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 1z6o_1_W DATA FIRST_RESID 1 DATA SEQUENCE TQCNVNPVQI PKDWITMHRS cRNSMRQQIQ MEVGASLQYL AMGAHFSKDV DATA SEQUENCE VNRPGFAQLF FDAASEEREH AMKLIEYLLM RGELTNDVSS LLQVRPPTRS DATA SEQUENCE SWKGGVEALE HALSMESDVT KSIRNVIKAc EDDSEFNDYH LVDYLTGDFL DATA SEQUENCE EEQYKGQRDL AGKASTLKKL MDRHEALGEF IFDKKLLGID V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 Q N 1.125 120.926 119.800 0.002 0.000 2.472 2 Q HA 0.395 4.734 4.340 -0.000 0.000 0.227 2 Q C 0.401 176.403 176.000 0.002 0.000 1.156 2 Q CA -0.238 55.566 55.803 0.002 0.000 0.924 2 Q CB -0.618 28.122 28.738 0.002 0.000 1.354 2 Q HN 0.786 nan 8.270 nan 0.000 0.525 3 C N 3.507 122.809 119.300 0.003 0.000 2.618 3 C HA 0.222 4.682 4.460 -0.000 0.000 0.264 3 C C 0.598 175.590 174.990 0.004 0.000 1.334 3 C CA -0.222 58.798 59.018 0.003 0.000 1.731 3 C CB -1.260 26.482 27.740 0.003 0.000 1.852 3 C HN 0.845 nan 8.230 nan 0.000 0.566 4 N N 0.408 119.110 118.700 0.004 0.000 2.509 4 N HA 0.474 5.213 4.740 -0.000 0.000 0.280 4 N C -0.976 174.536 175.510 0.004 0.000 1.306 4 N CA -0.334 52.719 53.050 0.004 0.000 0.782 4 N CB 1.825 40.315 38.487 0.005 0.000 1.493 4 N HN 0.072 nan 8.380 nan 0.000 0.498 5 V N -0.901 119.016 119.914 0.005 0.000 2.546 5 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 5 V C 0.300 176.396 176.094 0.005 0.000 1.050 5 V CA -0.987 61.316 62.300 0.004 0.000 0.981 5 V CB 0.354 32.180 31.823 0.005 0.000 0.990 5 V HN 0.562 nan 8.190 nan 0.000 0.474 6 N N 5.867 124.569 118.700 0.004 0.000 2.411 6 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 6 N C -1.930 173.583 175.510 0.006 0.000 1.266 6 N CA -0.301 52.752 53.050 0.004 0.000 0.889 6 N CB 0.458 38.947 38.487 0.004 0.000 1.069 6 N HN 0.717 nan 8.380 nan 0.000 0.476 7 P HA 0.012 nan 4.420 nan 0.000 0.268 7 P C -0.158 177.148 177.300 0.010 0.000 1.208 7 P CA -0.189 62.917 63.100 0.009 0.000 0.777 7 P CB 0.696 32.401 31.700 0.008 0.000 0.875 8 V N -1.280 118.642 119.914 0.013 0.000 3.019 8 V HA 0.601 4.721 4.120 -0.000 0.000 0.317 8 V C -0.594 175.513 176.094 0.022 0.000 1.094 8 V CA -0.838 61.471 62.300 0.015 0.000 1.000 8 V CB 2.007 33.838 31.823 0.014 0.000 1.060 8 V HN 0.414 nan 8.190 nan 0.000 0.443 9 Q N 2.316 122.130 119.800 0.023 0.000 2.353 9 Q HA 0.704 5.044 4.340 -0.000 0.000 0.268 9 Q C -0.646 175.380 176.000 0.043 0.000 1.045 9 Q CA -0.278 55.544 55.803 0.032 0.000 0.811 9 Q CB 2.614 31.366 28.738 0.023 0.000 1.305 9 Q HN 1.006 nan 8.270 nan 0.000 0.447 10 I N -1.886 118.725 120.570 0.068 0.000 3.170 10 I HA 0.731 4.901 4.170 -0.000 0.000 0.312 10 I C -2.266 173.924 176.117 0.122 0.000 1.085 10 I CA -2.803 58.546 61.300 0.082 0.000 0.999 10 I CB 1.309 39.360 38.000 0.085 0.000 1.233 10 I HN 0.232 nan 8.210 nan 0.000 0.467 11 P HA 0.153 nan 4.420 nan 0.000 0.265 11 P C -0.733 176.748 177.300 0.301 0.000 1.187 11 P CA -0.030 63.172 63.100 0.170 0.000 0.766 11 P CB 0.378 32.169 31.700 0.152 0.000 0.820 12 K N 1.058 121.551 120.400 0.155 0.000 2.438 12 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 12 K C 0.456 176.963 176.600 -0.156 0.000 1.081 12 K CA -0.086 56.173 56.287 -0.046 0.000 1.053 12 K CB 0.448 32.879 32.500 -0.115 0.000 0.908 12 K HN 0.294 nan 8.250 nan 0.000 0.556 13 D N 1.304 121.729 120.400 0.043 0.000 2.221 13 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 13 D C 1.558 177.877 176.300 0.032 0.000 0.982 13 D CA 0.873 54.888 54.000 0.025 0.000 0.857 13 D CB -0.021 40.830 40.800 0.085 0.000 0.934 13 D HN 0.475 nan 8.370 nan 0.000 0.475 14 W N 0.922 122.216 121.300 -0.009 0.000 2.525 14 W HA 0.063 4.723 4.660 -0.000 0.000 0.259 14 W C 0.230 176.738 176.519 -0.018 0.000 1.253 14 W CA -0.134 57.207 57.345 -0.006 0.000 1.262 14 W CB -0.879 28.573 29.460 -0.014 0.000 1.122 14 W HN -0.114 nan 8.180 nan 0.000 0.607 15 I N 3.560 123.664 120.570 -0.776 0.000 2.294 15 I HA 0.035 4.205 4.170 -0.000 0.000 0.295 15 I C 1.214 177.091 176.117 -0.400 0.000 1.098 15 I CA 0.461 61.298 61.300 -0.772 0.000 1.277 15 I CB 0.814 38.260 38.000 -0.924 0.000 1.434 15 I HN -0.098 nan 8.210 nan 0.000 0.498 16 T N 1.633 116.018 114.554 -0.282 0.000 3.043 16 T HA 0.322 4.671 4.350 -0.000 0.000 0.272 16 T C 0.644 175.060 174.700 -0.473 0.000 0.990 16 T CA -0.362 61.532 62.100 -0.344 0.000 0.897 16 T CB 0.201 68.928 68.868 -0.235 0.000 1.111 16 T HN 0.289 nan 8.240 nan 0.000 0.529 17 M N 2.587 122.040 119.600 -0.245 0.000 2.249 17 M HA 0.225 4.705 4.480 -0.000 0.000 0.340 17 M C 0.020 176.241 176.300 -0.133 0.000 1.166 17 M CA 0.298 55.527 55.300 -0.118 0.000 1.115 17 M CB 0.212 32.812 32.600 -0.001 0.000 1.606 17 M HN 0.229 nan 8.290 nan 0.000 0.448 18 H N 0.333 119.274 119.070 -0.215 0.000 2.508 18 H HA 0.270 4.826 4.556 -0.000 0.000 0.344 18 H C 0.649 175.935 175.328 -0.070 0.000 1.192 18 H CA -0.392 55.567 56.048 -0.148 0.000 1.290 18 H CB 0.919 30.628 29.762 -0.088 0.000 1.571 18 H HN 0.557 nan 8.280 nan 0.000 0.555 19 R N 0.498 120.998 120.500 -0.001 0.000 2.083 19 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 19 R C 2.134 178.446 176.300 0.021 0.000 1.137 19 R CA 2.018 58.112 56.100 -0.010 0.000 0.951 19 R CB -0.268 30.013 30.300 -0.032 0.000 0.851 19 R HN 0.536 nan 8.270 nan 0.000 0.434 20 S N -0.465 115.262 115.700 0.045 0.000 2.356 20 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 20 S C 2.219 176.837 174.600 0.030 0.000 1.032 20 S CA 1.396 59.616 58.200 0.033 0.000 1.005 20 S CB -0.678 62.544 63.200 0.037 0.000 0.867 20 S HN 0.646 nan 8.310 nan 0.000 0.449 21 c N 1.584 120.214 118.600 0.050 0.000 2.432 21 c HA 0.075 4.645 4.570 -0.000 0.000 0.277 21 c C 2.857 176.965 174.090 0.030 0.000 1.249 21 c CA 1.474 57.828 56.329 0.042 0.000 1.725 21 c CB -1.499 41.059 42.510 0.080 0.000 2.028 21 c HN 0.746 nan 8.230 nan 0.000 0.477 22 R N 0.496 121.017 120.500 0.034 0.000 2.081 22 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 22 R C 1.975 178.281 176.300 0.011 0.000 1.131 22 R CA 2.080 58.194 56.100 0.023 0.000 0.960 22 R CB -0.369 29.935 30.300 0.006 0.000 0.856 22 R HN 0.573 nan 8.270 nan 0.000 0.436 23 N N -0.030 118.674 118.700 0.006 0.000 2.188 23 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 23 N C 1.689 177.199 175.510 -0.001 0.000 1.018 23 N CA 1.472 54.523 53.050 0.002 0.000 0.858 23 N CB -0.233 38.254 38.487 0.000 0.000 0.989 23 N HN 0.120 nan 8.380 nan 0.000 0.426 24 S N 0.633 116.331 115.700 -0.004 0.000 2.383 24 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 24 S C 1.912 176.497 174.600 -0.025 0.000 1.026 24 S CA 0.721 58.913 58.200 -0.014 0.000 0.981 24 S CB -0.016 63.172 63.200 -0.019 0.000 0.818 24 S HN 0.263 nan 8.310 nan 0.000 0.472 25 M N 1.154 120.740 119.600 -0.024 0.000 2.132 25 M HA -0.005 4.475 4.480 -0.000 0.000 0.263 25 M C 2.106 178.400 176.300 -0.011 0.000 1.065 25 M CA 1.338 56.617 55.300 -0.035 0.000 