404 nan 8.230 nan 0.000 0.432 92 W N 0.335 121.287 121.300 -0.580 0.000 2.374 92 W HA -0.144 4.516 4.660 0.000 0.000 0.288 92 W C 1.863 178.224 176.519 -0.263 0.000 1.218 92 W CA 1.531 58.621 57.345 -0.424 0.000 1.245 92 W CB -0.366 28.879 29.460 -0.358 0.000 1.126 92 W HN 0.368 nan 8.180 nan 0.000 0.545 93 G N 0.584 109.346 108.800 -0.064 0.000 2.394 93 G HA2 -0.302 3.659 3.960 0.000 0.000 0.215 93 G HA3 -0.302 3.659 3.960 0.000 0.000 0.215 93 G C 1.475 176.266 174.900 -0.182 0.000 1.165 93 G CA 0.983 46.029 45.100 -0.090 0.000 0.784 93 G HN 0.191 nan 8.290 nan 0.000 0.535 94 R N 0.960 121.345 120.500 -0.191 0.000 2.092 94 R HA 0.167 4.508 4.340 0.000 0.000 0.231 94 R C 2.687 178.730 176.300 -0.430 0.000 1.119 94 R CA 1.645 57.633 56.100 -0.187 0.000 0.970 94 R CB -0.619 29.637 30.300 -0.074 0.000 0.864 94 R HN 0.226 nan 8.270 nan 0.000 0.440 95 A N -0.853 121.535 122.820 -0.719 0.000 1.898 95 A HA -0.110 4.210 4.320 0.000 0.000 0.216 95 A C 2.152 179.317 177.584 -0.698 0.000 1.181 95 A CA 1.963 53.236 52.037 -1.273 0.000 0.620 95 A CB -0.933 17.390 19.000 -1.128 0.000 0.819 95 A HN 0.443 nan 8.150 nan 0.000 0.442 96 T N 0.047 114.263 114.554 -0.563 0.000 2.777 96 T HA -0.120 4.231 4.350 0.000 0.000 0.266 96 T C 1.744 176.293 174.700 -0.252 0.000 1.040 96 T CA 1.571 63.443 62.100 -0.380 0.000 1.141 96 T CB -0.263 68.425 68.868 -0.300 0.000 0.868 96 T HN 0.636 nan 8.240 nan 0.000 0.444 97 E N -0.181 119.898 120.200 -0.201 0.000 2.153 97 E HA -0.155 4.195 4.350 0.000 0.000 0.194 97 E C 1.905 178.430 176.600 -0.125 0.000 0.988 97 E CA 1.004 57.324 56.400 -0.132 0.000 0.811 97 E CB -0.168 29.487 29.700 -0.075 0.000 0.746 97 E HN 0.649 nan 8.360 nan 0.000 0.466 98 W N 2.164 123.297 121.300 -0.279 0.000 2.379 98 W HA -0.183 4.477 4.660 0.000 0.000 0.307 98 W C 2.353 178.748 176.519 -0.206 0.000 1.200 98 W CA 1.461 58.676 57.345 -0.216 0.000 1.297 98 W CB -0.088 29.231 29.460 -0.236 0.000 1.140 98 W HN -0.132 nan 8.180 nan 0.000 0.507 99 R N 0.787 121.047 120.500 -0.401 0.000 2.083 99 R HA -0.158 4.182 4.340 0.000 0.000 0.237 99 R C 2.208 178.177 176.300 -0.551 0.000 1.137 99 R CA 2.364 58.110 56.100 -0.590 0.000 0.951 99 R CB -1.220 28.982 30.300 -0.163 0.000 0.851 99 R HN 0.399 nan 8.270 nan 0.000 0.434 100 L N 0.638 121.618 121.223 -0.405 0.000 2.191 100 L HA -0.121 4.219 4.340 0.000 0.000 0.212 100 L C 2.236 178.942 176.870 -0.273 0.000 1.103 100 L CA 1.500 56.106 54.840 -0.390 0.000 0.769 100 L CB -0.523 41.302 42.059 -0.390 0.000 0.908 100 L HN 0.387 nan 8.230 nan 0.000 0.438 101 S N -1.090 114.417 115.700 -0.322 0.000 2.515 101 S HA -0.075 4.395 4.470 0.000 0.000 0.231 101 S C 1.694 176.121 174.600 -0.288 0.000 0.987 101 S CA 0.473 58.523 58.200 -0.249 0.000 0.936 101 S CB -0.090 62.960 63.200 -0.250 0.000 0.766 101 S HN 0.276 nan 8.310 nan 0.000 0.528 102 K N 0.827 120.979 120.400 -0.414 0.000 2.404 102 K HA 0.379 4.699 4.320 0.000 0.000 0.194 102 K C 0.249 176.716 176.600 -0.221 0.000 1.023 102 K CA -0.086 56.014 56.287 -0.311 0.000 1.094 102 K CB -0.143 32.142 32.500 -0.359 0.000 0.841 102 K HN 0.453 nan 8.250 nan 0.000 0.523 103 L N 1.950 123.031 121.223 -0.238 0.000 2.349 103 L HA 0.124 4.464 4.340 0.000 0.000 0.275 103 L C 0.574 177.393 176.870 -0.084 0.000 1.115 103 L CA -0.483 54.242 54.840 -0.192 0.000 0.820 103 L CB 0.586 42.532 42.059 -0.188 0.000 1.135 103 L HN -0.040 nan 8.230 nan 0.000 0.445 104 Q N 2.763 122.519 119.800 -0.073 0.000 2.364 104 Q HA 0.051 4.391 4.340 0.000 0.000 0.267 104 Q C -0.025 175.957 176.000 -0.031 0.000 0.999 104 Q CA 0.265 56.040 55.803 -0.046 0.000 0.886 104 Q CB 0.464 29.178 28.738 -0.039 0.000 1.243 104 Q HN 0.322 nan 8.270 nan 0.000 0.415 105 R N 1.704 122.181 120.500 -0.039 0.000 2.566 105 R HA 0.052 4.393 4.340 0.000 0.000 0.273 105 R C 0.444 176.713 176.300 -0.053 0.000 0.981 105 R CA 1.241 57.309 56.100 -0.054 0.000 1.091 105 R CB -0.232 30.037 30.300 -0.052 0.000 0.924 105 R HN 0.903 nan 8.270 nan 0.000 0.411 106 G N 2.753 111.503 108.800 -0.082 0.000 2.179 106 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 106 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 106 G C -0.080 174.803 174.900 -0.028 0.000 1.010 106 G CA 0.319 45.378 45.100 -0.068 0.000 0.736 106 G HN 0.682 nan 8.290 nan 0.000 0.513 107 E N 0.485 120.684 120.200 -0.002 0.000 2.366 107 E HA 0.160 4.510 4.350 0.000 0.000 0.266 107 E C -0.391 176.262 176.600 0.089 0.000 1.015 107 E CA -1.340 55.091 56.400 0.051 0.000 0.906 107 E CB 1.061 30.808 29.700 0.078 0.000 0.979 107 E HN 0.295 nan 8.360 nan 0.000 0.443 108 P HA -0.031 nan 4.420 nan 0.000 0.229 108 P C 1.085 178.464 177.300 0.132 0.000 1.160 108 P CA 0.585 63.736 63.100 0.085 0.000 0.777 108 P CB 0.401 32.135 31.700 0.057 0.000 0.814 109 L N -2.354 118.972 121.223 0.172 0.000 2.558 109 L HA 0.031 4.372 4.340 0.000 0.000 0.225 109 L C 2.524 179.598 176.870 0.340 0.000 1.128 109 L CA 0.090 55.078 54.840 0.247 0.000 0.868 109 L CB -0.815 41.441 42.059 0.329 0.000 1.006 109 L HN -0.136 nan 8.230 nan 0.000 0.454 110 Y N 0.779 121.160 120.300 0.135 0.000 2.096 110 Y HA -0.443 4.108 4.550 0.000 0.000 0.278 110 Y C 2.953 178.937 175.900 0.140 0.000 1.192 110 Y CA 2.195 60.355 58.100 0.102 0.000 1.143 110 Y CB -0.120 38.352 38.460 0.020 0.000 0.963 110 Y HN 0.149 nan 8.280 nan 0.000 0.505 111 S N -0.471 115.401 115.700 0.287 0.000 2.382 111 S HA -0.186 4.285 4.470 0.000 0.000 0.228 111 S C 2.171 176.818 174.600 0.079 0.000 1.027 111 S CA 1.099 59.405 58.200 0.176 0.000 0.991 111 S CB -0.720 62.572 63.200 0.152 0.000 0.823 111 S HN 0.616 nan 8.310 nan 0.000 0.469 112 A N -0.001 122.865 122.820 0.077 0.000 1.930 112 A HA 0.114 4.435 4.320 0.000 0.000 0.217 112 A C 1.753 179.270 177.584 -0.112 0.000 1.175 112 A CA 1.074 53.093 52.037 -0.030 0.000 0.627 112 A CB -0.838 18.117 19.000 -0.074 0.000 0.815 112 A HN 0.606 nan 8.150 nan 0.000 0.443 113 F N -0.503 119.388 119.950 -0.099 0.000 2.558 113 F HA 0.127 4.654 4.527 0.000 0.000 0.298 113 F C 2.352 178.039 175.800 -0.188 0.000 1.119 113 F CA 0.878 58.789 58.000 -0.148 0.000 1.451 113 F CB 0.149 39.019 39.000 -0.216 0.000 1.091 113 F HN 0.268 nan 8.300 nan 0.000 0.563 114 A N -1.528 121.266 122.820 -0.043 0.000 2.252 114 A HA 0.262 4.582 4.320 0.000 0.000 0.213 114 A C 0.960 178.550 177.584 0.010 0.000 1.188 114 A CA 0.037 52.032 52.037 -0.070 0.000 0.863 114 A CB -0.159 18.762 19.000 -0.132 0.000 0.893 114 A HN 0.090 nan 8.150 nan 0.000 0.495 115 S N 0.196 115.907 115.700 0.020 0.000 2.549 115 S HA 0.417 4.888 4.470 0.000 0.000 0.297 115 S C -0.284 174.345 174.600 0.048 0.000 1.115 115 S CA -0.613 57.609 58.200 0.036 0.000 1.059 115 S CB 1.700 64.914 63.200 0.025 0.000 1.046 115 S HN 0.523 nan 8.310 nan 0.000 0.506 116 E N 1.086 121.317 120.200 0.052 0.000 2.349 116 E HA 0.213 4.563 4.350 0.000 0.000 0.265 116 E C 0.003 176.608 176.600 0.008 0.000 1.064 116 E CA -0.574 55.852 56.400 0.043 0.000 0.886 116 E CB 0.702 30.416 29.700 0.024 0.000 1.036 116 E HN 0.396 nan 8.360 nan 0.000 0.413 117 R N 1.252 121.748 120.500 -0.006 0.000 2.594 117 R HA 0.156 4.497 4.340 0.000 0.000 0.272 117 R C -0.334 175.952 176.300 -0.024 0.000 1.074 117 R CA 0.337 56.424 56.100 -0.022 0.000 1.105 117 R CB 0.679 30.959 30.300 -0.033 0.000 1.008 117 R HN 0.688 nan 8.270 nan 0.000 0.472 118 T N -0.888 113.652 114.554 -0.024 0.000 2.888 118 T HA 0.246 4.596 4.350 0.000 0.000 0.288 118 T C 0.911 175.593 174.700 -0.031 0.000 1.063 118 T CA -0.768 61.316 62.100 -0.027 0.000 1.010 118 T CB 1.695 70.551 68.868 -0.020 0.000 1.214 118 T HN 0.417 nan 8.240 nan 0.000 0.533 119 S N 0.949 116.627 115.700 -0.036 0.000 2.359 119 S HA -0.088 4.382 4.470 0.000 0.000 0.224 119 S C 0.789 175.370 174.600 -0.031 0.000 1.035 119 S CA 1.859 60.034 58.200 -0.041 0.000 1.018 119 S CB -0.766 62.406 63.200 -0.047 0.000 0.876 119 S HN 0.978 nan 8.310 nan 0.000 0.448 120 D N 0.803 121.189 120.400 -0.024 0.000 2.741 120 D HA 0.413 5.053 4.640 0.000 0.000 0.233 120 D C -0.124 176.165 