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 3go6_1_B DATA FIRST_RESID 13 DATA SEQUENCE APRVCVVGSV NMDLTFVVDA LPRPGETVLA ASLTRTPGGK GANQAVAAAR DATA SEQUENCE AGAQVQFSGA FGDDPAAAQL RAHLRANAVG LDRTVTVPGP SGTAIIVVDA DATA SEQUENCE SAENTVLVAP GANAHLTPVP SAVANCDVLL TQLEIPVATA LAAARAAQSA DATA SEQUENCE DAVVMVNASP AGQDRSSLQD LAAIADVVIA NEHEANDWPS PPTHFVITLG DATA SEQUENCE VRGARYVGAD GVFEVPAPTV TPVDTAGAGD VFAGVLAANW PRNPGSPAER DATA SEQUENCE LRALRRACAA GALATLVSGV GDCAPAAAAI DAALRAN 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.592 177.584 0.013 0.000 1.274 13 A CA 0.000 52.041 52.037 0.007 0.000 0.836 13 A CB 0.000 19.004 19.000 0.007 0.000 0.831 14 P HA 0.447 nan 4.420 nan 0.000 0.271 14 P C -0.793 176.525 177.300 0.030 0.000 1.218 14 P CA -0.018 63.098 63.100 0.026 0.000 0.780 14 P CB 0.534 32.252 31.700 0.032 0.000 0.901 15 R N 1.115 121.636 120.500 0.035 0.000 2.295 15 R HA 0.539 4.874 4.340 -0.008 0.000 0.324 15 R C -0.802 175.524 176.300 0.044 0.000 0.968 15 R CA -0.826 55.295 56.100 0.036 0.000 0.837 15 R CB 1.508 31.827 30.300 0.032 0.000 1.133 15 R HN 0.254 nan 8.270 nan 0.000 0.450 16 V N 3.037 122.978 119.914 0.046 0.000 2.540 16 V HA 0.287 4.403 4.120 -0.008 0.000 0.302 16 V C -0.482 175.646 176.094 0.056 0.000 1.035 16 V CA -0.909 61.421 62.300 0.051 0.000 0.873 16 V CB 1.916 33.770 31.823 0.052 0.000 0.992 16 V HN 0.873 nan 8.190 nan 0.000 0.428 17 C N 6.355 125.685 119.300 0.051 0.000 2.281 17 C HA 0.783 5.238 4.460 -0.008 0.000 0.325 17 C C -0.213 174.812 174.990 0.058 0.000 1.282 17 C CA -0.240 58.809 59.018 0.051 0.000 1.640 17 C CB 0.217 27.975 27.740 0.029 0.000 2.288 17 C HN 0.703 nan 8.230 nan 0.000 0.507 18 V N 7.283 127.257 119.914 0.099 0.000 2.370 18 V HA 0.439 4.555 4.120 -0.008 0.000 0.283 18 V C -0.110 176.006 176.094 0.037 0.000 1.023 18 V CA -0.339 62.039 62.300 0.130 0.000 0.857 18 V CB 1.508 33.498 31.823 0.280 0.000 0.985 18 V HN 0.724 nan 8.190 nan 0.000 0.443 19 V N 4.852 124.757 119.914 -0.015 0.000 2.357 19 V HA 0.962 5.078 4.120 -0.008 0.000 0.284 19 V C 0.595 176.653 176.094 -0.059 0.000 1.018 19 V CA 0.405 62.634 62.300 -0.119 0.000 0.841 19 V CB 0.869 32.642 31.823 -0.083 0.000 0.991 19 V HN 1.106 nan 8.190 nan 0.000 0.437 20 G N 3.341 112.078 108.800 -0.105 0.000 2.427 20 G HA2 0.520 4.475 3.960 -0.008 0.000 0.306 20 G HA3 0.520 4.475 3.960 -0.008 0.000 0.306 20 G C -0.723 174.247 174.900 0.117 0.000 1.280 20 G CA 0.011 45.146 45.100 0.059 0.000 0.837 20 G HN 0.778 nan 8.290 nan 0.000 0.482 21 S N -1.730 114.057 115.700 0.146 0.000 2.646 21 S HA 0.773 5.239 4.470 -0.008 0.000 0.276 21 S C -0.525 174.158 174.600 0.139 0.000 1.222 21 S CA -0.565 57.691 58.200 0.093 0.000 1.014 21 S CB 1.850 65.071 63.200 0.035 0.000 0.991 21 S HN 1.809 nan 8.310 nan 0.000 0.533 22 V N 1.738 121.667 119.914 0.024 0.000 2.733 22 V HA 0.636 4.751 4.120 -0.008 0.000 0.306 22 V C -1.957 174.102 176.094 -0.059 0.000 1.084 22 V CA -0.634 61.636 62.300 -0.050 0.000 0.905 22 V CB 1.906 33.633 31.823 -0.159 0.000 1.010 22 V HN 1.027 nan 8.190 nan 0.000 0.424 23 N N 4.795 123.475 118.700 -0.034 0.000 2.242 23 N HA 0.533 5.269 4.740 -0.008 0.000 0.292 23 N C -1.078 174.423 175.510 -0.016 0.000 1.125 23 N CA -0.601 52.439 53.050 -0.017 0.000 0.783 23 N CB 2.009 40.489 38.487 -0.011 0.000 1.558 23 N HN 0.711 nan 8.380 nan 0.000 0.472 24 M N 1.298 120.898 119.600 -0.001 0.000 2.146 24 M HA 0.272 4.748 4.480 -0.008 0.000 0.357 24 M C -1.099 175.194 176.300 -0.011 0.000 1.261 24 M CA -0.081 55.212 55.300 -0.012 0.000 1.106 24 M CB 0.183 32.787 32.600 0.007 0.000 1.612 24 M HN 0.253 nan 8.290 nan 0.000 0.470 25 D N 5.180 125.561 120.400 -0.031 0.000 2.280 25 D HA 0.361 4.996 4.640 -0.008 0.000 0.243 25 D C -1.120 175.162 176.300 -0.031 0.000 1.129 25 D CA 0.034 54.023 54.000 -0.019 0.000 0.848 25 D CB 0.772 41.554 40.800 -0.031 0.000 1.107 25 D HN 0.412 nan 8.370 nan 0.000 0.471 26 L N 2.564 123.788 121.223 0.001 0.000 2.277 26 L HA 0.269 4.605 4.340 -0.008 0.000 0.284 26 L C 0.347 177.192 176.870 -0.041 0.000 1.028 26 L CA -0.269 54.534 54.840 -0.062 0.000 0.835 26 L CB 1.344 43.430 42.059 0.045 0.000 1.215 26 L HN 0.163 nan 8.230 nan 0.000 0.425 27 T N 4.135 118.599 114.554 -0.149 0.000 2.743 27 T HA 0.514 4.859 4.350 -0.008 0.000 0.292 27 T C -0.343 174.263 174.700 -0.158 0.000 0.972 27 T CA -0.074 61.991 62.100 -0.058 0.000 0.967 27 T CB -0.021 68.822 68.868 -0.042 0.000 0.926 27 T HN 0.040 nan 8.240 nan 0.000 0.459 28 F N 2.118 122.064 119.950 -0.006 0.000 2.436 28 F HA 0.495 5.025 4.527 0.006 0.000 0.340 28 F C 0.253 176.050 175.800 -0.004 0.000 1.113 28 F CA -1.036 56.961 58.000 -0.004 0.000 1.022 28 F CB 1.311 40.309 39.000 -0.003 0.000 1.128 28 F HN 0.175 nan 8.300 nan 0.000 0.466 29 V N 5.035 125.036 119.914 0.146 0.000 2.407 29 V HA 0.586 4.702 4.120 -0.008 0.000 0.278 29 V C -0.222 175.931 176.094 0.099 0.000 1.037 29 V CA -0.557 61.799 62.300 0.093 0.000 0.900 29 V CB 1.313 33.163 31.823 0.045 0.000 0.983 29 V HN 0.618 nan 8.190 nan 0.000 0.459 30 V N 1.455 121.413 119.914 0.073 0.000 3.141 30 V HA 0.637 4.752 4.120 -0.008 0.000 0.312 30 V C 0.476 176.588 176.094 0.030 0.000 1.157 30 V CA -0.484 61.847 62.300 0.051 0.000 1.041 30 V CB 2.114 33.959 31.823 0.037 0.000 1.071 30 V HN 0.594 nan 8.190 nan 0.000 0.441 31 D N 1.441 121.853 120.400 0.020 0.000 2.085 31 D HA 0.292 4.927 4.640 -0.008 0.000 0.199 31 D C 0.590 176.895 176.300 0.008 0.000 0.981 31 D CA 1.939 55.947 54.000 0.013 0.000 0.834 31 D CB 0.175 40.981 40.800 0.009 0.000 0.992 31 D HN 1.201 nan 8.370 nan 0.000 0.457 32 A N -0.569 122.253 122.820 0.003 0.000 2.498 32 A HA 0.551 4.867 4.320 -0.008 0.000 0.298 32 A C -0.912 176.665 177.584 -0.011 0.000 1.075 32 A CA -0.715 51.320 52.037 -0.003 0.000 0.714 32 A CB 0.893 19.890 19.000 -0.005 0.000 1.299 32 A HN 0.223 nan 8.150 nan 0.000 0.407 33 L N 2.501 123.715 121.223 -0.016 0.000 2.506 33 L HA 0.181 4.516 4.340 -0.008 0.000 0.281 33 L C -1.556 175.295 176.870 -0.032 0.000 1.228 33 L CA -0.963 53.859 54.840 -0.030 0.000 0.850 33 L CB 0.255 42.296 42.059 -0.029 0.000 1.110 33 L HN 0.529 nan 8.230 nan 0.000 0.496 34 P HA 0.134 nan 4.420 nan 0.000 0.271 34 P C -0.798 176.483 177.300 -0.032 0.000 1.216 34 P CA -0.156 62.920 63.100 -0.039 0.000 0.776 34 P CB 0.658 32.326 31.700 -0.053 0.000 0.881 35 R N 2.741 123.227 120.500 -0.024 0.000 2.577 35 R HA 0.374 4.709 4.340 -0.008 0.000 0.269 35 R C -1.978 174.310 176.300 -0.021 0.000 1.084 35 R CA -1.750 54.338 56.100 -0.020 0.000 1.163 35 R CB -0.690 29.601 30.300 -0.015 0.000 1.100 35 R HN 0.365 nan 8.270 nan 0.000 0.547 36 P HA -0.048 nan 4.420 nan 0.000 0.262 36 P C 0.343 177.634 177.300 -0.015 0.000 1.182 36 P CA 1.132 64.222 63.100 -0.017 0.000 0.761 36 P CB 0.444 32.136 31.700 -0.014 0.000 0.795 37 G N 1.577 110.367 108.800 -0.016 0.000 2.184 37 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.264 37 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.264 37 G C 0.139 175.030 174.900 -0.014 0.000 0.975 37 G CA 0.223 45.314 45.100 -0.014 0.000 0.642 37 G HN 0.658 nan 8.290 nan 0.000 0.536 38 E N 0.347 120.536 120.200 -0.018 0.000 2.222 38 E HA 0.641 4.986 4.350 -0.008 0.000 0.272 38 E C -0.585 176.001 176.600 -0.023 0.000 0.982 38 E CA -0.387 56.002 56.400 -0.018 0.000 0.842 38 E CB 1.076 30.766 29.700 -0.017 0.000 1.144 38 E HN 0.061 nan 8.360 nan 0.000 0.397 39 T N 2.536 117.079 114.554 -0.019 0.000 2.779 39 T HA 0.406 4.751 4.350 -0.008 0.000 0.280 39 T C -0.847 173.842 174.700 -0.019 0.000 0.987 39 T CA -0.534 61.553 62.100 -0.022 0.000 0.966 39 T CB 1.275 70.134 68.868 -0.014 0.000 0.933 39 T HN 0.238 nan 8.240 nan 0.000 0.442 40 V N 4.397 124.295 119.914 -0.026 0.000 2.628 40 V HA 0.503 4.618 4.120 -0.008 0.000 0.306 40 V C -0.384 175.704 176.094 -0.009 0.000 1.045 40 V CA -0.955 61.334 62.300 -0.019 0.000 0.905 40 V CB 1.952 33.758 31.823 -0.027 0.000 0.997 40 V HN 0.731 nan 8.190 nan 0.000 0.436 41 L N 3.946 125.174 121.223 0.009 0.000 2.275 41 L HA 0.669 5.005 4.340 -0.008 0.000 0.288 41 L C 0.594 177.494 176.870 0.050 0.000 1.046 41 L CA -0.339 54.520 54.840 0.031 0.000 0.805 41 L CB 1.460 43.536 42.059 0.029 0.000 1.193 41 L HN 0.759 nan 8.230 nan 0.000 0.426 42 A N 2.500 125.378 122.820 0.097 0.000 2.371 42 A HA 0.531 4.846 4.320 -0.008 0.000 0.257 42 A C 1.085 178.727 177.584 0.096 0.000 1.089 42 A CA 0.296 52.417 52.037 0.141 0.000 0.794 42 A CB 0.950 20.149 19.000 0.332 0.000 1.029 42 A HN 0.938 nan 8.150 nan 0.000 0.488 43 A N 1.544 124.408 122.820 0.074 0.000 1.969 43 A HA 0.321 4.636 4.320 -0.008 0.000 0.218 43 A C 1.181 178.785 177.584 0.033 0.000 1.169 43 A CA 1.709 53.772 52.037 0.044 0.000 0.635 43 A CB -0.522 18.498 19.000 0.033 0.000 0.810 43 A HN 2.040 nan 8.150 nan 0.000 0.445 44 S N -2.419 113.303 115.700 0.036 0.000 2.567 44 S HA 0.583 5.048 4.470 -0.008 0.000 0.270 44 S C -1.360 173.190 174.600 -0.083 0.000 1.152 44 S CA -0.668 57.522 58.200 -0.016 0.000 0.835 44 S CB 1.156 64.340 63.200 -0.027 0.000 1.115 44 S HN 1.026 nan 8.310 nan 0.000 0.459 45 L N 1.253 122.365 121.223 -0.187 0.000 2.409 45 L