1.122 25 M CB -0.994 31.599 32.600 -0.013 0.000 1.365 25 M HN 0.256 nan 8.290 nan 0.000 0.411 26 R N -0.232 120.271 120.500 0.004 0.000 2.096 26 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 26 R C 2.224 178.531 176.300 0.011 0.000 1.127 26 R CA 1.486 57.594 56.100 0.013 0.000 0.968 26 R CB -0.405 29.902 30.300 0.012 0.000 0.861 26 R HN 0.504 nan 8.270 nan 0.000 0.440 27 Q N 0.530 120.332 119.800 0.003 0.000 2.119 27 Q HA -0.233 4.107 4.340 -0.000 0.000 0.201 27 Q C 2.095 178.099 176.000 0.006 0.000 0.972 27 Q CA 1.468 57.274 55.803 0.005 0.000 0.847 27 Q CB 0.137 28.875 28.738 -0.000 0.000 0.903 27 Q HN 0.124 nan 8.270 nan 0.000 0.433 28 Q N 0.581 120.376 119.800 -0.008 0.000 2.119 28 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 28 Q C 1.732 177.745 176.000 0.021 0.000 0.972 28 Q CA 1.543 57.340 55.803 -0.011 0.000 0.847 28 Q CB -0.194 28.506 28.738 -0.065 0.000 0.903 28 Q HN 0.546 nan 8.270 nan 0.000 0.433 29 I N 0.093 120.679 120.570 0.026 0.000 2.208 29 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 29 I C 2.336 178.491 176.117 0.062 0.000 1.097 29 I CA 1.479 62.813 61.300 0.058 0.000 1.363 29 I CB -0.259 37.776 38.000 0.057 0.000 1.051 29 I HN 0.307 nan 8.210 nan 0.000 0.413 30 Q N 0.941 120.767 119.800 0.045 0.000 2.119 30 Q HA -0.229 4.111 4.340 -0.000 0.000 0.201 30 Q C 2.181 178.209 176.000 0.046 0.000 0.972 30 Q CA 1.778 57.607 55.803 0.043 0.000 0.847 30 Q CB -0.330 28.427 28.738 0.030 0.000 0.903 30 Q HN 0.476 nan 8.270 nan 0.000 0.433 31 M N -0.403 119.223 119.600 0.043 0.000 2.117 31 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 31 M C 1.347 177.687 176.300 0.067 0.000 1.065 31 M CA 1.642 56.969 55.300 0.044 0.000 1.114 31 M CB -0.002 32.619 32.600 0.036 0.000 1.361 31 M HN 0.147 nan 8.290 nan 0.000 0.408 32 E N -0.220 120.039 120.200 0.098 0.000 2.077 32 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 32 E C 2.116 178.784 176.600 0.114 0.000 0.989 32 E CA 1.413 57.899 56.400 0.143 0.000 0.800 32 E CB -0.634 29.189 29.700 0.205 0.000 0.746 32 E HN 0.425 nan 8.360 nan 0.000 0.452 33 V N 1.144 121.114 119.914 0.093 0.000 2.343 33 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 33 V C 2.435 178.568 176.094 0.066 0.000 1.051 33 V CA 2.004 64.352 62.300 0.080 0.000 1.036 33 V CB -1.074 30.790 31.823 0.069 0.000 0.654 33 V HN 0.340 nan 8.190 nan 0.000 0.451 34 G N -0.428 108.402 108.800 0.051 0.000 2.440 34 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 34 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 34 G C 1.756 176.663 174.900 0.011 0.000 1.154 34 G CA 1.071 46.191 45.100 0.032 0.000 0.767 34 G HN 0.612 nan 8.290 nan 0.000 0.552 35 A N 1.270 124.097 122.820 0.012 0.000 1.930 35 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 35 A C 2.756 180.356 177.584 0.026 0.000 1.175 35 A CA 2.507 54.514 52.037 -0.050 0.000 0.627 35 A CB -0.774 18.236 19.000 0.017 0.000 0.815 35 A HN 0.770 nan 8.150 nan 0.000 0.443 36 S N 0.270 116.041 115.700 0.119 0.000 2.382 36 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 36 S C 1.880 176.571 174.600 0.152 0.000 1.027 36 S CA 1.544 59.850 58.200 0.176 0.000 0.991 36 S CB -0.783 62.493 63.200 0.126 0.000 0.823 36 S HN 0.467 nan 8.310 nan 0.000 0.469 37 L N 0.603 121.882 121.223 0.094 0.000 2.093 37 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 37 L C 3.102 180.017 176.870 0.075 0.000 1.085 37 L CA 1.482 56.376 54.840 0.091 0.000 0.755 37 L CB -0.677 41.423 42.059 0.068 0.000 0.904 37 L HN 0.372 nan 8.230 nan 0.000 0.435 38 Q N -0.143 119.658 119.800 0.001 0.000 2.119 38 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 38 Q C 2.043 177.983 176.000 -0.100 0.000 0.972 38 Q CA 1.747 57.516 55.803 -0.056 0.000 0.847 38 Q CB -0.365 28.263 28.738 -0.184 0.000 0.903 38 Q HN 0.509 nan 8.270 nan 0.000 0.433 39 Y N -0.487 119.777 120.300 -0.060 0.000 2.293 39 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 39 Y C 1.924 177.802 175.900 -0.036 0.000 1.137 39 Y CA 0.645 58.683 58.100 -0.103 0.000 1.202 39 Y CB 0.123 38.578 38.460 -0.008 0.000 0.990 39 Y HN 0.094 nan 8.280 nan 0.000 0.537 40 L N -0.788 120.571 121.223 0.227 0.000 2.083 40 L HA -0.273 4.067 4.340 -0.000 0.000 0.209 40 L C 2.674 179.653 176.870 0.181 0.000 1.083 40 L CA 1.098 56.096 54.840 0.263 0.000 0.752 40 L CB -0.668 41.552 42.059 0.268 0.000 0.899 40 L HN 0.248 nan 8.230 nan 0.000 0.433 41 A N -0.522 122.392 122.820 0.157 0.000 1.969 41 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 41 A C 2.272 179.966 177.584 0.183 0.000 1.169 41 A CA 1.442 53.605 52.037 0.209 0.000 0.635 41 A CB -0.357 18.808 19.000 0.275 0.000 0.810 41 A HN 0.342 nan 8.150 nan 0.000 0.445 42 M N -0.778 118.759 119.600 -0.105 0.000 2.132 42 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 42 M C 2.355 178.630 176.300 -0.043 0.000 1.065 42 M CA 1.368 56.391 55.300 -0.462 0.000 1.122 42 M CB -0.609 31.346 32.600 -1.074 0.000 1.365 42 M HN 0.504 nan 8.290 nan 0.000 0.411 43 G N 0.182 108.844 108.800 -0.229 0.000 2.440 43 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 43 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 43 G C 1.626 176.247 174.900 -0.466 0.000 1.154 43 G CA 1.063 45.662 45.100 -0.835 0.000 0.767 43 G HN 0.532 nan 8.290 nan 0.000 0.552 44 A N 0.435 123.208 122.820 -0.078 0.000 1.902 44 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 44 A C 2.083 179.749 177.584 0.137 0.000 1.181 44 A CA 2.129 54.280 52.037 0.191 0.000 0.623 44 A CB -0.808 18.331 19.000 0.232 0.000 0.818 44 A HN 0.578 nan 8.150 nan 0.000 0.443 45 H N -1.436 117.655 119.070 0.035 0.000 2.321 45 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 45 H C 1.449 176.658 175.328 -0.198 0.000 1.087 45 H CA 2.175 58.178 56.048 -0.077 0.000 1.319 45 H CB -0.375 29.347 29.762 -0.067 0.000 1.379 45 H HN 0.457 nan 8.280 nan 0.000 0.501 46 F N -0.316 119.684 119.950 0.084 0.000 2.699 46 F HA 0.009 4.535 4.527 -0.000 0.000 0.298 46 F C 2.351 178.175 175.800 0.041 0.000 1.154 46 F CA 0.661 58.689 58.000 0.047 0.000 1.457 46 F CB 0.153 39.266 39.000 0.188 0.000 1.106 46 F HN 0.132 nan 8.300 nan 0.000 0.585 47 S N -0.910 114.886 115.700 0.159 0.000 2.496 47 S HA 0.007 4.476 4.470 -0.000 0.000 0.224 47 S C 0.789 175.444 174.600 0.092 0.000 0.996 47 S CA 0.002 58.307 58.200 0.175 0.000 0.927 47 S CB -0.140 63.219 63.200 0.265 0.000 0.774 47 S HN 0.182 nan 8.310 nan 0.000 0.524 48 K N 2.385 122.785 120.400 -0.000 0.000 2.485 48 K HA -0.022 4.298 4.320 -0.000 0.000 0.277 48 K C 0.748 177.348 176.600 0.000 0.000 0.990 48 K CA 0.287 56.559 56.287 -0.026 0.000 0.994 48 K CB 0.375 32.803 32.500 -0.118 0.000 0.906 48 K HN 0.195 nan 8.250 nan 0.000 0.488 49 D N 1.777 122.187 120.400 0.017 0.000 2.182 49 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 49 D C 1.388 177.704 176.300 0.026 0.000 0.986 