176.300 -0.017 0.000 1.160 120 D CA -0.149 53.840 54.000 -0.018 0.000 1.003 120 D CB 0.271 41.064 40.800 -0.012 0.000 1.064 120 D HN 0.011 nan 8.370 nan 0.000 0.503 121 T N -0.677 113.864 114.554 -0.023 0.000 2.792 121 T HA 0.240 4.590 4.350 0.000 0.000 0.303 121 T C -1.582 173.099 174.700 -0.030 0.000 1.310 121 T CA -0.904 61.181 62.100 -0.024 0.000 1.007 121 T CB 1.399 70.252 68.868 -0.024 0.000 1.335 121 T HN 0.159 nan 8.240 nan 0.000 0.504 122 D N 0.964 121.344 120.400 -0.033 0.000 2.533 122 D HA 0.347 4.987 4.640 0.000 0.000 0.236 122 D C 0.148 176.431 176.300 -0.027 0.000 1.137 122 D CA 0.679 54.657 54.000 -0.037 0.000 0.867 122 D CB 0.754 41.532 40.800 -0.037 0.000 1.170 122 D HN 0.724 nan 8.370 nan 0.000 0.474 123 A N 3.271 126.077 122.820 -0.023 0.000 2.524 123 A HA 0.389 4.709 4.320 0.000 0.000 0.267 123 A C -0.762 176.833 177.584 0.018 0.000 0.881 123 A CA -0.425 51.627 52.037 0.024 0.000 1.077 123 A CB 0.335 19.329 19.000 -0.010 0.000 1.220 123 A HN 0.295 nan 8.150 nan 0.000 0.488 124 V N 0.019 119.917 119.914 -0.027 0.000 2.789 124 V HA 0.645 4.765 4.120 0.000 0.000 0.311 124 V C -0.413 175.599 176.094 -0.138 0.000 1.073 124 V CA -0.370 61.824 62.300 -0.176 0.000 0.921 124 V CB 2.104 33.793 31.823 -0.223 0.000 1.009 124 V HN 0.227 nan 8.190 nan 0.000 0.426 125 T N 5.251 119.636 114.554 -0.283 0.000 2.934 125 T HA 0.394 4.744 4.350 0.000 0.000 0.328 125 T C -2.814 171.705 174.700 -0.302 0.000 1.068 125 T CA -1.165 60.783 62.100 -0.253 0.000 1.018 125 T CB 1.613 70.320 68.868 -0.270 0.000 1.009 125 T HN 0.364 nan 8.240 nan 0.000 0.471 126 P HA 0.136 nan 4.420 nan 0.000 0.267 126 P C -0.101 177.122 177.300 -0.128 0.000 1.209 126 P CA -0.224 62.795 63.100 -0.135 0.000 0.763 126 P CB 0.410 32.073 31.700 -0.061 0.000 0.816 127 L N 4.137 125.301 121.223 -0.098 0.000 2.416 127 L HA 0.113 4.453 4.340 0.000 0.000 0.243 127 L C 0.296 177.191 176.870 0.042 0.000 1.373 127 L CA -0.120 54.707 54.840 -0.022 0.000 1.227 127 L CB -0.618 41.444 42.059 0.005 0.000 1.428 127 L HN 0.174 nan 8.230 nan 0.000 0.425 128 V N -0.291 119.673 119.914 0.083 0.000 3.284 128 V HA 0.321 4.441 4.120 0.000 0.000 0.309 128 V C 0.257 176.375 176.094 0.040 0.000 1.190 128 V CA -1.216 61.115 62.300 0.051 0.000 1.038 128 V CB 1.949 33.795 31.823 0.039 0.000 1.198 128 V HN 0.285 nan 8.190 nan 0.000 0.465 129 K N 2.846 123.217 120.400 -0.047 0.000 2.489 129 K HA 0.122 4.442 4.320 0.000 0.000 0.278 129 K C -1.717 174.741 176.600 -0.237 0.000 1.000 129 K CA -0.719 55.467 56.287 -0.169 0.000 1.012 129 K CB 0.363 32.787 32.500 -0.125 0.000 0.903 129 K HN 0.439 nan 8.250 nan 0.000 0.485 130 P HA 0.009 nan 4.420 nan 0.000 0.256 130 P C -0.506 176.004 177.300 -1.317 0.000 1.384 130 P CA 0.450 63.022 63.100 -0.879 0.000 0.879 130 P CB 0.129 31.247 31.700 -0.969 0.000 1.403 131 Y N -0.538 119.377 120.300 -0.642 0.000 2.466 131 Y HA 0.187 4.737 4.550 0.000 0.000 0.272 131 Y C 2.284 178.020 175.900 -0.274 0.000 1.169 131 Y CA -0.114 57.636 58.100 -0.583 0.000 1.285 131 Y CB -0.223 38.080 38.460 -0.261 0.000 1.078 131 Y HN -0.182 nan 8.280 nan 0.000 0.523 132 K N 1.083 121.402 120.400 -0.134 0.000 2.107 132 K HA -0.230 4.091 4.320 0.000 0.000 0.211 132 K C 2.106 178.712 176.600 0.010 0.000 1.049 132 K CA 1.944 58.206 56.287 -0.043 0.000 0.927 132 K CB -0.461 31.999 32.500 -0.066 0.000 0.714 132 K HN 0.376 nan 8.250 nan 0.000 0.452 133 S N -0.864 114.844 115.700 0.013 0.000 2.595 133 S HA -0.053 4.418 4.470 0.000 0.000 0.235 133 S C 1.666 176.355 174.600 0.148 0.000 0.974 133 S CA 0.867 59.124 58.200 0.096 0.000 0.942 133 S CB -0.147 63.149 63.200 0.160 0.000 0.766 133 S HN 0.031 nan 8.310 nan 0.000 0.536 134 V N 1.247 121.263 119.914 0.170 0.000 3.052 134 V HA 0.091 4.211 4.120 0.000 0.000 0.254 134 V C 2.273 178.456 176.094 0.148 0.000 1.100 134 V CA 0.715 63.143 62.300 0.214 0.000 1.112 134 V CB -0.666 31.351 31.823 0.322 0.000 0.738 134 V HN 0.470 nan 8.190 nan 0.000 0.469 135 L N 0.516 121.806 121.223 0.111 0.000 2.013 135 L HA -0.221 4.120 4.340 0.000 0.000 0.212 135 L C 2.788 179.695 176.870 0.062 0.000 1.073 135 L CA 1.900 56.789 54.840 0.081 0.000 0.753 135 L CB -0.865 41.227 42.059 0.056 0.000 0.890 135 L HN 0.390 nan 8.230 nan 0.000 0.432 136 A N -0.130 122.724 122.820 0.055 0.000 1.845 136 A HA -0.190 4.131 4.320 0.000 0.000 0.215 136 A C 2.330 179.929 177.584 0.026 0.000 1.195 136 A CA 1.314 53.374 52.037 0.038 0.000 0.616 136 A CB -0.500 18.522 19.000 0.036 0.000 0.832 136 A HN 0.254 nan 8.150 nan 0.000 0.443 137 R N -0.327 120.189 120.500 0.026 0.000 2.154 137 R HA -0.148 4.192 4.340 0.000 0.000 0.248 137 R C 2.041 178.324 176.300 -0.029 0.000 1.155 137 R CA 1.544 57.635 56.100 -0.014 0.000 0.979 137 R CB -1.398 28.900 30.300 -0.003 0.000 0.869 137 R HN 0.470 nan 8.270 nan 0.000 0.452 138 V N 0.066 119.977 119.914 -0.005 0.000 2.302 138 V HA -0.141 3.980 4.120 0.000 0.000 0.243 138 V C 2.570 178.688 176.094 0.040 0.000 1.036 138 V CA 1.226 63.522 62.300 -0.007 0.000 1.020 138 V CB -0.521 31.332 31.823 0.050 0.000 0.657 138 V HN -0.005 nan 8.190 nan 0.000 0.453 139 V N 0.818 120.755 119.914 0.038 0.000 2.282 139 V HA -0.284 3.836 4.120 0.000 0.000 0.249 139 V C 1.870 177.986 176.094 0.036 0.000 1.057 139 V CA 2.386 64.707 62.300 0.036 0.000 1.032 139 V CB -0.635 31.206 31.823 0.030 0.000 0.645 139 V HN 0.613 nan 8.190 nan 0.000 0.447 140 D N -2.052 118.362 120.400 0.022 0.000 2.328 140 D HA 0.023 4.663 4.640 0.000 0.000 0.226 140 D C 0.838 177.135 176.300 -0.006 0.000 1.066 140 D CA 0.086 54.089 54.000 0.005 0.000 0.861 140 D CB -0.430 40.361 40.800 -0.015 0.000 0.912 140 D HN 0.421 nan 8.370 nan 0.000 0.521 141 H N 1.852 120.871 119.070 -0.086 0.000 2.975 141 H HA 0.027 4.584 4.556 0.000 0.000 0.303 141 H C 0.856 176.140 175.328 -0.074 0.000 1.023 141 H CA 0.530 56.493 56.048 -0.141 0.000 1.473 141 H CB 0.648 30.246 29.762 -0.273 0.000 1.498 141 H HN 0.111 nan 8.280 nan 0.000 0.549 142 E N 2.752 122.976 120.200 0.040 0.000 2.393 142 E HA -0.148 4.202 4.350 0.000 0.000 0.201 142 E C 0.178 176.910 176.600 0.220 0.000 1.025 142 E CA 0.863 57.321 56.400 0.097 0.000 0.856 142 E CB 0.395 30.093 29.700 -0.002 0.000 0.771 142 E HN 0.590 nan 8.360 nan 0.000 0.526 143 D N -0.457 120.216 120.400 0.457 0.000 2.469 143 D HA 0.155 4.795 4.640 0.000 0.000 0.215 143 D C -0.084 176.350 176.300 0.223 0.000 1.154 143 D CA 0.009 54.172 54.000 0.273 0.000 0.832 143 D CB 0.598 41.581 40.800 0.305 0.000 1.008 143 D HN 0.033 nan 8.370 nan 0.000 0.506 144 A N 1.640 124.578 122.820 0.196 0.000 2.371 144 A HA 0.369 4.689 4.320 0.000 0.000 0.257 144 A C 0.003 177.724 177.584 0.229 0.000 1.089 144 A CA -0.227 51.929 52.037 0.198 0.000 0.794 144 A CB 0.265 19.337 19.000 0.121 0.000 1.029 144 A HN 0.265 nan 8.150 nan 0.000 0.488 145 H N 0.706 119.811 119.070 0.058 0.000 2.679 145 H HA 0.420 4.976 4.556 0.000 0.000 0.360 145 H C -1.495 173.854 175.328 0.034 0.000 1.105 145 H CA -1.172 54.901 56.048 0.040 0.000 1.196 145 H CB 0.776 30.556 29.762 0.029 0.000 1.636 145 H HN 0.554 nan 8.280 nan 0.000 0.531 146 D N 1.885 122.274 120.400 -0.019 0.000 2.423 146 D HA 0.176 4.816 4.640 0.000 0.000 0.238 146 D C 0.093 176.321 176.300 -0.119 0.000 1.142 146 D CA 0.720 54.676 54.000 -0.072 0.000 0.884 146 D CB 1.740 42.537 40.800 -0.005 0.000 1.199 146 D HN 0.645 nan 8.370 nan 0.000 0.438 147 E N 0.365 120.486 120.200 -0.132 0.000 2.423 147 E HA 0.357 4.707 4.350 0.000 0.000 0.280 147 E C -1.538 175.030 176.600 -0.053 0.000 1.030 147 E CA -0.741 55.602 56.400 -0.095 0.000 0.812 147 E CB 1.530 31.107 29.700 -0.204 0.000 1.313 147 E HN 0.104 nan 8.360 nan 0.000 0.456 148 I N 2.500 123.057 120.570 -0.021 0.000 2.330 148 I HA 0.329 4.499 4.170 0.000 0.000 0.289 148 I C -0.100 176.016 176.117 -0.003 0.000 1.001 148 I CA -0.050 61.244 61.300 -0.010 0.000 1.193 148 I CB 1.333 39.332 38.000 -0.001 0.000 1.345 148 I HN 0.508 nan 8.210 nan 0.000 0.461 149 M N 6.928 126.526 119.600 -0.002 0.000 2.264 149 M HA 0.419 