HA 0.838 5.173 4.340 -0.008 0.000 0.272 45 L C -1.090 175.608 176.870 -0.287 0.000 0.980 45 L CA 0.193 54.774 54.840 -0.431 0.000 0.826 45 L CB 1.935 43.638 42.059 -0.593 0.000 1.268 45 L HN 0.927 nan 8.230 nan 0.000 0.407 46 T N 4.734 119.122 114.554 -0.277 0.000 2.809 46 T HA 0.553 4.898 4.350 -0.008 0.000 0.284 46 T C -0.304 174.294 174.700 -0.170 0.000 0.992 46 T CA -0.508 61.489 62.100 -0.171 0.000 0.957 46 T CB 1.049 69.850 68.868 -0.112 0.000 0.942 46 T HN 0.525 nan 8.240 nan 0.000 0.439 47 R N 2.261 122.681 120.500 -0.133 0.000 2.229 47 R HA 0.610 4.945 4.340 -0.008 0.000 0.328 47 R C 0.018 176.265 176.300 -0.089 0.000 1.009 47 R CA -0.655 55.381 56.100 -0.107 0.000 0.864 47 R CB 0.896 31.144 30.300 -0.086 0.000 1.085 47 R HN 0.729 nan 8.270 nan 0.000 0.453 48 T N 0.682 115.181 114.554 -0.092 0.000 2.881 48 T HA 0.419 4.764 4.350 -0.008 0.000 0.290 48 T C -2.735 171.873 174.700 -0.152 0.000 1.000 48 T CA -2.734 59.296 62.100 -0.116 0.000 0.978 48 T CB 2.252 71.059 68.868 -0.101 0.000 0.997 48 T HN 0.174 nan 8.240 nan 0.000 0.443 49 P HA 0.479 nan 4.420 nan 0.000 0.268 49 P C 0.390 177.514 177.300 -0.294 0.000 1.204 49 P CA 0.439 63.347 63.100 -0.319 0.000 0.768 49 P CB 0.733 32.041 31.700 -0.654 0.000 0.842 50 G N 0.514 109.221 108.800 -0.154 0.000 2.793 50 G HA2 0.669 4.624 3.960 -0.008 0.000 0.248 50 G HA3 0.669 4.624 3.960 -0.008 0.000 0.248 50 G C -0.613 174.256 174.900 -0.052 0.000 1.198 50 G CA -0.297 44.749 45.100 -0.089 0.000 0.865 50 G HN 0.754 nan 8.290 nan 0.000 0.534 51 G N -0.899 107.884 108.800 -0.028 0.000 2.907 51 G HA2 -0.025 3.930 3.960 -0.008 0.000 0.686 51 G HA3 -0.025 3.930 3.960 -0.008 0.000 0.686 51 G C 0.439 175.340 174.900 0.000 0.000 1.115 51 G CA 0.446 45.539 45.100 -0.012 0.000 0.760 51 G HN 0.728 nan 8.290 nan 0.000 0.620 52 K N 0.972 121.383 120.400 0.019 0.000 2.020 52 K HA -0.128 4.187 4.320 -0.008 0.000 0.212 52 K C 2.856 179.486 176.600 0.049 0.000 1.050 52 K CA 2.051 58.357 56.287 0.031 0.000 0.929 52 K CB -0.277 32.243 32.500 0.034 0.000 0.714 52 K HN 0.762 nan 8.250 nan 0.000 0.443 53 G N 1.006 109.864 108.800 0.096 0.000 2.421 53 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.216 53 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.216 53 G C 1.639 176.556 174.900 0.029 0.000 1.171 53 G CA 1.049 46.274 45.100 0.209 0.000 0.775 53 G HN 0.378 nan 8.290 nan 0.000 0.543 54 A N 1.347 124.052 122.820 -0.190 0.000 1.877 54 A HA -0.117 4.198 4.320 -0.008 0.000 0.216 54 A C 2.302 179.797 177.584 -0.147 0.000 1.186 54 A CA 2.006 53.798 52.037 -0.408 0.000 0.620 54 A CB -0.509 18.323 19.000 -0.280 0.000 0.822 54 A HN 0.354 nan 8.150 nan 0.000 0.443 55 N N -0.034 118.641 118.700 -0.041 0.000 2.120 55 N HA -0.164 4.571 4.740 -0.008 0.000 0.188 55 N C 1.879 177.393 175.510 0.008 0.000 1.024 55 N CA 1.658 54.715 53.050 0.011 0.000 0.852 55 N CB -0.503 37.998 38.487 0.022 0.000 1.003 55 N HN 0.688 nan 8.380 nan 0.000 0.424 56 Q N 0.222 120.031 119.800 0.014 0.000 2.119 56 Q HA 0.079 4.415 4.340 -0.008 0.000 0.201 56 Q C 2.084 178.098 176.000 0.024 0.000 0.972 56 Q CA 1.267 57.090 55.803 0.032 0.000 0.847 56 Q CB -0.098 28.673 28.738 0.054 0.000 0.903 56 Q HN 0.388 nan 8.270 nan 0.000 0.433 57 A N 0.438 123.262 122.820 0.006 0.000 1.877 57 A HA -0.146 4.170 4.320 -0.008 0.000 0.216 57 A C 2.339 179.906 177.584 -0.028 0.000 1.186 57 A CA 1.350 53.391 52.037 0.006 0.000 0.620 57 A CB -0.772 18.200 19.000 -0.046 0.000 0.822 57 A HN 0.203 nan 8.150 nan 0.000 0.443 58 V N -0.052 119.823 119.914 -0.065 0.000 2.287 58 V HA -0.281 3.835 4.120 -0.008 0.000 0.248 58 V C 3.076 179.152 176.094 -0.031 0.000 1.053 58 V CA 2.073 64.331 62.300 -0.071 0.000 1.027 58 V CB -1.298 30.473 31.823 -0.086 0.000 0.646 58 V HN 0.627 nan 8.190 nan 0.000 0.447 59 A N -0.086 122.729 122.820 -0.008 0.000 1.902 59 A HA -0.145 4.171 4.320 -0.008 0.000 0.217 59 A C 2.435 180.019 177.584 -0.001 0.000 1.181 59 A CA 2.215 54.254 52.037 0.002 0.000 0.623 59 A CB -0.837 18.173 19.000 0.017 0.000 0.818 59 A HN 0.590 nan 8.150 nan 0.000 0.443 60 A N -0.148 122.675 122.820 0.005 0.000 1.877 60 A HA 0.125 4.441 4.320 -0.008 0.000 0.216 60 A C 2.526 180.113 177.584 0.005 0.000 1.186 60 A CA 2.274 54.317 52.037 0.010 0.000 0.620 60 A CB -1.064 17.951 19.000 0.026 0.000 0.822 60 A HN 1.079 nan 8.150 nan 0.000 0.443 61 A N -0.291 122.529 122.820 -0.001 0.000 1.877 61 A HA -0.154 4.161 4.320 -0.008 0.000 0.216 61 A C 2.249 179.826 177.584 -0.012 0.000 1.186 61 A CA 1.459 53.492 52.037 -0.007 0.000 0.620 61 A CB -0.482 18.506 19.000 -0.019 0.000 0.822 61 A HN 0.535 nan 8.150 nan 0.000 0.443 62 R N -0.546 119.944 120.500 -0.017 0.000 2.120 62 R HA -0.052 4.283 4.340 -0.008 0.000 0.234 62 R C 2.096 178.390 176.300 -0.010 0.000 1.123 62 R CA 1.092 57.183 56.100 -0.015 0.000 0.975 62 R CB -0.416 29.875 30.300 -0.015 0.000 0.866 62 R HN 0.485 nan 8.270 nan 0.000 0.446 63 A N -0.004 122.811 122.820 -0.008 0.000 2.235 63 A HA 0.181 4.497 4.320 -0.008 0.000 0.208 63 A C 1.365 178.945 177.584 -0.007 0.000 1.172 63 A CA 0.986 53.017 52.037 -0.009 0.000 0.786 63 A CB -0.027 18.966 19.000 -0.013 0.000 0.804 63 A HN 0.491 nan 8.150 nan 0.000 0.479 64 G N -2.615 106.182 108.800 -0.004 0.000 2.192 64 G HA2 0.175 4.130 3.960 -0.008 0.000 0.193 64 G HA3 0.175 4.130 3.960 -0.008 0.000 0.193 64 G C 0.374 175.276 174.900 0.004 0.000 0.999 64 G CA 0.033 45.131 45.100 -0.002 0.000 0.659 64 G HN 1.456 nan 8.290 nan 0.000 0.503 65 A N 0.078 122.903 122.820 0.008 0.000 2.340 65 A HA 0.703 5.019 4.320 -0.008 0.000 0.268 65 A C 0.502 178.096 177.584 0.017 0.000 1.100 65 A CA 0.346 52.393 52.037 0.016 0.000 0.803 65 A CB 0.539 19.554 19.000 0.025 0.000 1.043 65 A HN 0.559 nan 8.150 nan 0.000 0.488 66 Q N 1.224 121.037 119.800 0.021 0.000 2.307 66 Q HA 0.460 4.796 4.340 -0.008 0.000 0.259 66 Q C -1.279 174.741 176.000 0.034 0.000 0.998 66 Q CA -0.130 55.687 55.803 0.023 0.000 0.923 66 Q CB 0.476 29.227 28.738 0.022 0.000 1.196 66 Q HN 0.519 nan 8.270 nan 0.000 0.416 67 V N 4.550 124.488 119.914 0.040 0.000 2.495 67 V HA 0.333 4.448 4.120 -0.008 0.000 0.298 67 V C -0.387 175.755 176.094 0.081 0.000 1.031 67 V CA -0.871 61.465 62.300 0.061 0.000 0.871 67 V CB 1.773 33.632 31.823 0.060 0.000 0.988 67 V HN 0.724 nan 8.190 nan 0.000 0.432 68 Q N 3.307 123.164 119.800 0.095 0.000 2.322 68 Q HA 0.483 4.818 4.340 -0.008 0.000 0.265 68 Q C -1.232 174.876 176.000 0.180 0.000 0.985 68 Q CA -0.447 55.426 55.803 0.117 0.000 0.849 68 Q CB 2.739 31.520 28.738 0.072 0.000 1.274 68 Q HN 0.689 nan 8.270 nan 0.000 0.449 69 F N 1.558 121.542 119.950 0.055 0.000 2.427 69 F HA 0.367 4.890 4.527 -0.007 0.000 0.346 69 F C -0.246 175.605 175.800 0.086 0.000 1.120 69 F CA -0.613 57.428 58.000 0.069 0.000 1.033 69 F CB 1.479 40.537 39.000 0.095 0.000 1.126 69 F HN 0.299 nan 8.300 nan 0.000 0.462 70 S N 4.565 119.895 115.700 -0.617 0.000 2.474 70 S HA 0.852 5.317 4.470 -0.008 0.000 0.321 70 S C -0.316 173.700 174.600 -0.973 0.000 1.080 70 S CA 0.066 57.933 58.200 -0.555 0.000 1.106 70 S CB 0.214 63.262 63.200 -0.253 0.000 0.984 70 S HN 1.187 nan 8.310 nan 0.000 0.464 71 G N 2.185 110.515 108.800 -0.783 0.000 2.649 71 G HA2 0.718 4.674 3.960 -0.008 0.000 0.290 71 G HA3 0.718 4.674 3.960 -0.008 0.000 0.290 71 G C -1.528 173.230 174.900 -0.237 0.000 1.426 71 G CA -0.320 44.426 45.100 -0.591 0.000 0.794 71 G HN 1.011 nan 8.290 nan 0.000 0.483 72 A N -0.298 122.371 122.820 -0.252 0.000 2.303 72 A HA 0.852 5.167 4.320 -0.008 0.000 0.320 72 A C -1.242 176.193 177.584 -0.249 0.000 1.192 72 A CA -0.540 51.435 52.037 -0.103 0.000 0.821 72 A CB 0.531 19.517 19.000 -0.023 0.000 1.188 72 A HN 0.510 nan 8.150 nan 0.000 0.492 73 F N 1.265 121.270 119.950 0.091 0.000 2.507 73 F HA 0.619 5.140 4.527 -0.011 0.000 0.327 73 F C 1.222 177.066 175.800 0.073 0.000 1.068 73 F CA -0.132 57.922 58.000 0.090 0.000 0.965 73 F CB 1.984 41.038 39.000 0.090 0.000 1.192 73 F HN 0.730 nan 8.300 nan 0.000 0.476 74 G N -0.018 108.921 108.800 0.232 0.000 2.508 74 G HA2 0.253 4.208 3.960 -0.008 0.000 0.278 74 G HA3 0.253 4.208 3.960 -0.008 0.000 0.278 74 G C -0.270 174.714 174.900 0.140 0.000 1.389 74 G CA -0.368 44.825 45.100 0.156 0.000 1.050 74 G HN 0.712 nan 8.290 nan 0.000 0.522 75 D N -1.395 119.062 120.400 0.095 0.000 2.402 75 D HA 0.098 4.733 4.640 -0.008 0.000 0.216 75 D C -0.085 176.250 176.300 0.059 0.000 1.128 75 D CA -0.351 53.691 54.000 0.070 0.000 0.833 75 D CB 0.038 40.869 40.800 0.051 0.000 0.971 75 D HN 0.301 nan 8.370 nan 0.000 0.503 76 D N -0.334 120.107 120.400 0.068 0.000 2.388 76 D HA 0.214 4.849 4.640 -0.008 0.000 0.254 76 D C -1.636 174.696 176.300 0.053 0.000 1.111 76 D CA -2.065 51.968 54.000 0.056 0.000 0.993 76 D CB 0.310 41.145 40.800 0.058 0.000 1.118 76 D HN -0.224 nan 8.370 nan 0.000 0.502 77 P HA -0.102 nan 4.420 nan 0.000 0.218 77 P C 1.276 178.601 177.300 0.042 0.000 1.148 77 P CA 2.138 65.258 63.100 0.033 0.000 0.822 77 P CB -0.075 31.639 31.700 0.024 0.000 0.784 78 A N 0.359 123.209 122.820 0.050 0.000 1.917 78 A HA -0.212 4.104 4.320 -0.008 0.000 0.219 78 A C 2.356 180.000 