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 1qb1_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.114 176.117 -0.004 0.000 1.063 7 I CA 0.000 61.303 61.300 0.004 0.000 1.566 7 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 8 V N 3.822 123.744 119.914 0.013 0.000 2.435 8 V HA 0.718 4.838 4.120 -0.000 0.000 0.290 8 V C 1.086 177.183 176.094 0.006 0.000 1.030 8 V CA 0.404 62.707 62.300 0.005 0.000 0.881 8 V CB 1.347 33.177 31.823 0.011 0.000 0.983 8 V HN 1.157 nan 8.190 nan 0.000 0.445 9 G N 3.509 112.306 108.800 -0.006 0.000 2.160 9 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.251 9 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.251 9 G C 0.475 175.382 174.900 0.011 0.000 1.008 9 G CA 0.240 45.333 45.100 -0.012 0.000 0.724 9 G HN 1.299 nan 8.290 nan 0.000 0.514 10 G N -0.759 108.049 108.800 0.014 0.000 2.606 10 G HA2 0.860 4.820 3.960 -0.000 0.000 0.262 10 G HA3 0.860 4.820 3.960 -0.000 0.000 0.262 10 G C -0.330 174.626 174.900 0.093 0.000 1.394 10 G CA -0.425 44.690 45.100 0.025 0.000 1.044 10 G HN 1.356 nan 8.290 nan 0.000 0.553 11 Y N -3.218 117.063 120.300 -0.032 0.000 2.609 11 Y HA 0.672 5.222 4.550 -0.000 0.000 0.342 11 Y C -0.154 175.721 175.900 -0.043 0.000 1.058 11 Y CA -1.337 56.745 58.100 -0.031 0.000 1.055 11 Y CB 0.679 39.123 38.460 -0.026 0.000 1.292 11 Y HN 0.426 nan 8.280 nan 0.000 0.476 12 T N 1.811 116.414 114.554 0.080 0.000 2.817 12 T HA 0.059 4.409 4.350 -0.000 0.000 0.295 12 T C 0.835 175.554 174.700 0.032 0.000 0.958 12 T CA -0.211 61.886 62.100 -0.006 0.000 1.157 12 T CB 0.291 69.182 68.868 0.038 0.000 0.898 12 T HN 0.923 nan 8.240 nan 0.000 0.536 13 c N 2.705 121.222 118.600 -0.139 0.000 2.429 13 c HA 0.317 4.887 4.570 -0.000 0.000 0.277 13 c C 1.705 175.811 174.090 0.027 0.000 1.262 13 c CA 0.537 56.809 56.329 -0.095 0.000 1.733 13 c CB -1.630 40.756 42.510 -0.207 0.000 2.010 13 c HN 1.257 nan 8.230 nan 0.000 0.483 14 G N -0.646 108.155 108.800 0.002 0.000 2.906 14 G HA2 0.410 4.370 3.960 -0.000 0.000 0.686 14 G HA3 0.410 4.370 3.960 -0.000 0.000 0.686 14 G C -0.459 174.443 174.900 0.002 0.000 1.170 14 G CA -0.490 44.623 45.100 0.020 0.000 0.775 14 G HN 1.044 nan 8.290 nan 0.000 0.630 15 A N 2.431 125.260 122.820 0.016 0.000 2.566 15 A HA 0.478 4.797 4.320 -0.000 0.000 0.245 15 A C 1.493 179.083 177.584 0.010 0.000 1.056 15 A CA 1.078 53.128 52.037 0.022 0.000 0.757 15 A CB -0.140 18.880 19.000 0.033 0.000 0.979 15 A HN 2.026 nan 8.150 nan 0.000 0.508 16 N N 1.014 119.718 118.700 0.006 0.000 2.708 16 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 16 N C 0.912 176.405 175.510 -0.029 0.000 1.097 16 N CA 1.533 54.579 53.050 -0.007 0.000 0.710 16 N CB -1.749 36.745 38.487 0.011 0.000 1.032 16 N HN 1.076 nan 8.380 nan 0.000 0.551 17 T N -4.101 110.426 114.554 -0.045 0.000 3.067 17 T HA 0.177 4.527 4.350 -0.000 0.000 0.261 17 T C 0.860 175.504 174.700 -0.093 0.000 1.110 17 T CA 0.479 62.556 62.100 -0.039 0.000 1.113 17 T CB 0.395 69.257 68.868 -0.011 0.000 0.917 17 T HN 0.044 nan 8.240 nan 0.000 0.499 18 V N 3.629 123.427 119.914 -0.192 0.000 2.260 18 V HA 0.307 4.427 4.120 -0.000 0.000 0.263 18 V C -1.649 174.143 176.094 -0.503 0.000 1.036 18 V CA -1.689 60.344 62.300 -0.446 0.000 0.874 18 V CB 1.066 32.599 31.823 -0.484 0.000 1.116 18 V HN 0.179 nan 8.190 nan 0.000 0.454 19 P HA -0.135 nan 4.420 nan 0.000 0.225 19 P C 0.958 178.220 177.300 -0.062 0.000 1.148 19 P CA 1.205 64.237 63.100 -0.112 0.000 0.779 19 P CB 0.049 31.760 31.700 0.018 0.000 0.780 20 Y N -1.550 118.776 120.300 0.044 0.000 2.466 20 Y HA 0.422 4.972 4.550 0.000 0.000 0.272 20 Y C 1.095 177.034 175.900 0.064 0.000 1.169 20 Y CA -1.211 56.921 58.100 0.053 0.000 1.285 20 Y CB -1.259 37.229 38.460 0.046 0.000 1.078 20 Y HN -0.155 nan 8.280 nan 0.000 0.523 21 Q N 1.964 121.640 119.800 -0.207 0.000 2.313 21 Q HA 0.446 4.785 4.340 -0.000 0.000 0.266 21 Q C -1.196 174.890 176.000 0.143 0.000 0.989 21 Q CA -0.113 55.667 55.803 -0.038 0.000 0.890 21 Q CB 1.094 29.703 28.738 -0.216 0.000 1.200 21 Q HN 0.259 nan 8.270 nan 0.000 0.396 22 V N 3.104 123.142 119.914 0.207 0.000 2.864 22 V HA 0.579 4.699 4.120 -0.000 0.000 0.314 22 V C -0.798 175.449 176.094 0.256 0.000 1.073 22 V CA -0.730 61.685 62.300 0.192 0.000 0.956 22 V CB 2.336 34.225 31.823 0.111 0.000 1.023 22 V HN 0.843 nan 8.190 nan 0.000 0.435 23 S N 3.925 119.679 115.700 0.089 0.000 2.451 23 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 23 S C -0.887 173.575 174.600 -0.230 0.000 1.116 23 S CA -0.617 57.562 58.200 -0.033 0.000 1.093 23 S CB 0.518 63.499 63.200 -0.366 0.000 1.017 23 S HN 0.531 nan 8.310 nan 0.000 0.482 24 L N 5.210 126.159 121.223 -0.456 0.000 2.276 24 L HA 0.516 4.855 4.340 -0.000 0.000 0.286 24 L C 0.350 176.694 176.870 -0.877 0.000 1.061 24 L CA -0.644 53.766 54.840 -0.716 0.000 0.807 24 L CB 0.930 42.356 42.059 -1.055 0.000 1.177 24 L HN 0.635 nan 8.230 nan 0.000 0.429 25 N N 1.602 120.021 118.700 -0.468 0.000 2.296 25 N HA 0.296 5.036 4.740 -0.000 0.000 0.294 25 N C -0.663 174.763 175.510 -0.140 0.000 1.033 25 N CA -0.248 52.607 53.050 -0.324 0.000 0.839 25 N CB 2.245 40.500 38.487 -0.386 0.000 1.395 25 N HN 0.586 nan 8.380 nan 0.000 0.479 26 S N 1.155 116.710 115.700 -0.242 0.000 2.617 26 S HA 0.416 4.885 4.470 -0.000 0.000 0.237 26 S C 0.803 175.242 174.600 -0.269 0.000 1.142 26 S CA 0.093 58.129 58.200 -0.273 0.000 1.167 26 S CB -0.161 62.811 63.200 -0.380 0.000 1.068 26 S HN 0.933 nan 8.310 nan 0.000 0.470 27 G N 0.792 109.487 108.800 -0.175 0.000 2.157 27 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.239 27 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.239 27 G C -0.232 174.755 174.900 0.144 0.000 0.982 27 G CA 0.403 45.503 45.100 0.001 0.000 0.650 27 G HN 1.717 nan 8.290 nan 0.000 0.527 28 Y N -3.036 117.236 120.300 -0.046 0.000 2.661 28 Y HA 0.646 5.196 4.550 -0.001 0.000 0.339 28 Y C -0.607 175.286 175.900 -0.012 0.000 1.186 28 Y CA -1.531 56.544 58.100 -0.042 0.000 1.137 28 Y CB 0.061 38.496 38.460 -0.042 0.000 1.354 28 Y HN 0.484 nan 8.280 nan 0.000 0.469 29 H N 2.897 121.912 119.070 -0.092 0.000 2.848 29 H HA 0.390 4.946 4.556 0.001 0.000 0.317 29 H C -0.040 175.274 175.328 -0.023 0.000 1.046 29 H CA 0.312 56.234 56.048 -0.211 0.000 1.470 29 H CB 0.606 30.218 29.762 -0.251 0.000 1.483 29 H HN 0.662 nan 8.280 nan 0.000 0.548 30 F N 1.081 120.569 119.950 -0.770 0.000 2.834 30 F HA 0.445 4.972 4.527 0.000 0.000 0.332 30 F C -0.535 174.994 175.800 -0.452 0.000 1.056 30 F CA -0.717 57.016 58.000 -0.445 0.000 1.178 30 F CB 0.043 38.867 39.000 -0.293 0.000 1.037 30 F HN 0.466 nan 8.300 nan 0.000 0.580 31 c N 0.551 118.467 118.600 -1.141 0.000 3.312 31 c HA 0.742 5.312 4.570 -0.000 0.000 0.332 31 c C 0.604 174.466 174.090 -0.380 0.000 1.340 31 c CA -0.583 55.417 56.329 -0.548 0.000 1.265 31 c CB 1.150 43.400 42.510 -0.434 0.000 1.563 31 c HN 0.708 nan 8.230 nan 0.000 0.471 32 G N -0.033 108.754 108.800 -0.021 0.000 2.531 32 G HA2 0.819 4.779 3.960 -0.000 0.000 0.313 32 G HA3 0.819 4.779 3.960 -0.000 0.000 0.313 32 G C -0.233 174.685 174.900 0.031 0.000 1.238 32 G CA 0.224 45.405 45.100 0.135 0.000 0.994 32 G HN 1.475 nan 8.290 nan 0.000 0.493 33 G N -1.867 106.989 108.800 0.094 0.000 2.506 33 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 33 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 33 G C -1.395 173.592 174.900 0.144 0.000 1.425 33 G CA -0.306 44.845 45.100 0.084 0.000 0.788 33 G HN 0.865 nan 8.290 nan 0.000 0.490 34 S N -0.688 115.102 115.700 0.150 0.000 2.532 34 S HA 0.545 5.015 4.470 -0.000 0.000 0.299 34 S C -0.848 173.857 174.600 0.175 0.000 1.105 34 S CA -0.495 57.827 58.200 0.204 0.000 1.018 34 S CB 1.728 65.031 63.200 0.171 0.000 1.021 34 S HN 0.752 nan 8.310 nan 0.000 0.483 35 L N 4.952 126.297 121.223 0.203 0.000 2.313 35 L HA 0.464 4.804 4.340 -0.000 0.000 0.282 35 L C 0.594 177.553 