49 D CA 1.451 55.470 54.000 0.032 0.000 0.847 49 D CB -0.443 40.376 40.800 0.031 0.000 0.942 49 D HN 0.338 nan 8.370 nan 0.000 0.467 50 V N -2.171 117.744 119.914 0.001 0.000 3.461 50 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 50 V C 1.870 177.962 176.094 -0.004 0.000 1.186 50 V CA 0.370 62.671 62.300 0.002 0.000 1.154 50 V CB -0.092 31.726 31.823 -0.008 0.000 0.802 50 V HN 0.146 nan 8.190 nan 0.000 0.474 51 V N -0.171 119.725 119.914 -0.030 0.000 2.743 51 V HA 0.264 4.383 4.120 -0.000 0.000 0.237 51 V C 1.277 177.429 176.094 0.097 0.000 1.113 51 V CA 0.897 63.185 62.300 -0.020 0.000 1.141 51 V CB -0.808 30.873 31.823 -0.237 0.000 0.873 51 V HN 0.712 nan 8.190 nan 0.000 0.486 52 N N 1.516 120.275 118.700 0.098 0.000 2.696 52 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 52 N C -0.302 175.330 175.510 0.205 0.000 1.031 52 N CA 0.277 53.415 53.050 0.146 0.000 0.730 52 N CB -0.445 38.122 38.487 0.133 0.000 0.894 52 N HN 0.257 nan 8.380 nan 0.000 0.544 53 R N 1.045 121.709 120.500 0.272 0.000 2.587 53 R HA 0.265 4.605 4.340 -0.000 0.000 0.283 53 R C -1.726 174.725 176.300 0.251 0.000 1.472 53 R CA -1.510 54.775 56.100 0.307 0.000 1.578 53 R CB 0.911 31.491 30.300 0.467 0.000 1.130 53 R HN 0.308 nan 8.270 nan 0.000 0.602 54 P HA -0.140 nan 4.420 nan 0.000 0.219 54 P C 1.241 178.553 177.300 0.020 0.000 1.146 54 P CA 1.159 64.317 63.100 0.098 0.000 0.808 54 P CB 0.413 32.148 31.700 0.059 0.000 0.779 55 G N -0.562 108.203 108.800 -0.059 0.000 2.404 55 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 55 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 55 G C 1.369 176.071 174.900 -0.330 0.000 1.174 55 G CA 0.279 45.244 45.100 -0.225 0.000 0.780 55 G HN 0.151 nan 8.290 nan 0.000 0.537 56 F N 1.719 121.500 119.950 -0.281 0.000 2.186 56 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 56 F C 3.064 178.643 175.800 -0.368 0.000 1.090 56 F CA 0.926 58.609 58.000 -0.527 0.000 1.307 56 F CB -0.153 38.336 39.000 -0.851 0.000 1.019 56 F HN 0.235 nan 8.300 nan 0.000 0.489 57 A N -0.407 122.479 122.820 0.110 0.000 1.883 57 A HA -0.296 4.023 4.320 -0.000 0.000 0.217 57 A C 2.168 179.750 177.584 -0.004 0.000 1.186 57 A CA 1.982 54.076 52.037 0.094 0.000 0.624 57 A CB -0.999 18.126 19.000 0.207 0.000 0.822 57 A HN 0.465 nan 8.150 nan 0.000 0.444 58 Q N -0.946 118.878 119.800 0.039 0.000 2.084 58 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 58 Q C 2.024 177.969 176.000 -0.091 0.000 0.978 58 Q CA 1.617 57.456 55.803 0.060 0.000 0.844 58 Q CB -0.239 28.492 28.738 -0.012 0.000 0.898 58 Q HN 0.555 nan 8.270 nan 0.000 0.426 59 L N 0.110 121.148 121.223 -0.308 0.000 2.012 59 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 59 L C 1.806 178.406 176.870 -0.449 0.000 1.073 59 L CA 1.829 56.376 54.840 -0.488 0.000 0.748 59 L CB -0.525 41.034 42.059 -0.834 0.000 0.891 59 L HN 0.209 nan 8.230 nan 0.000 0.431 60 F N -1.562 118.276 119.950 -0.187 0.000 2.293 60 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 60 F C 2.129 177.828 175.800 -0.167 0.000 1.089 60 F CA 0.761 58.624 58.000 -0.228 0.000 1.377 60 F CB -0.991 37.913 39.000 -0.159 0.000 1.051 60 F HN 0.005 nan 8.300 nan 0.000 0.511 61 F N 0.612 120.627 119.950 0.108 0.000 2.186 61 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 61 F C 2.132 177.917 175.800 -0.026 0.000 1.090 61 F CA 0.732 58.768 58.000 0.060 0.000 1.307 61 F CB -0.270 38.761 39.000 0.052 0.000 1.019 61 F HN -0.106 nan 8.300 nan 0.000 0.489 62 D N 0.398 120.855 120.400 0.095 0.000 2.117 62 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 62 D C 2.280 178.511 176.300 -0.115 0.000 0.987 62 D CA 1.356 55.339 54.000 -0.028 0.000 0.829 62 D CB -0.558 40.187 40.800 -0.091 0.000 0.961 62 D HN 0.230 nan 8.370 nan 0.000 0.460 63 A N 0.952 123.632 122.820 -0.234 0.000 1.933 63 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 63 A C 2.302 179.698 177.584 -0.312 0.000 1.175 63 A CA 2.121 53.870 52.037 -0.480 0.000 0.628 63 A CB -0.663 17.666 19.000 -1.119 0.000 0.814 63 A HN 0.233 nan 8.150 nan 0.000 0.444 64 A N -0.554 122.224 122.820 -0.070 0.000 1.877 64 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 64 A C 2.444 180.064 177.584 0.061 0.000 1.186 64 A CA 2.093 54.213 52.037 0.138 0.000 0.620 64 A CB -0.883 18.268 19.000 0.251 0.000 0.822 64 A HN 0.446 nan 8.150 nan 0.000 0.443 65 S N -0.738 114.978 115.700 0.027 0.000 2.383 65 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 65 S C 1.947 176.507 174.600 -0.066 0.000 1.026 65 S CA 1.500 59.698 58.200 -0.002 0.000 0.981 65 S CB -0.210 62.989 63.200 -0.002 0.000 0.818 65 S HN 0.692 nan 8.310 nan 0.000 0.472 66 E N 1.495 121.613 120.200 -0.137 0.000 2.072 66 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 66 E C 1.926 178.240 176.600 -0.476 0.000 0.985 66 E CA 1.074 57.313 56.400 -0.269 0.000 0.801 66 E CB -0.086 29.441 29.700 -0.287 0.000 0.750 66 E HN 0.248 nan 8.360 nan 0.000 0.452 67 E N 0.179 120.197 120.200 -0.304 0.000 2.106 67 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 67 E C 2.110 178.686 176.600 -0.041 0.000 0.984 67 E CA 0.861 57.142 56.400 -0.199 0.000 0.806 67 E CB -0.296 29.453 29.700 0.081 0.000 0.750 67 E HN 0.287 nan 8.360 nan 0.000 0.458 68 R N 0.995 121.491 120.500 -0.007 0.000 2.081 68 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 68 R C 1.897 178.233 176.300 0.059 0.000 1.131 68 R CA 1.210 57.338 56.100 0.046 0.000 0.960 68 R CB 0.125 30.451 30.300 0.044 0.000 0.856 68 R HN -0.018 nan 8.270 nan 0.000 0.436 69 E N 0.066 120.273 120.200 0.013 0.000 2.110 69 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 69 E C 1.885 178.601 176.600 0.193 0.000 0.988 69 E CA 1.363 57.805 56.400 0.069 0.000 0.804 69 E CB -0.355 29.361 29.700 0.027 0.000 0.745 69 E HN 0.675 nan 8.360 nan 0.000 0.458 70 H N 0.332 119.463 119.070 0.100 0.000 2.353 70 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 70 H C 2.111 177.612 175.328 0.289 0.000 1.090 70 H CA 0.813 56.975 56.048 0.189 0.000 1.327 70 H CB 0.118 29.995 29.762 0.192 0.000 1.383 70 H HN 0.182 nan 8.280 nan 0.000 0.508 71 A N 1.150 124.162 122.820 0.320 0.000 1.902 71 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 71 A C 2.381 180.091 177.584 0.211 0.000 1.181 71 A CA 1.635 53.809 52.037 0.228 0.000 0.623 71 A CB -0.630 18.464 19.000 0.156 0.000 0.818 71 A HN 0.295 nan 8.150 nan 0.000 0.443 72 M N -0.773 118.944 119.600 0.193 0.000 2.159 72 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 72 M C 2.095 178.527 176.300 0.220 0.000 1.063 72 M CA 1.719 57.121 55.300 0.171 0.000 1.110 72 M CB -0.322 32.359 32.600 0.135 0.000 1.374 72 M HN 0.327 nan 8.290 nan 0.000 0.411 73 K N 0.427 121.009 120.400 0.303 0.000 2.097 73 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 73 K C 1.855 178.716 176.600 0.435 0.000 1.049 73 K CA 1.118 57.645 