177.584 0.101 0.000 1.182 78 A CA 2.318 54.392 52.037 0.061 0.000 0.633 78 A CB -1.594 17.442 19.000 0.060 0.000 0.819 78 A HN 0.229 nan 8.150 nan 0.000 0.448 79 A N -0.334 122.562 122.820 0.127 0.000 1.940 79 A HA 0.121 4.436 4.320 -0.008 0.000 0.219 79 A C 2.484 180.129 177.584 0.102 0.000 1.176 79 A CA 2.196 54.354 52.037 0.201 0.000 0.631 79 A CB -0.944 18.176 19.000 0.200 0.000 0.814 79 A HN 1.129 nan 8.150 nan 0.000 0.446 80 A N -1.111 121.735 122.820 0.044 0.000 1.930 80 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 80 A C 2.153 179.747 177.584 0.017 0.000 1.175 80 A CA 1.659 53.696 52.037 0.000 0.000 0.627 80 A CB -0.486 18.514 19.000 0.000 0.000 0.815 80 A HN 0.646 nan 8.150 nan 0.000 0.443 81 Q N -0.479 119.346 119.800 0.041 0.000 2.119 81 Q HA -0.066 4.270 4.340 -0.008 0.000 0.201 81 Q C 1.907 177.958 176.000 0.086 0.000 0.972 81 Q CA 1.152 56.983 55.803 0.046 0.000 0.847 81 Q CB -0.187 28.567 28.738 0.028 0.000 0.903 81 Q HN 0.704 nan 8.270 nan 0.000 0.433 82 L N -0.296 121.006 121.223 0.131 0.000 2.072 82 L HA -0.145 4.190 4.340 -0.008 0.000 0.205 82 L C 2.567 179.583 176.870 0.244 0.000 1.079 82 L CA 1.105 56.082 54.840 0.228 0.000 0.752 82 L CB -0.314 41.965 42.059 0.367 0.000 0.906 82 L HN 0.150 nan 8.230 nan 0.000 0.436 83 R N -0.042 120.501 120.500 0.071 0.000 2.096 83 R HA -0.125 4.211 4.340 -0.008 0.000 0.235 83 R C 2.423 178.714 176.300 -0.014 0.000 1.127 83 R CA 1.299 57.332 56.100 -0.111 0.000 0.968 83 R CB -0.458 29.643 30.300 -0.332 0.000 0.861 83 R HN 0.347 nan 8.270 nan 0.000 0.440 84 A N 0.410 123.240 122.820 0.018 0.000 1.902 84 A HA -0.231 4.085 4.320 -0.008 0.000 0.217 84 A C 1.912 179.530 177.584 0.057 0.000 1.181 84 A CA 1.766 53.819 52.037 0.025 0.000 0.623 84 A CB -0.682 18.335 19.000 0.028 0.000 0.818 84 A HN 0.417 nan 8.150 nan 0.000 0.443 85 H N -0.001 119.066 119.070 -0.005 0.000 2.290 85 H HA -0.059 4.492 4.556 -0.008 0.000 0.298 85 H C 1.721 177.038 175.328 -0.018 0.000 1.087 85 H CA 2.159 58.202 56.048 -0.009 0.000 1.291 85 H CB -0.322 29.438 29.762 -0.004 0.000 1.369 85 H HN 0.356 nan 8.280 nan 0.000 0.492 86 L N -0.196 120.984 121.223 -0.071 0.000 2.027 86 L HA -0.129 4.207 4.340 -0.008 0.000 0.206 86 L C 2.901 179.709 176.870 -0.103 0.000 1.074 86 L CA 1.634 56.390 54.840 -0.140 0.000 0.745 86 L CB -0.443 41.601 42.059 -0.025 0.000 0.898 86 L HN 0.269 nan 8.230 nan 0.000 0.433 87 R N 0.430 120.899 120.500 -0.052 0.000 2.081 87 R HA -0.179 4.157 4.340 -0.008 0.000 0.235 87 R C 2.239 178.507 176.300 -0.053 0.000 1.131 87 R CA 1.468 57.544 56.100 -0.039 0.000 0.960 87 R CB -0.241 30.041 30.300 -0.029 0.000 0.856 87 R HN 0.340 nan 8.270 nan 0.000 0.436 88 A N 0.677 123.456 122.820 -0.068 0.000 2.015 88 A HA -0.068 4.247 4.320 -0.008 0.000 0.219 88 A C 1.360 178.890 177.584 -0.090 0.000 1.163 88 A CA 1.144 53.143 52.037 -0.065 0.000 0.646 88 A CB -0.219 18.751 19.000 -0.050 0.000 0.806 88 A HN 0.397 nan 8.150 nan 0.000 0.448 89 N N -0.546 118.068 118.700 -0.144 0.000 2.276 89 N HA 0.281 5.017 4.740 -0.008 0.000 0.212 89 N C 0.614 176.071 175.510 -0.088 0.000 1.127 89 N CA 0.775 53.740 53.050 -0.142 0.000 0.834 89 N CB 0.409 38.751 38.487 -0.241 0.000 1.014 89 N HN 0.555 nan 8.380 nan 0.000 0.491 90 A N -0.445 122.339 122.820 -0.061 0.000 2.905 90 A HA -0.176 4.139 4.320 -0.008 0.000 0.260 90 A C 0.117 177.691 177.584 -0.017 0.000 1.398 90 A CA 0.413 52.431 52.037 -0.032 0.000 0.840 90 A CB -2.153 16.832 19.000 -0.024 0.000 1.059 90 A HN 0.066 nan 8.150 nan 0.000 0.647 91 V N 0.488 120.388 119.914 -0.023 0.000 2.406 91 V HA 0.552 4.667 4.120 -0.008 0.000 0.272 91 V C 1.357 177.483 176.094 0.053 0.000 1.043 91 V CA -0.011 62.299 62.300 0.016 0.000 0.915 91 V CB 1.208 33.025 31.823 -0.009 0.000 0.988 91 V HN 1.119 nan 8.190 nan 0.000 0.466 92 G N 4.208 113.053 108.800 0.074 0.000 2.441 92 G HA2 0.397 4.352 3.960 -0.008 0.000 0.243 92 G HA3 0.397 4.352 3.960 -0.008 0.000 0.243 92 G C 0.196 175.175 174.900 0.132 0.000 1.281 92 G CA -0.275 44.873 45.100 0.080 0.000 0.854 92 G HN 0.752 nan 8.290 nan 0.000 0.560 93 L N 1.426 122.712 121.223 0.104 0.000 3.229 93 L HA 0.182 4.518 4.340 -0.008 0.000 0.286 93 L C 0.866 177.784 176.870 0.080 0.000 1.239 93 L CA -0.235 54.685 54.840 0.133 0.000 1.035 93 L CB 0.638 42.752 42.059 0.092 0.000 1.408 93 L HN 0.389 nan 8.230 nan 0.000 0.593 94 D N 0.909 121.343 120.400 0.056 0.000 2.264 94 D HA -0.064 4.572 4.640 -0.008 0.000 0.208 94 D C 1.551 177.873 176.300 0.037 0.000 0.966 94 D CA 0.872 54.894 54.000 0.036 0.000 0.864 94 D CB 0.262 41.078 40.800 0.026 0.000 0.933 94 D HN 0.089 nan 8.370 nan 0.000 0.499 95 R N 0.818 121.344 120.500 0.044 0.000 2.515 95 R HA 0.116 4.452 4.340 -0.008 0.000 0.294 95 R C 0.449 176.764 176.300 0.024 0.000 1.021 95 R CA -0.024 56.091 56.100 0.024 0.000 1.081 95 R CB -0.531 29.772 30.300 0.005 0.000 1.263 95 R HN 0.214 nan 8.270 nan 0.000 0.557 96 T N -2.336 112.266 114.554 0.080 0.000 2.881 96 T HA 0.518 4.864 4.350 -0.008 0.000 0.278 96 T C 0.569 175.350 174.700 0.135 0.000 0.982 96 T CA -0.686 61.504 62.100 0.149 0.000 0.989 96 T CB 1.877 70.983 68.868 0.397 0.000 1.058 96 T HN -0.037 nan 8.240 nan 0.000 0.529 97 V N -1.072 118.948 119.914 0.175 0.000 2.815 97 V HA 0.821 4.937 4.120 -0.008 0.000 0.314 97 V C -0.501 175.725 176.094 0.221 0.000 1.064 97 V CA -0.629 61.755 62.300 0.141 0.000 0.952 97 V CB 1.811 33.683 31.823 0.081 0.000 1.020 97 V HN 1.074 nan 8.190 nan 0.000 0.439 98 T N 4.277 118.922 114.554 0.152 0.000 2.779 98 T HA 0.686 5.031 4.350 -0.008 0.000 0.280 98 T C -0.353 174.410 174.700 0.105 0.000 0.987 98 T CA -0.249 61.945 62.100 0.156 0.000 0.966 98 T CB 1.212 70.144 68.868 0.107 0.000 0.933 98 T HN 1.422 nan 8.240 nan 0.000 0.442 99 V N 1.941 121.922 119.914 0.111 0.000 2.680 99 V HA 0.744 4.859 4.120 -0.008 0.000 0.309 99 V C -2.971 173.159 176.094 0.060 0.000 1.052 99 V CA -3.228 59.113 62.300 0.068 0.000 0.908 99 V CB 1.350 33.222 31.823 0.081 0.000 1.001 99 V HN 0.505 nan 8.190 nan 0.000 0.431 100 P HA 0.491 nan 4.420 nan 0.000 0.267 100 P C 0.513 177.836 177.300 0.038 0.000 1.200 100 P CA 1.882 64.996 63.100 0.023 0.000 0.772 100 P CB 0.475 32.173 31.700 -0.004 0.000 0.855 101 G N 2.430 111.259 108.800 0.047 0.000 2.592 101 G HA2 -0.056 3.899 3.960 -0.008 0.000 0.684 101 G HA3 -0.056 3.899 3.960 -0.008 0.000 0.684 101 G C -3.200 171.744 174.900 0.072 0.000 1.291 101 G CA -1.142 43.993 45.100 0.058 0.000 0.891 101 G HN 0.366 nan 8.290 nan 0.000 0.544 102 P HA 0.415 nan 4.420 nan 0.000 0.272 102 P C 0.305 177.650 177.300 0.076 0.000 1.223 102 P CA -0.021 63.120 63.100 0.067 0.000 0.784 102 P CB 0.845 32.579 31.700 0.057 0.000 0.923 103 S N 0.551 116.298 115.700 0.078 0.000 2.589 103 S HA 0.330 4.796 4.470 -0.008 0.000 0.265 103 S C 0.959 175.583 174.600 0.040 0.000 1.342 103 S CA -0.021 58.222 58.200 0.072 0.000 1.005 103 S CB -0.091 63.164 63.200 0.093 0.000 0.909 103 S HN 0.676 nan 8.310 nan 0.000 0.555 104 G N 1.412 110.220 108.800 0.012 0.000 2.287 104 G HA2 0.316 4.272 3.960 -0.008 0.000 0.235 104 G HA3 0.316 4.272 3.960 -0.008 0.000 0.235 104 G C -0.515 174.394 174.900 0.014 0.000 1.258 104 G CA -0.007 45.094 45.100 0.001 0.000 0.884 104 G HN 0.568 nan 8.290 nan 0.000 0.518 105 T N 0.650 115.215 114.554 0.018 0.000 2.921 105 T HA 0.627 4.972 4.350 -0.008 0.000 0.297 105 T C -0.203 174.514 174.700 0.028 0.000 1.013 105 T CA -0.000 62.117 62.100 0.028 0.000 0.990 105 T CB 1.902 70.795 68.868 0.042 0.000 1.023 105 T HN 1.018 nan 8.240 nan 0.000 0.447 106 A N 3.618 126.458 122.820 0.032 0.000 2.318 106 A HA 0.780 5.095 4.320 -0.008 0.000 0.317 106 A C -0.606 177.019 177.584 0.069 0.000 1.159 106 A CA -0.729 51.331 52.037 0.037 0.000 0.799 106 A CB 0.481 19.495 19.000 0.023 0.000 1.194 106 A HN 0.693 nan 8.150 nan 0.000 0.479 107 I N 3.261 123.881 120.570 0.083 0.000 2.321 107 I HA 0.350 4.515 4.170 -0.008 0.000 0.291 107 I C -0.641 175.544 176.117 0.115 0.000 0.998 107 I CA -0.578 60.809 61.300 0.144 0.000 1.227 107 I CB 0.709 38.770 38.000 0.100 0.000 1.368 107 I HN 0.423 nan 8.210 nan 0.000 0.466 108 I N 7.138 127.801 120.570 0.155 0.000 2.382 108 I HA 0.318 4.483 4.170 -0.008 0.000 0.286 108 I C -0.144 176.067 176.117 0.156 0.000 1.002 108 I CA -0.462 60.903 61.300 0.108 0.000 1.135 108 I CB 1.769 39.809 38.000 0.067 0.000 1.288 108 I HN 0.125 nan 8.210 nan 0.000 0.448 109 V N 7.127 127.103 119.914 0.103 0.000 2.370 109 V HA 0.429 4.545 4.120 -0.008 0.000 0.283 109 V C -0.090 176.042 176.094 0.064 0.000 1.023 109 V CA -0.744 61.616 62.300 0.101 0.000 0.857 109 V CB 1.707 33.547 31.823 0.029 0.000 0.985 109 V HN 0.381 nan 8.190 nan 0.000 0.443 110 V N 5.173 125.131 119.914 0.072 0.000 2.347 110 V HA 0.417 4.532 4.120 -0.008 0.000 0.280 110 V C -0.151 175.966 176.094 0.038 0.000 1.021 110 V CA -0.660 61.666 62.300 0.044 0.000 0.847 110 V CB 1.484 33.330 31.823 0.039 0.000 0.990 110 V HN 1.062 nan 8.190 nan 0.000 0.444 111 D N 4.391 124.805 120.400 0.024 0.000 2.487 111 D HA 0.550 5.185 4.640 -0.008 0.000 0.262 111 D C 1.182 177.490 176.300 0.014 0.000 1.130 111 D CA -0.146 53.865 