176.870 0.148 0.000 1.092 35 L CA 0.233 55.173 54.840 0.168 0.000 0.831 35 L CB 0.156 42.313 42.059 0.163 0.000 1.159 35 L HN 0.825 nan 8.230 nan 0.000 0.442 36 I N 1.001 121.656 120.570 0.142 0.000 4.035 36 I HA 0.422 4.592 4.170 -0.000 0.000 0.321 36 I C -0.105 176.076 176.117 0.107 0.000 1.289 36 I CA -0.153 61.208 61.300 0.103 0.000 1.236 36 I CB 0.053 38.102 38.000 0.082 0.000 1.076 36 I HN 0.683 nan 8.210 nan 0.000 0.418 37 N N -0.072 118.717 118.700 0.149 0.000 3.277 37 N HA 0.116 4.856 4.740 -0.000 0.000 0.278 37 N C 0.417 176.012 175.510 0.141 0.000 1.544 37 N CA -0.049 53.086 53.050 0.141 0.000 0.869 37 N CB 0.645 39.221 38.487 0.148 0.000 1.584 37 N HN -0.094 nan 8.380 nan 0.000 0.564 38 S N -1.606 114.164 115.700 0.115 0.000 2.507 38 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 38 S C 0.811 175.445 174.600 0.056 0.000 0.988 38 S CA 1.184 59.431 58.200 0.078 0.000 0.944 38 S CB -0.393 62.842 63.200 0.059 0.000 0.762 38 S HN 0.632 nan 8.310 nan 0.000 0.526 39 Q N -1.191 118.659 119.800 0.085 0.000 2.140 39 Q HA 0.343 4.683 4.340 -0.000 0.000 0.227 39 Q C -1.390 174.441 176.000 -0.281 0.000 0.798 39 Q CA -0.315 55.431 55.803 -0.094 0.000 0.987 39 Q CB 0.831 29.492 28.738 -0.129 0.000 1.161 39 Q HN 0.640 nan 8.270 nan 0.000 0.480 40 W N -0.113 121.195 121.300 0.013 0.000 2.883 40 W HA 0.600 5.260 4.660 -0.001 0.000 0.335 40 W C -0.899 175.636 176.519 0.026 0.000 1.083 40 W CA -0.702 56.650 57.345 0.012 0.000 1.233 40 W CB 1.417 30.875 29.460 -0.003 0.000 1.412 40 W HN -0.345 nan 8.180 nan 0.000 0.490 41 V N 3.824 123.897 119.914 0.265 0.000 2.628 41 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 41 V C -0.466 175.747 176.094 0.199 0.000 1.045 41 V CA -1.167 61.243 62.300 0.183 0.000 0.905 41 V CB 1.729 33.612 31.823 0.101 0.000 0.997 41 V HN 0.363 nan 8.190 nan 0.000 0.436 42 V N 2.176 122.185 119.914 0.158 0.000 2.513 42 V HA 0.967 5.087 4.120 -0.000 0.000 0.299 42 V C -0.306 175.849 176.094 0.102 0.000 1.035 42 V CA 0.268 62.654 62.300 0.142 0.000 0.889 42 V CB 1.634 33.537 31.823 0.133 0.000 0.988 42 V HN 0.956 nan 8.190 nan 0.000 0.440 43 S N 3.618 119.365 115.700 0.079 0.000 2.880 43 S HA 0.902 5.372 4.470 -0.000 0.000 0.308 43 S C -0.290 174.304 174.600 -0.011 0.000 1.195 43 S CA -0.164 58.053 58.200 0.027 0.000 0.866 43 S CB 1.513 64.712 63.200 -0.002 0.000 1.254 43 S HN 1.983 nan 8.310 nan 0.000 0.571 44 A N 0.566 123.338 122.820 -0.079 0.000 2.306 44 A HA 0.762 5.082 4.320 -0.000 0.000 0.314 44 A C 1.165 178.629 177.584 -0.201 0.000 1.164 44 A CA 0.119 52.068 52.037 -0.145 0.000 0.822 44 A CB 0.497 19.349 19.000 -0.247 0.000 1.130 44 A HN 1.379 nan 8.150 nan 0.000 0.496 45 A N 1.113 123.761 122.820 -0.287 0.000 1.978 45 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 45 A C 1.739 179.083 177.584 -0.401 0.000 1.170 45 A CA 1.829 53.569 52.037 -0.495 0.000 0.636 45 A CB -1.010 17.290 19.000 -1.167 0.000 0.810 45 A HN 1.096 nan 8.150 nan 0.000 0.448 46 H N -2.171 116.741 119.070 -0.264 0.000 2.561 46 H HA -0.006 4.549 4.556 -0.000 0.000 0.278 46 H C 1.305 176.683 175.328 0.082 0.000 1.014 46 H CA 1.225 57.275 56.048 0.003 0.000 1.211 46 H CB -0.610 29.231 29.762 0.132 0.000 1.365 46 H HN 0.409 nan 8.280 nan 0.000 0.594 47 c N 0.722 119.229 118.600 -0.154 0.000 2.697 47 c HA 0.094 4.664 4.570 -0.000 0.000 0.267 47 c C 0.896 175.070 174.090 0.140 0.000 1.278 47 c CA -0.666 55.678 56.329 0.026 0.000 1.708 47 c CB -1.911 40.576 42.510 -0.039 0.000 1.860 47 c HN 0.581 nan 8.230 nan 0.000 0.589 48 Y N 4.025 124.319 120.300 -0.009 0.000 2.712 48 Y HA 0.302 4.852 4.550 -0.000 0.000 0.333 48 Y C 0.466 176.349 175.900 -0.029 0.000 1.225 48 Y CA 0.770 58.871 58.100 0.001 0.000 1.499 48 Y CB 0.084 38.531 38.460 -0.022 0.000 1.288 48 Y HN 0.482 nan 8.280 nan 0.000 0.575 49 K N 2.512 122.285 120.400 -1.045 0.000 2.607 49 K HA 0.574 4.894 4.320 -0.000 0.000 0.287 49 K C -1.442 174.653 176.600 -0.843 0.000 0.996 49 K CA -0.743 55.008 56.287 -0.893 0.000 0.876 49 K CB 0.764 32.908 32.500 -0.594 0.000 1.496 49 K HN 0.561 nan 8.250 nan 0.000 0.415 50 S N -0.505 114.893 115.700 -0.503 0.000 2.652 50 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 50 S C 0.809 175.277 174.600 -0.219 0.000 1.243 50 S CA -0.022 58.005 58.200 -0.287 0.000 0.999 50 S CB 0.833 63.950 63.200 -0.137 0.000 0.973 50 S HN 1.709 nan 8.310 nan 0.000 0.544 51 G N 0.515 109.230 108.800 -0.143 0.000 2.289 51 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.280 51 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.280 51 G C -0.258 174.576 174.900 -0.109 0.000 1.089 51 G CA -0.056 44.977 45.100 -0.113 0.000 0.939 51 G HN 0.766 nan 8.290 nan 0.000 0.499 52 I N 0.040 120.557 120.570 -0.089 0.000 2.365 52 I HA 0.326 4.495 4.170 -0.000 0.000 0.291 52 I C 0.607 176.682 176.117 -0.071 0.000 1.004 52 I CA -0.368 60.909 61.300 -0.039 0.000 1.311 52 I CB 1.661 39.658 38.000 -0.005 0.000 1.401 52 I HN 0.329 nan 8.210 nan 0.000 0.491 53 Q N 5.815 125.554 119.800 -0.100 0.000 2.322 53 Q HA 0.443 4.783 4.340 -0.000 0.000 0.265 53 Q C -1.561 174.333 176.000 -0.177 0.000 0.985 53 Q CA -0.680 55.040 55.803 -0.138 0.000 0.849 53 Q CB 2.100 30.727 28.738 -0.185 0.000 1.274 53 Q HN 0.476 nan 8.270 nan 0.000 0.449 54 V N 5.045 124.882 119.914 -0.127 0.000 2.432 54 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 54 V C -0.107 175.929 176.094 -0.097 0.000 1.043 54 V CA -0.309 61.922 62.300 -0.115 0.000 0.925 54 V CB 1.207 32.994 31.823 -0.061 0.000 0.985 54 V HN 0.729 nan 8.190 nan 0.000 0.466 55 R N 5.555 125.976 120.500 -0.131 0.000 2.288 55 R HA 0.575 4.915 4.340 -0.000 0.000 0.326 55 R C -1.253 175.077 176.300 0.051 0.000 0.959 55 R CA -0.692 55.374 56.100 -0.056 0.000 0.834 55 R CB 1.276 31.393 30.300 -0.305 0.000 1.157 55 R HN 0.457 nan 8.270 nan 0.000 0.470 56 L N 0.896 122.196 121.223 0.129 0.000 2.352 56 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 56 L C 1.413 178.356 176.870 0.122 0.000 1.034 56 L CA -0.066 54.842 54.840 0.114 0.000 0.806 56 L CB 1.158 43.271 42.059 0.091 0.000 1.244 56 L HN 0.964 nan 8.230 nan 0.000 0.447 57 G N 0.841 109.705 108.800 0.107 0.000 2.179 57 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 57 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 57 G C 0.295 175.263 174.900 0.112 0.000 1.010 57 G CA -0.025 45.128 45.100 0.088 0.000 0.736 57 G HN 0.597 nan 8.290 nan 0.000 0.513 58 E N -0.452 119.847 120.200 0.166 0.000 2.343 58 E HA 0.434 4.784 4.350 -0.000 0.000 0.269 58 E C 0.741 177.529 176.600 0.313 0.000 1.047 58 E CA 0.042 56.551 56.400 0.182 0.000 0.874 58 E CB 1.665 31.389 29.700 0.040 0.000 1.033 58 E HN 0.338 nan 8.360 nan 0.000 0.409 59 D N 0.585 121.135 120.400 0.250 0.000 3.054 59 D HA -0.058 4.582 4.640 -0.000 0.000 0.209 59 D C -0.155 176.339 176.300 0.323 0.000 1.527 59 D CA -0.160 54.009 54.000 0.281 0.000 1.427 59 D CB 0.219 41.103 40.800 0.141 0.000 1.059 59 D HN 0.238 nan 8.370 nan 0.000 0.243 60 N N 1.159 119.956 118.700 0.161 0.000 2.401 60 N HA 0.074 4.814 4.740 -0.000 0.000 0.255 60 N C 1.097 176.608 175.510 0.003 0.000 1.110 60 N CA -0.046 53.068 53.050 0.107 0.000 0.949 60 N CB 0.606 39.135 38.487 0.069 0.000 1.110 60 N HN 0.460 nan 8.380 nan 0.000 0.490 61 I N 0.389 120.875 120.570 -0.140 0.000 3.444 61 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 61 I C 0.528 176.557 176.117 -0.148 0.000 1.302 61 I CA 0.420 61.539 61.300 -0.302 0.000 1.368 61 I CB -0.058 37.505 38.000 -0.728 0.000 1.048 61 I HN 0.228 nan 8.210 nan 0.000 0.487 62 N N 0.887 119.550 118.700 -0.062 0.000 2.254 62 N HA 0.230 4.969 4.740 -0.000 0.000 0.190 62 N C -0.077 175.439 175.510 0.009 0.000 1.107 62 N CA 0.332 53.368 53.050 -0.022 0.000 0.869 62 N CB 1.706 40.190 38.487 -0.005 0.000 0.983 62 N HN 0.194 nan 8.380 nan 0.000 0.487 63 V N 1.276 121.200 119.914 0.017 0.000 2.656 63 V HA 0.312 4.432 