4.899 4.480 0.000 0.000 0.352 149 M C -0.842 175.473 176.300 0.025 0.000 1.173 149 M CA -0.559 54.745 55.300 0.006 0.000 1.075 149 M CB 0.844 33.439 32.600 -0.007 0.000 1.621 149 M HN 0.531 nan 8.290 nan 0.000 0.457 150 Q N 3.266 123.085 119.800 0.032 0.000 2.307 150 Q HA 0.439 4.779 4.340 0.000 0.000 0.262 150 Q C -1.979 174.052 176.000 0.051 0.000 0.961 150 Q CA -0.576 55.251 55.803 0.039 0.000 0.882 150 Q CB 1.880 30.636 28.738 0.028 0.000 1.264 150 Q HN 0.733 nan 8.270 nan 0.000 0.446 151 D N 1.482 121.919 120.400 0.063 0.000 2.619 151 D HA 0.283 4.923 4.640 0.000 0.000 0.241 151 D C 0.351 176.664 176.300 0.022 0.000 1.087 151 D CA -0.548 53.488 54.000 0.060 0.000 0.851 151 D CB 1.277 42.158 40.800 0.136 0.000 1.474 151 D HN 0.379 nan 8.370 nan 0.000 0.478 152 N N 2.165 120.825 118.700 -0.067 0.000 2.381 152 N HA -0.042 4.699 4.740 0.000 0.000 0.182 152 N C 1.148 176.604 175.510 -0.089 0.000 1.025 152 N CA 0.869 53.859 53.050 -0.099 0.000 0.888 152 N CB 0.363 38.739 38.487 -0.184 0.000 0.965 152 N HN 0.477 nan 8.380 nan 0.000 0.438 153 L N -0.880 120.313 121.223 -0.049 0.000 2.370 153 L HA 0.162 4.502 4.340 0.000 0.000 0.191 153 L C 1.639 178.481 176.870 -0.047 0.000 1.203 153 L CA 0.252 55.039 54.840 -0.087 0.000 0.825 153 L CB -0.802 41.194 42.059 -0.105 0.000 1.048 153 L HN -0.149 nan 8.230 nan 0.000 0.487 154 F N 0.946 120.868 119.950 -0.047 0.000 2.373 154 F HA 0.024 4.552 4.527 0.000 0.000 0.300 154 F C 1.740 177.581 175.800 0.068 0.000 1.080 154 F CA 0.957 58.951 58.000 -0.010 0.000 1.417 154 F CB -1.193 37.808 39.000 0.002 0.000 1.070 154 F HN 0.380 nan 8.300 nan 0.000 0.546 155 G N -0.255 108.667 108.800 0.204 0.000 2.498 155 G HA2 -0.244 3.717 3.960 0.000 0.000 0.245 155 G HA3 -0.244 3.717 3.960 0.000 0.000 0.245 155 G C -0.928 174.057 174.900 0.143 0.000 1.204 155 G CA -0.260 44.922 45.100 0.137 0.000 0.933 155 G HN 0.132 nan 8.290 nan 0.000 0.574 156 D N 0.969 121.434 120.400 0.109 0.000 2.210 156 D HA 0.695 5.335 4.640 0.000 0.000 0.249 156 D C 0.434 176.793 176.300 0.098 0.000 1.078 156 D CA 0.147 54.192 54.000 0.074 0.000 0.875 156 D CB 1.379 42.194 40.800 0.025 0.000 1.175 156 D HN 0.549 nan 8.370 nan 0.000 0.440 157 L N 1.729 122.999 121.223 0.078 0.000 2.371 157 L HA 0.388 4.728 4.340 0.000 0.000 0.262 157 L C -0.235 176.652 176.870 0.028 0.000 1.006 157 L CA -1.115 53.776 54.840 0.085 0.000 0.818 157 L CB 1.833 43.948 42.059 0.094 0.000 1.354 157 L HN 0.098 nan 8.230 nan 0.000 0.415 158 N N 2.010 120.725 118.700 0.024 0.000 2.414 158 N HA 0.436 5.176 4.740 0.000 0.000 0.256 158 N C -0.877 174.630 175.510 -0.005 0.000 1.029 158 N CA -0.153 52.897 53.050 0.000 0.000 0.948 158 N CB 1.867 40.353 38.487 -0.001 0.000 1.102 158 N HN 0.361 nan 8.380 nan 0.000 0.496 159 V N -0.341 119.555 119.914 -0.029 0.000 2.735 159 V HA 0.534 4.654 4.120 0.000 0.000 0.310 159 V C -0.134 175.919 176.094 -0.069 0.000 1.061 159 V CA -1.082 61.194 62.300 -0.040 0.000 0.913 159 V CB 2.420 34.214 31.823 -0.048 0.000 1.005 159 V HN 0.237 nan 8.190 nan 0.000 0.428 160 K N 2.598 122.972 120.400 -0.044 0.000 2.258 160 K HA 0.640 4.961 4.320 0.000 0.000 0.284 160 K C -0.936 175.628 176.600 -0.059 0.000 1.051 160 K CA -0.281 55.975 56.287 -0.050 0.000 0.923 160 K CB 1.745 34.245 32.500 0.001 0.000 1.046 160 K HN 0.666 nan 8.250 nan 0.000 0.474 161 V N 4.403 124.222 119.914 -0.158 0.000 2.487 161 V HA 0.192 4.313 4.120 0.000 0.000 0.298 161 V C -1.060 175.079 176.094 0.076 0.000 1.028 161 V CA -1.042 61.198 62.300 -0.100 0.000 0.860 161 V CB 1.328 33.001 31.823 -0.250 0.000 0.991 161 V HN 0.589 nan 8.190 nan 0.000 0.427 162 Y N 5.567 125.883 120.300 0.027 0.000 2.342 162 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 162 Y C 0.292 176.244 175.900 0.086 0.000 0.965 162 Y CA -1.119 56.962 58.100 -0.033 0.000 1.159 162 Y CB 1.051 39.332 38.460 -0.299 0.000 1.157 162 Y HN 0.566 nan 8.280 nan 0.000 0.486 163 R N 5.533 125.718 120.500 -0.524 0.000 2.280 163 R HA 0.185 4.525 4.340 0.000 0.000 0.326 163 R C -0.464 175.410 176.300 -0.711 0.000 1.080 163 R CA -0.546 55.285 56.100 -0.450 0.000 1.002 163 R CB 0.892 31.090 30.300 -0.170 0.000 1.136 163 R HN 0.691 nan 8.270 nan 0.000 0.509 164 Q N 2.463 121.860 119.800 -0.672 0.000 2.311 164 Q HA 0.062 4.402 4.340 0.000 0.000 0.272 164 Q C -0.391 175.503 176.000 -0.177 0.000 1.012 164 Q CA 0.428 56.009 55.803 -0.370 0.000 0.891 164 Q CB 0.889 29.596 28.738 -0.052 0.000 1.201 164 Q HN 0.618 nan 8.270 nan 0.000 0.391 165 T N -0.017 114.492 114.554 -0.076 0.000 2.887 165 T HA 0.893 5.243 4.350 0.000 0.000 0.292 165 T C -1.100 173.628 174.700 0.047 0.000 1.087 165 T CA -0.696 61.371 62.100 -0.055 0.000 1.009 165 T CB 1.905 70.739 68.868 -0.056 0.000 1.203 165 T HN 0.636 nan 8.240 nan 0.000 0.518 166 A N 0.629 123.456 122.820 0.012 0.000 2.498 166 A HA 0.718 5.038 4.320 0.000 0.000 0.298 166 A C -1.872 175.782 177.584 0.117 0.000 1.075 166 A CA -0.946 51.143 52.037 0.087 0.000 0.714 166 A CB 1.346 20.323 19.000 -0.040 0.000 1.299 166 A HN 0.996 nan 8.150 nan 0.000 0.407 167 Y N 1.821 122.167 120.300 0.077 0.000 2.335 167 Y HA 0.650 5.200 4.550 0.000 0.000 0.339 167 Y C -0.864 175.094 175.900 0.098 0.000 0.987 167 Y CA -0.634 57.505 58.100 0.065 0.000 1.140 167 Y CB 0.960 39.442 38.460 0.037 0.000 1.173 167 Y HN 0.578 nan 8.280 nan 0.000 0.486 168 L N 8.089 129.070 121.223 -0.403 0.000 2.518 168 L HA 0.274 4.614 4.340 0.000 0.000 0.262 168 L C -0.587 175.972 176.870 -0.519 0.000 0.982 168 L CA -0.411 54.157 54.840 -0.453 0.000 0.873 168 L CB 0.576 42.398 42.059 -0.395 0.000 1.198 168 L HN 1.028 nan 8.230 nan 0.000 0.427 169 H N 2.630 121.552 119.070 -0.247 0.000 2.861 169 H HA -0.227 4.329 4.556 0.000 0.000 0.289 169 H C 1.239 176.418 175.328 -0.247 0.000 1.176 169 H CA 0.726 56.689 56.048 -0.142 0.000 1.146 169 H CB -0.892 28.818 29.762 -0.088 0.000 1.330 169 H HN 1.061 nan 8.280 nan 0.000 0.379 170 G N -0.284 108.167 108.800 -0.582 0.000 2.195 170 G HA2 -0.341 3.619 3.960 0.000 0.000 0.246 170 G HA3 -0.341 3.619 3.960 0.000 0.000 0.246 170 G C -0.032 174.632 174.900 -0.392 0.000 0.984 170 G CA 0.128 44.979 45.100 -0.415 0.000 0.633 170 G HN 0.606 nan 8.290 nan 0.000 0.525 171 N N 0.421 118.875 118.700 -0.409 0.000 2.422 171 N HA 0.503 5.243 4.740 0.000 0.000 0.266 171 N C -0.137 175.202 175.510 -0.285 0.000 1.007 171 N CA -0.242 52.665 53.050 -0.238 0.000 0.941 171 N CB 1.492 39.900 38.487 -0.132 0.000 1.115 171 N HN 0.169 nan 8.380 nan 0.000 0.492 172 V N 5.742 125.553 119.914 -0.171 0.000 2.348 172 V HA 0.349 4.469 4.120 0.000 0.000 0.270 172 V C 0.479 176.500 176.094 -0.122 0.000 1.037 172 V CA -0.644 61.590 62.300 -0.110 0.000 0.872 172 V CB -0.183 31.624 31.823 -0.027 0.000 1.002 172 V HN 0.598 nan 8.190 nan 0.000 0.464 173 I N 4.150 124.614 120.570 -0.178 0.000 2.648 173 I HA 0.768 4.938 4.170 0.000 0.000 0.304 173 I C -2.624 173.322 176.117 -0.286 0.000 1.009 173 I CA -2.750 58.361 61.300 -0.315 0.000 1.114 173 I CB 2.645 40.258 38.000 -0.646 0.000 1.293 173 I HN 0.330 nan 8.210 nan 0.000 0.449 174 P HA 0.339 nan 4.420 nan 0.000 0.292 174 P C -0.527 176.641 177.300 -0.220 0.000 1.287 174 P CA -0.391 62.595 63.100 -0.190 0.000 0.800 174 P CB 2.310 33.952 31.700 -0.097 0.000 0.945 175 L N 2.359 123.468 121.223 -0.191 0.000 2.540 175 L HA 0.291 4.631 4.340 0.000 0.000 0.188 175 L C 1.100 177.897 176.870 -0.123 0.000 1.294 175 L CA -0.271 54.458 54.840 -0.185 0.000 2.669 175 L CB -0.655 41.240 42.059 -0.273 0.000 2.507 175 L HN 0.307 nan 8.230 nan 0.000 1.090 176 N N 0.646 119.278 118.700 -0.114 0.000 2.518 176 N HA 0.234 4.974 4.740 0.000 0.000 0.283 176 N C -0.951 174.501 175.510 -0.095 0.000 1.119 176 N CA 0.110 53.092 53.050 -0.114 0.000 0.983 176 N CB 1.551 39.986 38.487 -0.086 0.000 1.139 176 N HN 0.261 nan 8.380 nan 0.000 0.465 177 T N 2.182 116.628 114.554 -0.180 0.000 2.809 177 T HA 0.426 4.776 4.350 0.000 0.000 0.284 177 T C -0.478 174.147 174.700 -0.126 0.000 0.992 177 T CA -0.440 61.611 62.100 -0.082 