54.000 0.018 0.000 1.038 111 D CB 1.491 42.297 40.800 0.010 0.000 1.142 111 D HN 0.399 nan 8.370 nan 0.000 0.575 112 A N -0.322 122.504 122.820 0.011 0.000 2.019 112 A HA -0.081 4.234 4.320 -0.008 0.000 0.219 112 A C 1.818 179.405 177.584 0.006 0.000 1.164 112 A CA 1.863 53.906 52.037 0.009 0.000 0.644 112 A CB -0.987 18.017 19.000 0.007 0.000 0.805 112 A HN 0.611 nan 8.150 nan 0.000 0.449 113 S N -1.857 113.846 115.700 0.004 0.000 2.597 113 S HA 0.464 4.929 4.470 -0.008 0.000 0.224 113 S C 0.967 175.568 174.600 0.003 0.000 0.955 113 S CA 0.995 59.197 58.200 0.003 0.000 0.933 113 S CB -0.389 62.812 63.200 0.001 0.000 0.788 113 S HN 1.975 nan 8.310 nan 0.000 0.488 114 A N 0.194 123.017 122.820 0.005 0.000 2.847 114 A HA -0.172 4.143 4.320 -0.008 0.000 0.263 114 A C 0.220 177.807 177.584 0.004 0.000 1.391 114 A CA 1.114 53.155 52.037 0.006 0.000 0.866 114 A CB -2.201 16.802 19.000 0.004 0.000 1.057 114 A HN 0.641 nan 8.150 nan 0.000 0.673 115 E N 0.282 120.484 120.200 0.004 0.000 2.373 115 E HA 0.278 4.623 4.350 -0.008 0.000 0.267 115 E C -0.244 176.360 176.600 0.006 0.000 1.032 115 E CA -0.321 56.080 56.400 0.002 0.000 0.889 115 E CB 0.279 29.978 29.700 -0.001 0.000 0.984 115 E HN 0.490 nan 8.360 nan 0.000 0.425 116 N N 1.141 119.844 118.700 0.005 0.000 2.437 116 N HA 0.216 4.951 4.740 -0.008 0.000 0.259 116 N C -1.235 174.279 175.510 0.007 0.000 0.983 116 N CA -0.143 52.914 53.050 0.011 0.000 0.937 116 N CB 1.320 39.813 38.487 0.010 0.000 1.122 116 N HN 0.135 nan 8.380 nan 0.000 0.499 117 T N 1.406 115.967 114.554 0.011 0.000 2.758 117 T HA 0.481 4.826 4.350 -0.008 0.000 0.285 117 T C -0.248 174.458 174.700 0.011 0.000 0.981 117 T CA -0.511 61.592 62.100 0.005 0.000 0.965 117 T CB 0.977 69.843 68.868 -0.003 0.000 0.927 117 T HN 0.004 nan 8.240 nan 0.000 0.448 118 V N 4.556 124.475 119.914 0.008 0.000 2.540 118 V HA 0.608 4.724 4.120 -0.008 0.000 0.302 118 V C -0.766 175.333 176.094 0.009 0.000 1.035 118 V CA -0.884 61.425 62.300 0.015 0.000 0.873 118 V CB 1.757 33.588 31.823 0.014 0.000 0.992 118 V HN 0.687 nan 8.190 nan 0.000 0.428 119 L N 6.395 127.626 121.223 0.013 0.000 2.381 119 L HA 0.809 5.145 4.340 -0.008 0.000 0.274 119 L C -0.854 176.025 176.870 0.015 0.000 0.988 119 L CA -0.080 54.764 54.840 0.007 0.000 0.824 119 L CB 1.944 44.001 42.059 -0.004 0.000 1.263 119 L HN 0.436 nan 8.230 nan 0.000 0.410 120 V N 4.173 124.093 119.914 0.010 0.000 2.604 120 V HA 0.925 5.040 4.120 -0.008 0.000 0.305 120 V C -0.112 175.986 176.094 0.007 0.000 1.043 120 V CA -0.358 61.949 62.300 0.011 0.000 0.888 120 V CB 1.548 33.376 31.823 0.009 0.000 0.995 120 V HN 0.962 nan 8.190 nan 0.000 0.429 121 A N 5.828 128.652 122.820 0.008 0.000 2.355 121 A HA 0.847 5.163 4.320 -0.008 0.000 0.317 121 A C -1.726 175.854 177.584 -0.006 0.000 1.094 121 A CA -1.622 50.416 52.037 0.002 0.000 0.764 121 A CB 1.656 20.662 19.000 0.010 0.000 1.230 121 A HN 0.607 nan 8.150 nan 0.000 0.448 122 P HA -0.057 nan 4.420 nan 0.000 0.218 122 P C 1.326 178.601 177.300 -0.041 0.000 1.149 122 P CA 1.712 64.788 63.100 -0.041 0.000 0.817 122 P CB 0.015 31.673 31.700 -0.071 0.000 0.785 123 G N 0.951 109.737 108.800 -0.024 0.000 2.672 123 G HA2 -0.403 3.553 3.960 -0.008 0.000 0.324 123 G HA3 -0.403 3.553 3.960 -0.008 0.000 0.324 123 G C 1.389 176.290 174.900 0.002 0.000 1.286 123 G CA 1.349 46.456 45.100 0.010 0.000 1.004 123 G HN 0.463 nan 8.290 nan 0.000 0.548 124 A N -0.289 122.558 122.820 0.046 0.000 2.070 124 A HA -0.057 4.258 4.320 -0.008 0.000 0.220 124 A C 2.182 179.762 177.584 -0.008 0.000 1.159 124 A CA 2.175 54.262 52.037 0.083 0.000 0.656 124 A CB -0.496 18.555 19.000 0.085 0.000 0.800 124 A HN 0.651 nan 8.150 nan 0.000 0.453 125 N N 0.662 119.325 118.700 -0.061 0.000 2.205 125 N HA -0.146 4.589 4.740 -0.008 0.000 0.186 125 N C 1.730 177.169 175.510 -0.119 0.000 1.015 125 N CA 1.377 54.378 53.050 -0.082 0.000 0.862 125 N CB -0.392 38.056 38.487 -0.065 0.000 0.986 125 N HN 0.515 nan 8.380 nan 0.000 0.429 126 A N 0.512 123.200 122.820 -0.220 0.000 2.119 126 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 126 A C 0.945 178.284 177.584 -0.408 0.000 1.153 126 A CA 0.897 52.733 52.037 -0.334 0.000 0.692 126 A CB -0.315 18.423 19.000 -0.437 0.000 0.799 126 A HN 0.328 nan 8.150 nan 0.000 0.458 127 H N -1.501 117.564 119.070 -0.008 0.000 2.487 127 H HA 0.243 4.794 4.556 -0.009 0.000 0.290 127 H C -0.352 174.969 175.328 -0.012 0.000 1.081 127 H CA -0.705 55.340 56.048 -0.005 0.000 1.116 127 H CB -0.130 29.634 29.762 0.003 0.000 1.560 127 H HN 0.341 nan 8.280 nan 0.000 0.548 128 L N 1.812 123.052 121.223 0.027 0.000 2.410 128 L HA 0.185 4.520 4.340 -0.008 0.000 0.273 128 L C 0.485 177.356 176.870 0.002 0.000 1.144 128 L CA 0.537 55.375 54.840 -0.002 0.000 0.863 128 L CB 1.038 43.065 42.059 -0.054 0.000 1.140 128 L HN -0.009 nan 8.230 nan 0.000 0.463 129 T N 5.605 120.161 114.554 0.003 0.000 2.932 129 T HA 0.672 5.017 4.350 -0.008 0.000 0.289 129 T C -2.616 172.076 174.700 -0.014 0.000 1.039 129 T CA -1.788 60.314 62.100 0.003 0.000 1.024 129 T CB 1.524 70.403 68.868 0.017 0.000 1.090 129 T HN 0.477 nan 8.240 nan 0.000 0.496 130 P HA 0.301 nan 4.420 nan 0.000 0.271 130 P C -1.258 176.032 177.300 -0.018 0.000 1.218 130 P CA -0.283 62.806 63.100 -0.019 0.000 0.780 130 P CB 0.506 32.199 31.700 -0.011 0.000 0.901 131 V N 5.032 124.931 119.914 -0.025 0.000 2.315 131 V HA 0.156 4.271 4.120 -0.008 0.000 0.265 131 V C -1.665 174.420 176.094 -0.014 0.000 1.019 131 V CA -1.073 61.216 62.300 -0.018 0.000 0.824 131 V CB 1.027 32.837 31.823 -0.022 0.000 1.072 131 V HN 0.485 nan 8.190 nan 0.000 0.448 132 P HA -0.144 nan 4.420 nan 0.000 0.219 132 P C 1.864 179.164 177.300 0.000 0.000 1.146 132 P CA 1.597 64.695 63.100 -0.003 0.000 0.808 132 P CB 0.216 31.916 31.700 -0.000 0.000 0.779 133 S N -0.709 114.992 115.700 0.001 0.000 2.474 133 S HA -0.071 4.394 4.470 -0.008 0.000 0.235 133 S C 2.016 176.619 174.600 0.006 0.000 0.997 133 S CA 0.910 59.113 58.200 0.005 0.000 0.949 133 S CB -1.205 61.998 63.200 0.005 0.000 0.766 133 S HN 0.125 nan 8.310 nan 0.000 0.517 134 A N 1.854 124.675 122.820 0.001 0.000 1.972 134 A HA 0.043 4.358 4.320 -0.008 0.000 0.219 134 A C 2.405 179.994 177.584 0.008 0.000 1.169 134 A CA 1.589 53.627 52.037 0.002 0.000 0.635 134 A CB -1.033 17.959 19.000 -0.012 0.000 0.810 134 A HN 1.159 nan 8.150 nan 0.000 0.446 135 V N -3.074 116.845 119.914 0.007 0.000 3.306 135 V HA 0.463 4.578 4.120 -0.008 0.000 0.264 135 V C 1.207 177.312 176.094 0.017 0.000 1.149 135 V CA 0.148 62.456 62.300 0.013 0.000 1.143 135 V CB -1.587 30.243 31.823 0.011 0.000 0.767 135 V HN 0.632 nan 8.190 nan 0.000 0.476 136 A N 1.545 124.374 122.820 0.015 0.000 2.566 136 A HA 0.230 4.545 4.320 -0.008 0.000 0.245 136 A C 0.912 178.508 177.584 0.019 0.000 1.056 136 A CA 0.847 52.893 52.037 0.016 0.000 0.757 136 A CB -1.315 17.693 19.000 0.013 0.000 0.979 136 A HN 0.966 nan 8.150 nan 0.000 0.508 137 N N -0.480 118.233 118.700 0.021 0.000 2.714 137 N HA -0.183 4.552 4.740 -0.008 0.000 0.250 137 N C -0.321 175.205 175.510 0.026 0.000 1.117 137 N CA 0.948 54.012 53.050 0.022 0.000 0.719 137 N CB -2.025 36.473 38.487 0.019 0.000 1.081 137 N HN 0.643 nan 8.380 nan 0.000 0.557 138 C N 0.077 119.394 119.300 0.029 0.000 2.398 138 C HA 0.197 4.652 4.460 -0.008 0.000 0.364 138 C C 1.771 176.786 174.990 0.042 0.000 1.219 138 C CA -0.715 58.324 59.018 0.035 0.000 2.312 138 C CB 0.972 28.732 27.740 0.034 0.000 2.428 138 C HN 0.362 nan 8.230 nan 0.000 0.564 139 D N 0.416 120.845 120.400 0.049 0.000 2.162 139 D HA 0.038 4.673 4.640 -0.008 0.000 0.205 139 D C 0.123 176.470 176.300 0.078 0.000 0.964 139 D CA 1.379 55.418 54.000 0.064 0.000 0.847 139 D CB 0.246 41.087 40.800 0.067 0.000 0.988 139 D HN 0.306 nan 8.370 nan 0.000 0.480 140 V N 1.499 121.453 119.914 0.067 0.000 2.638 140 V HA 0.268 4.383 4.120 -0.008 0.000 0.306 140 V C -0.713 175.401 176.094 0.033 0.000 1.052 140 V CA -1.015 61.318 62.300 0.056 0.000 0.885 140 V CB 2.713 34.575 31.823 0.065 0.000 0.999 140 V HN -0.053 nan 8.190 nan 0.000 0.424 141 L N 5.633 126.866 121.223 0.017 0.000 2.275 141 L HA 0.757 5.093 4.340 -0.008 0.000 0.288 141 L C -0.933 175.934 176.870 -0.006 0.000 1.046 141 L CA -0.105 54.741 54.840 0.011 0.000 0.805 141 L CB 1.322 43.386 42.059 0.008 0.000 1.193 141 L HN 0.647 nan 8.230 nan 0.000 0.426 142 L N 5.114 126.341 121.223 0.007 0.000 2.333 142 L HA 0.771 5.107 4.340 -0.008 0.000 0.280 142 L C -0.424 176.455 176.870 0.014 0.000 1.004 142 L CA 0.383 55.222 54.840 -0.001 0.000 0.820 142 L CB 1.823 43.891 42.059 0.014 0.000 1.247 142 L HN 0.795 nan 8.230 nan 0.000 0.416 143 T N 2.659 117.213 114.554 -0.001 0.000 2.865 143 T HA 0.823 5.169 4.350 -0.008 0.000 0.294 143 T C -1.056 173.645 174.700 0.002 0.000 1.119 143 T CA -0.321 61.785 62.100 0.010 0.000 1.007 143 T CB 1.503 70.375 68.868 0.006 0.000 1.225 143 T HN 0.712 nan 8.240 nan 0.000 0.515 144 Q N 0.526 120.335 119.800 0.015 0.000 2.991 144 Q HA 0.594 4.930 4.340 -0.008 0.000 0.322 144 Q C -0.091 175.926 176.000 0.028 0.000 0.978 144 Q CA -0.802 55.007 55.803 