4.120 -0.000 0.000 0.307 63 V C -0.024 176.090 176.094 0.034 0.000 1.051 63 V CA -0.858 61.458 62.300 0.026 0.000 0.893 63 V CB 2.855 34.693 31.823 0.024 0.000 0.999 63 V HN -0.279 nan 8.190 nan 0.000 0.426 64 V N 4.217 124.147 119.914 0.027 0.000 2.405 64 V HA 0.215 4.335 4.120 -0.000 0.000 0.264 64 V C 0.878 176.967 176.094 -0.009 0.000 1.048 64 V CA 0.228 62.529 62.300 0.001 0.000 0.966 64 V CB 0.538 32.343 31.823 -0.029 0.000 1.015 64 V HN 1.038 nan 8.190 nan 0.000 0.477 65 E N 3.458 123.655 120.200 -0.006 0.000 2.473 65 E HA 0.433 4.782 4.350 -0.000 0.000 0.204 65 E C 0.928 177.519 176.600 -0.015 0.000 0.994 65 E CA 0.433 56.832 56.400 -0.002 0.000 0.945 65 E CB 0.967 30.677 29.700 0.016 0.000 0.990 65 E HN 0.930 nan 8.360 nan 0.000 0.493 66 G N 1.364 110.143 108.800 -0.034 0.000 2.587 66 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 66 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 66 G C -0.082 174.800 174.900 -0.031 0.000 1.236 66 G CA -0.415 44.659 45.100 -0.043 0.000 0.820 66 G HN 0.052 nan 8.290 nan 0.000 0.645 67 N N -1.625 117.052 118.700 -0.039 0.000 2.962 67 N HA -0.142 4.598 4.740 -0.000 0.000 0.206 67 N C 0.476 175.972 175.510 -0.024 0.000 0.907 67 N CA 2.138 55.176 53.050 -0.020 0.000 1.029 67 N CB -0.893 37.597 38.487 0.004 0.000 1.009 67 N HN 0.929 nan 8.380 nan 0.000 0.587 68 E N 1.397 121.561 120.200 -0.059 0.000 2.366 68 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 68 E C 0.116 176.641 176.600 -0.125 0.000 1.051 68 E CA 0.372 56.737 56.400 -0.057 0.000 0.884 68 E CB 0.615 30.233 29.700 -0.136 0.000 1.006 68 E HN 0.139 nan 8.360 nan 0.000 0.417 69 Q N 1.826 121.621 119.800 -0.009 0.000 2.290 69 Q HA 0.372 4.712 4.340 -0.000 0.000 0.269 69 Q C -1.062 175.086 176.000 0.246 0.000 1.016 69 Q CA -0.229 55.582 55.803 0.012 0.000 0.754 69 Q CB 1.539 30.295 28.738 0.030 0.000 1.247 69 Q HN 0.492 nan 8.270 nan 0.000 0.451 70 F N 4.045 123.972 119.950 -0.037 0.000 2.388 70 F HA 0.578 5.104 4.527 -0.001 0.000 0.358 70 F C 0.107 175.880 175.800 -0.045 0.000 1.122 70 F CA -0.968 57.004 58.000 -0.047 0.000 1.056 70 F CB 1.039 40.009 39.000 -0.050 0.000 1.155 70 F HN 0.282 nan 8.300 nan 0.000 0.461 71 I N 2.165 122.809 120.570 0.123 0.000 2.569 71 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 71 I C -0.358 175.751 176.117 -0.013 0.000 1.088 71 I CA -0.601 60.722 61.300 0.038 0.000 1.047 71 I CB 2.216 40.222 38.000 0.011 0.000 1.237 71 I HN 0.405 nan 8.210 nan 0.000 0.421 72 S N 3.411 119.098 115.700 -0.021 0.000 2.585 72 S HA 0.473 4.943 4.470 -0.000 0.000 0.273 72 S C 0.307 174.869 174.600 -0.064 0.000 1.339 72 S CA -0.615 57.558 58.200 -0.045 0.000 1.028 72 S CB 1.198 64.375 63.200 -0.038 0.000 0.906 72 S HN 0.688 nan 8.310 nan 0.000 0.528 73 A N 1.870 124.648 122.820 -0.069 0.000 2.366 73 A HA 0.427 4.747 4.320 -0.000 0.000 0.272 73 A C 1.207 178.743 177.584 -0.080 0.000 1.135 73 A CA -0.464 51.524 52.037 -0.082 0.000 0.804 73 A CB 0.155 19.118 19.000 -0.061 0.000 1.064 73 A HN 0.857 nan 8.150 nan 0.000 0.499 74 S N 1.780 117.413 115.700 -0.112 0.000 2.421 74 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 74 S C 0.565 175.125 174.600 -0.066 0.000 1.035 74 S CA 0.847 58.989 58.200 -0.096 0.000 0.953 74 S CB -0.287 62.839 63.200 -0.124 0.000 0.810 74 S HN 0.886 nan 8.310 nan 0.000 0.497 75 K N -0.074 120.279 120.400 -0.080 0.000 2.562 75 K HA 0.621 4.941 4.320 -0.000 0.000 0.267 75 K C -1.801 174.821 176.600 0.037 0.000 0.938 75 K CA -0.646 55.639 56.287 -0.003 0.000 0.840 75 K CB 1.636 34.142 32.500 0.010 0.000 1.390 75 K HN -0.080 nan 8.250 nan 0.000 0.428 76 S N 1.956 117.736 115.700 0.134 0.000 2.519 76 S HA 0.513 4.983 4.470 -0.000 0.000 0.309 76 S C -0.524 174.200 174.600 0.206 0.000 1.100 76 S CA -0.801 57.521 58.200 0.205 0.000 1.059 76 S CB 0.492 63.878 63.200 0.310 0.000 1.008 76 S HN 0.476 nan 8.310 nan 0.000 0.478 77 I N 3.405 124.103 120.570 0.213 0.000 2.371 77 I HA 0.302 4.472 4.170 -0.000 0.000 0.282 77 I C -0.463 175.790 176.117 0.226 0.000 1.031 77 I CA -0.719 60.700 61.300 0.198 0.000 1.180 77 I CB 1.253 39.381 38.000 0.213 0.000 1.336 77 I HN 0.231 nan 8.210 nan 0.000 0.467 78 V N 5.545 125.523 119.914 0.106 0.000 2.614 78 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 78 V C 0.752 176.937 176.094 0.152 0.000 1.049 78 V CA -0.347 61.983 62.300 0.049 0.000 1.038 78 V CB 0.825 32.569 31.823 -0.132 0.000 0.980 78 V HN 0.595 nan 8.190 nan 0.000 0.481 79 H N 7.652 126.716 119.070 -0.010 0.000 3.034 79 H HA 0.024 4.580 4.556 -0.000 0.000 0.324 79 H C -1.688 173.630 175.328 -0.017 0.000 1.015 79 H CA -1.044 54.895 56.048 -0.183 0.000 1.429 79 H CB 1.582 31.019 29.762 -0.542 0.000 1.429 79 H HN 0.410 nan 8.280 nan 0.000 0.585 80 P HA -0.074 nan 4.420 nan 0.000 0.221 80 P C 0.673 178.046 177.300 0.122 0.000 1.145 80 P CA 1.089 64.199 63.100 0.017 0.000 0.795 80 P CB 0.394 32.079 31.700 -0.024 0.000 0.775 81 S N -2.521 113.371 115.700 0.320 0.000 2.572 81 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 81 S C 0.187 174.881 174.600 0.158 0.000 0.963 81 S CA -0.606 57.729 58.200 0.226 0.000 0.939 81 S CB -0.896 62.424 63.200 0.201 0.000 0.804 81 S HN 0.203 nan 8.310 nan 0.000 0.480 82 Y N 3.367 123.706 120.300 0.065 0.000 2.620 82 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 82 Y C 0.179 176.068 175.900 -0.019 0.000 1.186 82 Y CA 0.081 58.171 58.100 -0.017 0.000 1.467 82 Y CB 0.339 38.796 38.460 -0.004 0.000 1.262 82 Y HN 0.054 nan 8.280 nan 0.000 0.550 83 N N 3.817 122.130 118.700 -0.646 0.000 2.524 83 N HA 0.053 4.793 4.740 -0.000 0.000 0.261 83 N C 0.163 175.153 175.510 -0.868 0.000 0.998 83 N CA 0.127 52.812 53.050 -0.609 0.000 0.915 83 N CB 1.458 39.772 38.487 -0.288 0.000 1.187 83 N HN 0.823 nan 8.380 nan 0.000 0.507 84 S N 2.977 118.150 115.700 -0.879 0.000 2.469 84 S HA -0.109 4.360 4.470 -0.000 0.000 0.238 84 S C 0.997 175.413 174.600 -0.307 0.000 0.998 84 S CA 0.886 58.760 58.200 -0.543 0.000 0.957 84 S CB -0.238 62.821 63.200 -0.235 0.000 0.764 84 S HN 0.646 nan 8.310 nan 0.000 0.514 85 N N 1.502 120.030 118.700 -0.286 0.000 2.290 85 N HA 0.001 4.740 4.740 -0.000 0.000 0.179 85 N C 1.774 177.127 175.510 -0.262 0.000 1.016 85 N CA 1.433 54.349 53.050 -0.224 0.000 0.871 85 N CB -0.253 38.130 38.487 -0.174 0.000 0.987 85 N HN 0.727 nan 8.380 nan 0.000 0.431 86 T N -2.205 112.184 114.554 -0.274 0.000 2.990 86 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 86 T C 0.796 175.312 174.700 -0.307 0.000 1.041 86 T CA -0.235 61.699 62.100 -0.276 0.000 1.010 86 T CB 0.144 68.904 68.868 -0.179 0.000 1.003 86 T HN 0.109 nan 8.240 nan 0.000 0.499 87 L N 0.171 121.235 121.223 -0.264 0.000 4.560 87 L HA -0.162 4.178 4.340 -0.000 0.000 0.415 87 L C 0.081 176.974 176.870 0.039 0.000 1.123 87 L CA 0.188 54.975 54.840 -0.089 0.000 0.991 87 L CB -2.338 39.587 42.059 -0.224 0.000 2.127 87 L HN 0.429 nan 8.230 nan 0.000 0.765 88 N N 1.623 120.301 118.700 -0.036 0.000 2.518 88 N HA 0.163 4.903 4.740 -0.000 0.000 0.266 88 N C 0.627 176.171 175.510 0.057 0.000 1.196 88 N CA 1.093 54.156 53.050 0.022 0.000 0.947 88 N CB 0.237 38.710 38.487 -0.023 0.000 1.098 88 N HN 0.281 nan 8.380 nan 0.000 0.450 89 N N 0.217 118.942 118.700 0.042 0.000 2.758 89 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 89 N C -1.571 173.894 175.510 -0.075 0.000 1.076 89 N CA 0.429 53.396 53.050 -0.139 0.000 0.696 89 N CB -0.964 37.315 38.487 -0.346 0.000 0.979 89 N HN 0.579 nan 8.380 nan 0.000 0.550 90 D N 1.285 121.696 120.400 0.019 0.000 2.551 90 D HA 0.399 5.039 4.640 -0.000 0.000 0.223 90 D C -0.496 175.718 176.300 -0.144 0.000 1.144 90 D CA 0.168 54.188 54.000 0.034 0.000 1.025 90 D CB 0.048 40.979 40.800 0.219 0.000 1.085 90 D HN 0.456 nan 8.370 nan 0.000 0.506 91 I N 2.302 122.720 120.570 -0.254 0.000 2.722 91 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 91 I C -1.776 174.295 