0.000 0.957 177 T CB 0.215 69.027 68.868 -0.093 0.000 0.942 177 T HN 0.158 nan 8.240 nan 0.000 0.439 178 F N 3.108 123.030 119.950 -0.046 0.000 2.404 178 F HA 0.523 5.051 4.527 0.000 0.000 0.354 178 F C 0.936 176.718 175.800 -0.030 0.000 1.122 178 F CA -1.064 56.928 58.000 -0.013 0.000 1.080 178 F CB 0.949 40.006 39.000 0.094 0.000 1.131 178 F HN 0.101 nan 8.300 nan 0.000 0.471 179 R N 2.801 123.344 120.500 0.072 0.000 2.387 179 R HA 0.668 5.008 4.340 0.000 0.000 0.314 179 R C -1.418 174.892 176.300 0.017 0.000 0.958 179 R CA -0.784 55.324 56.100 0.013 0.000 0.846 179 R CB 2.026 32.295 30.300 -0.052 0.000 1.147 179 R HN 0.421 nan 8.270 nan 0.000 0.447 180 V N 2.481 122.404 119.914 0.016 0.000 2.462 180 V HA 0.321 4.441 4.120 0.000 0.000 0.288 180 V C 0.121 176.211 176.094 -0.006 0.000 1.020 180 V CA -1.142 61.166 62.300 0.013 0.000 0.857 180 V CB 1.586 33.434 31.823 0.043 0.000 1.013 180 V HN 0.882 nan 8.190 nan 0.000 0.431 181 A N 3.321 126.126 122.820 -0.024 0.000 2.520 181 A HA 0.447 4.767 4.320 0.000 0.000 0.245 181 A C 1.315 178.906 177.584 0.012 0.000 1.072 181 A CA 0.699 52.727 52.037 -0.015 0.000 0.761 181 A CB 0.285 19.259 19.000 -0.042 0.000 1.004 181 A HN 1.059 nan 8.150 nan 0.000 0.499 182 T N -1.085 113.484 114.554 0.025 0.000 3.014 182 T HA 0.082 4.432 4.350 0.000 0.000 0.250 182 T C 0.038 174.770 174.700 0.053 0.000 1.060 182 T CA 0.419 62.539 62.100 0.032 0.000 1.040 182 T CB -0.058 68.823 68.868 0.022 0.000 0.971 182 T HN 0.550 nan 8.240 nan 0.000 0.497 183 D N 3.152 123.602 120.400 0.084 0.000 2.551 183 D HA 0.186 4.826 4.640 0.000 0.000 0.223 183 D C 0.851 177.237 176.300 0.143 0.000 1.144 183 D CA 0.049 54.126 54.000 0.128 0.000 1.025 183 D CB 0.895 41.816 40.800 0.201 0.000 1.085 183 D HN 0.269 nan 8.370 nan 0.000 0.506 184 T N 1.139 115.749 114.554 0.093 0.000 2.544 184 T HA -0.218 4.132 4.350 0.000 0.000 0.264 184 T C 1.732 176.484 174.700 0.088 0.000 1.096 184 T CA 1.086 63.232 62.100 0.077 0.000 1.181 184 T CB 0.111 69.012 68.868 0.055 0.000 0.864 184 T HN 0.352 nan 8.240 nan 0.000 0.415 185 E N 0.435 120.692 120.200 0.095 0.000 2.070 185 E HA -0.164 4.186 4.350 0.000 0.000 0.197 185 E C 1.972 178.649 176.600 0.128 0.000 1.004 185 E CA 1.330 57.788 56.400 0.097 0.000 0.805 185 E CB -0.663 29.093 29.700 0.094 0.000 0.744 185 E HN 0.659 nan 8.360 nan 0.000 0.451 186 Y N 1.458 121.786 120.300 0.047 0.000 2.207 186 Y HA -0.172 4.378 4.550 0.000 0.000 0.287 186 Y C 2.194 178.145 175.900 0.085 0.000 1.156 186 Y CA 1.198 59.330 58.100 0.053 0.000 1.182 186 Y CB -0.388 38.099 38.460 0.045 0.000 0.979 186 Y HN -0.054 nan 8.280 nan 0.000 0.521 187 L N -0.553 120.643 121.223 -0.046 0.000 2.056 187 L HA -0.202 4.139 4.340 0.000 0.000 0.207 187 L C 2.653 179.512 176.870 -0.020 0.000 1.078 187 L CA 0.988 55.801 54.840 -0.046 0.000 0.749 187 L CB -0.496 41.602 42.059 0.065 0.000 0.901 187 L HN 0.074 nan 8.230 nan 0.000 0.433 188 R N 0.268 120.774 120.500 0.009 0.000 2.103 188 R HA -0.182 4.158 4.340 0.000 0.000 0.242 188 R C 1.766 178.068 176.300 0.003 0.000 1.142 188 R CA 1.542 57.653 56.100 0.019 0.000 0.960 188 R CB -0.947 29.371 30.300 0.030 0.000 0.858 188 R HN 0.473 nan 8.270 nan 0.000 0.439 189 D N -0.023 120.370 120.400 -0.013 0.000 2.149 189 D HA -0.079 4.562 4.640 0.000 0.000 0.201 189 D C 2.046 178.350 176.300 0.006 0.000 0.972 189 D CA 0.528 54.548 54.000 0.034 0.000 0.835 189 D CB 0.018 40.851 40.800 0.054 0.000 0.966 189 D HN 0.047 nan 8.370 nan 0.000 0.476 190 R N 0.868 121.230 120.500 -0.230 0.000 2.073 190 R HA -0.090 4.251 4.340 0.000 0.000 0.234 190 R C 2.436 178.582 176.300 -0.256 0.000 1.134 190 R CA 0.497 56.387 56.100 -0.350 0.000 0.952 190 R CB -0.895 29.081 30.300 -0.540 0.000 0.850 190 R HN 0.125 nan 8.270 nan 0.000 0.433 191 V N 1.135 120.964 119.914 -0.142 0.000 2.255 191 V HA -0.268 3.852 4.120 0.000 0.000 0.247 191 V C 2.578 178.642 176.094 -0.050 0.000 1.051 191 V CA 1.982 64.237 62.300 -0.075 0.000 1.018 191 V CB -0.949 30.899 31.823 0.042 0.000 0.641 191 V HN 0.369 nan 8.190 nan 0.000 0.445 192 A N -0.853 121.956 122.820 -0.018 0.000 1.917 192 A HA -0.306 4.015 4.320 0.000 0.000 0.219 192 A C 1.998 179.537 177.584 -0.075 0.000 1.182 192 A CA 2.486 54.499 52.037 -0.040 0.000 0.633 192 A CB -0.830 18.143 19.000 -0.044 0.000 0.819 192 A HN 0.708 nan 8.150 nan 0.000 0.448 193 H N -0.471 118.535 119.070 -0.107 0.000 2.326 193 H HA 0.037 4.593 4.556 0.000 0.000 0.301 193 H C 1.959 177.217 175.328 -0.116 0.000 1.081 193 H CA 1.824 57.810 56.048 -0.104 0.000 1.334 193 H CB -0.218 29.473 29.762 -0.119 0.000 1.385 193 H HN 0.376 nan 8.280 nan 0.000 0.504 194 L N -0.078 121.123 121.223 -0.037 0.000 2.083 194 L HA -0.138 4.203 4.340 0.000 0.000 0.209 194 L C 2.411 179.247 176.870 -0.057 0.000 1.083 194 L CA 1.039 55.819 54.840 -0.100 0.000 0.752 194 L CB -0.294 41.627 42.059 -0.230 0.000 0.899 194 L HN 0.194 nan 8.230 nan 0.000 0.433 195 R N -0.556 119.916 120.500 -0.047 0.000 2.377 195 R HA -0.105 4.235 4.340 0.000 0.000 0.207 195 R C 1.199 177.483 176.300 -0.028 0.000 1.075 195 R CA 1.242 57.327 56.100 -0.025 0.000 1.035 195 R CB 0.025 30.313 30.300 -0.020 0.000 0.857 195 R HN 0.277 nan 8.270 nan 0.000 0.475 196 T N -1.187 113.344 114.554 -0.039 0.000 2.955 196 T HA 0.107 4.457 4.350 0.000 0.000 0.251 196 T C 0.787 175.470 174.700 -0.028 0.000 1.002 196 T CA 0.032 62.109 62.100 -0.040 0.000 0.970 196 T CB 0.556 69.383 68.868 -0.067 0.000 1.091 196 T HN 0.287 nan 8.240 nan 0.000 0.495 197 E N 0.626 120.811 120.200 -0.025 0.000 2.415 197 E HA 0.271 4.621 4.350 0.000 0.000 0.197 197 E C 1.195 177.787 176.600 -0.013 0.000 1.007 197 E CA 0.446 56.834 56.400 -0.020 0.000 0.890 197 E CB 0.369 30.054 29.700 -0.025 0.000 0.891 197 E HN 0.360 nan 8.360 nan 0.000 0.496 198 L N -1.250 119.970 121.223 -0.006 0.000 2.948 198 L HA 0.343 4.683 4.340 0.000 0.000 0.259 198 L C 0.694 177.579 176.870 0.026 0.000 1.136 198 L CA -0.024 54.829 54.840 0.022 0.000 0.959 198 L CB 0.913 43.000 42.059 0.047 0.000 1.370 198 L HN 0.071 nan 8.230 nan 0.000 0.552 199 G N 0.457 109.263 108.800 0.011 0.000 2.722 199 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 199 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 199 G C 0.751 175.661 174.900 0.017 0.000 1.282 199 G CA -0.182 44.923 45.100 0.009 0.000 0.817 199 G HN 0.208 nan 8.290 nan 0.000 0.605 200 A N 1.348 124.175 122.820 0.012 0.000 2.009 200 A HA -0.162 4.159 4.320 0.000 0.000 0.222 200 A C 2.367 179.964 177.584 0.021 0.000 1.175 200 A CA 2.816 54.863 52.037 0.017 0.000 0.651 200 A CB -0.332 18.675 19.000 0.010 0.000 0.815 200 A HN 1.202 nan 8.150 nan 0.000 0.459 201 K N -0.427 119.982 120.400 0.015 0.000 1.968 201 K HA 0.154 4.474 4.320 0.000 0.000 0.215 201 K C 2.203 178.808 176.600 0.008 0.000 1.040 201 K CA 1.550 57.843 56.287 0.009 0.000 0.959 201 K CB -0.881 31.621 32.500 0.003 0.000 0.740 201 K HN 0.296 nan 8.250 nan 0.000 0.443 202 A N 1.246 124.077 122.820 0.017 0.000 2.009 202 A HA -0.230 4.091 4.320 0.000 0.000 0.222 202 A C 2.288 179.928 177.584 0.093 0.000 1.175 202 A CA 2.014 54.067 52.037 0.027 0.000 0.651 202 A CB -0.906 18.149 19.000 0.091 0.000 0.815 202 A HN 0.442 nan 8.150 nan 0.000 0.459 203 L N -1.029 120.260 121.223 0.110 0.000 1.976 203 L HA -0.192 4.149 4.340 0.000 0.000 0.209 203 L C 2.419 179.365 176.870 0.128 0.000 1.071 203 L CA 1.880 56.807 54.840 0.145 0.000 0.746 203 L CB -0.362 41.748 42.059 0.086 0.000 0.890 203 L HN 0.237 nan 8.230 nan 0.000 0.432 204 K N -0.079 120.363 120.400 0.071 0.000 2.173 204 K HA -0.295 4.025 4.320 0.000 0.000 0.207 204 K C 1.864 178.486 176.600 0.036 0.000 1.046 204 K CA 1.767 58.088 56.287 0.055 0.000 0.929 204 K CB -0.487 32.032 32.500 0.031 0.000 0.720 204 K HN 0.554 nan 8.250 nan 0.000 0.453 205 Q N 0.074 119.861 119.800 -0.021 0.000 2.016 205 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 205 Q C 1.926 177.898 176.000 -0.048 0.000 0.978 205 Q CA 1.327 57.075 55.803 -0.092 0.000 0.833 205 Q CB -0.038 