56.287 0.399 0.000 0.933 73 K CB -0.236 32.576 32.500 0.520 0.000 0.717 73 K HN 0.332 nan 8.250 nan 0.000 0.442 74 L N 0.664 122.108 121.223 0.369 0.000 2.056 74 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 74 L C 2.314 179.315 176.870 0.218 0.000 1.078 74 L CA 1.015 55.992 54.840 0.228 0.000 0.749 74 L CB -0.377 41.724 42.059 0.069 0.000 0.901 74 L HN 0.154 nan 8.230 nan 0.000 0.433 75 I N -0.461 120.219 120.570 0.184 0.000 2.226 75 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 75 I C 2.592 178.795 176.117 0.144 0.000 1.100 75 I CA 1.088 62.473 61.300 0.141 0.000 1.374 75 I CB -0.293 37.776 38.000 0.115 0.000 1.057 75 I HN 0.264 nan 8.210 nan 0.000 0.413 76 E N 0.103 120.400 120.200 0.162 0.000 2.110 76 E HA -0.264 4.085 4.350 -0.000 0.000 0.193 76 E C 1.996 178.654 176.600 0.098 0.000 0.988 76 E CA 1.389 57.863 56.400 0.123 0.000 0.804 76 E CB -0.395 29.385 29.700 0.134 0.000 0.745 76 E HN 0.566 nan 8.360 nan 0.000 0.458 77 Y N 1.406 121.750 120.300 0.072 0.000 2.145 77 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 77 Y C 2.287 178.212 175.900 0.043 0.000 1.145 77 Y CA 1.373 59.486 58.100 0.023 0.000 1.148 77 Y CB -0.250 38.227 38.460 0.029 0.000 0.981 77 Y HN -0.070 nan 8.280 nan 0.000 0.507 78 L N -0.498 120.854 121.223 0.215 0.000 2.042 78 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 78 L C 2.396 179.283 176.870 0.027 0.000 1.076 78 L CA 1.357 56.275 54.840 0.129 0.000 0.749 78 L CB -0.733 41.397 42.059 0.119 0.000 0.893 78 L HN 0.316 nan 8.230 nan 0.000 0.432 79 L N -0.876 120.366 121.223 0.032 0.000 2.046 79 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 79 L C 2.680 179.564 176.870 0.023 0.000 1.077 79 L CA 1.332 56.190 54.840 0.030 0.000 0.747 79 L CB -0.399 41.684 42.059 0.040 0.000 0.896 79 L HN 0.360 nan 8.230 nan 0.000 0.432 80 M N -0.664 118.907 119.600 -0.049 0.000 2.213 80 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 80 M C 1.937 178.244 176.300 0.012 0.000 1.062 80 M CA 1.574 56.834 55.300 -0.067 0.000 1.105 80 M CB -0.038 32.429 32.600 -0.221 0.000 1.385 80 M HN 0.090 nan 8.290 nan 0.000 0.417 81 R N 0.391 120.842 120.500 -0.081 0.000 2.313 81 R HA 0.140 4.480 4.340 -0.000 0.000 0.199 81 R C 1.215 177.458 176.300 -0.096 0.000 0.958 81 R CA 0.898 56.980 56.100 -0.030 0.000 1.047 81 R CB -0.475 29.785 30.300 -0.065 0.000 0.955 81 R HN 0.732 nan 8.270 nan 0.000 0.481 82 G N 0.842 109.630 108.800 -0.019 0.000 2.159 82 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 82 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 82 G C 0.053 174.853 174.900 -0.166 0.000 0.986 82 G CA -0.143 44.838 45.100 -0.199 0.000 0.651 82 G HN 0.231 nan 8.290 nan 0.000 0.523 83 E N -0.439 119.710 120.200 -0.086 0.000 2.561 83 E HA 0.652 5.002 4.350 -0.000 0.000 0.254 83 E C 1.663 178.252 176.600 -0.019 0.000 1.213 83 E CA -0.525 55.838 56.400 -0.062 0.000 0.995 83 E CB 0.183 29.863 29.700 -0.033 0.000 1.233 83 E HN 0.626 nan 8.360 nan 0.000 0.556 84 L N 0.165 121.380 121.223 -0.014 0.000 3.717 84 L HA -0.243 4.097 4.340 -0.000 0.000 0.411 84 L C 1.156 178.028 176.870 0.003 0.000 1.233 84 L CA 0.694 55.535 54.840 0.002 0.000 0.917 84 L CB -2.241 39.831 42.059 0.021 0.000 1.902 84 L HN 0.640 nan 8.230 nan 0.000 0.894 85 T N -3.675 110.874 114.554 -0.009 0.000 3.088 85 T HA 0.088 4.438 4.350 -0.000 0.000 0.259 85 T C 0.799 175.497 174.700 -0.004 0.000 1.122 85 T CA 0.760 62.858 62.100 -0.003 0.000 1.095 85 T CB 0.093 68.954 68.868 -0.011 0.000 0.930 85 T HN 0.709 nan 8.240 nan 0.000 0.508 86 N N -0.623 118.072 118.700 -0.008 0.000 3.106 86 N HA 0.162 4.902 4.740 -0.000 0.000 0.253 86 N C -1.726 173.781 175.510 -0.005 0.000 1.506 86 N CA -0.416 52.630 53.050 -0.006 0.000 0.876 86 N CB 0.642 39.121 38.487 -0.012 0.000 1.452 86 N HN -0.071 nan 8.380 nan 0.000 0.542 87 D N -0.636 119.762 120.400 -0.003 0.000 2.800 87 D HA -0.098 4.542 4.640 -0.000 0.000 0.232 87 D C 0.862 177.166 176.300 0.007 0.000 1.137 87 D CA 0.515 54.515 54.000 -0.001 0.000 0.718 87 D CB -1.395 39.401 40.800 -0.006 0.000 1.084 87 D HN 0.368 nan 8.370 nan 0.000 0.432 88 V N -0.462 119.458 119.914 0.010 0.000 2.575 88 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 88 V C 2.324 178.429 176.094 0.019 0.000 1.045 88 V CA 1.576 63.886 62.300 0.017 0.000 1.065 88 V CB -0.045 31.789 31.823 0.019 0.000 0.717 88 V HN 0.227 nan 8.190 nan 0.000 0.467 89 S N 1.422 117.131 115.700 0.015 0.000 2.383 89 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 89 S C 2.032 176.642 174.600 0.016 0.000 1.030 89 S CA 1.775 59.984 58.200 0.016 0.000 1.002 89 S CB -0.331 62.876 63.200 0.013 0.000 0.829 89 S HN 0.783 nan 8.310 nan 0.000 0.467 90 S N 1.010 116.718 115.700 0.014 0.000 2.603 90 S HA 0.234 4.704 4.470 -0.000 0.000 0.220 90 S C 1.494 176.104 174.600 0.016 0.000 0.967 90 S CA -0.014 58.193 58.200 0.013 0.000 0.920 90 S CB -0.414 62.791 63.200 0.008 0.000 0.773 90 S HN 0.364 nan 8.310 nan 0.000 0.529 91 L N -0.011 121.224 121.223 0.021 0.000 2.083 91 L HA 0.183 4.523 4.340 -0.000 0.000 0.209 91 L C 0.463 177.350 176.870 0.029 0.000 1.083 91 L CA 1.124 55.979 54.840 0.026 0.000 0.752 91 L CB -0.093 41.986 42.059 0.032 0.000 0.899 91 L HN 0.371 nan 8.230 nan 0.000 0.433 92 L N -1.506 119.735 121.223 0.030 0.000 2.393 92 L HA 0.469 4.808 4.340 -0.000 0.000 0.260 92 L C -0.980 175.907 176.870 0.029 0.000 1.002 92 L CA -0.719 54.140 54.840 0.033 0.000 0.818 92 L CB 2.005 44.088 42.059 0.040 0.000 1.369 92 L HN -0.202 nan 8.230 nan 0.000 0.412 93 Q N 1.175 120.992 119.800 0.029 0.000 2.271 93 Q HA 0.476 4.816 4.340 -0.000 0.000 0.268 93 Q C -1.774 174.244 176.000 0.030 0.000 1.021 93 Q CA -0.395 55.424 55.803 0.026 0.000 0.802 93 Q CB 2.416 31.167 28.738 0.021 0.000 1.282 93 Q HN 0.355 nan 8.270 nan 0.000 0.431 94 V N 5.251 125.183 119.914 0.031 0.000 2.432 94 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 94 V C -0.104 176.009 176.094 0.031 0.000 1.043 94 V CA -0.208 62.112 62.300 0.035 0.000 0.925 94 V CB 1.141 32.987 31.823 0.038 0.000 0.985 94 V HN 0.710 nan 8.190 nan 0.000 0.466 95 R N 4.031 124.550 120.500 0.032 0.000 2.808 95 R HA 0.553 4.893 4.340 -0.000 0.000 0.272 95 R C -2.828 173.490 176.300 0.031 0.000 0.995 95 R CA -1.876 54.240 56.100 0.027 0.000 0.917 95 R CB 1.651 31.964 30.300 0.021 0.000 1.217 95 R HN 0.423 nan 8.270 nan 0.000 0.471 96 P HA 0.060 nan 4.420 nan 0.000 0.266 96 P C -2.269 175.049 177.300 0.030 0.000 1.195 96 P CA -0.742 62.377 63.100 0.032 0.000 0.768 96 P CB 0.052 31.765 31.700 0.022 0.000 0.838 97 P HA 0.054 nan 4.420 nan 0.000 0.274 97 P C 0.444 177.759 177.300 0.025 0.000 1.237 97 P CA -0.083 63.043 63.100 0.044 0.000 0.793 97 P CB 0.646 32.390 31.700 0.073 0.000 0.977 98 T N -0.159 114.408 114.554 0.022 0.000 2.821 98 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 98 T C 1.093 175.761 