176.117 -0.076 0.000 1.267 91 I CA -0.831 60.344 61.300 -0.209 0.000 1.036 91 I CB 1.731 39.463 38.000 -0.447 0.000 1.281 91 I HN 0.162 nan 8.210 nan 0.000 0.423 92 M N 7.795 127.422 119.600 0.044 0.000 2.484 92 M HA 0.571 5.051 4.480 -0.000 0.000 0.289 92 M C -2.240 174.192 176.300 0.219 0.000 1.206 92 M CA -0.623 54.766 55.300 0.148 0.000 0.892 92 M CB 2.286 34.929 32.600 0.071 0.000 1.712 92 M HN 0.505 nan 8.290 nan 0.000 0.462 93 L N 4.956 126.350 121.223 0.285 0.000 2.329 93 L HA 0.644 4.984 4.340 -0.000 0.000 0.279 93 L C -1.066 176.001 176.870 0.328 0.000 1.014 93 L CA -0.709 54.320 54.840 0.315 0.000 0.814 93 L CB 1.981 44.197 42.059 0.262 0.000 1.257 93 L HN 0.676 nan 8.230 nan 0.000 0.424 94 I N 2.945 123.692 120.570 0.295 0.000 2.466 94 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 94 I C -0.332 175.710 176.117 -0.126 0.000 1.026 94 I CA -0.629 60.731 61.300 0.099 0.000 1.078 94 I CB 2.069 40.098 38.000 0.049 0.000 1.249 94 I HN 0.510 nan 8.210 nan 0.000 0.429 95 K N 7.055 127.179 120.400 -0.461 0.000 2.211 95 K HA 0.532 4.852 4.320 -0.000 0.000 0.275 95 K C -0.809 175.492 176.600 -0.498 0.000 1.024 95 K CA -0.577 55.109 56.287 -1.002 0.000 0.887 95 K CB 0.999 32.737 32.500 -1.270 0.000 1.084 95 K HN 0.571 nan 8.250 nan 0.000 0.463 96 L N 4.600 125.553 121.223 -0.451 0.000 2.397 96 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 96 L C 1.700 178.443 176.870 -0.210 0.000 1.148 96 L CA -0.022 54.675 54.840 -0.240 0.000 0.825 96 L CB 0.892 42.850 42.059 -0.168 0.000 1.117 96 L HN 0.780 nan 8.230 nan 0.000 0.456 97 K N 1.555 121.873 120.400 -0.135 0.000 2.103 97 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 97 K C 0.562 177.111 176.600 -0.084 0.000 1.048 97 K CA 1.289 57.516 56.287 -0.100 0.000 0.930 97 K CB 0.245 32.705 32.500 -0.067 0.000 0.716 97 K HN 0.750 nan 8.250 nan 0.000 0.444 98 S N -1.124 114.532 115.700 -0.073 0.000 2.599 98 S HA 0.684 5.154 4.470 -0.000 0.000 0.287 98 S C -0.726 173.842 174.600 -0.052 0.000 1.105 98 S CA -0.878 57.291 58.200 -0.053 0.000 0.899 98 S CB 1.865 65.046 63.200 -0.032 0.000 1.100 98 S HN 0.260 nan 8.310 nan 0.000 0.482 99 A N 1.180 123.979 122.820 -0.036 0.000 2.462 99 A HA 0.677 4.997 4.320 -0.000 0.000 0.243 99 A C 0.771 178.351 177.584 -0.007 0.000 1.076 99 A CA -0.062 51.963 52.037 -0.021 0.000 0.773 99 A CB -0.575 18.424 19.000 -0.002 0.000 1.010 99 A HN 1.655 nan 8.150 nan 0.000 0.493 100 A N 1.687 124.510 122.820 0.004 0.000 2.386 100 A HA 0.510 4.830 4.320 -0.000 0.000 0.248 100 A C 0.814 178.409 177.584 0.019 0.000 1.082 100 A CA 0.436 52.483 52.037 0.017 0.000 0.789 100 A CB 0.032 19.051 19.000 0.032 0.000 1.025 100 A HN 1.849 nan 8.150 nan 0.000 0.490 101 S N 2.663 118.374 115.700 0.017 0.000 2.411 101 S HA 0.474 4.944 4.470 -0.000 0.000 0.294 101 S C -0.331 174.283 174.600 0.023 0.000 1.115 101 S CA -0.640 57.570 58.200 0.016 0.000 1.071 101 S CB -0.659 62.545 63.200 0.006 0.000 0.967 101 S HN 0.504 nan 8.310 nan 0.000 0.488 102 L N 5.225 126.465 121.223 0.029 0.000 2.331 102 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 102 L C 0.321 177.209 176.870 0.030 0.000 1.106 102 L CA -0.514 54.347 54.840 0.036 0.000 0.824 102 L CB 0.187 42.272 42.059 0.043 0.000 1.142 102 L HN 0.876 nan 8.230 nan 0.000 0.443 103 N N -0.410 118.309 118.700 0.032 0.000 3.439 103 N HA 0.128 4.868 4.740 -0.000 0.000 0.313 103 N C 0.239 175.768 175.510 0.032 0.000 1.598 103 N CA -0.392 52.674 53.050 0.027 0.000 0.830 103 N CB 0.635 39.133 38.487 0.019 0.000 1.849 103 N HN 0.216 nan 8.380 nan 0.000 0.598 104 S N -0.795 114.920 115.700 0.026 0.000 2.372 104 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 104 S C 1.371 175.988 174.600 0.028 0.000 1.044 104 S CA 1.786 60.001 58.200 0.026 0.000 1.050 104 S CB -0.287 62.925 63.200 0.019 0.000 0.901 104 S HN 0.538 nan 8.310 nan 0.000 0.447 105 R N -0.545 119.970 120.500 0.025 0.000 2.254 105 R HA 0.311 4.650 4.340 -0.000 0.000 0.195 105 R C -0.356 175.962 176.300 0.030 0.000 0.957 105 R CA 0.243 56.357 56.100 0.023 0.000 1.024 105 R CB 0.485 30.797 30.300 0.020 0.000 0.952 105 R HN 0.221 nan 8.270 nan 0.000 0.484 106 V N 0.748 120.685 119.914 0.040 0.000 2.380 106 V HA 0.734 4.854 4.120 -0.000 0.000 0.286 106 V C -0.752 175.382 176.094 0.068 0.000 1.015 106 V CA -0.780 61.553 62.300 0.054 0.000 0.834 106 V CB 1.298 33.151 31.823 0.050 0.000 1.009 106 V HN 0.209 nan 8.190 nan 0.000 0.428 107 A N 3.663 126.540 122.820 0.094 0.000 2.527 107 A HA 0.960 5.279 4.320 -0.000 0.000 0.293 107 A C -0.076 177.602 177.584 0.156 0.000 1.117 107 A CA -0.375 51.729 52.037 0.112 0.000 0.723 107 A CB 2.054 21.122 19.000 0.114 0.000 1.313 107 A HN 0.895 nan 8.150 nan 0.000 0.411 108 S N -0.114 115.662 115.700 0.126 0.000 2.693 108 S HA 0.734 5.204 4.470 -0.000 0.000 0.276 108 S C -0.259 174.396 174.600 0.091 0.000 1.192 108 S CA -0.348 57.925 58.200 0.122 0.000 0.994 108 S CB 1.026 64.278 63.200 0.088 0.000 1.012 108 S HN 1.243 nan 8.310 nan 0.000 0.550 109 I N 0.635 121.214 120.570 0.016 0.000 2.603 109 I HA 0.521 4.691 4.170 -0.000 0.000 0.300 109 I C -0.159 175.908 176.117 -0.082 0.000 1.017 109 I CA -0.242 60.968 61.300 -0.148 0.000 1.098 109 I CB 2.049 39.747 38.000 -0.503 0.000 1.279 109 I HN 0.778 nan 8.210 nan 0.000 0.437 110 S N 5.958 121.606 115.700 -0.086 0.000 2.601 110 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 110 S C -0.228 174.344 174.600 -0.047 0.000 1.305 110 S CA -0.581 57.591 58.200 -0.047 0.000 1.022 110 S CB 0.605 63.782 63.200 -0.037 0.000 0.940 110 S HN 0.471 nan 8.310 nan 0.000 0.525 111 L N 3.769 124.980 121.223 -0.020 0.000 2.395 111 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 111 L C -1.845 175.022 176.870 -0.006 0.000 1.133 111 L CA -1.924 52.914 54.840 -0.002 0.000 0.812 111 L CB 0.356 42.422 42.059 0.012 0.000 1.125 111 L HN 0.397 nan 8.230 nan 0.000 0.452 112 P HA 0.090 nan 4.420 nan 0.000 0.274 112 P C 0.102 177.400 177.300 -0.003 0.000 1.237 112 P CA -0.331 62.764 63.100 -0.009 0.000 0.793 112 P CB 0.946 32.641 31.700 -0.009 0.000 0.977 113 T N -2.755 111.791 114.554 -0.013 0.000 3.023 113 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 113 T C 0.772 175.464 174.700 -0.014 0.000 1.050 113 T CA 0.248 62.342 62.100 -0.011 0.000 1.088 113 T CB -0.295 68.566 68.868 -0.013 0.000 0.946 113 T HN 0.599 nan 8.240 nan 0.000 0.480 114 S N -0.315 115.371 115.700 -0.022 0.000 2.588 114 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 114 S C -0.376 174.198 174.600 -0.043 0.000 1.130 114 S CA -1.050 57.133 58.200 -0.029 0.000 0.855 114 S CB 0.989 64.170 63.200 -0.032 0.000 1.116 114 S HN 0.382 nan 8.310 nan 0.000 0.472 115 c N 2.004 120.574 118.600 -0.051 0.000 2.657 115 c HA 0.756 5.326 4.570 -0.000 0.000 0.404 115 c C 1.350 175.374 174.090 -0.109 0.000 1.291 115 c CA -0.167 56.114 56.329 -0.080 0.000 2.218 115 c CB -0.397 42.069 42.510 -0.074 0.000 2.687 115 c HN 1.048 nan 8.230 nan 0.000 0.634 116 A N 2.393 125.111 122.820 -0.170 0.000 2.316 116 A HA 0.618 4.938 4.320 -0.000 0.000 0.284 116 A C 0.392 177.867 177.584 -0.181 0.000 1.115 116 A CA -0.151 51.778 52.037 -0.180 0.000 0.812 116 A CB 0.353 19.211 19.000 -0.237 0.000 1.064 116 A HN 1.112 nan 8.150 nan 0.000 0.489 117 S N 1.124 116.745 115.700 -0.132 0.000 2.672 117 S HA 0.684 5.154 4.470 -0.000 0.000 0.276 117 S C 0.433 174.966 174.600 -0.112 0.000 1.207 117 S CA -0.143 57.993 58.200 -0.107 0.000 1.002 117 S CB 1.060 64.218 63.200 -0.070 0.000 0.998 117 S HN 1.920 nan 8.310 nan 0.000 0.542 118 A N 0.391 123.162 122.820 -0.081 0.000 2.531 118 A HA 0.500 4.820 4.320 -0.000 0.000 0.236 118 A C 1.535 179.083 177.584 -0.060 0.000 1.062 118 A CA 0.261 52.260 52.037 -0.063 0.000 0.760 118 A CB -1.451 17.529 19.000 -0.034 0.000 0.995 118 A HN 2.460 nan 8.150 nan 0.000 0.501 119 G N 1.336 110.100 108.800 -0.060 0.000 2.225 119 