28.566 28.738 -0.223 0.000 0.895 205 Q HN 0.449 nan 8.270 nan 0.000 0.427 206 H N -0.242 118.900 119.070 0.121 0.000 2.423 206 H HA -0.088 4.469 4.556 0.000 0.000 0.297 206 H C 1.849 177.337 175.328 0.268 0.000 1.075 206 H CA 0.922 57.093 56.048 0.205 0.000 1.342 206 H CB 0.165 30.004 29.762 0.129 0.000 1.395 206 H HN 0.238 nan 8.280 nan 0.000 0.530 207 L N 1.032 122.422 121.223 0.280 0.000 2.554 207 L HA -0.026 4.314 4.340 0.000 0.000 0.226 207 L C 2.082 179.015 176.870 0.105 0.000 1.137 207 L CA 0.815 55.782 54.840 0.211 0.000 0.863 207 L CB -0.007 42.160 42.059 0.179 0.000 0.985 207 L HN 0.017 nan 8.230 nan 0.000 0.451 208 Q N -0.953 118.894 119.800 0.078 0.000 2.331 208 Q HA -0.031 4.310 4.340 0.000 0.000 0.203 208 Q C 2.208 178.178 176.000 -0.050 0.000 0.944 208 Q CA 1.085 56.894 55.803 0.009 0.000 0.892 208 Q CB 0.126 28.864 28.738 0.001 0.000 0.983 208 Q HN 0.362 nan 8.270 nan 0.000 0.482 209 R N -1.808 118.656 120.500 -0.061 0.000 2.287 209 R HA 0.088 4.428 4.340 0.000 0.000 0.197 209 R C 0.084 176.065 176.300 -0.531 0.000 0.900 209 R CA 0.259 56.167 56.100 -0.320 0.000 1.052 209 R CB 0.580 30.613 30.300 -0.445 0.000 1.117 209 R HN 0.192 nan 8.270 nan 0.000 0.568 210 Y N 0.632 120.941 120.300 0.016 0.000 2.720 210 Y HA 0.295 4.845 4.550 0.000 0.000 0.268 210 Y C -0.176 175.679 175.900 -0.075 0.000 1.142 210 Y CA -0.768 57.326 58.100 -0.010 0.000 1.193 210 Y CB 0.036 38.527 38.460 0.052 0.000 1.176 210 Y HN -0.037 nan 8.280 nan 0.000 0.542 211 N N 2.630 121.330 118.700 -0.001 0.000 2.440 211 N HA -0.017 4.723 4.740 0.000 0.000 0.265 211 N C -1.866 173.538 175.510 -0.176 0.000 1.239 211 N CA -0.912 52.096 53.050 -0.071 0.000 0.909 211 N CB 1.380 39.840 38.487 -0.045 0.000 1.066 211 N HN 0.074 nan 8.380 nan 0.000 0.474 212 P HA -0.153 nan 4.420 nan 0.000 0.220 212 P C -0.673 176.528 177.300 -0.166 0.000 1.155 212 P CA 1.469 64.370 63.100 -0.332 0.000 0.880 212 P CB 0.145 31.583 31.700 -0.437 0.000 0.790 213 D N 0.364 120.691 120.400 -0.122 0.000 2.412 213 D HA 0.255 4.895 4.640 0.000 0.000 0.224 213 D C 0.595 176.842 176.300 -0.087 0.000 1.093 213 D CA -0.101 53.858 54.000 -0.069 0.000 0.850 213 D CB 1.073 41.853 40.800 -0.034 0.000 1.046 213 D HN 0.265 nan 8.370 nan 0.000 0.507 214 R N 0.016 120.451 120.500 -0.108 0.000 2.733 214 R HA 0.557 4.898 4.340 0.000 0.000 0.272 214 R C -1.554 174.588 176.300 -0.264 0.000 1.029 214 R CA -0.880 55.110 56.100 -0.183 0.000 0.888 214 R CB 1.002 31.180 30.300 -0.202 0.000 1.251 214 R HN 0.003 nan 8.270 nan 0.000 0.464 215 I N 1.550 121.858 120.570 -0.437 0.000 2.362 215 I HA 0.311 4.481 4.170 0.000 0.000 0.289 215 I C -0.736 174.931 176.117 -0.750 0.000 0.994 215 I CA -0.699 60.176 61.300 -0.709 0.000 1.158 215 I CB 1.406 38.830 38.000 -0.961 0.000 1.315 215 I HN 0.649 nan 8.210 nan 0.000 0.451 216 D N 6.122 126.182 120.400 -0.566 0.000 2.359 216 D HA 0.205 4.845 4.640 0.000 0.000 0.230 216 D C 0.273 176.318 176.300 -0.424 0.000 1.118 216 D CA -0.301 53.442 54.000 -0.428 0.000 0.844 216 D CB 1.074 41.724 40.800 -0.250 0.000 1.059 216 D HN 0.350 nan 8.370 nan 0.000 0.493 217 H N 0.772 119.721 119.070 -0.203 0.000 2.671 217 H HA 0.082 4.638 4.556 0.000 0.000 0.372 217 H C 0.657 175.914 175.328 -0.118 0.000 1.227 217 H CA 0.131 56.072 56.048 -0.178 0.000 1.426 217 H CB 0.619 30.286 29.762 -0.158 0.000 1.480 217 H HN 0.178 nan 8.280 nan 0.000 0.611 218 T N 2.495 117.078 114.554 0.049 0.000 2.891 218 T HA -0.129 4.221 4.350 0.000 0.000 0.296 218 T C 1.032 175.777 174.700 0.074 0.000 1.025 218 T CA 0.059 62.177 62.100 0.030 0.000 1.149 218 T CB -0.018 68.843 68.868 -0.011 0.000 1.007 218 T HN 0.406 nan 8.240 nan 0.000 0.528 219 N N 1.409 120.196 118.700 0.146 0.000 2.458 219 N HA 0.062 4.803 4.740 0.000 0.000 0.258 219 N C 1.198 176.744 175.510 0.059 0.000 1.219 219 N CA 0.085 53.188 53.050 0.089 0.000 0.902 219 N CB 0.872 39.403 38.487 0.074 0.000 1.076 219 N HN 0.719 nan 8.380 nan 0.000 0.455 220 A N 2.872 125.684 122.820 -0.015 0.000 2.019 220 A HA -0.164 4.156 4.320 0.000 0.000 0.219 220 A C 2.102 179.645 177.584 -0.068 0.000 1.164 220 A CA 1.810 53.829 52.037 -0.029 0.000 0.644 220 A CB -0.670 18.306 19.000 -0.039 0.000 0.805 220 A HN 0.827 nan 8.150 nan 0.000 0.449 221 S N -1.468 114.135 115.700 -0.163 0.000 2.465 221 S HA -0.180 4.290 4.470 0.000 0.000 0.241 221 S C 1.420 175.846 174.600 -0.290 0.000 1.000 221 S CA 1.310 59.350 58.200 -0.266 0.000 0.964 221 S CB -0.796 62.160 63.200 -0.407 0.000 0.763 221 S HN 0.676 nan 8.310 nan 0.000 0.512 222 Y N 0.873 121.155 120.300 -0.030 0.000 2.457 222 Y HA 0.414 4.965 4.550 0.000 0.000 0.263 222 Y C 1.929 177.810 175.900 -0.031 0.000 1.164 222 Y CA -0.464 57.620 58.100 -0.026 0.000 1.274 222 Y CB -0.119 38.330 38.460 -0.019 0.000 1.097 222 Y HN 0.179 nan 8.280 nan 0.000 0.523 223 L N 0.475 121.742 121.223 0.074 0.000 2.012 223 L HA -0.183 4.157 4.340 0.000 0.000 0.210 223 L C -0.525 176.341 176.870 -0.008 0.000 1.073 223 L CA 1.445 56.291 54.840 0.010 0.000 0.748 223 L CB -1.751 40.289 42.059 -0.031 0.000 0.891 223 L HN 0.182 nan 8.230 nan 0.000 0.431 224 P HA -0.220 nan 4.420 nan 0.000 0.214 224 P C 1.846 179.146 177.300 0.001 0.000 1.163 224 P CA 1.715 64.809 63.100 -0.008 0.000 0.889 224 P CB -0.140 31.556 31.700 -0.007 0.000 0.790 225 I N -4.068 116.518 120.570 0.026 0.000 2.493 225 I HA -0.133 4.037 4.170 0.000 0.000 0.254 225 I C 2.031 178.130 176.117 -0.029 0.000 1.160 225 I CA 1.540 62.850 61.300 0.017 0.000 1.445 225 I CB -0.822 37.200 38.000 0.036 0.000 1.086 225 I HN -0.128 nan 8.210 nan 0.000 0.433 226 I N 1.513 122.077 120.570 -0.010 0.000 2.286 226 I HA -0.184 3.986 4.170 0.000 0.000 0.245 226 I C 2.614 178.669 176.117 -0.104 0.000 1.104 226 I CA 1.283 62.562 61.300 -0.035 0.000 1.397 226 I CB -0.356 37.682 38.000 0.064 0.000 1.072 226 I HN 0.172 nan 8.210 nan 0.000 0.417 227 K N 0.611 120.952 120.400 -0.098 0.000 2.097 227 K HA -0.186 4.135 4.320 0.000 0.000 0.206 227 K C 1.620 178.158 176.600 -0.103 0.000 1.049 227 K CA 1.430 57.641 56.287 -0.128 0.000 0.933 227 K CB -0.253 32.189 32.500 -0.096 0.000 0.717 227 K HN 0.320 nan 8.250 nan 0.000 0.442 228 D N 0.010 120.375 120.400 -0.058 0.000 2.117 228 D HA -0.176 4.464 4.640 0.000 0.000 0.197 228 D C 1.881 178.141 176.300 -0.068 0.000 0.987 228 D CA 1.059 55.041 54.000 -0.031 0.000 0.829 228 D CB -0.402 40.406 40.800 0.014 0.000 0.961 228 D HN 0.338 nan 8.370 nan 0.000 0.460 229 H N 0.688 119.622 119.070 -0.227 0.000 2.353 229 H HA -0.041 4.515 4.556 0.000 0.000 0.300 229 H C 2.346 177.445 175.328 -0.381 0.000 1.090 229 H CA 0.781 56.613 56.048 -0.360 0.000 1.327 229 H CB -0.082 29.272 29.762 -0.680 0.000 1.383 229 H HN 0.102 nan 8.280 nan 0.000 0.508 230 L N 0.388 121.340 121.223 -0.452 0.000 2.083 230 L HA -0.205 4.136 4.340 0.000 0.000 0.209 230 L C 2.248 178.890 176.870 -0.379 0.000 1.083 230 L CA 1.351 55.817 54.840 -0.622 0.000 0.752 230 L CB -0.377 41.072 42.059 -1.016 0.000 0.899 230 L HN 0.365 nan 8.230 nan 0.000 0.433 231 N N -0.582 118.020 118.700 -0.162 0.000 2.188 231 N HA -0.186 4.555 4.740 0.000 0.000 0.184 231 N C 1.311 176.843 175.510 0.038 0.000 1.018 231 N CA 1.065 54.142 53.050 0.045 0.000 0.858 231 N CB 0.067 38.581 38.487 0.045 0.000 0.989 231 N HN 0.298 nan 8.380 nan 0.000 0.426 232 D N 0.817 121.157 120.400 -0.101 0.000 2.144 232 D HA -0.095 4.545 4.640 0.000 0.000 0.199 232 D C 1.940 178.163 176.300 -0.129 0.000 0.984 232 D CA 0.755 54.691 54.000 -0.106 0.000 0.834 232 D CB -0.107 40.599 40.800 -0.157 0.000 0.955 232 D HN 0.304 nan 8.370 nan 0.000 0.465 233 L N -0.312 120.767 121.223 -0.240 0.000 2.156 233 L HA -0.149 4.192 4.340 0.000 0.000 0.208 233 L C 2.454 179.342 176.870 0.028 0.000 1.095 233 L CA 0.639 55.389 54.840 -0.150 0.000 0.770 233 L CB -0.409 41.518 42.059 -0.219 0.000 0.914 233 L HN 0.021 nan 8.230 nan 0.000 0.439 234 Y N 1.019 121.318 120.300 -0.003 0.000 2.145 234 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 234 Y C 2.808 178.759 175.900 