0.009 0.000 0.787 144 Q CB 1.021 29.770 28.738 0.018 0.000 1.492 144 Q HN 0.506 nan 8.270 nan 0.000 0.498 145 L N 0.706 121.950 121.223 0.035 0.000 2.741 145 L HA 0.312 4.648 4.340 -0.008 0.000 0.237 145 L C 0.303 177.195 176.870 0.035 0.000 1.178 145 L CA 0.268 55.141 54.840 0.055 0.000 0.973 145 L CB 0.086 42.200 42.059 0.092 0.000 1.255 145 L HN 0.621 nan 8.230 nan 0.000 0.498 146 E N 1.420 121.634 120.200 0.024 0.000 2.444 146 E HA 0.191 4.536 4.350 -0.008 0.000 0.191 146 E C 0.236 176.834 176.600 -0.004 0.000 1.041 146 E CA -0.024 56.383 56.400 0.012 0.000 0.883 146 E CB 0.471 30.180 29.700 0.014 0.000 1.024 146 E HN 0.543 nan 8.360 nan 0.000 0.470 147 I N -3.324 117.243 120.570 -0.003 0.000 2.957 147 I HA 0.544 4.709 4.170 -0.008 0.000 0.310 147 I C -2.725 173.382 176.117 -0.017 0.000 1.063 147 I CA -3.387 57.900 61.300 -0.022 0.000 1.033 147 I CB 1.123 39.106 38.000 -0.028 0.000 1.230 147 I HN -0.344 nan 8.210 nan 0.000 0.447 148 P HA 0.029 nan 4.420 nan 0.000 0.262 148 P C 0.934 178.231 177.300 -0.005 0.000 1.182 148 P CA -0.168 62.920 63.100 -0.019 0.000 0.761 148 P CB 0.721 32.407 31.700 -0.022 0.000 0.795 149 V N 3.314 123.230 119.914 0.002 0.000 2.490 149 V HA -0.286 3.829 4.120 -0.008 0.000 0.250 149 V C 2.294 178.391 176.094 0.005 0.000 1.061 149 V CA 2.429 64.737 62.300 0.012 0.000 1.064 149 V CB -1.544 30.285 31.823 0.009 0.000 0.670 149 V HN 0.666 nan 8.190 nan 0.000 0.461 150 A N -0.090 122.728 122.820 -0.002 0.000 1.972 150 A HA -0.215 4.101 4.320 -0.008 0.000 0.219 150 A C 2.399 179.982 177.584 -0.002 0.000 1.169 150 A CA 2.458 54.493 52.037 -0.003 0.000 0.635 150 A CB -0.814 18.184 19.000 -0.004 0.000 0.810 150 A HN 0.508 nan 8.150 nan 0.000 0.446 151 T N -0.038 114.513 114.554 -0.004 0.000 2.812 151 T HA 0.089 4.435 4.350 -0.008 0.000 0.264 151 T C 2.286 176.981 174.700 -0.007 0.000 1.042 151 T CA 1.291 63.386 62.100 -0.009 0.000 1.140 151 T CB -0.407 68.451 68.868 -0.017 0.000 0.870 151 T HN 0.584 nan 8.240 nan 0.000 0.445 152 A N 1.521 124.342 122.820 0.001 0.000 1.908 152 A HA -0.070 4.246 4.320 -0.008 0.000 0.218 152 A C 2.236 179.830 177.584 0.017 0.000 1.181 152 A CA 1.447 53.491 52.037 0.012 0.000 0.627 152 A CB -0.873 18.147 19.000 0.033 0.000 0.818 152 A HN 0.405 nan 8.150 nan 0.000 0.445 153 L N -0.355 120.878 121.223 0.016 0.000 2.046 153 L HA -0.036 4.299 4.340 -0.008 0.000 0.208 153 L C 2.662 179.536 176.870 0.006 0.000 1.077 153 L CA 2.240 57.088 54.840 0.013 0.000 0.747 153 L CB -0.823 41.238 42.059 0.003 0.000 0.896 153 L HN 0.339 nan 8.230 nan 0.000 0.432 154 A N -0.580 122.241 122.820 0.002 0.000 1.930 154 A HA -0.055 4.261 4.320 -0.008 0.000 0.217 154 A C 2.443 180.027 177.584 -0.000 0.000 1.175 154 A CA 1.661 53.698 52.037 -0.000 0.000 0.627 154 A CB -1.106 17.892 19.000 -0.003 0.000 0.815 154 A HN 0.568 nan 8.150 nan 0.000 0.443 155 A N -0.039 122.780 122.820 -0.003 0.000 1.902 155 A HA 0.156 4.471 4.320 -0.008 0.000 0.217 155 A C 2.504 180.090 177.584 0.004 0.000 1.181 155 A CA 2.069 54.104 52.037 -0.004 0.000 0.623 155 A CB -1.020 17.973 19.000 -0.012 0.000 0.818 155 A HN 1.053 nan 8.150 nan 0.000 0.443 156 A N -0.264 122.562 122.820 0.009 0.000 1.933 156 A HA -0.169 4.147 4.320 -0.008 0.000 0.218 156 A C 2.249 179.841 177.584 0.014 0.000 1.175 156 A CA 1.475 53.521 52.037 0.015 0.000 0.628 156 A CB -0.475 18.540 19.000 0.024 0.000 0.814 156 A HN 0.545 nan 8.150 nan 0.000 0.444 157 R N -0.590 119.916 120.500 0.010 0.000 2.081 157 R HA -0.103 4.233 4.340 -0.008 0.000 0.235 157 R C 2.514 178.820 176.300 0.009 0.000 1.131 157 R CA 1.233 57.338 56.100 0.009 0.000 0.960 157 R CB -0.515 29.788 30.300 0.005 0.000 0.856 157 R HN 0.523 nan 8.270 nan 0.000 0.436 158 A N 1.437 124.261 122.820 0.008 0.000 1.877 158 A HA -0.128 4.188 4.320 -0.008 0.000 0.216 158 A C 2.420 180.011 177.584 0.013 0.000 1.186 158 A CA 1.741 53.783 52.037 0.008 0.000 0.620 158 A CB -0.665 18.338 19.000 0.005 0.000 0.822 158 A HN 0.395 nan 8.150 nan 0.000 0.443 159 A N -0.977 121.851 122.820 0.014 0.000 1.908 159 A HA -0.254 4.061 4.320 -0.008 0.000 0.218 159 A C 2.154 179.753 177.584 0.025 0.000 1.181 159 A CA 1.781 53.830 52.037 0.020 0.000 0.627 159 A CB -0.634 18.377 19.000 0.019 0.000 0.818 159 A HN 0.650 nan 8.150 nan 0.000 0.445 160 Q N -0.413 119.401 119.800 0.023 0.000 2.061 160 Q HA -0.158 4.177 4.340 -0.008 0.000 0.204 160 Q C 2.495 178.509 176.000 0.024 0.000 0.984 160 Q CA 1.876 57.694 55.803 0.025 0.000 0.846 160 Q CB -0.208 28.543 28.738 0.021 0.000 0.902 160 Q HN 0.687 nan 8.270 nan 0.000 0.421 161 S N 0.380 116.091 115.700 0.019 0.000 2.370 161 S HA -0.144 4.321 4.470 -0.008 0.000 0.226 161 S C 1.760 176.372 174.600 0.020 0.000 1.033 161 S CA 1.125 59.335 58.200 0.017 0.000 1.011 161 S CB -0.121 63.087 63.200 0.013 0.000 0.852 161 S HN 0.480 nan 8.310 nan 0.000 0.457 162 A N 0.449 123.282 122.820 0.021 0.000 2.238 162 A HA 0.226 4.542 4.320 -0.008 0.000 0.208 162 A C 0.705 178.306 177.584 0.029 0.000 1.177 162 A CA 0.613 52.664 52.037 0.023 0.000 0.804 162 A CB -0.374 18.639 19.000 0.022 0.000 0.823 162 A HN 0.399 nan 8.150 nan 0.000 0.482 163 D N -2.250 118.170 120.400 0.033 0.000 2.772 163 D HA -0.147 4.488 4.640 -0.008 0.000 0.233 163 D C 0.068 176.399 176.300 0.051 0.000 1.143 163 D CA 0.908 54.933 54.000 0.042 0.000 0.700 163 D CB -1.421 39.402 40.800 0.039 0.000 1.076 163 D HN 0.735 nan 8.370 nan 0.000 0.430 164 A N -0.392 122.458 122.820 0.049 0.000 2.312 164 A HA 0.664 4.979 4.320 -0.008 0.000 0.328 164 A C 0.329 177.951 177.584 0.063 0.000 1.158 164 A CA -0.487 51.583 52.037 0.055 0.000 0.821 164 A CB 1.467 20.492 19.000 0.042 0.000 1.170 164 A HN 0.279 nan 8.150 nan 0.000 0.490 165 V N 2.177 122.140 119.914 0.081 0.000 2.585 165 V HA 0.074 4.189 4.120 -0.008 0.000 0.296 165 V C 0.287 176.392 176.094 0.018 0.000 1.035 165 V CA 0.014 62.360 62.300 0.077 0.000 1.084 165 V CB 1.029 32.921 31.823 0.115 0.000 0.953 165 V HN 0.529 nan 8.190 nan 0.000 0.483 166 V N 7.260 127.179 119.914 0.009 0.000 2.353 166 V HA 0.316 4.431 4.120 -0.008 0.000 0.264 166 V C 0.100 176.154 176.094 -0.067 0.000 1.049 166 V CA -0.009 62.284 62.300 -0.013 0.000 0.896 166 V CB 0.880 32.709 31.823 0.011 0.000 1.025 166 V HN 0.883 nan 8.190 nan 0.000 0.475 167 M N 6.659 126.201 119.600 -0.097 0.000 2.125 167 M HA 0.593 5.069 4.480 -0.008 0.000 0.321 167 M C -1.562 174.666 176.300 -0.120 0.000 0.983 167 M CA -0.383 54.818 55.300 -0.165 0.000 0.934 167 M CB 1.479 33.941 32.600 -0.231 0.000 1.542 167 M HN 0.398 nan 8.290 nan 0.000 0.424 168 V N 4.677 124.501 119.914 -0.150 0.000 2.448 168 V HA 0.343 4.458 4.120 -0.008 0.000 0.295 168 V C -0.307 175.647 176.094 -0.232 0.000 1.025 168 V CA -0.867 61.337 62.300 -0.161 0.000 0.859 168 V CB 1.669 33.396 31.823 -0.161 0.000 0.988 168 V HN 0.838 nan 8.190 nan 0.000 0.431 169 N N 3.918 122.523 118.700 -0.158 0.000 2.415 169 N HA 0.329 5.065 4.740 -0.008 0.000 0.246 169 N C 0.331 175.720 175.510 -0.203 0.000 1.078 169 N CA -0.224 52.735 53.050 -0.152 0.000 0.942 169 N CB 1.457 39.910 38.487 -0.058 0.000 1.140 169 N HN 0.835 nan 8.380 nan 0.000 0.501 170 A N 2.992 125.608 122.820 -0.340 0.000 3.051 170 A HA 0.292 4.608 4.320 -0.008 0.000 0.257 170 A C 0.179 177.712 177.584 -0.085 0.000 1.785 170 A CA -0.201 51.627 52.037 -0.348 0.000 1.420 170 A CB -0.765 17.832 19.000 -0.672 0.000 1.063 170 A HN 0.493 nan 8.150 nan 0.000 0.630 171 S N 1.043 116.722 115.700 -0.035 0.000 2.546 171 S HA 0.705 5.171 4.470 -0.008 0.000 0.272 171 S C -3.188 171.428 174.600 0.025 0.000 1.140 171 S CA -1.342 56.861 58.200 0.006 0.000 0.920 171 S CB 1.692 64.886 63.200 -0.010 0.000 1.083 171 S HN 0.267 nan 8.310 nan 0.000 0.476 172 P HA 0.408 nan 4.420 nan 0.000 0.276 172 P C -0.618 176.724 177.300 0.070 0.000 1.252 172 P CA -0.385 62.745 63.100 0.050 0.000 0.802 172 P CB 0.483 32.209 31.700 0.044 0.000 1.035 173 A N 0.581 123.455 122.820 0.090 0.000 2.310 173 A HA 0.504 4.819 4.320 -0.008 0.000 0.260 173 A C 1.370 179.003 177.584 0.082 0.000 1.112 173 A CA 0.465 52.555 52.037 0.088 0.000 0.804 173 A CB -1.369 17.702 19.000 0.118 0.000 1.081 173 A HN 0.853 nan 8.150 nan 0.000 0.499 174 G N -1.472 107.360 108.800 0.054 0.000 2.176 174 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.253 174 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.253 174 G C 0.221 175.143 174.900 0.036 0.000 0.979 174 G CA 0.355 45.484 45.100 0.049 0.000 0.641 174 G HN 0.849 nan 8.290 nan 0.000 0.530 175 Q N 0.675 120.501 119.800 0.044 0.000 2.432 175 Q HA 0.269 4.604 4.340 -0.008 0.000 0.264 175 Q C 0.206 176.211 176.000 0.009 0.000 1.035 175 Q CA 0.174 55.997 55.803 0.034 0.000 0.908 175 Q CB 0.660 29.433 28.738 0.059 0.000 1.280 175 Q HN 0.546 nan 8.270 nan 0.000 0.455 176 D N 0.627 121.024 120.400 -0.006 0.000 2.472 176 D HA -0.064 4.572 4.640 -0.008 0.000 0.248 176 D C 1.208 177.477 176.300 -0.052 0.000 1.174 176 D CA 0.231 54.216 54.000 -0.025 0.000 0.883 176 D CB 0.616 41.400 40.800 -0.026 0.000 1.149 176 D HN 0.433 nan 8.370 nan 0.000 0.488 177 R N 2.314 122.776 120.500 -0.064 0.000 2.094 177 R HA -0.222 