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 119 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 119 G C 0.527 175.392 174.900 -0.059 0.000 0.988 119 G CA 0.523 45.592 45.100 -0.053 0.000 0.625 119 G HN 1.282 nan 8.290 nan 0.000 0.527 120 T N 1.677 116.185 114.554 -0.076 0.000 2.888 120 T HA 0.442 4.792 4.350 -0.000 0.000 0.301 120 T C 0.366 175.023 174.700 -0.071 0.000 1.001 120 T CA 0.468 62.522 62.100 -0.077 0.000 1.147 120 T CB 1.325 70.130 68.868 -0.106 0.000 0.931 120 T HN 0.376 nan 8.240 nan 0.000 0.541 121 Q N 1.527 121.300 119.800 -0.046 0.000 2.261 121 Q HA 0.458 4.798 4.340 -0.000 0.000 0.252 121 Q C -0.755 175.230 176.000 -0.024 0.000 0.915 121 Q CA -0.058 55.729 55.803 -0.027 0.000 0.915 121 Q CB 0.666 29.404 28.738 0.000 0.000 1.204 121 Q HN 0.780 nan 8.270 nan 0.000 0.421 122 c N 1.936 120.525 118.600 -0.019 0.000 2.848 122 c HA 0.688 5.258 4.570 -0.000 0.000 0.317 122 c C -1.139 172.964 174.090 0.022 0.000 1.260 122 c CA -0.973 55.347 56.329 -0.014 0.000 1.656 122 c CB 1.279 43.760 42.510 -0.049 0.000 2.174 122 c HN 0.775 nan 8.230 nan 0.000 0.479 123 L N 2.248 123.491 121.223 0.035 0.000 2.313 123 L HA 0.739 5.079 4.340 -0.000 0.000 0.283 123 L C -0.865 176.027 176.870 0.037 0.000 1.013 123 L CA -0.005 54.870 54.840 0.059 0.000 0.816 123 L CB 0.492 42.608 42.059 0.094 0.000 1.236 123 L HN 0.583 nan 8.230 nan 0.000 0.419 124 I N 4.191 124.769 120.570 0.014 0.000 2.474 124 I HA 0.660 4.830 4.170 -0.000 0.000 0.294 124 I C -0.315 175.775 176.117 -0.044 0.000 1.005 124 I CA -0.358 60.945 61.300 0.004 0.000 1.113 124 I CB 1.989 39.997 38.000 0.013 0.000 1.289 124 I HN 0.734 nan 8.210 nan 0.000 0.436 125 S N 3.227 118.895 115.700 -0.053 0.000 2.588 125 S HA 1.005 5.475 4.470 -0.000 0.000 0.275 125 S C -0.563 173.921 174.600 -0.195 0.000 1.130 125 S CA -0.668 57.423 58.200 -0.182 0.000 0.855 125 S CB 2.465 65.520 63.200 -0.241 0.000 1.116 125 S HN 1.131 nan 8.310 nan 0.000 0.472 126 G N -0.180 108.416 108.800 -0.340 0.000 2.322 126 G HA2 0.407 4.367 3.960 -0.000 0.000 0.295 126 G HA3 0.407 4.367 3.960 -0.000 0.000 0.295 126 G C -1.472 173.188 174.900 -0.399 0.000 1.369 126 G CA -0.756 44.164 45.100 -0.300 0.000 0.821 126 G HN 0.645 nan 8.290 nan 0.000 0.536 127 W N 1.203 122.449 121.300 -0.090 0.000 2.926 127 W HA 0.405 5.064 4.660 -0.001 0.000 0.419 127 W C 1.021 177.583 176.519 0.072 0.000 0.993 127 W CA -0.179 57.072 57.345 -0.157 0.000 2.025 127 W CB 0.853 29.971 29.460 -0.571 0.000 1.152 127 W HN 0.797 nan 8.180 nan 0.000 0.659 128 G N 1.200 110.198 108.800 0.329 0.000 2.653 128 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.265 128 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.265 128 G C 0.059 175.100 174.900 0.234 0.000 1.237 128 G CA -0.399 44.943 45.100 0.404 0.000 0.946 128 G HN -0.050 nan 8.290 nan 0.000 0.522 129 N N -0.753 117.976 118.700 0.048 0.000 2.356 129 N HA -0.024 4.716 4.740 -0.000 0.000 0.252 129 N C 1.514 176.948 175.510 -0.127 0.000 1.241 129 N CA 0.818 53.666 53.050 -0.336 0.000 0.861 129 N CB 0.917 39.188 38.487 -0.359 0.000 1.075 129 N HN 0.487 nan 8.380 nan 0.000 0.461 130 T N -0.425 114.045 114.554 -0.139 0.000 3.069 130 T HA 0.236 4.586 4.350 -0.000 0.000 0.252 130 T C 0.356 175.021 174.700 -0.059 0.000 1.053 130 T CA 0.165 62.226 62.100 -0.065 0.000 0.964 130 T CB 0.121 68.966 68.868 -0.039 0.000 1.005 130 T HN 0.324 nan 8.240 nan 0.000 0.532 131 K N 0.690 121.040 120.400 -0.083 0.000 2.259 131 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 131 K C 0.347 176.924 176.600 -0.039 0.000 0.942 131 K CA -0.606 55.648 56.287 -0.055 0.000 0.816 131 K CB 2.119 34.582 32.500 -0.061 0.000 1.155 131 K HN -0.071 nan 8.250 nan 0.000 0.428 132 S N 0.328 116.018 115.700 -0.018 0.000 2.336 132 S HA -0.065 4.405 4.470 -0.000 0.000 0.216 132 S C 0.545 175.144 174.600 -0.003 0.000 1.032 132 S CA 0.552 58.750 58.200 -0.003 0.000 0.973 132 S CB 0.118 63.321 63.200 0.004 0.000 0.888 132 S HN 0.694 nan 8.310 nan 0.000 0.455 133 S N 1.238 116.935 115.700 -0.006 0.000 2.474 133 S HA 0.724 5.194 4.470 -0.000 0.000 0.320 133 S C 0.209 174.802 174.600 -0.012 0.000 1.067 133 S CA -0.337 57.861 58.200 -0.004 0.000 1.127 133 S CB 0.781 63.982 63.200 0.000 0.000 0.971 133 S HN 0.800 nan 8.310 nan 0.000 0.472 134 G N 2.088 110.879 108.800 -0.014 0.000 2.462 134 G HA2 0.175 4.135 3.960 -0.000 0.000 0.685 134 G HA3 0.175 4.135 3.960 -0.000 0.000 0.685 134 G C -0.894 173.976 174.900 -0.050 0.000 1.295 134 G CA -0.830 44.258 45.100 -0.020 0.000 0.941 134 G HN 0.855 nan 8.290 nan 0.000 0.554 135 T N -0.160 114.361 114.554 -0.056 0.000 2.848 135 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 135 T C -0.390 174.233 174.700 -0.128 0.000 0.995 135 T CA 0.093 62.112 62.100 -0.135 0.000 0.970 135 T CB 1.729 70.559 68.868 -0.062 0.000 0.976 135 T HN 1.512 nan 8.240 nan 0.000 0.441 136 S N 2.350 117.896 115.700 -0.257 0.000 2.680 136 S HA 0.488 4.958 4.470 -0.000 0.000 0.262 136 S C -1.726 172.750 174.600 -0.207 0.000 1.138 136 S CA -0.640 57.480 58.200 -0.134 0.000 1.072 136 S CB 0.242 63.403 63.200 -0.065 0.000 1.097 136 S HN 0.548 nan 8.310 nan 0.000 0.468 137 Y N 4.758 125.096 120.300 0.063 0.000 2.320 137 Y HA 0.515 5.065 4.550 -0.000 0.000 0.334 137 Y C -1.546 174.400 175.900 0.077 0.000 1.055 137 Y CA -1.556 56.594 58.100 0.083 0.000 1.143 137 Y CB 0.896 39.415 38.460 0.098 0.000 1.193 137 Y HN 0.492 nan 8.280 nan 0.000 0.477 138 P HA 0.193 nan 4.420 nan 0.000 0.278 138 P C -0.375 177.050 177.300 0.208 0.000 1.258 138 P CA -0.298 62.906 63.100 0.174 0.000 0.811 138 P CB 1.754 33.533 31.700 0.131 0.000 1.063 139 D N -0.671 119.825 120.400 0.161 0.000 2.201 139 D HA -0.000 4.640 4.640 -0.000 0.000 0.209 139 D C 0.799 177.242 176.300 0.239 0.000 0.961 139 D CA 0.988 55.072 54.000 0.140 0.000 0.861 139 D CB 0.094 40.949 40.800 0.092 0.000 0.997 139 D HN 0.284 nan 8.370 nan 0.000 0.486 140 V N -0.521 119.532 119.914 0.231 0.000 2.966 140 V HA 0.450 4.569 4.120 -0.000 0.000 0.317 140 V C 0.006 176.158 176.094 0.097 0.000 1.070 140 V CA -1.225 61.222 62.300 0.245 0.000 1.008 140 V CB 1.790 33.681 31.823 0.114 0.000 1.070 140 V HN -0.089 nan 8.190 nan 0.000 0.457 141 L N 3.140 124.314 121.223 -0.081 0.000 2.453 141 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 141 L C 0.162 176.769 176.870 -0.437 0.000 1.182 141 L CA 0.622 55.043 54.840 -0.698 0.000 0.858 141 L CB 0.001 41.598 42.059 -0.770 0.000 1.120 141 L HN 0.760 nan 8.230 nan 0.000 0.474 142 K N 4.106 124.216 120.400 -0.483 0.000 2.203 142 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 142 K C -1.120 175.214 176.600 -0.444 0.000 0.944 142 K CA -0.446 55.619 56.287 -0.370 0.000 0.829 142 K CB 1.715 34.072 32.500 -0.238 0.000 1.125 142 K HN 0.595 nan 8.250 nan 0.000 0.430 143 c N 1.769 120.005 118.600 -0.607 0.000 2.707 143 c HA 0.689 5.259 4.570 -0.000 0.000 0.313 143 c C -0.952 172.775 174.090 -0.605 0.000 1.209 143 c CA -0.806 55.106 56.329 -0.696 0.000 1.635 143 c CB 1.239 43.135 42.510 -1.023 0.000 2.206 143 c HN 0.760 nan 8.230 nan 0.000 0.485 144 L N 2.668 123.758 121.223 -0.222 0.000 2.493 144 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 144 L C -1.122 175.834 176.870 0.143 0.000 0.954 144 L CA -0.252 54.609 54.840 0.035 0.000 0.844 144 L CB 1.215 43.305 42.059 0.052 0.000 1.302 144 L HN 0.606 nan 8.230 nan 0.000 0.405 145 K N 3.858 124.408 120.400 0.251 0.000 2.201 145 K HA 0.898 5.218 4.320 -0.000 0.000 0.278 145 K C -0.811 175.933 176.600 0.241 0.000 1.027 145 K CA 0.107 56.516 56.287 0.205 0.000 0.909 145 K CB 1.747 34.361 32.500 0.189 0.000 1.062 145 K HN 0.757 nan 8.250 nan 0.000 0.465 146 A N 3.881 126.774 122.820 0.123 0.000 2.547 146 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 146 A C -2.856 174.673 177.584 -0.091 0.000 1.056 146 A CA -1.564 50.478 52.037 0.010 0.000 0.688 146 A CB 1.332 20.346 19.000 0.024 0.000 