174.700 -0.054 0.000 1.046 98 T CA 1.221 63.315 62.100 -0.010 0.000 1.139 98 T CB -0.143 68.723 68.868 -0.003 0.000 0.871 98 T HN 0.403 nan 8.240 nan 0.000 0.454 99 R N 0.703 121.183 120.500 -0.032 0.000 2.637 99 R HA 0.413 4.753 4.340 -0.000 0.000 0.291 99 R C 0.319 176.465 176.300 -0.256 0.000 0.963 99 R CA -0.112 55.863 56.100 -0.207 0.000 0.901 99 R CB 1.177 31.343 30.300 -0.224 0.000 1.160 99 R HN 0.154 nan 8.270 nan 0.000 0.457 100 S N 0.057 115.462 115.700 -0.492 0.000 2.787 100 S HA 0.182 4.652 4.470 -0.000 0.000 0.255 100 S C -0.138 174.133 174.600 -0.548 0.000 1.051 100 S CA -0.367 57.639 58.200 -0.324 0.000 1.124 100 S CB 0.756 63.891 63.200 -0.109 0.000 1.104 100 S HN 0.343 nan 8.310 nan 0.000 0.623 101 S N 0.275 115.294 115.700 -1.134 0.000 2.546 101 S HA 0.738 5.208 4.470 -0.000 0.000 0.274 101 S C -2.195 171.559 174.600 -1.410 0.000 1.121 101 S CA -0.552 57.060 58.200 -0.980 0.000 0.887 101 S CB 1.129 64.067 63.200 -0.438 0.000 1.094 101 S HN 0.476 nan 8.310 nan 0.000 0.474 102 W N 2.778 123.600 121.300 -0.797 0.000 3.032 102 W HA 0.374 5.034 4.660 -0.000 0.000 0.335 102 W C 0.652 177.012 176.519 -0.266 0.000 1.154 102 W CA -0.804 56.286 57.345 -0.425 0.000 1.204 102 W CB 2.024 31.292 29.460 -0.320 0.000 1.416 102 W HN 0.743 nan 8.180 nan 0.000 0.521 103 K N 1.019 121.446 120.400 0.047 0.000 2.097 103 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 103 K C 1.085 177.767 176.600 0.136 0.000 1.049 103 K CA 1.269 57.594 56.287 0.063 0.000 0.933 103 K CB 0.243 32.764 32.500 0.035 0.000 0.717 103 K HN 0.518 nan 8.250 nan 0.000 0.442 104 G N -1.913 107.002 108.800 0.191 0.000 2.554 104 G HA2 0.316 4.275 3.960 -0.000 0.000 0.306 104 G HA3 0.316 4.275 3.960 -0.000 0.000 0.306 104 G C 0.424 175.433 174.900 0.181 0.000 1.320 104 G CA -0.303 44.917 45.100 0.201 0.000 0.800 104 G HN 0.021 nan 8.290 nan 0.000 0.481 105 G N -0.716 108.001 108.800 -0.139 0.000 2.442 105 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 105 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 105 G C 1.694 176.480 174.900 -0.190 0.000 1.141 105 G CA 2.000 46.684 45.100 -0.693 0.000 0.763 105 G HN 0.725 nan 8.290 nan 0.000 0.554 106 V N 0.674 120.547 119.914 -0.068 0.000 2.295 106 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 106 V C 2.701 178.840 176.094 0.075 0.000 1.049 106 V CA 2.204 64.507 62.300 0.004 0.000 1.024 106 V CB -0.487 31.334 31.823 -0.003 0.000 0.648 106 V HN 0.457 nan 8.190 nan 0.000 0.447 107 E N 0.010 120.278 120.200 0.114 0.000 2.118 107 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 107 E C 2.317 179.070 176.600 0.255 0.000 0.992 107 E CA 1.382 57.896 56.400 0.190 0.000 0.804 107 E CB -0.271 29.566 29.700 0.228 0.000 0.741 107 E HN 0.613 nan 8.360 nan 0.000 0.458 108 A N 1.086 124.004 122.820 0.163 0.000 1.898 108 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 108 A C 2.195 179.789 177.584 0.017 0.000 1.181 108 A CA 0.867 52.808 52.037 -0.160 0.000 0.620 108 A CB -0.544 18.318 19.000 -0.229 0.000 0.819 108 A HN 0.118 nan 8.150 nan 0.000 0.442 109 L N -0.647 120.691 121.223 0.193 0.000 2.046 109 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 109 L C 2.576 179.552 176.870 0.176 0.000 1.077 109 L CA 1.574 56.567 54.840 0.255 0.000 0.747 109 L CB -0.536 41.663 42.059 0.233 0.000 0.896 109 L HN 0.470 nan 8.230 nan 0.000 0.432 110 E N -1.128 119.163 120.200 0.152 0.000 2.106 110 E HA -0.248 4.101 4.350 -0.000 0.000 0.192 110 E C 1.986 178.697 176.600 0.185 0.000 0.984 110 E CA 0.986 57.470 56.400 0.141 0.000 0.806 110 E CB -0.154 29.615 29.700 0.114 0.000 0.750 110 E HN 0.593 nan 8.360 nan 0.000 0.458 111 H N 0.141 119.259 119.070 0.078 0.000 2.357 111 H HA -0.041 4.514 4.556 -0.000 0.000 0.301 111 H C 2.125 177.464 175.328 0.019 0.000 1.082 111 H CA 0.961 57.052 56.048 0.072 0.000 1.342 111 H CB 0.177 30.038 29.762 0.166 0.000 1.389 111 H HN 0.166 nan 8.280 nan 0.000 0.511 112 A N 1.205 124.025 122.820 0.001 0.000 1.908 112 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 112 A C 2.364 180.008 177.584 0.100 0.000 1.181 112 A CA 1.462 53.504 52.037 0.007 0.000 0.627 112 A CB -0.796 18.365 19.000 0.269 0.000 0.818 112 A HN 0.476 nan 8.150 nan 0.000 0.445 113 L N -0.058 121.241 121.223 0.127 0.000 2.042 113 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 113 L C 2.587 179.512 176.870 0.091 0.000 1.076 113 L CA 2.677 57.584 54.840 0.111 0.000 0.749 113 L CB -0.827 41.295 42.059 0.106 0.000 0.893 113 L HN 0.362 nan 8.230 nan 0.000 0.432 114 S N -1.171 114.592 115.700 0.106 0.000 2.383 114 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 114 S C 2.008 176.655 174.600 0.078 0.000 1.026 114 S CA 1.544 59.804 58.200 0.099 0.000 0.981 114 S CB -0.231 63.048 63.200 0.132 0.000 0.818 114 S HN 0.528 nan 8.310 nan 0.000 0.472 115 M N 0.815 120.449 119.600 0.057 0.000 2.117 115 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 115 M C 2.284 178.591 176.300 0.013 0.000 1.065 115 M CA 1.347 56.641 55.300 -0.011 0.000 1.114 115 M CB -0.373 32.115 32.600 -0.187 0.000 1.361 115 M HN 0.217 nan 8.290 nan 0.000 0.408 116 E N -0.079 120.148 120.200 0.045 0.000 2.077 116 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 116 E C 2.155 178.765 176.600 0.016 0.000 0.989 116 E CA 1.338 57.772 56.400 0.056 0.000 0.800 116 E CB -0.574 29.175 29.700 0.082 0.000 0.746 116 E HN 0.391 nan 8.360 nan 0.000 0.452 117 S N 0.898 116.612 115.700 0.023 0.000 2.370 117 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 117 S C 1.458 176.061 174.600 0.006 0.000 1.033 117 S CA 1.470 59.677 58.200 0.012 0.000 1.011 117 S CB -0.080 63.142 63.200 0.036 0.000 0.852 117 S HN 0.099 nan 8.310 nan 0.000 0.457 118 D N 0.610 121.020 120.400 0.017 0.000 2.117 118 D HA -0.042 4.597 4.640 -0.000 0.000 0.198 118 D C 2.076 178.380 176.300 0.006 0.000 0.982 118 D CA 0.994 55.002 54.000 0.014 0.000 0.828 118 D CB -0.543 40.269 40.800 0.020 0.000 0.967 118 D HN 0.305 nan 8.370 nan 0.000 0.464 119 V N 0.948 120.868 119.914 0.009 0.000 2.427 119 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 119 V C 2.449 178.532 176.094 -0.018 0.000 1.051 119 V CA 1.795 64.104 62.300 0.014 0.000 1.048 119 V CB -0.695 31.159 31.823 0.050 0.000 0.666 119 V HN 0.225 nan 8.190 nan 0.000 0.456 120 T N -0.442 114.078 114.554 -0.057 0.000 2.708 120 T HA -0.257 4.092 4.350 -0.000 0.000 0.266 120 T C 1.957 176.617 174.700 -0.068 0.000 1.037 120 T CA 1.893 63.918 62.100 -0.125 0.000 1.146 120 T CB -0.198 68.531 68.868 -0.232 0.000 0.865 120 T HN 0.451 nan 8.240 nan 0.000 0.435 121 K N 0.708 121.090 120.400 -0.031 0.000 2.057 121 K HA -0.084 4.235 4.320 -0.000 0.000 0.207 121 K C 2.675 179.269 176.600 -0.010 0.000 1.049 121 K CA 1.437 57.719 56.287 -0.007 0.000 0.931 121 K CB -0.285 32.218 32.500 0.005 0.000 0.714 121 K HN 0.218 nan 8.250 nan 0.000 0.440 