0.085 0.000 1.145 234 Y CA 1.553 59.723 58.100 0.117 0.000 1.148 234 Y CB -0.109 38.483 38.460 0.220 0.000 0.981 234 Y HN -0.054 nan 8.280 nan 0.000 0.507 235 R N 0.701 121.280 120.500 0.132 0.000 2.091 235 R HA -0.192 4.148 4.340 0.000 0.000 0.238 235 R C 2.247 178.531 176.300 -0.027 0.000 1.136 235 R CA 2.267 58.394 56.100 0.045 0.000 0.959 235 R CB -0.485 29.864 30.300 0.083 0.000 0.856 235 R HN 0.568 nan 8.270 nan 0.000 0.437 236 Q N -1.203 118.586 119.800 -0.018 0.000 2.046 236 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 236 Q C 2.076 178.061 176.000 -0.025 0.000 0.975 236 Q CA 1.456 57.249 55.803 -0.017 0.000 0.836 236 Q CB -0.199 28.530 28.738 -0.014 0.000 0.896 236 Q HN 0.421 nan 8.270 nan 0.000 0.428 237 A N 1.635 124.431 122.820 -0.040 0.000 2.070 237 A HA -0.133 4.187 4.320 0.000 0.000 0.220 237 A C 1.923 179.538 177.584 0.053 0.000 1.159 237 A CA 1.054 53.080 52.037 -0.017 0.000 0.656 237 A CB -0.792 18.213 19.000 0.009 0.000 0.800 237 A HN 0.556 nan 8.150 nan 0.000 0.453 238 I N -3.322 117.192 120.570 -0.093 0.000 3.806 238 I HA 0.236 4.407 4.170 0.000 0.000 0.321 238 I C 0.101 176.234 176.117 0.026 0.000 1.315 238 I CA -0.393 60.861 61.300 -0.076 0.000 1.148 238 I CB -0.067 37.746 38.000 -0.310 0.000 1.028 238 I HN -0.070 nan 8.210 nan 0.000 0.415 239 S N 1.434 117.180 115.700 0.076 0.000 2.576 239 S HA 0.122 4.592 4.470 0.000 0.000 0.276 239 S C 1.358 176.042 174.600 0.141 0.000 1.339 239 S CA 0.107 58.352 58.200 0.075 0.000 1.039 239 S CB 1.272 64.498 63.200 0.045 0.000 0.902 239 S HN 0.648 nan 8.310 nan 0.000 0.516 240 S N 0.400 116.155 115.700 0.091 0.000 2.575 240 S HA 0.035 4.505 4.470 0.000 0.000 0.215 240 S C 0.316 174.961 174.600 0.075 0.000 0.966 240 S CA -0.161 58.095 58.200 0.094 0.000 0.911 240 S CB -0.156 63.077 63.200 0.055 0.000 0.780 240 S HN 0.785 nan 8.310 nan 0.000 0.514 241 D N 1.195 121.629 120.400 0.056 0.000 2.892 241 D HA 0.278 4.919 4.640 0.000 0.000 0.291 241 D C -0.288 176.024 176.300 0.020 0.000 1.341 241 D CA -0.425 53.595 54.000 0.033 0.000 0.844 241 D CB -0.382 40.431 40.800 0.022 0.000 1.093 241 D HN 0.329 nan 8.370 nan 0.000 0.480 242 L N 1.081 122.314 121.223 0.016 0.000 2.307 242 L HA 0.374 4.714 4.340 0.000 0.000 0.284 242 L C 0.762 177.612 176.870 -0.032 0.000 1.023 242 L CA -0.925 53.902 54.840 -0.022 0.000 0.810 242 L CB 1.891 43.910 42.059 -0.067 0.000 1.231 242 L HN 0.056 nan 8.230 nan 0.000 0.423 243 S N 1.298 116.981 115.700 -0.028 0.000 2.593 243 S HA 0.112 4.582 4.470 0.000 0.000 0.269 243 S C 0.658 175.232 174.600 -0.044 0.000 1.334 243 S CA -0.575 57.611 58.200 -0.025 0.000 1.015 243 S CB 1.268 64.459 63.200 -0.016 0.000 0.912 243 S HN 0.706 nan 8.310 nan 0.000 0.541 244 Q N 0.701 120.481 119.800 -0.034 0.000 2.291 244 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 244 Q C 2.282 178.263 176.000 -0.032 0.000 0.976 244 Q CA 1.324 57.103 55.803 -0.040 0.000 0.875 244 Q CB -0.464 28.262 28.738 -0.019 0.000 0.927 244 Q HN 0.924 nan 8.270 nan 0.000 0.450 245 A N 0.985 123.792 122.820 -0.023 0.000 1.898 245 A HA -0.164 4.157 4.320 0.000 0.000 0.214 245 A C 1.744 179.316 177.584 -0.020 0.000 1.183 245 A CA 1.019 53.047 52.037 -0.015 0.000 0.622 245 A CB -0.187 18.806 19.000 -0.011 0.000 0.824 245 A HN 0.291 nan 8.150 nan 0.000 0.444 246 E N -0.656 119.527 120.200 -0.029 0.000 2.150 246 E HA -0.147 4.203 4.350 0.000 0.000 0.193 246 E C 1.909 178.480 176.600 -0.049 0.000 0.985 246 E CA 1.048 57.430 56.400 -0.031 0.000 0.814 246 E CB -0.192 29.490 29.700 -0.030 0.000 0.752 246 E HN 0.495 nan 8.360 nan 0.000 0.466 247 L N 1.124 122.298 121.223 -0.083 0.000 2.027 247 L HA -0.157 4.183 4.340 0.000 0.000 0.206 247 L C 2.036 178.863 176.870 -0.072 0.000 1.074 247 L CA 1.396 56.154 54.840 -0.137 0.000 0.745 247 L CB -0.228 41.689 42.059 -0.237 0.000 0.898 247 L HN 0.078 nan 8.230 nan 0.000 0.433 248 I N -0.580 119.971 120.570 -0.031 0.000 2.286 248 I HA -0.238 3.932 4.170 0.000 0.000 0.248 248 I C 2.489 178.605 176.117 -0.002 0.000 1.115 248 I CA 1.330 62.642 61.300 0.020 0.000 1.392 248 I CB -1.571 36.460 38.000 0.052 0.000 1.065 248 I HN 0.277 nan 8.210 nan 0.000 0.418 249 S N 1.091 116.785 115.700 -0.009 0.000 2.356 249 S HA -0.116 4.354 4.470 0.000 0.000 0.223 249 S C 2.139 176.742 174.600 0.004 0.000 1.032 249 S CA 1.083 59.278 58.200 -0.009 0.000 1.005 249 S CB -0.430 62.770 63.200 -0.000 0.000 0.867 249 S HN 0.371 nan 8.310 nan 0.000 0.449 250 L N 0.956 122.185 121.223 0.009 0.000 2.046 250 L HA -0.106 4.235 4.340 0.000 0.000 0.208 250 L C 2.226 179.136 176.870 0.067 0.000 1.077 250 L CA 1.165 56.028 54.840 0.038 0.000 0.747 250 L CB -0.580 41.486 42.059 0.012 0.000 0.896 250 L HN 0.307 nan 8.230 nan 0.000 0.432 251 I N -0.327 120.266 120.570 0.038 0.000 2.226 251 I HA -0.282 3.888 4.170 0.000 0.000 0.245 251 I C 2.781 178.893 176.117 -0.009 0.000 1.100 251 I CA 1.180 62.521 61.300 0.070 0.000 1.374 251 I CB -0.509 37.540 38.000 0.082 0.000 1.057 251 I HN 0.197 nan 8.210 nan 0.000 0.413 252 A N 0.786 123.451 122.820 -0.258 0.000 1.902 252 A HA -0.191 4.129 4.320 0.000 0.000 0.217 252 A C 2.416 180.116 177.584 0.194 0.000 1.181 252 A CA 1.434 53.177 52.037 -0.491 0.000 0.623 252 A CB -0.529 18.119 19.000 -0.587 0.000 0.818 252 A HN 0.288 nan 8.150 nan 0.000 0.443 253 R N -1.008 119.625 120.500 0.223 0.000 2.070 253 R HA -0.091 4.249 4.340 0.000 0.000 0.233 253 R C 2.366 179.010 176.300 0.572 0.000 1.137 253 R CA 1.929 58.283 56.100 0.425 0.000 0.945 253 R CB -0.763 29.748 30.300 0.353 0.000 0.845 253 R HN 0.526 nan 8.270 nan 0.000 0.430 254 T N -0.544 114.236 114.554 0.376 0.000 2.684 254 T HA -0.239 4.111 4.350 0.000 0.000 0.267 254 T C 1.618 176.572 174.700 0.424 0.000 1.036 254 T CA 1.711 64.004 62.100 0.322 0.000 1.148 254 T CB -0.411 68.620 68.868 0.272 0.000 0.863 254 T HN 0.483 nan 8.240 nan 0.000 0.436 255 H N -1.502 117.770 119.070 0.337 0.000 2.353 255 H HA -0.134 4.422 4.556 0.000 0.000 0.300 255 H C 2.257 177.734 175.328 0.248 0.000 1.090 255 H CA 1.370 57.635 56.048 0.361 0.000 1.327 255 H CB -0.093 29.945 29.762 0.460 0.000 1.383 255 H HN 0.482 nan 8.280 nan 0.000 0.508 256 W N 0.749 122.123 121.300 0.122 0.000 2.333 256 W HA -0.229 4.431 4.660 0.000 0.000 0.316 256 W C 1.616 178.028 176.519 -0.178 0.000 1.215 256 W CA 1.782 58.922 57.345 -0.341 0.000 1.278 256 W CB -0.816 28.414 29.460 -0.383 0.000 1.154 256 W HN 0.280 nan 8.180 nan 0.000 0.486 257 W N 0.186 121.562 121.300 0.128 0.000 2.355 257 W HA -0.160 4.500 4.660 0.001 0.000 0.309 257 W C 2.675 179.086 176.519 -0.180 0.000 1.206 257 W CA 2.659 59.953 57.345 -0.085 0.000 1.284 257 W CB -1.282 28.246 29.460 0.113 0.000 1.145 257 W HN -0.004 nan 8.180 nan 0.000 0.502 258 A N 0.277 123.208 122.820 0.185 0.000 1.877 258 A HA -0.080 4.240 4.320 0.000 0.000 0.216 258 A C 2.060 179.722 177.584 0.130 0.000 1.186 258 A CA 2.537 54.663 52.037 0.148 0.000 0.620 258 A CB -1.370 17.867 19.000 0.395 0.000 0.822 258 A HN 0.200 nan 8.150 nan 0.000 0.443 259 A N -0.692 122.209 122.820 0.134 0.000 1.898 259 A HA -0.036 4.284 4.320 0.000 0.000 0.216 259 A C 2.418 179.917 177.584 -0.140 0.000 1.181 259 A CA 2.014 54.087 52.037 0.061 0.000 0.620 259 A CB -0.804 18.235 19.000 0.064 0.000 0.819 259 A HN 0.454 nan 8.150 nan 0.000 0.442 260 S N -0.130 115.343 115.700 -0.378 0.000 2.402 260 S HA 0.058 4.528 4.470 0.000 0.000 0.229 260 S C 2.193 176.605 174.600 -0.313 0.000 1.021 260 S CA 0.955 58.862 58.200 -0.489 0.000 0.974 260 S CB -0.305 62.262 63.200 -1.054 0.000 0.800 260 S HN 0.763 nan 8.310 nan 0.000 0.484 261 A N 0.945 123.629 122.820 -0.227 0.000 1.897 261 A HA 0.250 4.570 4.320 0.000 0.000 0.215 261 A C 1.165 178.684 177.584 -0.109 0.000 1.181 261 A CA 0.884 52.843 52.037 -0.129 0.000 0.620 261 A CB -0.501 18.451 19.000 -0.079 0.000 0.821 261 A HN 0.469 nan 8.150 nan 0.000 0.443 262 M N -1.601 117.946 119.600 -0.088 0.000 2.632 262 M HA -0.132 4.348 4.480 0.000 0.000 0.184 262 M C -2.021 174.251 176.300 -0.047 0.000 0.976 