1.282 146 A HN 0.480 nan 8.150 nan 0.000 0.400 147 P HA 0.542 nan 4.420 nan 0.000 0.287 147 P C -0.629 176.606 177.300 -0.108 0.000 1.270 147 P CA -0.403 62.615 63.100 -0.137 0.000 0.844 147 P CB 0.899 32.508 31.700 -0.151 0.000 1.068 148 I N 2.106 122.632 120.570 -0.073 0.000 2.496 148 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 148 I C 0.880 176.989 176.117 -0.014 0.000 1.080 148 I CA -0.298 60.991 61.300 -0.018 0.000 1.404 148 I CB 0.103 38.011 38.000 -0.153 0.000 1.403 148 I HN 0.089 nan 8.210 nan 0.000 0.539 149 L N 5.129 126.379 121.223 0.045 0.000 2.439 149 L HA 0.337 4.676 4.340 -0.000 0.000 0.259 149 L C 0.765 177.656 176.870 0.035 0.000 1.129 149 L CA -0.656 54.198 54.840 0.024 0.000 0.803 149 L CB 1.063 43.144 42.059 0.036 0.000 1.161 149 L HN 0.661 nan 8.230 nan 0.000 0.462 150 S N -1.304 114.408 115.700 0.020 0.000 2.584 150 S HA -0.004 4.466 4.470 -0.000 0.000 0.270 150 S C 0.660 175.288 174.600 0.046 0.000 1.346 150 S CA -0.660 57.553 58.200 0.021 0.000 1.018 150 S CB 1.128 64.335 63.200 0.012 0.000 0.899 150 S HN 0.643 nan 8.310 nan 0.000 0.542 151 D N 1.078 121.505 120.400 0.046 0.000 2.149 151 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 151 D C 2.092 178.426 176.300 0.056 0.000 0.990 151 D CA 1.705 55.742 54.000 0.062 0.000 0.839 151 D CB -0.208 40.622 40.800 0.049 0.000 0.948 151 D HN 0.664 nan 8.370 nan 0.000 0.460 152 S N -0.293 115.430 115.700 0.039 0.000 2.368 152 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 152 S C 2.147 176.766 174.600 0.032 0.000 1.030 152 S CA 1.742 59.961 58.200 0.032 0.000 0.999 152 S CB -0.042 63.171 63.200 0.021 0.000 0.844 152 S HN 0.058 nan 8.310 nan 0.000 0.459 153 S N 0.110 115.827 115.700 0.030 0.000 2.387 153 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 153 S C 2.120 176.741 174.600 0.035 0.000 1.026 153 S CA 0.954 59.167 58.200 0.022 0.000 0.972 153 S CB -0.897 62.313 63.200 0.016 0.000 0.814 153 S HN 0.776 nan 8.310 nan 0.000 0.477 154 c N 2.052 120.692 118.600 0.067 0.000 2.413 154 c HA -0.065 4.504 4.570 -0.000 0.000 0.276 154 c C 2.516 176.691 174.090 0.141 0.000 1.236 154 c CA 1.144 57.542 56.329 0.116 0.000 1.735 154 c CB -1.040 41.545 42.510 0.126 0.000 2.031 154 c HN 0.516 nan 8.230 nan 0.000 0.474 155 K N 0.426 120.891 120.400 0.107 0.000 2.097 155 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 155 K C 2.289 178.935 176.600 0.076 0.000 1.050 155 K CA 1.736 58.087 56.287 0.107 0.000 0.938 155 K CB -0.165 32.383 32.500 0.080 0.000 0.718 155 K HN 0.446 nan 8.250 nan 0.000 0.442 156 S N 0.495 116.218 115.700 0.039 0.000 2.382 156 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 156 S C 2.012 176.591 174.600 -0.036 0.000 1.027 156 S CA 1.193 59.396 58.200 0.006 0.000 0.991 156 S CB -0.158 63.040 63.200 -0.003 0.000 0.823 156 S HN 0.443 nan 8.310 nan 0.000 0.469 157 A N -0.074 122.697 122.820 -0.082 0.000 1.930 157 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 157 A C 0.546 177.863 177.584 -0.446 0.000 1.175 157 A CA 0.903 52.760 52.037 -0.299 0.000 0.627 157 A CB -0.284 18.478 19.000 -0.398 0.000 0.815 157 A HN 0.578 nan 8.150 nan 0.000 0.443 158 Y N 0.027 120.363 120.300 0.060 0.000 2.511 158 Y HA 0.284 4.833 4.550 -0.001 0.000 0.356 158 Y C -2.579 173.382 175.900 0.102 0.000 1.002 158 Y CA -2.627 55.542 58.100 0.114 0.000 1.127 158 Y CB 0.789 39.357 38.460 0.181 0.000 1.137 158 Y HN 0.146 nan 8.280 nan 0.000 0.652 159 P HA 0.035 nan 4.420 nan 0.000 0.264 159 P C 1.082 178.455 177.300 0.121 0.000 1.193 159 P CA 1.396 64.566 63.100 0.117 0.000 0.763 159 P CB 1.101 32.842 31.700 0.067 0.000 0.810 160 G N 3.220 112.081 108.800 0.102 0.000 2.189 160 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 160 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 160 G C 0.795 175.744 174.900 0.081 0.000 0.975 160 G CA 0.316 45.461 45.100 0.075 0.000 0.644 160 G HN 0.592 nan 8.290 nan 0.000 0.537 161 Q N -0.767 119.118 119.800 0.141 0.000 2.319 161 Q HA 0.312 4.652 4.340 -0.000 0.000 0.209 161 Q C 0.627 176.750 176.000 0.204 0.000 0.884 161 Q CA 0.006 55.895 55.803 0.144 0.000 0.938 161 Q CB 0.799 29.663 28.738 0.210 0.000 1.098 161 Q HN 0.512 nan 8.270 nan 0.000 0.517 162 I N 2.524 123.212 120.570 0.196 0.000 2.304 162 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 162 I C 0.867 177.058 176.117 0.123 0.000 1.018 162 I CA 0.075 61.482 61.300 0.178 0.000 1.260 162 I CB 0.693 38.792 38.000 0.165 0.000 1.390 162 I HN 0.026 nan 8.210 nan 0.000 0.475 163 T N 1.499 116.124 114.554 0.119 0.000 2.897 163 T HA 0.247 4.597 4.350 -0.000 0.000 0.278 163 T C 1.266 176.017 174.700 0.084 0.000 0.981 163 T CA -0.181 61.968 62.100 0.082 0.000 0.973 163 T CB 1.256 70.163 68.868 0.065 0.000 1.092 163 T HN 0.573 nan 8.240 nan 0.000 0.543 164 S N 0.254 115.989 115.700 0.058 0.000 2.507 164 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 164 S C 1.033 175.673 174.600 0.066 0.000 0.988 164 S CA 0.315 58.545 58.200 0.050 0.000 0.944 164 S CB -0.635 62.575 63.200 0.016 0.000 0.762 164 S HN 0.715 nan 8.310 nan 0.000 0.526 165 N N 0.816 119.569 118.700 0.089 0.000 2.251 165 N HA 0.380 5.120 4.740 -0.000 0.000 0.217 165 N C -0.428 175.205 175.510 0.205 0.000 1.124 165 N CA 0.220 53.357 53.050 0.145 0.000 0.843 165 N CB 0.292 38.888 38.487 0.181 0.000 1.024 165 N HN 0.527 nan 8.380 nan 0.000 0.501 166 M N 0.256 119.962 119.600 0.176 0.000 2.619 166 M HA 0.501 4.981 4.480 -0.000 0.000 0.297 166 M C -1.230 175.197 176.300 0.211 0.000 1.229 166 M CA -1.045 54.332 55.300 0.130 0.000 0.860 166 M CB 2.532 35.183 32.600 0.086 0.000 1.741 166 M HN -0.038 nan 8.290 nan 0.000 0.462 167 F N -1.083 118.912 119.950 0.074 0.000 2.631 167 F HA 0.793 5.319 4.527 -0.001 0.000 0.308 167 F C -1.643 174.210 175.800 0.089 0.000 1.097 167 F CA -1.303 56.738 58.000 0.068 0.000 0.952 167 F CB 0.781 39.818 39.000 0.062 0.000 1.307 167 F HN 0.491 nan 8.300 nan 0.000 0.450 168 c N 2.511 121.265 118.600 0.255 0.000 2.358 168 c HA 0.967 5.537 4.570 -0.000 0.000 0.342 168 c C 0.194 174.480 174.090 0.327 0.000 1.234 168 c CA 0.059 56.492 56.329 0.173 0.000 1.969 168 c CB 0.303 42.889 42.510 0.127 0.000 2.346 168 c HN 1.086 nan 8.230 nan 0.000 0.525 169 A N 2.331 125.329 122.820 0.296 0.000 2.515 169 A HA 0.989 5.309 4.320 -0.000 0.000 0.298 169 A C -0.122 177.527 177.584 0.109 0.000 1.059 169 A CA 0.389 52.523 52.037 0.161 0.000 0.698 169 A CB 1.313 20.334 19.000 0.035 0.000 1.289 169 A HN 2.067 nan 8.150 nan 0.000 0.404 170 G N -0.324 108.413 108.800 -0.105 0.000 2.236 170 G HA2 0.360 4.320 3.960 -0.000 0.000 0.231 170 G HA3 0.360 4.320 3.960 -0.000 0.000 0.231 170 G C -1.726 172.849 174.900 -0.542 0.000 1.334 170 G CA -0.359 44.637 45.100 -0.173 0.000 1.137 170 G HN 1.286 nan 8.290 nan 0.000 0.482 171 Y N 0.219 120.555 120.300 0.060 0.000 2.373 171 Y HA 0.578 5.129 4.550 0.001 0.000 0.336 171 Y C 1.318 177.236 175.900 0.030 0.000 0.979 171 Y CA -0.844 57.280 58.100 0.041 0.000 1.080 171 Y CB 1.896 40.378 38.460 0.037 0.000 1.190 171 Y HN 0.420 nan 8.280 nan 0.000 0.446 172 L N 1.939 123.236 121.223 0.124 0.000 2.275 172 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 172 L C 2.169 179.084 176.870 0.075 0.000 1.119 172 L CA 1.078 55.961 54.840 0.071 0.000 0.790 172 L CB -0.037 42.042 42.059 0.033 0.000 0.919 172 L HN 0.726 nan 8.230 nan 0.000 0.443 173 E N 1.079 121.345 120.200 0.110 0.000 2.482 173 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 173 E C 0.984 177.621 176.600 0.062 0.000 1.047 173 E CA 0.796 57.240 56.400 0.073 0.000 0.869 173 E CB -0.137 29.604 29.700 0.068 0.000 0.836 173 E HN 0.328 nan 8.360 nan 0.000 0.520 174 G N 0.101 108.955 108.800 0.091 0.000 2.782 174 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.228 174 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.228 174 G C 0.762 175.683 174.900 0.036 0.000 1.372 174 G CA 0.583 45.723 