122 S N 0.525 116.217 115.700 -0.013 0.000 2.368 122 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 122 S C 1.901 176.482 174.600 -0.031 0.000 1.029 122 S CA 1.115 59.306 58.200 -0.015 0.000 0.988 122 S CB -0.237 62.959 63.200 -0.008 0.000 0.838 122 S HN 0.353 nan 8.310 nan 0.000 0.462 123 I N 1.006 121.551 120.570 -0.041 0.000 2.226 123 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 123 I C 2.785 178.870 176.117 -0.052 0.000 1.100 123 I CA 1.173 62.434 61.300 -0.066 0.000 1.374 123 I CB -0.283 37.680 38.000 -0.062 0.000 1.057 123 I HN 0.244 nan 8.210 nan 0.000 0.413 124 R N 0.532 121.016 120.500 -0.027 0.000 2.120 124 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 124 R C 2.001 178.294 176.300 -0.012 0.000 1.123 124 R CA 1.237 57.334 56.100 -0.006 0.000 0.975 124 R CB -0.353 29.959 30.300 0.020 0.000 0.866 124 R HN 0.406 nan 8.270 nan 0.000 0.446 125 N N 0.071 118.762 118.700 -0.016 0.000 2.270 125 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 125 N C 1.758 177.253 175.510 -0.025 0.000 1.016 125 N CA 0.876 53.917 53.050 -0.015 0.000 0.870 125 N CB 0.010 38.491 38.487 -0.011 0.000 0.979 125 N HN 0.025 nan 8.380 nan 0.000 0.431 126 V N 1.609 121.498 119.914 -0.042 0.000 2.358 126 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 126 V C 2.287 178.349 176.094 -0.054 0.000 1.047 126 V CA 1.021 63.288 62.300 -0.055 0.000 1.035 126 V CB -0.330 31.436 31.823 -0.094 0.000 0.658 126 V HN 0.190 nan 8.190 nan 0.000 0.452 127 I N -0.247 120.290 120.570 -0.055 0.000 2.163 127 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 127 I C 2.594 178.692 176.117 -0.031 0.000 1.085 127 I CA 1.750 63.023 61.300 -0.045 0.000 1.347 127 I CB -0.397 37.584 38.000 -0.031 0.000 1.044 127 I HN 0.285 nan 8.210 nan 0.000 0.408 128 K N 0.759 121.146 120.400 -0.022 0.000 2.032 128 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 128 K C 2.267 178.855 176.600 -0.020 0.000 1.048 128 K CA 1.625 57.902 56.287 -0.017 0.000 0.927 128 K CB -0.346 32.148 32.500 -0.010 0.000 0.712 128 K HN 0.326 nan 8.250 nan 0.000 0.441 129 A N 1.056 123.865 122.820 -0.017 0.000 1.902 129 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 129 A C 2.394 179.973 177.584 -0.008 0.000 1.181 129 A CA 1.564 53.595 52.037 -0.010 0.000 0.623 129 A CB -0.904 18.093 19.000 -0.006 0.000 0.818 129 A HN 0.435 nan 8.150 nan 0.000 0.443 130 c N -1.224 117.366 118.600 -0.016 0.000 2.467 130 c HA 0.043 4.613 4.570 -0.000 0.000 0.279 130 c C 2.570 176.629 174.090 -0.052 0.000 1.347 130 c CA 1.043 57.367 56.329 -0.009 0.000 1.748 130 c CB -0.913 41.589 42.510 -0.013 0.000 1.977 130 c HN 0.803 nan 8.230 nan 0.000 0.501 131 E N 0.724 120.883 120.200 -0.067 0.000 2.140 131 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 131 E C 0.847 177.382 176.600 -0.110 0.000 0.973 131 E CA 0.844 57.178 56.400 -0.111 0.000 0.829 131 E CB 0.026 29.685 29.700 -0.067 0.000 0.781 131 E HN 0.496 nan 8.360 nan 0.000 0.466 132 D N 1.280 121.642 120.400 -0.063 0.000 2.328 132 D HA -0.037 4.603 4.640 -0.000 0.000 0.221 132 D C -0.254 176.020 176.300 -0.043 0.000 1.072 132 D CA 0.163 54.133 54.000 -0.050 0.000 0.850 132 D CB -0.080 40.703 40.800 -0.028 0.000 0.922 132 D HN 0.160 nan 8.370 nan 0.000 0.516 133 D N 1.160 121.533 120.400 -0.044 0.000 2.434 133 D HA -0.063 4.577 4.640 -0.000 0.000 0.252 133 D C 1.427 177.701 176.300 -0.043 0.000 1.185 133 D CA 0.146 54.133 54.000 -0.023 0.000 0.886 133 D CB 1.043 41.841 40.800 -0.004 0.000 1.148 133 D HN -0.021 nan 8.370 nan 0.000 0.483 134 S N 3.131 118.819 115.700 -0.019 0.000 2.440 134 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 134 S C 1.282 175.870 174.600 -0.020 0.000 1.010 134 S CA 0.967 59.156 58.200 -0.019 0.000 0.972 134 S CB -0.116 63.084 63.200 -0.001 0.000 0.774 134 S HN 0.653 nan 8.310 nan 0.000 0.501 135 E N -0.575 119.616 120.200 -0.015 0.000 2.340 135 E HA 0.316 4.666 4.350 -0.000 0.000 0.194 135 E C -0.548 176.012 176.600 -0.067 0.000 0.996 135 E CA 0.140 56.536 56.400 -0.007 0.000 0.869 135 E CB 0.269 30.014 29.700 0.076 0.000 0.835 135 E HN 0.590 nan 8.360 nan 0.000 0.493 136 F N 1.198 120.916 119.950 -0.387 0.000 2.881 136 F HA 0.226 4.753 4.527 -0.000 0.000 0.348 136 F C -1.519 174.068 175.800 -0.355 0.000 1.240 136 F CA -1.121 56.605 58.000 -0.457 0.000 1.130 136 F CB 1.179 39.608 39.000 -0.953 0.000 1.417 136 F HN -0.290 nan 8.300 nan 0.000 0.585 137 N N 4.552 122.816 118.700 -0.725 0.000 2.406 137 N HA 0.077 4.817 4.740 -0.000 0.000 0.251 137 N C -0.870 174.023 175.510 -1.028 0.000 1.069 137 N CA 0.093 52.692 53.050 -0.751 0.000 0.947 137 N CB 0.735 38.686 38.487 -0.893 0.000 1.111 137 N HN 0.613 nan 8.380 nan 0.000 0.497 138 D N 4.281 124.398 120.400 -0.472 0.000 2.551 138 D HA 0.006 4.646 4.640 -0.000 0.000 0.223 138 D C 0.763 176.985 176.300 -0.131 0.000 1.144 138 D CA -0.188 53.697 54.000 -0.192 0.000 1.025 138 D CB -0.040 40.871 40.800 0.185 0.000 1.085 138 D HN 0.538 nan 8.370 nan 0.000 0.506 139 Y N 0.755 121.024 120.300 -0.052 0.000 2.114 139 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 139 Y C 2.591 178.544 175.900 0.089 0.000 1.165 139 Y CA 1.336 59.440 58.100 0.006 0.000 1.148 139 Y CB -0.329 38.128 38.460 -0.005 0.000 0.972 139 Y HN 0.564 nan 8.280 nan 0.000 0.504 140 H N -0.043 119.178 119.070 0.251 0.000 2.357 140 H HA -0.164 4.392 4.556 -0.000 0.000 0.301 140 H C 2.181 177.645 175.328 0.228 0.000 1.082 140 H CA 1.732 57.925 56.048 0.243 0.000 1.342 140 H CB -0.221 29.701 29.762 0.267 0.000 1.389 140 H HN 0.362 nan 8.280 nan 0.000 0.511 141 L N 0.887 122.221 121.223 0.184 0.000 2.056 141 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 141 L C 2.538 179.351 176.870 -0.095 0.000 1.078 141 L CA 1.079 55.862 54.840 -0.095 0.000 0.749 141 L CB -0.913 41.085 42.059 -0.101 0.000 0.901 141 L HN 0.063 nan 8.230 nan 0.000 0.433 142 V N 0.132 120.032 119.914 -0.024 0.000 2.332 142 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 142 V C 2.364 178.450 176.094 -0.012 0.000 1.055 142 V CA 2.115 64.400 62.300 -0.025 0.000 1.038 142 V CB -0.780 31.042 31.823 -0.001 0.000 0.651 142 V HN 0.612 nan 8.190 nan 0.000 0.450 143 D N -1.385 119.021 120.400 0.009 0.000 2.117 143 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 143 D C 2.045 178.355 176.300 0.016 0.000 0.987 143 D CA 1.367 55.376 54.000 0.014 0.000 0.829 143 D CB -0.204 40.609 40.800 0.022 0.000 0.961 143 D HN 0.502 nan 8.370 nan 0.000 0.460 144 Y N 0.826 121.013 120.300 -0.187 0.000 2.145 144 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 144 Y C 1.889 177.774 175.900 -0.025 0.000 1.145 144 Y CA 1.431 59.453 58.100 -0.131 0.000 1.148 144 Y CB -0.438 37.883 38.460 -0.232 0.000 0.981 144 Y HN 0.045 nan 8.280 nan 0.000 0.507 145 L N -1.081 120.046 121.223 -0.160 0.000 2.093 145 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 