262 M CA 0.406 55.665 55.300 -0.067 0.000 0.612 262 M CB -0.766 31.704 32.600 -0.218 0.000 1.181 262 M HN 0.160 nan 8.290 nan 0.000 0.840 263 P HA -0.061 nan 4.420 nan 0.000 0.216 263 P C -0.215 177.100 177.300 0.025 0.000 1.150 263 P CA 1.368 64.406 63.100 -0.103 0.000 0.837 263 P CB 0.137 31.572 31.700 -0.442 0.000 0.786 264 D N -1.744 118.756 120.400 0.166 0.000 2.268 264 D HA 0.139 4.779 4.640 0.000 0.000 0.249 264 D C 1.197 177.490 176.300 -0.011 0.000 1.008 264 D CA -0.454 53.618 54.000 0.120 0.000 0.939 264 D CB 0.624 41.556 40.800 0.220 0.000 1.170 264 D HN 0.012 nan 8.370 nan 0.000 0.468 265 Q N -0.168 119.600 119.800 -0.055 0.000 2.234 265 Q HA -0.119 4.222 4.340 0.000 0.000 0.206 265 Q C 0.262 176.135 176.000 -0.211 0.000 0.980 265 Q CA 1.267 57.004 55.803 -0.111 0.000 0.869 265 Q CB 0.236 28.918 28.738 -0.094 0.000 0.912 265 Q HN 0.085 nan 8.270 nan 0.000 0.436 266 R N -2.288 118.026 120.500 -0.311 0.000 2.643 266 R HA 0.405 4.746 4.340 0.000 0.000 0.269 266 R C -0.456 175.522 176.300 -0.537 0.000 1.037 266 R CA 0.397 56.123 56.100 -0.623 0.000 0.894 266 R CB 1.718 31.301 30.300 -1.194 0.000 1.238 266 R HN 0.092 nan 8.270 nan 0.000 0.459 267 G N 0.759 109.342 108.800 -0.361 0.000 2.143 267 G HA2 -0.295 3.665 3.960 0.000 0.000 0.249 267 G HA3 -0.295 3.665 3.960 0.000 0.000 0.249 267 G C 0.684 175.621 174.900 0.062 0.000 0.981 267 G CA 0.729 45.846 45.100 0.027 0.000 0.665 267 G HN 0.536 nan 8.290 nan 0.000 0.528 268 S N 0.197 115.943 115.700 0.077 0.000 2.370 268 S HA 0.038 4.508 4.470 0.000 0.000 0.226 268 S C 2.796 177.523 174.600 0.212 0.000 1.033 268 S CA 2.013 60.345 58.200 0.220 0.000 1.011 268 S CB -0.333 62.997 63.200 0.216 0.000 0.852 268 S HN 1.468 nan 8.310 nan 0.000 0.457 269 A N 1.547 124.466 122.820 0.164 0.000 1.898 269 A HA 0.138 4.459 4.320 0.000 0.000 0.216 269 A C 2.364 180.068 177.584 0.201 0.000 1.181 269 A CA 1.654 53.804 52.037 0.189 0.000 0.620 269 A CB -1.083 18.010 19.000 0.155 0.000 0.819 269 A HN 0.511 nan 8.150 nan 0.000 0.442 270 A N 0.131 123.074 122.820 0.205 0.000 1.877 270 A HA -0.185 4.136 4.320 0.000 0.000 0.216 270 A C 2.104 179.773 177.584 0.143 0.000 1.186 270 A CA 1.904 54.097 52.037 0.261 0.000 0.620 270 A CB -0.482 18.759 19.000 0.402 0.000 0.822 270 A HN 0.555 nan 8.150 nan 0.000 0.443 271 K N -0.151 120.211 120.400 -0.064 0.000 2.057 271 K HA -0.042 4.278 4.320 0.000 0.000 0.207 271 K C 2.308 178.823 176.600 -0.142 0.000 1.049 271 K CA 1.158 57.190 56.287 -0.426 0.000 0.931 271 K CB -0.368 31.358 32.500 -1.290 0.000 0.714 271 K HN 0.436 nan 8.250 nan 0.000 0.440 272 A N 1.659 124.567 122.820 0.146 0.000 1.858 272 A HA -0.255 4.066 4.320 0.000 0.000 0.216 272 A C 2.148 179.773 177.584 0.069 0.000 1.190 272 A CA 1.815 54.076 52.037 0.374 0.000 0.617 272 A CB -0.519 18.751 19.000 0.450 0.000 0.827 272 A HN 0.423 nan 8.150 nan 0.000 0.443 273 E N -1.534 118.671 120.200 0.008 0.000 2.106 273 E HA -0.190 4.160 4.350 0.000 0.000 0.192 273 E C 1.763 178.387 176.600 0.040 0.000 0.984 273 E CA 1.192 57.530 56.400 -0.102 0.000 0.806 273 E CB -0.254 29.552 29.700 0.175 0.000 0.750 273 E HN 0.565 nan 8.360 nan 0.000 0.458 274 F N 1.239 121.133 119.950 -0.093 0.000 2.102 274 F HA -0.138 4.389 4.527 0.000 0.000 0.298 274 F C 2.042 177.779 175.800 -0.106 0.000 1.105 274 F CA 1.658 59.558 58.000 -0.168 0.000 1.239 274 F CB -0.674 38.168 39.000 -0.263 0.000 0.991 274 F HN 0.092 nan 8.300 nan 0.000 0.474 275 A N 0.554 123.577 122.820 0.338 0.000 1.858 275 A HA -0.072 4.248 4.320 0.000 0.000 0.216 275 A C 2.470 180.192 177.584 0.231 0.000 1.190 275 A CA 2.088 54.299 52.037 0.290 0.000 0.617 275 A CB -1.675 17.529 19.000 0.340 0.000 0.827 275 A HN 0.527 nan 8.150 nan 0.000 0.443 276 A N -0.050 122.885 122.820 0.193 0.000 1.892 276 A HA -0.229 4.092 4.320 0.000 0.000 0.218 276 A C 2.237 179.909 177.584 0.147 0.000 1.188 276 A CA 1.791 53.940 52.037 0.187 0.000 0.631 276 A CB -0.513 18.555 19.000 0.114 0.000 0.822 276 A HN 0.587 nan 8.150 nan 0.000 0.447 277 R N -0.704 119.834 120.500 0.063 0.000 2.189 277 R HA 0.101 4.441 4.340 0.000 0.000 0.218 277 R C 2.348 178.597 176.300 -0.085 0.000 1.074 277 R CA 0.833 56.931 56.100 -0.003 0.000 0.991 277 R CB -0.349 29.912 30.300 -0.064 0.000 0.883 277 R HN 0.515 nan 8.270 nan 0.000 0.457 278 A N 1.496 124.243 122.820 -0.121 0.000 1.897 278 A HA -0.088 4.232 4.320 0.000 0.000 0.215 278 A C 2.116 179.704 177.584 0.007 0.000 1.181 278 A CA 0.979 52.934 52.037 -0.138 0.000 0.620 278 A CB -0.337 18.601 19.000 -0.102 0.000 0.821 278 A HN 0.134 nan 8.150 nan 0.000 0.443 279 I N -0.124 120.512 120.570 0.110 0.000 2.226 279 I HA -0.278 3.892 4.170 0.000 0.000 0.245 279 I C 2.952 179.183 176.117 0.190 0.000 1.100 279 I CA 1.089 62.492 61.300 0.172 0.000 1.374 279 I CB -0.333 37.806 38.000 0.232 0.000 1.057 279 I HN 0.351 nan 8.210 nan 0.000 0.413 280 A N -0.288 122.616 122.820 0.139 0.000 1.902 280 A HA -0.229 4.091 4.320 0.000 0.000 0.217 280 A C 2.491 180.134 177.584 0.099 0.000 1.181 280 A CA 2.117 54.231 52.037 0.129 0.000 0.623 280 A CB -0.807 18.251 19.000 0.097 0.000 0.818 280 A HN 0.381 nan 8.150 nan 0.000 0.443 281 S N -0.322 115.390 115.700 0.020 0.000 2.382 281 S HA -0.059 4.411 4.470 0.000 0.000 0.228 281 S C 2.098 176.678 174.600 -0.034 0.000 1.027 281 S CA 1.473 59.650 58.200 -0.038 0.000 0.991 281 S CB -0.450 62.671 63.200 -0.132 0.000 0.823 281 S HN 0.822 nan 8.310 nan 0.000 0.469 282 A N 0.329 123.128 122.820 -0.035 0.000 2.070 282 A HA -0.087 4.233 4.320 0.000 0.000 0.220 282 A C 1.705 179.184 177.584 -0.174 0.000 1.159 282 A CA 1.249 53.215 52.037 -0.118 0.000 0.656 282 A CB -0.676 18.228 19.000 -0.161 0.000 0.800 282 A HN 0.759 nan 8.150 nan 0.000 0.453 283 H N -1.840 117.218 119.070 -0.019 0.000 2.529 283 H HA 0.248 4.805 4.556 0.000 0.000 0.277 283 H C 1.713 177.037 175.328 -0.008 0.000 1.004 283 H CA 0.668 56.710 56.048 -0.009 0.000 1.167 283 H CB 0.395 30.155 29.762 -0.003 0.000 1.445 283 H HN 0.621 nan 8.280 nan 0.000 0.554 284 G N 1.262 110.105 108.800 0.071 0.000 2.268 284 G HA2 -0.257 3.703 3.960 0.000 0.000 0.240 284 G HA3 -0.257 3.703 3.960 0.000 0.000 0.240 284 G C 0.373 175.298 174.900 0.041 0.000 1.010 284 G CA -0.030 45.094 45.100 0.040 0.000 0.618 284 G HN 0.204 nan 8.290 nan 0.000 0.516 285 I N 1.801 122.408 120.570 0.063 0.000 2.662 285 I HA 0.263 4.433 4.170 0.000 0.000 0.285 285 I C 0.659 176.794 176.117 0.031 0.000 1.161 285 I CA 0.091 61.418 61.300 0.044 0.000 1.415 285 I CB 0.736 38.766 38.000 0.050 0.000 1.385 285 I HN 0.315 nan 8.210 nan 0.000 0.552 286 E N 6.400 126.615 120.200 0.026 0.000 2.079 286 E HA 0.280 4.630 4.350 0.000 0.000 0.252 286 E C -0.914 175.700 176.600 0.023 0.000 0.992 286 E CA -0.662 55.759 56.400 0.036 0.000 0.829 286 E CB 0.183 29.915 29.700 0.053 0.000 1.158 286 E HN 0.318 nan 8.360 nan 0.000 0.435 287 L N 6.228 127.459 121.223 0.013 0.000 2.534 287 L HA 0.204 4.544 4.340 0.000 0.000 0.271 287 L C -1.872 174.967 176.870 -0.052 0.000 1.178 287 L CA -1.295 53.527 54.840 -0.029 0.000 0.907 287 L CB -0.015 42.033 42.059 -0.019 0.000 1.164 287 L HN 0.495 nan 8.230 nan 0.000 0.482 288 P HA 0.257 nan 4.420 nan 0.000 0.274 288 P C -2.738 174.467 177.300 -0.157 0.000 1.256 288 P CA -1.489 61.554 63.100 -0.095 0.000 0.795 288 P CB 0.025 31.670 31.700 -0.091 0.000 1.038 289 P HA 0.099 nan 4.420 nan 0.000 0.271 289 P C -0.341 176.878 177.300 -0.135 0.000 1.244 289 P CA 0.064 63.127 63.100 -0.062 0.000 0.793 289 P CB 0.289 31.993 31.700 0.006 0.000 0.984 290 F N 0.127 120.063 119.950 -0.023 0.000 2.429 290 F HA 0.212 4.740 4.527 0.000 0.000 0.348 290 F C 1.892 177.669 175.800 -0.038 0.000 1.109 290 F CA 0.017 57.988 58.000 -0.048 0.000 1.232 290 F CB 0.244 39.221 39.000 -0.039 0.000 1.157 290 F HN 0.083 nan 8.300 nan 0.000 0.564 291 R N 1.714 122.282 120.500 0.113 0.000 2.640 291 R HA -0.067 4.273 4.340 0.000 0.000 0.270 291 R C 0.248 176.593 176.300 0.076 0.000 1.024 291 R CA -0.393 55.747 56.100 0.066 0.000 1.085 291 