45.100 0.068 0.000 0.862 174 G HN 1.041 nan 8.290 nan 0.000 0.547 175 G N -1.528 107.286 108.800 0.022 0.000 2.184 175 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.264 175 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.264 175 G C 0.227 175.111 174.900 -0.027 0.000 0.975 175 G CA 1.736 46.830 45.100 -0.010 0.000 0.642 175 G HN 1.449 nan 8.290 nan 0.000 0.536 176 K N 0.150 120.550 120.400 0.001 0.000 2.615 176 K HA 0.558 4.878 4.320 -0.000 0.000 0.249 176 K C -1.527 175.178 176.600 0.176 0.000 0.977 176 K CA -0.771 55.527 56.287 0.018 0.000 0.833 176 K CB 2.247 34.623 32.500 -0.206 0.000 1.208 176 K HN 0.148 nan 8.250 nan 0.000 0.443 177 D N 0.375 120.858 120.400 0.139 0.000 2.769 177 D HA 0.157 4.797 4.640 -0.000 0.000 0.309 177 D C -0.998 175.378 176.300 0.126 0.000 1.315 177 D CA -0.243 53.854 54.000 0.163 0.000 0.780 177 D CB 1.502 42.377 40.800 0.124 0.000 1.312 177 D HN 0.380 nan 8.370 nan 0.000 0.437 178 S N -0.548 115.240 115.700 0.146 0.000 2.707 178 S HA 0.803 5.273 4.470 -0.000 0.000 0.276 178 S C 0.024 174.676 174.600 0.086 0.000 1.179 178 S CA -0.459 57.815 58.200 0.124 0.000 0.992 178 S CB 1.536 64.843 63.200 0.179 0.000 1.030 178 S HN 0.739 nan 8.310 nan 0.000 0.554 179 c N -0.474 118.184 118.600 0.096 0.000 3.293 179 c HA 0.434 5.004 4.570 -0.000 0.000 0.362 179 c C -1.162 173.017 174.090 0.149 0.000 1.539 179 c CA -0.559 55.827 56.329 0.095 0.000 1.201 179 c CB 0.771 43.319 42.510 0.063 0.000 1.770 179 c HN 1.033 nan 8.230 nan 0.000 0.440 180 Q N 0.744 120.641 119.800 0.161 0.000 2.283 180 Q HA 0.350 4.690 4.340 -0.000 0.000 0.301 180 Q C 1.118 177.326 176.000 0.346 0.000 1.063 180 Q CA 1.709 57.654 55.803 0.238 0.000 0.952 180 Q CB 0.271 29.155 28.738 0.245 0.000 1.166 180 Q HN 1.401 nan 8.270 nan 0.000 0.381 181 G N 2.721 111.727 108.800 0.344 0.000 2.254 181 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.225 181 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.225 181 G C 0.415 175.555 174.900 0.400 0.000 1.003 181 G CA 0.157 45.511 45.100 0.423 0.000 0.622 181 G HN 0.684 nan 8.290 nan 0.000 0.507 182 D N 1.158 121.732 120.400 0.290 0.000 2.333 182 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 182 D C 1.319 177.731 176.300 0.187 0.000 0.984 182 D CA 0.710 54.849 54.000 0.230 0.000 0.873 182 D CB 0.099 40.998 40.800 0.166 0.000 0.935 182 D HN 0.358 nan 8.370 nan 0.000 0.521 183 S N -0.255 115.554 115.700 0.182 0.000 2.599 183 S HA 0.220 4.690 4.470 -0.000 0.000 0.303 183 S C 1.586 176.208 174.600 0.035 0.000 1.267 183 S CA 0.937 59.219 58.200 0.137 0.000 1.055 183 S CB 0.674 63.991 63.200 0.195 0.000 0.790 183 S HN 0.502 nan 8.310 nan 0.000 0.500 184 G N 2.194 111.003 108.800 0.015 0.000 2.205 184 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.261 184 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.261 184 G C 0.441 175.378 174.900 0.061 0.000 0.980 184 G CA 0.075 45.170 45.100 -0.009 0.000 0.632 184 G HN 1.138 nan 8.290 nan 0.000 0.533 185 G N 0.582 109.443 108.800 0.103 0.000 2.616 185 G HA2 0.623 4.583 3.960 -0.000 0.000 0.268 185 G HA3 0.623 4.583 3.960 -0.000 0.000 0.268 185 G C -1.909 173.077 174.900 0.144 0.000 1.213 185 G CA -0.317 44.859 45.100 0.128 0.000 0.926 185 G HN 0.337 nan 8.290 nan 0.000 0.523 186 P HA 0.313 nan 4.420 nan 0.000 0.282 186 P C -0.794 176.576 177.300 0.116 0.000 1.249 186 P CA -0.376 62.820 63.100 0.160 0.000 0.806 186 P CB 1.798 33.667 31.700 0.283 0.000 0.984 187 V N 3.393 123.352 119.914 0.075 0.000 2.357 187 V HA 0.211 4.331 4.120 -0.000 0.000 0.281 187 V C 0.200 176.305 176.094 0.017 0.000 1.015 187 V CA -0.645 61.662 62.300 0.010 0.000 0.827 187 V CB 1.669 33.457 31.823 -0.059 0.000 1.018 187 V HN 0.268 nan 8.190 nan 0.000 0.432 188 V N 3.880 123.800 119.914 0.010 0.000 2.459 188 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 188 V C -0.226 175.853 176.094 -0.025 0.000 1.029 188 V CA -0.290 61.989 62.300 -0.035 0.000 0.874 188 V CB 1.791 33.571 31.823 -0.071 0.000 0.985 188 V HN 0.970 nan 8.190 nan 0.000 0.438 189 c N 2.702 121.272 118.600 -0.049 0.000 2.397 189 c HA 0.501 5.071 4.570 -0.000 0.000 0.325 189 c C 0.688 174.750 174.090 -0.047 0.000 1.201 189 c CA -0.961 55.338 56.329 -0.049 0.000 1.377 189 c CB 0.501 42.963 42.510 -0.080 0.000 2.038 189 c HN 1.035 nan 8.230 nan 0.000 0.457 190 S N 1.200 116.882 115.700 -0.030 0.000 3.550 190 S HA -0.103 4.367 4.470 -0.000 0.000 0.372 190 S C 1.229 175.811 174.600 -0.030 0.000 0.966 190 S CA 1.328 59.513 58.200 -0.025 0.000 1.229 190 S CB -1.638 61.544 63.200 -0.030 0.000 0.917 190 S HN 2.559 nan 8.310 nan 0.000 0.496 191 G N -0.463 108.318 108.800 -0.032 0.000 2.166 191 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 191 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 191 G C -0.110 174.739 174.900 -0.084 0.000 0.986 191 G CA 0.859 45.930 45.100 -0.048 0.000 0.683 191 G HN 0.674 nan 8.290 nan 0.000 0.527 192 K N -0.643 119.706 120.400 -0.086 0.000 2.375 192 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 192 K C -0.512 176.028 176.600 -0.100 0.000 0.942 192 K CA -1.341 54.893 56.287 -0.089 0.000 0.806 192 K CB 2.317 34.782 32.500 -0.057 0.000 1.227 192 K HN 0.218 nan 8.250 nan 0.000 0.430 193 L N 3.415 124.580 121.223 -0.097 0.000 2.433 193 L HA 0.053 4.393 4.340 -0.000 0.000 0.284 193 L C 0.959 177.834 176.870 0.010 0.000 1.120 193 L CA 0.725 55.528 54.840 -0.062 0.000 0.879 193 L CB 0.256 42.283 42.059 -0.053 0.000 1.232 193 L HN 0.447 nan 8.230 nan 0.000 0.454 194 Q N 3.603 123.418 119.800 0.024 0.000 2.373 194 Q HA 0.373 4.713 4.340 -0.000 0.000 0.210 194 Q C 0.563 176.715 176.000 0.253 0.000 0.913 194 Q CA 0.720 56.554 55.803 0.052 0.000 0.911 194 Q CB 0.979 29.664 28.738 -0.088 0.000 1.040 194 Q HN 0.796 nan 8.270 nan 0.000 0.521 195 G N 0.039 109.011 108.800 0.286 0.000 2.694 195 G HA2 0.664 4.624 3.960 -0.000 0.000 0.290 195 G HA3 0.664 4.624 3.960 -0.000 0.000 0.290 195 G C -1.348 173.675 174.900 0.204 0.000 1.386 195 G CA -0.612 44.706 45.100 0.364 0.000 0.872 195 G HN 0.018 nan 8.290 nan 0.000 0.475 196 I N 0.652 121.343 120.570 0.201 0.000 2.466 196 I HA 0.269 4.438 4.170 -0.000 0.000 0.289 196 I C -0.010 176.252 176.117 0.242 0.000 1.026 196 I CA -1.090 60.315 61.300 0.174 0.000 1.078 196 I CB 2.316 40.377 38.000 0.102 0.000 1.249 196 I HN 0.125 nan 8.210 nan 0.000 0.429 197 V N 5.087 125.161 119.914 0.266 0.000 2.493 197 V HA -0.030 4.090 4.120 -0.000 0.000 0.292 197 V C 0.856 176.994 176.094 0.074 0.000 1.016 197 V CA 0.776 63.196 62.300 0.201 0.000 1.097 197 V CB 0.750 32.697 31.823 0.207 0.000 0.947 197 V HN 0.989 nan 8.190 nan 0.000 0.479 198 S N 5.205 120.844 115.700 -0.101 0.000 3.142 198 S HA 0.362 4.832 4.470 -0.000 0.000 0.223 198 S C 0.028 174.741 174.600 0.188 0.000 0.939 198 S CA 0.059 58.341 58.200 0.137 0.000 0.826 198 S CB 0.513 63.779 63.200 0.109 0.000 0.823 198 S HN 0.876 nan 8.310 nan 0.000 0.612 199 W N -0.139 121.006 121.300 -0.258 0.000 2.874 199 W HA 0.642 5.302 4.660 0.000 0.000 0.403 199 W C -0.507 175.836 176.519 -0.294 0.000 1.144 199 W CA -0.481 56.718 57.345 -0.244 0.000 1.175 199 W CB 0.345 29.652 29.460 -0.255 0.000 1.483 199 W HN 0.617 nan 8.180 nan 0.000 0.591 200 G N -0.078 108.770 108.800 0.079 0.000 2.368 200 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 200 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 200 G C -2.034 173.018 174.900 0.254 0.000 1.467 200 G CA -0.571 44.489 45.100 -0.067 0.000 0.804 200 G HN 0.612 nan 8.290 nan 0.000 0.535 201 S N 0.346 116.244 115.700 0.330 0.000 2.415 201 S HA 0.592 5.062 4.470 -0.000 0.000 0.313 201 S C 1.047 175.749 174.600 0.171 0.000 1.067 201 S CA 1.446 59.822 58.200 0.293 0.000 1.099 201 S CB -0.461 62.962 63.200 0.372 0.000 0.991 201 S HN 2.517 nan 8.310 nan 0.000 0.491 202 G N 3.671 112.548 108.800 0.128 0.000 2.562 202 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.250 