145 L C 2.258 179.087 176.870 -0.069 0.000 1.085 145 L CA 1.748 56.465 54.840 -0.205 0.000 0.755 145 L CB -0.826 41.101 42.059 -0.220 0.000 0.904 145 L HN 0.200 nan 8.230 nan 0.000 0.435 146 T N -0.664 113.867 114.554 -0.039 0.000 2.770 146 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 146 T C 1.781 176.489 174.700 0.014 0.000 1.039 146 T CA 1.319 63.424 62.100 0.008 0.000 1.142 146 T CB -0.392 68.488 68.868 0.020 0.000 0.868 146 T HN 0.509 nan 8.240 nan 0.000 0.435 147 G N 0.443 109.242 108.800 -0.003 0.000 2.464 147 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 147 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 147 G C 0.977 175.855 174.900 -0.037 0.000 1.138 147 G CA 0.641 45.742 45.100 0.001 0.000 0.793 147 G HN 0.424 nan 8.290 nan 0.000 0.539 148 D N -0.775 119.560 120.400 -0.108 0.000 2.735 148 D HA 0.154 4.794 4.640 -0.000 0.000 0.267 148 D C 1.889 178.016 176.300 -0.288 0.000 1.081 148 D CA -0.033 53.840 54.000 -0.212 0.000 0.980 148 D CB 0.021 40.596 40.800 -0.376 0.000 1.129 148 D HN 0.143 nan 8.370 nan 0.000 0.459 149 F N 0.937 120.664 119.950 -0.371 0.000 2.084 149 F HA -0.001 4.526 4.527 -0.000 0.000 0.296 149 F C 2.130 177.791 175.800 -0.233 0.000 1.111 149 F CA 0.872 58.672 58.000 -0.335 0.000 1.224 149 F CB -0.481 38.309 39.000 -0.349 0.000 0.991 149 F HN -0.062 nan 8.300 nan 0.000 0.471 150 L N -0.361 120.868 121.223 0.010 0.000 2.131 150 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 150 L C 2.433 179.329 176.870 0.043 0.000 1.092 150 L CA 1.379 56.211 54.840 -0.013 0.000 0.759 150 L CB -0.601 41.530 42.059 0.120 0.000 0.903 150 L HN 0.131 nan 8.230 nan 0.000 0.435 151 E N 0.920 121.145 120.200 0.042 0.000 2.058 151 E HA -0.294 4.055 4.350 -0.000 0.000 0.194 151 E C 1.956 178.559 176.600 0.005 0.000 0.997 151 E CA 1.713 58.146 56.400 0.055 0.000 0.801 151 E CB -0.012 29.686 29.700 -0.003 0.000 0.746 151 E HN 0.267 nan 8.360 nan 0.000 0.450 152 E N -0.380 119.762 120.200 -0.096 0.000 2.110 152 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 152 E C 2.030 178.583 176.600 -0.078 0.000 0.988 152 E CA 1.223 57.558 56.400 -0.109 0.000 0.804 152 E CB -0.110 29.452 29.700 -0.229 0.000 0.745 152 E HN 0.242 nan 8.360 nan 0.000 0.458 153 Q N -0.713 119.006 119.800 -0.134 0.000 2.050 153 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 153 Q C 2.191 178.084 176.000 -0.178 0.000 0.980 153 Q CA 1.564 57.257 55.803 -0.184 0.000 0.840 153 Q CB -0.644 27.891 28.738 -0.337 0.000 0.898 153 Q HN 0.528 nan 8.270 nan 0.000 0.424 154 Y N 0.961 121.261 120.300 0.000 0.000 2.242 154 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 154 Y C 2.434 178.337 175.900 0.004 0.000 1.137 154 Y CA 1.045 59.148 58.100 0.005 0.000 1.181 154 Y CB 0.035 38.495 38.460 -0.001 0.000 0.989 154 Y HN 0.085 nan 8.280 nan 0.000 0.527 155 K N -0.354 120.124 120.400 0.130 0.000 2.057 155 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 155 K C 2.431 179.059 176.600 0.046 0.000 1.050 155 K CA 1.141 57.470 56.287 0.070 0.000 0.935 155 K CB -0.616 31.905 32.500 0.034 0.000 0.715 155 K HN 0.399 nan 8.250 nan 0.000 0.439 156 G N 1.234 110.052 108.800 0.030 0.000 2.418 156 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 156 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 156 G C 1.342 176.269 174.900 0.045 0.000 1.158 156 G CA 0.528 45.644 45.100 0.026 0.000 0.771 156 G HN 0.306 nan 8.290 nan 0.000 0.545 157 Q N -0.449 119.381 119.800 0.050 0.000 2.050 157 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 157 Q C 2.668 178.713 176.000 0.076 0.000 0.980 157 Q CA 1.379 57.222 55.803 0.066 0.000 0.840 157 Q CB -0.143 28.637 28.738 0.070 0.000 0.898 157 Q HN 0.321 nan 8.270 nan 0.000 0.424 158 R N 1.282 121.830 120.500 0.080 0.000 2.096 158 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 158 R C 1.485 177.816 176.300 0.052 0.000 1.127 158 R CA 2.097 58.237 56.100 0.068 0.000 0.968 158 R CB -0.598 29.740 30.300 0.064 0.000 0.861 158 R HN 0.279 nan 8.270 nan 0.000 0.440 159 D N -0.576 119.849 120.400 0.041 0.000 2.097 159 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 159 D C 1.873 178.200 176.300 0.044 0.000 0.989 159 D CA 1.544 55.559 54.000 0.026 0.000 0.827 159 D CB -0.034 40.767 40.800 0.001 0.000 0.966 159 D HN 0.302 nan 8.370 nan 0.000 0.456 160 L N 0.039 121.297 121.223 0.058 0.000 2.046 160 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 160 L C 2.601 179.526 176.870 0.092 0.000 1.077 160 L CA 1.100 55.992 54.840 0.087 0.000 0.747 160 L CB -0.521 41.604 42.059 0.110 0.000 0.896 160 L HN 0.099 nan 8.230 nan 0.000 0.432 161 A N 0.274 123.142 122.820 0.079 0.000 1.902 161 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 161 A C 2.403 180.028 177.584 0.068 0.000 1.181 161 A CA 1.755 53.835 52.037 0.072 0.000 0.623 161 A CB -1.240 17.800 19.000 0.066 0.000 0.818 161 A HN 0.440 nan 8.150 nan 0.000 0.443 162 G N -0.392 108.448 108.800 0.067 0.000 2.418 162 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 162 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 162 G C 1.683 176.644 174.900 0.101 0.000 1.158 162 G CA 1.089 46.231 45.100 0.069 0.000 0.771 162 G HN 0.566 nan 8.290 nan 0.000 0.545 163 K N 0.533 121.011 120.400 0.131 0.000 2.057 163 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 163 K C 2.958 179.613 176.600 0.092 0.000 1.049 163 K CA 1.064 57.493 56.287 0.237 0.000 0.931 163 K CB -0.238 32.428 32.500 0.277 0.000 0.714 163 K HN 0.265 nan 8.250 nan 0.000 0.440 164 A N 0.995 123.857 122.820 0.069 0.000 1.902 164 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 164 A C 2.236 179.819 177.584 -0.002 0.000 1.181 164 A CA 1.943 53.993 52.037 0.022 0.000 0.623 164 A CB -0.590 18.445 19.000 0.059 0.000 0.818 164 A HN 0.185 nan 8.150 nan 0.000 0.443 165 S N -0.481 115.235 115.700 0.027 0.000 2.356 165 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 165 S C 2.089 176.698 174.600 0.016 0.000 1.032 165 S CA 1.839 60.053 58.200 0.024 0.000 1.005 165 S CB -0.610 62.613 63.200 0.038 0.000 0.867 165 S HN 0.700 nan 8.310 nan 0.000 0.449 166 T N 2.456 117.031 114.554 0.036 0.000 2.684 166 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 166 T C 1.769 176.452 174.700 -0.029 0.000 1.036 166 T CA 1.225 63.360 62.100 0.057 0.000 1.148 166 T CB -0.418 68.561 68.868 0.185 0.000 0.863 166 T HN 0.165 nan 8.240 nan 0.000 0.436 167 L N 1.041 122.131 121.223 -0.221 0.000 2.109 167 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 167 L C 2.290 179.077 176.870 -0.139 0.000 1.086 167 L CA 1.766 56.389 54.840 -0.362 0.000 0.760 167 L CB -0.495 41.107 42.059 -0.763 0.000 0.910 167 L HN 0.060 nan 8.230 nan 0.000 0.437 168 K N -0.463 119.885 120.400 -0.086 0.000 2.147 168 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 168 K C 2.012 178.613 176.600 0.001 0.000 1.049 