R CB 0.047 30.369 30.300 0.037 0.000 0.963 291 R HN 0.542 nan 8.270 nan 0.000 0.426 292 N N 1.077 119.813 118.700 0.060 0.000 2.357 292 N HA -0.092 4.648 4.740 0.000 0.000 0.257 292 N C 0.985 176.523 175.510 0.045 0.000 1.250 292 N CA 1.754 54.835 53.050 0.052 0.000 0.862 292 N CB 0.873 39.395 38.487 0.058 0.000 1.066 292 N HN 0.789 nan 8.380 nan 0.000 0.468 293 G N 3.000 111.821 108.800 0.034 0.000 2.234 293 G HA2 -0.257 3.704 3.960 0.000 0.000 0.235 293 G HA3 -0.257 3.704 3.960 0.000 0.000 0.235 293 G C -0.007 174.899 174.900 0.010 0.000 0.997 293 G CA -0.149 44.977 45.100 0.043 0.000 0.623 293 G HN 0.684 nan 8.290 nan 0.000 0.514 294 N N 0.804 119.504 118.700 0.000 0.000 2.500 294 N HA 0.446 5.187 4.740 0.000 0.000 0.236 294 N C -0.403 175.022 175.510 -0.141 0.000 1.022 294 N CA -0.335 52.706 53.050 -0.014 0.000 0.935 294 N CB 1.740 40.276 38.487 0.082 0.000 1.147 294 N HN 0.084 nan 8.380 nan 0.000 0.512 295 V N 2.983 122.750 119.914 -0.246 0.000 2.304 295 V HA -0.011 4.109 4.120 0.000 0.000 0.262 295 V C 1.490 177.390 176.094 -0.323 0.000 1.061 295 V CA -0.302 61.747 62.300 -0.419 0.000 0.872 295 V CB 0.345 31.718 31.823 -0.750 0.000 1.077 295 V HN 0.786 nan 8.190 nan 0.000 0.480 296 S N 4.082 119.471 115.700 -0.517 0.000 2.412 296 S HA -0.378 4.092 4.470 0.000 0.000 0.246 296 S C 1.645 176.136 174.600 -0.181 0.000 1.073 296 S CA 2.229 60.116 58.200 -0.521 0.000 1.186 296 S CB -0.635 62.061 63.200 -0.839 0.000 1.084 296 S HN 0.860 nan 8.310 nan 0.000 0.434 297 D N 2.057 122.397 120.400 -0.101 0.000 2.123 297 D HA -0.143 4.497 4.640 0.000 0.000 0.196 297 D C 2.126 178.439 176.300 0.022 0.000 0.992 297 D CA 1.370 55.358 54.000 -0.020 0.000 0.833 297 D CB -0.526 40.306 40.800 0.054 0.000 0.954 297 D HN 0.451 nan 8.370 nan 0.000 0.455 298 I N 1.374 121.985 120.570 0.069 0.000 2.226 298 I HA -0.166 4.005 4.170 0.000 0.000 0.245 298 I C 2.388 178.611 176.117 0.176 0.000 1.100 298 I CA 0.994 62.411 61.300 0.196 0.000 1.374 298 I CB -0.829 37.320 38.000 0.248 0.000 1.057 298 I HN 0.008 nan 8.210 nan 0.000 0.413 299 E N 0.892 121.166 120.200 0.124 0.000 2.110 299 E HA -0.154 4.196 4.350 0.000 0.000 0.193 299 E C 2.285 179.059 176.600 0.291 0.000 0.988 299 E CA 1.370 57.894 56.400 0.207 0.000 0.804 299 E CB -0.143 29.705 29.700 0.247 0.000 0.745 299 E HN 0.471 nan 8.360 nan 0.000 0.458 300 A N 0.974 123.857 122.820 0.105 0.000 1.872 300 A HA -0.092 4.228 4.320 0.000 0.000 0.214 300 A C 2.269 179.817 177.584 -0.060 0.000 1.187 300 A CA 1.246 53.113 52.037 -0.284 0.000 0.614 300 A CB -0.467 18.084 19.000 -0.749 0.000 0.826 300 A HN 0.150 nan 8.150 nan 0.000 0.442 301 M N -0.539 119.081 119.600 0.034 0.000 2.279 301 M HA -0.049 4.431 4.480 0.000 0.000 0.264 301 M C 1.298 177.873 176.300 0.459 0.000 1.062 301 M CA 1.080 56.517 55.300 0.227 0.000 1.099 301 M CB -0.391 32.439 32.600 0.383 0.000 1.394 301 M HN 0.291 nan 8.290 nan 0.000 0.426 302 L N -0.021 121.365 121.223 0.272 0.000 2.612 302 L HA 0.070 4.410 4.340 0.000 0.000 0.230 302 L C 0.643 177.604 176.870 0.151 0.000 1.140 302 L CA -0.389 54.456 54.840 0.008 0.000 0.896 302 L CB -0.380 41.599 42.059 -0.133 0.000 1.065 302 L HN 0.220 nan 8.230 nan 0.000 0.447 303 S N -2.186 113.740 115.700 0.377 0.000 2.651 303 S HA 0.714 5.184 4.470 0.000 0.000 0.279 303 S C -0.156 174.741 174.600 0.496 0.000 1.148 303 S CA -0.576 57.869 58.200 0.408 0.000 0.837 303 S CB 1.424 64.825 63.200 0.335 0.000 1.138 303 S HN -0.006 nan 8.310 nan 0.000 0.478 304 G N -0.471 108.497 108.800 0.280 0.000 2.507 304 G HA2 0.384 4.344 3.960 0.000 0.000 0.271 304 G HA3 0.384 4.344 3.960 0.000 0.000 0.271 304 G C 0.405 175.074 174.900 -0.385 0.000 1.189 304 G CA -0.419 44.719 45.100 0.064 0.000 0.859 304 G HN 0.927 nan 8.290 nan 0.000 0.542 305 E N -0.018 119.507 120.200 -1.126 0.000 2.049 305 E HA -0.198 4.153 4.350 0.000 0.000 0.198 305 E C 2.028 178.244 176.600 -0.640 0.000 1.007 305 E CA 1.556 56.933 56.400 -1.705 0.000 0.809 305 E CB 0.114 28.857 29.700 -1.596 0.000 0.749 305 E HN 0.538 nan 8.360 nan 0.000 0.450 306 E N 0.392 120.374 120.200 -0.363 0.000 2.077 306 E HA -0.218 4.132 4.350 0.000 0.000 0.193 306 E C 1.982 178.523 176.600 -0.098 0.000 0.989 306 E CA 1.614 57.911 56.400 -0.172 0.000 0.800 306 E CB -0.367 29.258 29.700 -0.125 0.000 0.746 306 E HN 0.614 nan 8.360 nan 0.000 0.452 307 E N 0.045 120.203 120.200 -0.070 0.000 2.150 307 E HA -0.163 4.187 4.350 0.000 0.000 0.193 307 E C 2.048 178.670 176.600 0.036 0.000 0.985 307 E CA 0.702 57.097 56.400 -0.008 0.000 0.814 307 E CB -0.574 29.140 29.700 0.022 0.000 0.752 307 E HN 0.185 nan 8.360 nan 0.000 0.466 308 F N 1.996 121.884 119.950 -0.104 0.000 2.146 308 F HA -0.118 4.409 4.527 0.000 0.000 0.298 308 F C 2.059 177.883 175.800 0.039 0.000 1.096 308 F CA 1.081 59.080 58.000 -0.001 0.000 1.275 308 F CB -0.065 38.930 39.000 -0.007 0.000 1.008 308 F HN -0.146 nan 8.300 nan 0.000 0.480 309 V N 0.726 120.645 119.914 0.008 0.000 2.427 309 V HA -0.286 3.834 4.120 0.000 0.000 0.248 309 V C 2.436 178.502 176.094 -0.047 0.000 1.051 309 V CA 2.169 64.446 62.300 -0.037 0.000 1.048 309 V CB -0.760 31.053 31.823 -0.017 0.000 0.666 309 V HN 0.472 nan 8.190 nan 0.000 0.456 310 E N 1.623 121.797 120.200 -0.045 0.000 2.077 310 E HA -0.277 4.073 4.350 0.000 0.000 0.193 310 E C 2.015 178.590 176.600 -0.041 0.000 0.989 310 E CA 1.764 58.143 56.400 -0.035 0.000 0.800 310 E CB -0.074 29.607 29.700 -0.032 0.000 0.746 310 E HN 0.777 nan 8.360 nan 0.000 0.452 311 K N -1.027 119.331 120.400 -0.071 0.000 2.374 311 K HA -0.025 4.295 4.320 0.000 0.000 0.196 311 K C 1.679 178.209 176.600 -0.117 0.000 1.023 311 K CA -0.127 56.111 56.287 -0.082 0.000 1.103 311 K CB -0.176 32.281 32.500 -0.071 0.000 0.848 311 K HN 0.055 nan 8.250 nan 0.000 0.528 312 Y N 3.013 123.122 120.300 -0.319 0.000 2.081 312 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 312 Y C 2.166 177.973 175.900 -0.155 0.000 1.163 312 Y CA 1.806 59.709 58.100 -0.328 0.000 1.135 312 Y CB -0.083 38.214 38.460 -0.271 0.000 0.970 312 Y HN 0.006 nan 8.280 nan 0.000 0.498 313 R N -0.399 120.082 120.500 -0.031 0.000 2.103 313 R HA -0.190 4.150 4.340 0.000 0.000 0.242 313 R C 2.482 178.696 176.300 -0.142 0.000 1.142 313 R CA 1.870 57.911 56.100 -0.097 0.000 0.960 313 R CB -0.626 29.656 30.300 -0.030 0.000 0.858 313 R HN 0.519 nan 8.270 nan 0.000 0.439 314 S N 0.371 116.007 115.700 -0.107 0.000 2.481 314 S HA -0.011 4.459 4.470 0.000 0.000 0.231 314 S C 1.868 176.413 174.600 -0.091 0.000 0.996 314 S CA 0.618 58.766 58.200 -0.086 0.000 0.942 314 S CB -0.169 62.996 63.200 -0.058 0.000 0.768 314 S HN 0.239 nan 8.310 nan 0.000 0.520 315 L N 0.314 121.461 121.223 -0.127 0.000 2.395 315 L HA 0.278 4.618 4.340 0.000 0.000 0.218 315 L C 0.732 177.549 176.870 -0.087 0.000 1.130 315 L CA 0.300 55.114 54.840 -0.042 0.000 0.826 315 L CB -0.378 41.703 42.059 0.037 0.000 0.941 315 L HN 0.275 nan 8.230 nan 0.000 0.451 316 L N -0.897 120.153 121.223 -0.288 0.000 2.399 316 L HA 0.175 4.515 4.340 0.000 0.000 0.265 316 L C 0.984 177.742 176.870 -0.187 0.000 1.089 316 L CA -0.647 53.968 54.840 -0.375 0.000 0.802 316 L CB 0.679 42.437 42.059 -0.501 0.000 1.180 316 L HN -0.093 nan 8.230 nan 0.000 0.454 317 D N 0.507 120.815 120.400 -0.152 0.000 2.062 317 D HA -0.151 4.489 4.640 0.000 0.000 0.249 317 D C 1.716 177.973 176.300 -0.072 0.000 1.114 317 D CA 1.843 55.796 54.000 -0.079 0.000 0.990 317 D CB -0.113 40.656 40.800 -0.051 0.000 1.442 317 D HN 0.692 nan 8.370 nan 0.000 0.533 318 S N -0.195 115.466 115.700 -0.064 0.000 2.407 318 S HA 0.258 4.729 4.470 0.000 0.000 0.192 318 S C 0.995 175.561 174.600 -0.058 0.000 1.169 318 S CA 1.450 59.619 58.200 -0.051 0.000 1.496 318 S CB -1.246 61.930 63.200 -0.040 0.000 0.918 318 S HN 0.830 nan 8.310 nan 0.000 0.388 319 D N 0.000 120.367 120.400 -0.054 0.000 6.856 319 D HA 0.000 4.640 4.640 0.000 0.000 0.175 319 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 319 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683