202 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.250 202 G C -0.454 174.495 174.900 0.081 0.000 1.269 202 G CA -0.194 44.959 45.100 0.087 0.000 0.919 202 G HN 1.187 nan 8.290 nan 0.000 0.574 203 c N -0.625 118.013 118.600 0.063 0.000 2.608 203 c HA 0.849 5.419 4.570 -0.000 0.000 0.325 203 c C 1.120 175.241 174.090 0.052 0.000 1.147 203 c CA 0.720 57.083 56.329 0.057 0.000 1.359 203 c CB 0.555 43.093 42.510 0.046 0.000 1.912 203 c HN 2.734 nan 8.230 nan 0.000 0.466 204 A N 1.887 124.745 122.820 0.063 0.000 2.826 204 A HA -0.184 4.136 4.320 -0.000 0.000 0.274 204 A C 0.302 177.917 177.584 0.053 0.000 1.443 204 A CA 1.031 53.106 52.037 0.065 0.000 0.833 204 A CB -1.432 17.596 19.000 0.046 0.000 1.023 204 A HN 0.856 nan 8.150 nan 0.000 0.600 205 Q N -0.139 119.692 119.800 0.052 0.000 2.299 205 Q HA 0.325 4.665 4.340 -0.000 0.000 0.246 205 Q C 0.405 176.425 176.000 0.033 0.000 0.935 205 Q CA -0.140 55.686 55.803 0.038 0.000 0.887 205 Q CB 0.851 29.612 28.738 0.039 0.000 1.223 205 Q HN 0.614 nan 8.270 nan 0.000 0.439 206 K N 2.292 122.705 120.400 0.021 0.000 2.448 206 K HA -0.087 4.233 4.320 -0.000 0.000 0.278 206 K C -0.036 176.559 176.600 -0.008 0.000 1.009 206 K CA 0.162 56.458 56.287 0.016 0.000 0.995 206 K CB 0.264 32.770 32.500 0.011 0.000 0.917 206 K HN 0.499 nan 8.250 nan 0.000 0.481 207 N N 2.062 120.754 118.700 -0.014 0.000 2.800 207 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 207 N C -1.330 174.100 175.510 -0.134 0.000 1.078 207 N CA 1.035 54.048 53.050 -0.061 0.000 0.804 207 N CB -0.454 37.994 38.487 -0.065 0.000 1.135 207 N HN 0.566 nan 8.380 nan 0.000 0.565 208 K N 0.025 120.376 120.400 -0.081 0.000 2.752 208 K HA 0.319 4.639 4.320 -0.000 0.000 0.199 208 K C -2.425 174.213 176.600 0.062 0.000 1.069 208 K CA -1.061 55.164 56.287 -0.104 0.000 1.033 208 K CB 2.392 34.881 32.500 -0.018 0.000 1.229 208 K HN 0.091 nan 8.250 nan 0.000 0.572 209 P HA 0.127 nan 4.420 nan 0.000 0.276 209 P C 0.397 177.743 177.300 0.077 0.000 1.261 209 P CA -0.221 62.944 63.100 0.108 0.000 0.800 209 P CB 0.878 32.633 31.700 0.092 0.000 1.066 210 G N -0.481 108.328 108.800 0.015 0.000 2.527 210 G HA2 0.442 4.402 3.960 -0.000 0.000 0.248 210 G HA3 0.442 4.402 3.960 -0.000 0.000 0.248 210 G C -0.688 173.870 174.900 -0.572 0.000 1.231 210 G CA -0.401 44.521 45.100 -0.297 0.000 0.838 210 G HN 0.338 nan 8.290 nan 0.000 0.570 211 V N 1.348 120.584 119.914 -1.130 0.000 2.495 211 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 211 V C -1.088 174.231 176.094 -1.292 0.000 1.031 211 V CA -0.694 60.873 62.300 -1.222 0.000 0.871 211 V CB 0.964 31.650 31.823 -1.895 0.000 0.988 211 V HN 0.641 nan 8.190 nan 0.000 0.432 212 Y N 0.648 120.529 120.300 -0.699 0.000 2.462 212 Y HA 0.494 5.044 4.550 -0.000 0.000 0.346 212 Y C 0.747 176.339 175.900 -0.513 0.000 0.976 212 Y CA -0.899 56.800 58.100 -0.668 0.000 1.044 212 Y CB 1.954 39.718 38.460 -1.159 0.000 1.230 212 Y HN 0.552 nan 8.280 nan 0.000 0.455 213 T N 2.702 117.226 114.554 -0.051 0.000 2.853 213 T HA 0.047 4.397 4.350 -0.000 0.000 0.298 213 T C 0.053 174.897 174.700 0.240 0.000 0.978 213 T CA -0.433 61.720 62.100 0.090 0.000 1.152 213 T CB 0.145 69.050 68.868 0.062 0.000 0.914 213 T HN 0.414 nan 8.240 nan 0.000 0.539 214 K N 4.047 124.674 120.400 0.377 0.000 2.183 214 K HA 0.217 4.537 4.320 -0.000 0.000 0.272 214 K C 1.040 177.899 176.600 0.431 0.000 1.113 214 K CA -0.356 56.237 56.287 0.511 0.000 0.949 214 K CB -0.138 32.623 32.500 0.434 0.000 1.365 214 K HN 0.389 nan 8.250 nan 0.000 0.420 215 V N 3.385 123.530 119.914 0.385 0.000 2.392 215 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 215 V C 2.349 178.604 176.094 0.268 0.000 1.059 215 V CA 1.959 64.467 62.300 0.348 0.000 1.051 215 V CB -1.104 30.858 31.823 0.233 0.000 0.658 215 V HN 1.019 nan 8.190 nan 0.000 0.455 216 c N 0.510 119.202 118.600 0.153 0.000 2.409 216 c HA -0.103 4.467 4.570 -0.000 0.000 0.284 216 c C 2.236 176.344 174.090 0.030 0.000 1.354 216 c CA 0.676 57.047 56.329 0.070 0.000 1.787 216 c CB -1.710 40.809 42.510 0.014 0.000 1.900 216 c HN 0.587 nan 8.230 nan 0.000 0.520 217 N N 0.063 118.750 118.700 -0.023 0.000 2.515 217 N HA 0.032 4.772 4.740 -0.000 0.000 0.185 217 N C 0.643 175.897 175.510 -0.426 0.000 1.109 217 N CA 0.956 53.847 53.050 -0.266 0.000 0.903 217 N CB -0.364 37.861 38.487 -0.436 0.000 0.969 217 N HN 0.764 nan 8.380 nan 0.000 0.450 218 Y N -1.115 119.256 120.300 0.118 0.000 2.500 218 Y HA 0.253 4.803 4.550 -0.000 0.000 0.246 218 Y C 1.831 177.874 175.900 0.239 0.000 1.146 218 Y CA -0.324 57.902 58.100 0.211 0.000 1.230 218 Y CB 0.152 38.751 38.460 0.232 0.000 1.214 218 Y HN -0.221 nan 8.280 nan 0.000 0.526 219 V N -0.536 119.514 119.914 0.227 0.000 2.252 219 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 219 V C 2.166 178.336 176.094 0.126 0.000 1.056 219 V CA 2.555 64.945 62.300 0.149 0.000 1.022 219 V CB -0.839 31.032 31.823 0.081 0.000 0.641 219 V HN 0.371 nan 8.190 nan 0.000 0.445 220 S N -1.573 114.200 115.700 0.122 0.000 2.370 220 S HA -0.276 4.194 4.470 -0.000 0.000 0.226 220 S C 1.491 176.168 174.600 0.128 0.000 1.033 220 S CA 1.976 60.233 58.200 0.095 0.000 1.011 220 S CB -0.510 62.744 63.200 0.090 0.000 0.852 220 S HN 0.771 nan 8.310 nan 0.000 0.457 221 W N 2.177 123.515 121.300 0.063 0.000 2.355 221 W HA -0.048 4.612 4.660 -0.001 0.000 0.309 221 W C 1.696 178.229 176.519 0.023 0.000 1.206 221 W CA 0.958 58.351 57.345 0.080 0.000 1.284 221 W CB -0.499 29.092 29.460 0.218 0.000 1.145 221 W HN 0.187 nan 8.180 nan 0.000 0.502 222 I N 0.936 121.532 120.570 0.043 0.000 2.127 222 I HA -0.390 3.780 4.170 -0.000 0.000 0.241 222 I C 2.430 178.325 176.117 -0.370 0.000 1.075 222 I CA 1.984 63.142 61.300 -0.236 0.000 1.334 222 I CB -0.700 37.300 38.000 0.000 0.000 1.040 222 I HN -0.067 nan 8.210 nan 0.000 0.405 223 K N 0.402 120.679 120.400 -0.206 0.000 2.032 223 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 223 K C 2.181 178.627 176.600 -0.257 0.000 1.048 223 K CA 1.641 57.802 56.287 -0.210 0.000 0.927 223 K CB -0.259 32.176 32.500 -0.108 0.000 0.712 223 K HN 0.395 nan 8.250 nan 0.000 0.441 224 Q N -0.088 119.572 119.800 -0.232 0.000 2.084 224 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 224 Q C 2.133 177.937 176.000 -0.327 0.000 0.978 224 Q CA 1.863 57.533 55.803 -0.222 0.000 0.844 224 Q CB -0.180 28.473 28.738 -0.142 0.000 0.898 224 Q HN 0.335 nan 8.270 nan 0.000 0.426 225 T N 1.180 115.412 114.554 -0.537 0.000 2.777 225 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 225 T C 1.895 176.258 174.700 -0.562 0.000 1.040 225 T CA 0.903 62.635 62.100 -0.614 0.000 1.141 225 T CB -0.152 68.091 68.868 -1.042 0.000 0.868 225 T HN 0.181 nan 8.240 nan 0.000 0.444 226 I N 1.393 121.528 120.570 -0.725 0.000 2.226 226 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 226 I C 2.899 178.788 176.117 -0.380 0.000 1.100 226 I CA 1.013 61.780 61.300 -0.889 0.000 1.374 226 I CB -0.432 36.926 38.000 -1.071 0.000 1.057 226 I HN 0.190 nan 8.210 nan 0.000 0.413 227 A N 0.374 123.026 122.820 -0.280 0.000 1.978 227 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 227 A C 2.333 179.867 177.584 -0.084 0.000 1.170 227 A CA 2.184 54.136 52.037 -0.142 0.000 0.636 227 A CB -0.657 18.266 19.000 -0.128 0.000 0.810 227 A HN 0.530 nan 8.150 nan 0.000 0.448 228 S N -1.324 114.315 115.700 -0.102 0.000 2.556 228 S HA 0.182 4.652 4.470 -0.000 0.000 0.216 228 S C 0.465 175.065 174.600 -0.000 0.000 0.970 228 S CA -0.509 57.661 58.200 -0.050 0.000 0.912 228 S CB -0.166 62.993 63.200 -0.068 0.000 0.790 228 S HN 0.502 nan 8.310 nan 0.000 0.504 229 N N 0.000 118.727 118.700 0.045 0.000 1.763 229 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 229 N CA 0.000 53.159 53.050 0.181 0.000 0.885 229 N CB 0.000 38.667 38.487 0.300 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667