168 K CA 1.360 57.630 56.287 -0.029 0.000 0.936 168 K CB 0.015 32.509 32.500 -0.009 0.000 0.722 168 K HN 0.293 nan 8.250 nan 0.000 0.446 169 K N 0.282 120.689 120.400 0.010 0.000 2.280 169 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 169 K C 1.649 178.288 176.600 0.065 0.000 1.047 169 K CA 0.927 57.236 56.287 0.036 0.000 0.942 169 K CB 0.039 32.563 32.500 0.041 0.000 0.739 169 K HN 0.208 nan 8.250 nan 0.000 0.457 170 L N 0.153 121.416 121.223 0.066 0.000 2.509 170 L HA 0.032 4.371 4.340 -0.000 0.000 0.222 170 L C 1.919 178.861 176.870 0.120 0.000 1.123 170 L CA -0.038 54.882 54.840 0.133 0.000 0.856 170 L CB -0.196 41.932 42.059 0.115 0.000 0.985 170 L HN 0.170 nan 8.230 nan 0.000 0.456 171 M N 0.167 119.800 119.600 0.055 0.000 2.319 171 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 171 M C 1.939 178.241 176.300 0.005 0.000 1.068 171 M CA 1.291 56.610 55.300 0.032 0.000 1.118 171 M CB -0.844 31.766 32.600 0.016 0.000 1.395 171 M HN 0.400 nan 8.290 nan 0.000 0.435 172 D N -0.169 120.230 120.400 -0.002 0.000 2.178 172 D HA -0.194 4.446 4.640 -0.000 0.000 0.202 172 D C 1.561 177.803 176.300 -0.097 0.000 0.974 172 D CA 1.075 55.056 54.000 -0.032 0.000 0.841 172 D CB -0.171 40.619 40.800 -0.017 0.000 0.953 172 D HN 0.395 nan 8.370 nan 0.000 0.478 173 R N -1.271 119.111 120.500 -0.197 0.000 2.521 173 R HA 0.145 4.485 4.340 -0.000 0.000 0.289 173 R C 0.260 176.147 176.300 -0.689 0.000 0.936 173 R CA -0.156 55.669 56.100 -0.458 0.000 1.089 173 R CB 0.875 30.800 30.300 -0.625 0.000 1.348 173 R HN 0.234 nan 8.270 nan 0.000 0.536 174 H N -0.074 119.016 119.070 0.032 0.000 2.779 174 H HA 0.114 4.669 4.556 -0.000 0.000 0.230 174 H C 0.412 175.773 175.328 0.054 0.000 1.365 174 H CA -0.163 55.911 56.048 0.043 0.000 1.086 174 H CB 0.736 30.528 29.762 0.050 0.000 2.038 174 H HN 0.242 nan 8.280 nan 0.000 0.558 175 E N 1.659 121.912 120.200 0.089 0.000 2.058 175 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 175 E C 1.930 178.602 176.600 0.120 0.000 0.997 175 E CA 1.506 57.958 56.400 0.087 0.000 0.801 175 E CB 0.363 30.093 29.700 0.050 0.000 0.746 175 E HN 0.455 nan 8.360 nan 0.000 0.450 176 A N 0.755 123.644 122.820 0.115 0.000 1.855 176 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 176 A C 2.105 179.798 177.584 0.181 0.000 1.195 176 A CA 1.086 53.202 52.037 0.133 0.000 0.610 176 A CB -0.618 18.433 19.000 0.085 0.000 0.837 176 A HN 0.373 nan 8.150 nan 0.000 0.444 177 L N 0.183 121.504 121.223 0.163 0.000 2.109 177 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 177 L C 2.344 179.360 176.870 0.245 0.000 1.086 177 L CA 2.113 57.063 54.840 0.183 0.000 0.760 177 L CB -1.072 41.062 42.059 0.125 0.000 0.910 177 L HN 0.305 nan 8.230 nan 0.000 0.437 178 G N -1.147 107.785 108.800 0.219 0.000 2.421 178 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 178 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 178 G C 1.527 176.574 174.900 0.244 0.000 1.171 178 G CA 0.770 45.992 45.100 0.204 0.000 0.775 178 G HN 0.511 nan 8.290 nan 0.000 0.543 179 E N -0.650 119.693 120.200 0.238 0.000 2.106 179 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 179 E C 2.035 178.846 176.600 0.352 0.000 0.984 179 E CA 0.414 56.984 56.400 0.283 0.000 0.806 179 E CB -0.210 29.619 29.700 0.215 0.000 0.750 179 E HN 0.412 nan 8.360 nan 0.000 0.458 180 F N 1.190 121.252 119.950 0.186 0.000 2.095 180 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 180 F C 1.909 177.793 175.800 0.140 0.000 1.104 180 F CA 1.584 59.677 58.000 0.156 0.000 1.232 180 F CB -0.128 38.938 39.000 0.110 0.000 0.987 180 F HN -0.014 nan 8.300 nan 0.000 0.475 181 I N -0.887 119.846 120.570 0.271 0.000 2.202 181 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 181 I C 2.321 178.457 176.117 0.033 0.000 1.091 181 I CA 1.436 62.808 61.300 0.121 0.000 1.368 181 I CB -0.624 37.487 38.000 0.185 0.000 1.058 181 I HN 0.183 nan 8.210 nan 0.000 0.410 182 F N 1.955 121.898 119.950 -0.012 0.000 2.126 182 F HA -0.313 4.213 4.527 -0.000 0.000 0.299 182 F C 2.144 177.836 175.800 -0.180 0.000 1.096 182 F CA 2.245 60.209 58.000 -0.059 0.000 1.255 182 F CB -0.245 38.775 39.000 0.033 0.000 0.997 182 F HN 0.116 nan 8.300 nan 0.000 0.479 183 D N -0.107 120.336 120.400 0.071 0.000 2.117 183 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 183 D C 2.019 178.138 176.300 -0.301 0.000 0.987 183 D CA 1.374 55.298 54.000 -0.127 0.000 0.829 183 D CB 0.007 40.849 40.800 0.069 0.000 0.961 183 D HN 0.017 nan 8.370 nan 0.000 0.460 184 K N 0.437 120.636 120.400 -0.335 0.000 2.148 184 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 184 K C 2.021 178.449 176.600 -0.286 0.000 1.050 184 K CA 0.595 56.688 56.287 -0.324 0.000 0.942 184 K CB -0.186 32.093 32.500 -0.367 0.000 0.724 184 K HN 0.214 nan 8.250 nan 0.000 0.446 185 K N 1.045 121.253 120.400 -0.319 0.000 2.147 185 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 185 K C 2.190 178.546 176.600 -0.407 0.000 1.049 185 K CA 0.719 56.801 56.287 -0.342 0.000 0.936 185 K CB -0.308 31.947 32.500 -0.407 0.000 0.722 185 K HN 0.178 nan 8.250 nan 0.000 0.446 186 L N 0.585 121.500 121.223 -0.514 0.000 2.191 186 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 186 L C 1.997 178.662 176.870 -0.342 0.000 1.103 186 L CA 0.771 55.310 54.840 -0.501 0.000 0.769 186 L CB -0.286 41.393 42.059 -0.633 0.000 0.908 186 L HN 0.082 nan 8.230 nan 0.000 0.438 187 L N -0.633 120.421 121.223 -0.282 0.000 2.592 187 L HA 0.186 4.526 4.340 -0.000 0.000 0.227 187 L C 1.363 178.132 176.870 -0.168 0.000 1.127 187 L CA 0.411 55.131 54.840 -0.199 0.000 0.884 187 L CB -0.223 41.736 42.059 -0.166 0.000 1.065 187 L HN 0.426 nan 8.230 nan 0.000 0.457 188 G N 1.113 109.800 108.800 -0.189 0.000 2.147 188 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 188 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 188 G C 0.089 174.915 174.900 -0.124 0.000 1.005 188 G CA -0.182 44.828 45.100 -0.150 0.000 0.713 188 G HN 0.309 nan 8.290 nan 0.000 0.515 189 I N 1.417 121.905 120.570 -0.137 0.000 2.330 189 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 189 I C -0.744 175.312 176.117 -0.101 0.000 1.001 189 I CA -0.773 60.463 61.300 -0.106 0.000 1.193 189 I CB 1.253 39.189 38.000 -0.106 0.000 1.345 189 I HN -0.066 nan 8.210 nan 0.000 0.461 190 D N 7.081 127.439 120.400 -0.070 0.000 2.359 190 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 190 D C 0.305 176.593 176.300 -0.021 0.000 1.118 190 D CA -0.172 53.798 54.000 -0.051 0.000 0.844 190 D CB 2.019 42.793 40.800 -0.043 0.000 1.059 190 D HN 0.076 nan 8.370 nan 0.000 0.493 191 V N 0.000 119.915 119.914 0.002 0.000 2.409 191 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 191 V CA 0.000 62.327 62.300 0.045 0.000 1.235 191 V CB 0.000 31.896 31.823 0.122 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556