4.113 4.340 -0.008 0.000 0.239 177 R C 2.021 178.240 176.300 -0.135 0.000 1.137 177 R CA 2.123 58.160 56.100 -0.106 0.000 0.943 177 R CB -0.255 29.991 30.300 -0.090 0.000 0.850 177 R HN 0.658 nan 8.270 nan 0.000 0.433 178 S N -0.102 115.537 115.700 -0.100 0.000 2.399 178 S HA -0.171 4.294 4.470 -0.008 0.000 0.231 178 S C 2.032 176.569 174.600 -0.104 0.000 1.022 178 S CA 1.317 59.457 58.200 -0.100 0.000 0.983 178 S CB -0.478 62.679 63.200 -0.071 0.000 0.803 178 S HN 0.544 nan 8.310 nan 0.000 0.480 179 S N 1.884 117.531 115.700 -0.088 0.000 2.442 179 S HA 0.104 4.569 4.470 -0.008 0.000 0.236 179 S C 1.568 176.105 174.600 -0.106 0.000 1.007 179 S CA 0.759 58.914 58.200 -0.076 0.000 0.965 179 S CB -0.713 62.459 63.200 -0.047 0.000 0.773 179 S HN 0.589 nan 8.310 nan 0.000 0.504 180 L N 0.145 121.262 121.223 -0.176 0.000 2.640 180 L HA 0.253 4.588 4.340 -0.008 0.000 0.230 180 L C 2.594 179.224 176.870 -0.400 0.000 1.123 180 L CA 0.005 54.668 54.840 -0.295 0.000 0.900 180 L CB -0.299 41.500 42.059 -0.434 0.000 1.146 180 L HN 0.281 nan 8.230 nan 0.000 0.484 181 Q N 0.449 120.076 119.800 -0.288 0.000 2.050 181 Q HA -0.199 4.137 4.340 -0.008 0.000 0.202 181 Q C 1.396 177.269 176.000 -0.211 0.000 0.980 181 Q CA 1.669 57.308 55.803 -0.274 0.000 0.840 181 Q CB 0.046 28.671 28.738 -0.189 0.000 0.898 181 Q HN 0.452 nan 8.270 nan 0.000 0.424 182 D N 0.532 120.846 120.400 -0.144 0.000 2.117 182 D HA -0.141 4.494 4.640 -0.008 0.000 0.198 182 D C 1.834 178.089 176.300 -0.074 0.000 0.982 182 D CA 0.688 54.633 54.000 -0.092 0.000 0.828 182 D CB -0.204 40.559 40.800 -0.062 0.000 0.967 182 D HN 0.083 nan 8.370 nan 0.000 0.464 183 L N 1.086 122.266 121.223 -0.072 0.000 2.017 183 L HA -0.081 4.254 4.340 -0.008 0.000 0.208 183 L C 2.157 179.057 176.870 0.050 0.000 1.073 183 L CA 1.708 56.556 54.840 0.013 0.000 0.745 183 L CB -0.886 41.223 42.059 0.083 0.000 0.894 183 L HN -0.017 nan 8.230 nan 0.000 0.432 184 A N -0.549 122.174 122.820 -0.162 0.000 1.908 184 A HA -0.175 4.141 4.320 -0.008 0.000 0.218 184 A C 2.438 179.997 177.584 -0.043 0.000 1.181 184 A CA 1.957 53.901 52.037 -0.154 0.000 0.627 184 A CB -1.190 17.354 19.000 -0.760 0.000 0.818 184 A HN 0.569 nan 8.150 nan 0.000 0.445 185 A N -0.847 121.918 122.820 -0.092 0.000 1.972 185 A HA -0.021 4.295 4.320 -0.008 0.000 0.219 185 A C 2.095 179.667 177.584 -0.019 0.000 1.169 185 A CA 1.518 53.519 52.037 -0.060 0.000 0.635 185 A CB -0.407 18.551 19.000 -0.071 0.000 0.810 185 A HN 0.614 nan 8.150 nan 0.000 0.446 186 I N -1.291 119.281 120.570 0.003 0.000 3.427 186 I HA 0.226 4.392 4.170 -0.008 0.000 0.288 186 I C 1.149 177.288 176.117 0.036 0.000 1.249 186 I CA 0.147 61.458 61.300 0.017 0.000 1.421 186 I CB -0.017 37.992 38.000 0.016 0.000 1.086 186 I HN 0.261 nan 8.210 nan 0.000 0.448 187 A N 0.808 123.667 122.820 0.065 0.000 2.450 187 A HA 0.074 4.389 4.320 -0.008 0.000 0.255 187 A C 0.627 178.226 177.584 0.026 0.000 1.096 187 A CA -0.136 51.936 52.037 0.059 0.000 0.778 187 A CB 0.140 19.207 19.000 0.113 0.000 1.031 187 A HN 0.332 nan 8.150 nan 0.000 0.494 188 D N 0.922 121.335 120.400 0.021 0.000 2.162 188 D HA 0.058 4.694 4.640 -0.008 0.000 0.205 188 D C 0.146 176.489 176.300 0.071 0.000 0.964 188 D CA 1.452 55.491 54.000 0.065 0.000 0.847 188 D CB 0.184 41.055 40.800 0.118 0.000 0.988 188 D HN 0.282 nan 8.370 nan 0.000 0.480 189 V N 1.566 121.446 119.914 -0.056 0.000 2.531 189 V HA 0.360 4.476 4.120 -0.008 0.000 0.301 189 V C -0.147 175.843 176.094 -0.174 0.000 1.034 189 V CA -0.785 61.424 62.300 -0.151 0.000 0.865 189 V CB 2.636 34.124 31.823 -0.557 0.000 0.995 189 V HN -0.244 nan 8.190 nan 0.000 0.424 190 V N 5.853 125.687 119.914 -0.134 0.000 2.540 190 V HA 0.559 4.674 4.120 -0.008 0.000 0.302 190 V C -0.363 175.696 176.094 -0.059 0.000 1.035 190 V CA -0.462 61.699 62.300 -0.231 0.000 0.873 190 V CB 2.008 33.506 31.823 -0.543 0.000 0.992 190 V HN 0.716 nan 8.190 nan 0.000 0.428 191 I N 3.963 124.453 120.570 -0.132 0.000 2.378 191 I HA 0.849 5.015 4.170 -0.008 0.000 0.291 191 I C 0.142 176.182 176.117 -0.129 0.000 0.992 191 I CA -0.314 60.949 61.300 -0.061 0.000 1.154 191 I CB 1.706 39.714 38.000 0.014 0.000 1.315 191 I HN 0.735 nan 8.210 nan 0.000 0.448 192 A N 4.616 127.351 122.820 -0.140 0.000 2.589 192 A HA 0.624 4.940 4.320 -0.008 0.000 0.296 192 A C -0.914 176.562 177.584 -0.181 0.000 1.062 192 A CA -0.862 51.089 52.037 -0.144 0.000 0.686 192 A CB 1.454 20.399 19.000 -0.091 0.000 1.282 192 A HN 0.756 nan 8.150 nan 0.000 0.404 193 N N 0.565 119.185 118.700 -0.133 0.000 2.327 193 N HA 0.195 4.931 4.740 -0.008 0.000 0.257 193 N C 0.452 175.903 175.510 -0.099 0.000 1.281 193 N CA 0.362 53.336 53.050 -0.127 0.000 0.942 193 N CB 0.185 38.623 38.487 -0.082 0.000 1.199 193 N HN 0.670 nan 8.380 nan 0.000 0.532 194 E N -1.571 118.583 120.200 -0.077 0.000 2.077 194 E HA -0.269 4.076 4.350 -0.008 0.000 0.193 194 E C 1.362 177.965 176.600 0.006 0.000 0.989 194 E CA 1.338 57.702 56.400 -0.061 0.000 0.800 194 E CB -0.314 29.359 29.700 -0.045 0.000 0.746 194 E HN 0.722 nan 8.360 nan 0.000 0.452 195 H N 1.063 120.108 119.070 -0.042 0.000 2.321 195 H HA -0.071 4.480 4.556 -0.008 0.000 0.300 195 H C 1.744 177.078 175.328 0.011 0.000 1.087 195 H CA 1.882 57.923 56.048 -0.013 0.000 1.319 195 H CB 0.169 29.923 29.762 -0.014 0.000 1.379 195 H HN 0.107 nan 8.280 nan 0.000 0.501 196 E N -0.154 120.045 120.200 -0.001 0.000 2.110 196 E HA -0.155 4.191 4.350 -0.008 0.000 0.193 196 E C 2.343 178.958 176.600 0.025 0.000 0.988 196 E CA 0.775 57.164 56.400 -0.019 0.000 0.804 196 E CB -0.141 29.564 29.700 0.010 0.000 0.745 196 E HN 0.620 nan 8.360 nan 0.000 0.458 197 A N 1.776 124.607 122.820 0.017 0.000 1.902 197 A HA -0.218 4.098 4.320 -0.008 0.000 0.217 197 A C 1.824 179.516 177.584 0.180 0.000 1.181 197 A CA 1.395 53.510 52.037 0.129 0.000 0.623 197 A CB -0.460 18.481 19.000 -0.098 0.000 0.818 197 A HN 0.148 nan 8.150 nan 0.000 0.443 198 N N 0.611 119.335 118.700 0.039 0.000 2.272 198 N HA -0.123 4.612 4.740 -0.008 0.000 0.185 198 N C 0.362 175.883 175.510 0.019 0.000 1.014 198 N CA 1.444 54.503 53.050 0.014 0.000 0.870 198 N CB -0.297 38.155 38.487 -0.059 0.000 0.975 198 N HN 0.443 nan 8.380 nan 0.000 0.433 199 D N -1.313 119.100 120.400 0.023 0.000 2.349 199 D HA -0.009 4.626 4.640 -0.008 0.000 0.214 199 D C -0.030 176.362 176.300 0.152 0.000 1.063 199 D CA -0.056 53.967 54.000 0.038 0.000 0.847 199 D CB 0.105 40.901 40.800 -0.007 0.000 0.933 199 D HN 0.291 nan 8.370 nan 0.000 0.513 200 W N 2.015 123.310 121.300 -0.008 0.000 2.338 200 W HA 0.161 4.817 4.660 -0.008 0.000 0.307 200 W C -1.840 174.653 176.519 -0.042 0.000 1.167 200 W CA -2.124 55.212 57.345 -0.015 0.000 1.208 200 W CB 1.677 31.153 29.460 0.027 0.000 1.228 200 W HN -0.106 nan 8.180 nan 0.000 0.499 201 P HA -0.117 nan 4.420 nan 0.000 0.218 201 P C -0.224 176.902 177.300 -0.289 0.000 1.149 201 P CA 1.364 64.231 63.100 -0.389 0.000 0.817 201 P CB 0.343 31.749 31.700 -0.490 0.000 0.785 202 S N -3.658 111.825 115.700 -0.361 0.000 2.537 202 S HA 0.574 5.040 4.470 -0.008 0.000 0.271 202 S C -3.310 171.194 174.600 -0.161 0.000 1.148 202 S CA -1.638 56.446 58.200 -0.193 0.000 0.868 202 S CB 1.428 64.518 63.200 -0.184 0.000 1.115 202 S HN -0.280 nan 8.310 nan 0.000 0.461 203 P HA 0.460 nan 4.420 nan 0.000 0.275 203 P C -2.315 174.824 177.300 -0.268 0.000 1.227 203 P CA -1.029 61.856 63.100 -0.358 0.000 0.781 203 P CB -0.030 31.588 31.700 -0.137 0.000 0.906 204 P HA 0.162 nan 4.420 nan 0.000 0.297 204 P C 0.534 177.743 177.300 -0.152 0.000 1.307 204 P CA -0.206 62.788 63.100 -0.177 0.000 0.773 204 P CB 0.457 32.061 31.700 -0.160 0.000 1.265 205 T N -1.270 113.199 114.554 -0.141 0.000 2.699 205 T HA -0.111 4.235 4.350 -0.008 0.000 0.268 205 T C 0.506 174.986 174.700 -0.366 0.000 1.036 205 T CA 1.559 63.498 62.100 -0.268 0.000 1.147 205 T CB -0.606 68.064 68.868 -0.330 0.000 0.862 205 T HN 0.442 nan 8.240 nan 0.000 0.446 206 H N -0.383 118.740 119.070 0.089 0.000 2.991 206 H HA 0.326 4.878 4.556 -0.008 0.000 0.304 206 H C -1.446 173.912 175.328 0.050 0.000 1.040 206 H CA -1.022 55.118 56.048 0.154 0.000 1.410 206 H CB 0.496 30.568 29.762 0.517 0.000 1.529 206 H HN 0.071 nan 8.280 nan 0.000 0.509 207 F N 3.876 123.685 119.950 -0.236 0.000 2.385 207 F HA 0.295 4.817 4.527 -0.008 0.000 0.360 207 F C -0.456 175.233 175.800 -0.184 0.000 1.122 207 F CA -1.115 56.764 58.000 -0.201 0.000 1.090 207 F CB 0.990 39.865 39.000 -0.208 0.000 1.150 207 F HN 0.132 nan 8.300 nan 0.000 0.472 208 V N 7.996 127.999 119.914 0.149 0.000 2.334 208 V HA 0.354 4.470 4.120 -0.008 0.000 0.281 208 V C -0.233 175.778 176.094 -0.138 0.000 1.016 208 V CA -0.605 61.737 62.300 0.070 0.000 0.832 208 V CB 1.387 33.358 31.823 0.247 0.000 0.999 208 V HN 0.434 nan 8.190 nan 0.000 0.439 209 I N 4.687 125.108 120.570 -0.248 0.000 2.355 209 I HA 0.375 4.541 4.170 -0.008 0.000 0.288 209 I C 0.791 176.743 176.117 -0.276 0.000 0.999 209 I CA 0.011 61.113 61.300 -0.331 0.000 1.163 209 I CB 2.058 39.807 38.000 -0.418 0.000 1.316 209 I HN 0.721 nan 8.210 nan 0.000 0.454 210 T N 4.529 118.876 114.554 -0.346 0.000 2.897 210 T HA 0.554 4.900 4.350 -0.008 0.000 0.294 210 T C 0.217 174.775 174.700 -0.236 0.000 1.004 210 T CA -0.504 61.350 62.100 -0.409 0.000 1.106 210 T CB 0.854 69.368 68.868 -0.590 0.000 0.949 210 T HN 0.452 nan 8.240 nan 0.000 0.520 211 L N 2.494 123.611 121.223 -0.176 0.000 3.255 211 L HA 0.422 4.757 4.340 -0.008 0.000 0.293 211 L C 1.639 178.465 176.870 -0.073 0.000 1.302 211 L CA -0.555 54.223 54.840 -0.104 0.000 0.977 211 L CB -0.554 41.463 42.059 -0.070 0.000 1.390 211 L HN 1.199 nan 8.230 nan 0.000 0.588 212 G N 1.436 110.185 108.800 -0.086 0.000 2.672 212 G HA2 -0.443 3.513 3.960 -0.008 0.000 0.324 212 G HA3 -0.443 3.513 3.960 -0.008 0.000 0.324 212 G C 1.157 176.043 174.900 -0.025 0.000 1.286 212 G CA 1.490 46.559 45.100 -0.051 0.000 1.004 212 G HN 0.387 nan 8.290 nan 0.000 0.548 213 V N -1.090 118.817 119.914 -0.012 0.000 2.453 213 V HA -0.143 3.973 4.120 -0.008 0.000 0.252 213 V C 2.505 178.605 176.094 0.010 0.000 1.068 213 V CA 2.980 65.282 62.300 0.003 0.000 1.070 213 V CB -0.704 31.120 31.823 0.002 0.000 0.664 213 V HN 0.645 nan 8.190 nan 0.000 0.461 214 R N 1.069 121.570 120.500 0.002 0.000 2.323 214 R HA 0.331 4.666 4.340 -0.008 0.000 0.198 214 R C 1.585 177.901 176.300 0.026 0.000 0.988 214 R CA 0.681 56.788 56.100 0.012 0.000 1.041 214 R CB -0.206 30.096 30.300 0.003 0.000 0.926 214 R HN 0.806 nan 8.270 nan 0.000 0.476 215 G N 0.730 109.546 108.800 0.026 0.000 2.833 215 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.260 215 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.260 215 G C -0.489 174.422 174.900 0.018 0.000 1.412 215 G CA -0.230 44.908 45.100 0.064 0.000 0.986 215 G HN 0.588 nan 8.290 nan 0.000 0.556 216 A N -0.191 122.666 122.820 0.062 0.000 2.609 216 A HA 0.935 5.250 4.320 -0.008 0.000 0.291 216 A C -0.253 177.359 177.584 0.046 0.000 1.096 216 A CA 0.610 52.657 52.037 0.017 0.000 0.684 216 A CB 1.360 20.424 19.000 0.106 0.000 1.282 216 A HN 1.843 nan 8.150 nan 0.000 0.412 217 R N -0.363 120.127 120.500 -0.016 0.000 2.854 217 R HA 0.772 5.108 4.340 -0.008 0.000 0.271 217 R C -1.661 174.598 176.300 -0.068 0.000 0.994 217 R CA -0.646 55.437 56.100 -0.029 0.000 0.945 217 R CB 1.481 31.743 30.300 -0.063 0.000 1.194 217 R HN 0.857 nan 8.270 nan 0.000 0.476 218 Y N 1.126 121.215 120.300 -0.351 0.000 2.409 218 Y HA 0.606 5.151 4.550 -0.008 0.000 0.343 218 Y C -1.554 174.133 175.900 -0.354 0.000 0.973 218 Y CA -0.957 56.891 58.100 -0.420 0.000 1.064 218 Y CB 2.260 40.219 38.460 -0.835 0.000 1.207 218 Y HN 0.508 nan 8.280 nan 0.000 0.452 219 V N 6.526 126.003 119.914 -0.729 0.000 2.623 219 V HA 0.975 5.091 4.120 -0.008 0.000 0.304 219 V C -0.630 175.063 176.094 -0.667 0.000 1.054 219 V CA 0.535 62.534 62.300 -0.502 0.000 0.882 219 V CB 1.049 32.767 31.823 -0.175 0.000 1.002 219 V HN 1.248 nan 8.190 nan 0.000 0.424 220 G N 4.063 112.611 108.800 -0.420 0.000 2.335 220 G HA2 0.539 4.495 3.960 -0.008 0.000 0.291 220 G HA3 0.539 4.495 3.960 -0.008 0.000 0.291 220 G C 0.619 175.607 174.900 0.147 0.000 1.261 220 G CA 0.020 45.009 45.100 -0.185 0.000 0.871 220 G HN 1.526 nan 8.290 nan 0.000 0.491 221 A N -0.659 122.258 122.820 0.161 0.000 2.032 221 A HA 0.031 4.347 4.320 -0.008 0.000 0.221 221 A C 1.618 179.393 177.584 0.317 0.000 1.165 221 A CA 2.658 54.807 52.037 0.187 0.000 0.645 221 A CB -0.390 18.669 19.000 0.099 0.000 0.807 221 A HN 0.443 nan 8.150 nan 0.000 0.453 222 D N -1.487 119.241 120.400 0.545 0.000 2.340 222 D HA 0.379 5.014 4.640 -0.008 0.000 0.220 222 D C 1.181 177.762 176.300 0.470 0.000 1.039 222 D CA 1.291 55.548 54.000 0.428 0.000 0.866 222 D CB 0.425 41.392 40.800 0.279 0.000 0.913 222 D HN 0.623 nan 8.370 nan 0.000 0.523 223 G N -0.847 108.266 108.800 0.521 0.000 2.297 223 G HA2 -0.021 3.934 3.960 -0.008 0.000 0.209 223 G HA3 -0.021 3.934 3.960 -0.008 0.000 0.209 223 G C -1.433 173.713 174.900 0.410 0.000 1.267 223 G CA -0.402 44.953 45.100 0.424 0.000 1.127 223 G HN 0.103 nan 8.290 nan 0.000 0.498 224 V N 0.852 120.988 119.914 0.369 0.000 2.567 224 V HA 0.777 4.892 4.120 -0.008 0.000 0.298 224 V C -0.574 175.698 176.094 0.297 0.000 1.047 224 V CA 0.100 62.512 62.300 0.186 0.000 0.880 224 V CB 0.762 32.656 31.823 0.119 0.000 1.009 224 V HN 1.695 nan 8.190 nan 0.000 0.429 225 F N 1.343 121.411 119.950 0.196 0.000 2.719 225 F HA 0.752 5.274 4.527 -0.008 0.000 0.309 225 F C -0.731 175.142 175.800 0.122 0.000 1.138 225 F CA -1.024 57.053 58.000 0.128 0.000 0.943 225 F CB 1.273 40.330 39.000 0.094 0.000 1.304 225 F HN 0.298 nan 8.300 nan 0.000 0.445 226 E N 1.401 121.789 120.200 0.313 0.000 2.277 226 E HA 0.565 4.911 4.350 -0.008 0.000 0.274 226 E C -1.046 175.729 176.600 0.292 0.000 1.022 226 E CA -0.830 55.695 56.400 0.210 0.000 0.853 226 E CB 2.592 32.371 29.700 0.132 0.000 1.086 226 E HN 0.523 nan 8.360 nan 0.000 0.397 227 V N 4.148 124.200 119.914 0.229 0.000 2.380 227 V HA 0.237 4.352 4.120 -0.008 0.000 0.286 227 V C -2.347 173.836 176.094 0.149 0.000 1.015 227 V CA -1.908 60.524 62.300 0.220 0.000 0.834 227 V CB 1.484 33.473 31.823 0.277 0.000 1.009 227 V HN 0.459 nan 8.190 nan 0.000 0.428 228 P HA 0.400 nan 4.420 nan 0.000 0.275 228 P C -0.454 176.896 177.300 0.085 0.000 1.228 228 P CA -0.005 63.144 63.100 0.081 0.000 0.786 228 P CB 0.906 32.642 31.700 0.059 0.000 0.927 229 A N 3.885 126.750 122.820 0.075 0.000 2.303 229 A HA 0.640 4.955 4.320 -0.008 0.000 0.317 229 A C -2.255 175.360 177.584 0.051 0.000 1.149 229 A CA -1.663 50.419 52.037 0.075 0.000 0.822 229 A CB -0.844 18.204 19.000 0.079 0.000 1.131 229 A HN 0.401 nan 8.150 nan 0.000 0.493 230 P HA 0.156 nan 4.420 nan 0.000 0.266 230 P C -0.230 177.087 177.300 0.029 0.000 1.195 230 P CA 0.348 63.467 63.100 0.032 0.000 0.768 230 P CB 0.258 31.975 31.700 0.028 0.000 0.838 231 T N 1.996 116.563 114.554 0.022 0.000 2.851 231 T HA 0.416 4.762 4.350 -0.008 0.000 0.298 231 T C 0.292 175.002 174.700 0.017 0.000 0.977 231 T CA -0.281 61.830 62.100 0.018 0.000 1.126 231 T CB 0.054 68.930 68.868 0.015 0.000 0.916 231 T HN 0.349 nan 8.240 nan 0.000 0.529 232 V N 0.329 120.253 119.914 0.016 0.000 3.181 232 V HA 0.776 4.892 4.120 -0.008 0.000 0.308 232 V C -0.434 175.667 176.094 0.012 0.000 1.214 232 V CA -1.185 61.124 62.300 0.015 0.000 1.053 232 V CB 2.129 33.962 31.823 0.018 0.000 1.069 232 V HN 0.718 nan 8.190 nan 0.000 0.441 233 T N 2.688 117.248 114.554 0.010 0.000 2.853 233 T HA 0.546 4.891 4.350 -0.008 0.000 0.317 233 T C -2.576 172.129 174.700 0.009 0.000 1.059 233 T CA -0.805 61.300 62.100 0.008 0.000 0.954 233 T CB 0.575 69.447 68.868 0.007 0.000 0.994 233 T HN 0.730 nan 8.240 nan 0.000 0.479 234 P HA 0.148 nan 4.420 nan 0.000 0.267 234 P C 0.384 177.688 177.300 0.007 0.000 1.200 234 P CA -0.244 62.861 63.100 0.009 0.000 0.772 234 P CB 0.799 32.504 31.700 0.007 0.000 0.855 235 V N 0.270 120.189 119.914 0.007 0.000 3.013 235 V HA 0.182 4.297 4.120 -0.008 0.000 0.238 235 V C 0.122 176.219 176.094 0.005 0.000 1.161 235 V CA 1.091 63.394 62.300 0.006 0.000 1.170 235 V CB -0.037 31.790 31.823 0.006 0.000 0.917 235 V HN 0.544 nan 8.190 nan 0.000 0.478 236 D N -0.510 119.894 120.400 0.006 0.000 2.452 236 D HA 0.162 4.798 4.640 -0.008 0.000 0.226 236 D C 0.691 176.996 176.300 0.008 0.000 1.366 236 D CA 0.558 54.561 54.000 0.006 0.000 0.986 236 D CB 1.725 42.528 40.800 0.005 0.000 1.420 236 D HN 0.224 nan 8.370 nan 0.000 0.583 237 T N 0.348 114.905 114.554 0.006 0.000 3.113 237 T HA 0.350 4.695 4.350 -0.008 0.000 0.256 237 T C 1.007 175.712 174.700 0.008 0.000 1.131 237 T CA 0.357 62.462 62.100 0.007 0.000 1.074 237 T CB 0.041 68.910 68.868 0.002 0.000 0.944 237 T HN 0.434 nan 8.240 nan 0.000 0.516 238 A N 0.511 123.334 122.820 0.006 0.000 2.511 238 A HA 0.527 4.843 4.320 -0.008 0.000 0.242 238 A C 1.741 179.332 177.584 0.012 0.000 1.069 238 A CA 0.248 52.289 52.037 0.006 0.000 0.763 238 A CB -1.015 17.986 19.000 0.003 0.000 1.001 238 A HN 1.438 nan 8.150 nan 0.000 0.498 239 G N 0.791 109.600 108.800 0.015 0.000 2.225 239 G HA2 -0.077 3.878 3.960 -0.008 0.000 0.254 239 G HA3 -0.077 3.878 3.960 -0.008 0.000 0.254 239 G C 1.274 176.197 174.900 0.037 0.000 0.988 239 G CA 1.150 46.264 45.100 0.023 0.000 0.625 239 G HN 1.965 nan 8.290 nan 0.000 0.527 240 A N 0.486 123.329 122.820 0.037 0.000 1.933 240 A HA 0.325 4.641 4.320 -0.008 0.000 0.218 240 A C 2.791 180.427 177.584 0.086 0.000 1.175 240 A CA 2.323 54.396 52.037 0.059 0.000 0.628 240 A CB -1.010 18.018 19.000 0.047 0.000 0.814 240 A HN 1.637 nan 8.150 nan 0.000 0.444 241 G N -0.182 108.648 108.800 0.050 0.000 2.418 241 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.217 241 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.217 241 G C 1.141 176.102 174.900 0.102 0.000 1.158 241 G CA 1.188 46.316 45.100 0.046 0.000 0.771 241 G HN 0.461 nan 8.290 nan 0.000 0.545 242 D N 0.199 120.643 120.400 0.074 0.000 2.144 242 D HA -0.071 4.564 4.640 -0.008 0.000 0.200 242 D C 2.767 179.121 176.300 0.090 0.000 0.978 242 D CA 0.560 54.604 54.000 0.073 0.000 0.833 242 D CB -0.324 40.503 40.800 0.046 0.000 0.961 242 D HN 0.204 nan 8.370 nan 0.000 0.470 243 V N 0.958 120.928 119.914 0.093 0.000 2.295 243 V HA -0.233 3.882 4.120 -0.008 0.000 0.246 243 V C 2.178 178.337 176.094 0.109 0.000 1.049 243 V CA 1.288 63.638 62.300 0.083 0.000 1.024 243 V CB -0.621 31.245 31.823 0.071 0.000 0.648 243 V HN 0.100 nan 8.190 nan 0.000 0.447 244 F N 1.333 121.292 119.950 0.016 0.000 2.091 244 F HA -0.264 4.258 4.527 -0.009 0.000 0.299 244 F C 2.306 178.119 175.800 0.022 0.000 1.103 244 F CA 1.937 59.950 58.000 0.022 0.000 1.228 244 F CB -0.408 38.602 39.000 0.017 0.000 0.984 244 F HN 0.090 nan 8.300 nan 0.000 0.477 245 A N 0.167 123.160 122.820 0.288 0.000 1.877 245 A HA -0.050 4.265 4.320 -0.008 0.000 0.216 245 A C 2.448 180.057 177.584 0.043 0.000 1.186 245 A CA 1.658 53.797 52.037 0.170 0.000 0.620 245 A CB -1.810 17.270 19.000 0.132 0.000 0.822 245 A HN 0.523 nan 8.150 nan 0.000 0.443 246 G N -0.707 108.117 108.800 0.039 0.000 2.418 246 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.217 246 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.217 246 G C 1.473 176.369 174.900 -0.007 0.000 1.158 246 G CA 1.245 46.357 45.100 0.019 0.000 0.771 246 G HN 0.326 nan 8.290 nan 0.000 0.545 247 V N 0.451 120.340 119.914 -0.041 0.000 2.453 247 V HA -0.068 4.047 4.120 -0.008 0.000 0.247 247 V C 2.656 178.698 176.094 -0.086 0.000 1.048 247 V CA 1.341 63.599 62.300 -0.069 0.000 1.049 247 V CB -0.282 31.482 31.823 -0.099 0.000 0.672 247 V HN 0.322 nan 8.190 nan 0.000 0.457 248 L N 0.818 121.952 121.223 -0.148 0.000 2.017 248 L HA -0.108 4.227 4.340 -0.008 0.000 0.208 248 L C 2.502 179.414 176.870 0.069 0.000 1.073 248 L CA 2.317 57.113 54.840 -0.073 0.000 0.745 248 L CB -0.790 41.185 42.059 -0.139 0.000 0.894 248 L HN 0.238 nan 8.230 nan 0.000 0.432 249 A N -0.656 122.177 122.820 0.022 0.000 1.902 249 A HA -0.136 4.179 4.320 -0.008 0.000 0.217 249 A C 2.391 180.022 177.584 0.080 0.000 1.181 249 A CA 1.700 53.765 52.037 0.047 0.000 0.623 249 A CB -1.138 17.873 19.000 0.019 0.000 0.818 249 A HN 0.534 nan 8.150 nan 0.000 0.443 250 A N -0.725 122.123 122.820 0.048 0.000 2.121 250 A HA -0.099 4.217 4.320 -0.008 0.000 0.218 250 A C 1.756 179.369 177.584 0.048 0.000 1.154 250 A CA 1.478 53.539 52.037 0.040 0.000 0.679 250 A CB -0.337 18.672 19.000 0.016 0.000 0.795 250 A HN 0.600 nan 8.150 nan 0.000 0.458 251 N N -2.478 116.263 118.700 0.068 0.000 2.210 251 N HA 0.011 4.746 4.740 -0.008 0.000 0.203 251 N C -0.198 175.357 175.510 0.075 0.000 1.175 251 N CA -0.322 52.755 53.050 0.045 0.000 0.894 251 N CB 0.172 38.660 38.487 0.002 0.000 1.041 251 N HN 0.637 nan 8.380 nan 0.000 0.506 252 W N 5.685 126.956 121.300 -0.048 0.000 2.322 252 W HA 0.103 4.758 4.660 -0.008 0.000 0.328 252 W C -2.201 174.298 176.519 -0.033 0.000 1.395 252 W CA -0.606 56.712 57.345 -0.045 0.000 1.267 252 W CB 0.462 29.903 29.460 -0.032 0.000 1.259 252 W HN -0.030 nan 8.180 nan 0.000 0.560 253 P HA 0.015 nan 4.420 nan 0.000 0.268 253 P C -0.253 177.079 177.300 0.054 0.000 1.205 253 P CA 0.237 63.270 63.100 -0.110 0.000 0.771 253 P CB 0.478 32.041 31.700 -0.227 0.000 0.858 254 R N 2.059 122.597 120.500 0.063 0.000 2.756 254 R HA 0.124 4.459 4.340 -0.008 0.000 0.264 254 R C 0.086 176.433 176.300 0.079 0.000 1.026 254 R CA -0.392 55.761 56.100 0.088 0.000 1.121 254 R CB -0.356 29.979 30.300 0.058 0.000 0.999 254 R HN 0.349 nan 8.270 nan 0.000 0.449 255 N N 2.556 121.316 118.700 0.101 0.000 2.407 255 N HA -0.014 4.721 4.740 -0.008 0.000 0.250 255 N C -1.395 174.151 175.510 0.060 0.000 1.236 255 N CA -0.929 52.178 53.050 0.096 0.000 0.879 255 N CB 0.420 38.966 38.487 0.098 0.000 1.088 255 N HN 0.601 nan 8.380 nan 0.000 0.450 256 P HA 0.127 nan 4.420 nan 0.000 0.251 256 P C 0.611 177.948 177.300 0.062 0.000 1.223 256 P CA 0.265 63.410 63.100 0.075 0.000 0.796 256 P CB 0.308 32.045 31.700 0.061 0.000 1.068 257 G N 0.915 109.723 108.800 0.015 0.000 2.697 257 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.240 257 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.240 257 G C -0.426 174.438 174.900 -0.060 0.000 1.346 257 G CA -0.052 45.016 45.100 -0.054 0.000 0.887 257 G HN 0.782 nan 8.290 nan 0.000 0.569 258 S N -1.438 114.187 115.700 -0.124 0.000 2.570 258 S HA 0.768 5.233 4.470 -0.008 0.000 0.270 258 S C -1.923 172.580 174.600 -0.162 0.000 1.149 258 S CA -0.306 57.833 58.200 -0.102 0.000 0.837 258 S CB 2.374 65.520 63.200 -0.090 0.000 1.124 258 S HN 0.469 nan 8.310 nan 0.000 0.465 259 P HA -0.035 nan 4.420 nan 0.000 0.216 259 P C 1.625 178.798 177.300 -0.211 0.000 1.150 259 P CA 2.164 65.175 63.100 -0.149 0.000 0.837 259 P CB -0.164 31.485 31.700 -0.084 0.000 0.786 260 A N -0.120 122.595 122.820 -0.176 0.000 1.902 260 A HA -0.243 4.072 4.320 -0.008 0.000 0.217 260 A C 2.138 179.598 177.584 -0.207 0.000 1.181 260 A CA 1.777 53.708 52.037 -0.178 0.000 0.623 260 A CB -1.207 17.714 19.000 -0.132 0.000 0.818 260 A HN 0.190 nan 8.150 nan 0.000 0.443 261 E N -0.702 119.361 120.200 -0.229 0.000 2.107 261 E HA -0.128 4.217 4.350 -0.008 0.000 0.191 261 E C 2.328 178.682 176.600 -0.411 0.000 0.982 261 E CA 0.877 57.117 56.400 -0.267 0.000 0.809 261 E CB -0.103 29.448 29.700 -0.248 0.000 0.756 261 E HN 0.537 nan 8.360 nan 0.000 0.459 262 R N 0.235 120.396 120.500 -0.564 0.000 2.090 262 R HA -0.086 4.250 4.340 -0.008 0.000 0.228 262 R C 2.376 178.399 176.300 -0.462 0.000 1.110 262 R CA 0.599 56.177 56.100 -0.870 0.000 0.973 262 R CB -0.267 29.382 30.300 -1.085 0.000 0.869 262 R HN 0.109 nan 8.270 nan 0.000 0.440 263 L N 1.488 122.525 121.223 -0.309 0.000 2.046 263 L HA -0.156 4.180 4.340 -0.008 0.000 0.208 263 L C 2.382 179.170 176.870 -0.137 0.000 1.077 263 L CA 1.738 56.463 54.840 -0.191 0.000 0.747 263 L CB -0.500 41.396 42.059 -0.271 0.000 0.896 263 L HN 0.018 nan 8.230 nan 0.000 0.432 264 R N -0.543 119.858 120.500 -0.165 0.000 2.081 264 R HA -0.172 4.164 4.340 -0.008 0.000 0.235 264 R C 2.140 178.382 176.300 -0.098 0.000 1.131 264 R CA 1.484 57.511 56.100 -0.120 0.000 0.960 264 R CB -0.412 29.812 30.300 -0.125 0.000 0.856 264 R HN 0.503 nan 8.270 nan 0.000 0.436 265 A N 1.229 123.971 122.820 -0.130 0.000 1.883 265 A HA -0.153 4.163 4.320 -0.008 0.000 0.217 265 A C 2.246 179.818 177.584 -0.021 0.000 1.186 265 A CA 1.353 53.354 52.037 -0.059 0.000 0.624 265 A CB -0.601 18.384 19.000 -0.025 0.000 0.822 265 A HN 0.353 nan 8.150 nan 0.000 0.444 266 L N -1.179 120.062 121.223 0.030 0.000 2.012 266 L HA -0.224 4.112 4.340 -0.008 0.000 0.210 266 L C 2.904 179.802 176.870 0.046 0.000 1.073 266 L CA 1.744 56.643 54.840 0.099 0.000 0.748 266 L CB -0.473 41.727 42.059 0.234 0.000 0.891 266 L HN 0.349 nan 8.230 nan 0.000 0.431 267 R N -0.383 120.134 120.500 0.028 0.000 2.081 267 R HA -0.139 4.196 4.340 -0.008 0.000 0.235 267 R C 2.459 178.755 176.300 -0.007 0.000 1.131 267 R CA 1.365 57.479 56.100 0.023 0.000 0.960 267 R CB -0.270 30.029 30.300 -0.003 0.000 0.856 267 R HN 0.327 nan 8.270 nan 0.000 0.436 268 R N 0.090 120.564 120.500 -0.043 0.000 2.081 268 R HA -0.064 4.272 4.340 -0.008 0.000 0.235 268 R C 2.335 178.574 176.300 -0.102 0.000 1.131 268 R CA 1.355 57.420 56.100 -0.058 0.000 0.960 268 R CB -0.336 29.929 30.300 -0.059 0.000 0.856 268 R HN 0.212 nan 8.270 nan 0.000 0.436 269 A N 0.535 123.224 122.820 -0.219 0.000 1.898 269 A HA -0.166 4.150 4.320 -0.008 0.000 0.216 269 A C 2.372 179.792 177.584 -0.272 0.000 1.181 269 A CA 1.281 53.022 52.037 -0.493 0.000 0.620 269 A CB -0.775 17.519 19.000 -1.177 0.000 0.819 269 A HN 0.429 nan 8.150 nan 0.000 0.442 270 C N -1.141 118.153 119.300 -0.009 0.000 2.429 270 C HA 0.059 4.515 4.460 -0.008 0.000 0.277 270 C C 3.335 178.413 174.990 0.147 0.000 1.262 270 C CA 0.859 60.036 59.018 0.266 0.000 1.733 270 C CB -1.230 26.658 27.740 0.247 0.000 2.010 270 C HN 0.699 nan 8.230 nan 0.000 0.483 271 A N 0.316 123.175 122.820 0.066 0.000 1.898 271 A HA 0.083 4.398 4.320 -0.008 0.000 0.216 271 A C 2.358 179.967 177.584 0.041 0.000 1.181 271 A CA 2.016 54.080 52.037 0.045 0.000 0.620 271 A CB -0.929 18.082 19.000 0.019 0.000 0.819 271 A HN 0.567 nan 8.150 nan 0.000 0.442 272 A N -0.406 122.427 122.820 0.022 0.000 1.902 272 A HA 0.109 4.424 4.320 -0.008 0.000 0.217 272 A C 2.417 180.039 177.584 0.063 0.000 1.181 272 A CA 1.956 54.007 52.037 0.024 0.000 0.623 272 A CB -1.421 17.573 19.000 -0.009 0.000 0.818 272 A HN 0.741 nan 8.150 nan 0.000 0.443 273 G N -0.452 108.420 108.800 0.120 0.000 2.440 273 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.218 273 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.218 273 G C 1.755 176.716 174.900 0.102 0.000 1.154 273 G CA 1.574 46.771 45.100 0.162 0.000 0.767 273 G HN 0.806 nan 8.290 nan 0.000 0.552 274 A N 0.710 123.585 122.820 0.091 0.000 1.877 274 A HA 0.055 4.370 4.320 -0.008 0.000 0.216 274 A C 2.451 180.061 177.584 0.043 0.000 1.186 274 A CA 1.396 53.468 52.037 0.060 0.000 0.620 274 A CB -0.510 18.523 19.000 0.054 0.000 0.822 274 A HN 0.351 nan 8.150 nan 0.000 0.443 275 L N -0.712 120.535 121.223 0.040 0.000 2.079 275 L HA -0.244 4.091 4.340 -0.008 0.000 0.210 275 L C 3.012 179.900 176.870 0.029 0.000 1.081 275 L CA 1.097 55.954 54.840 0.029 0.000 0.752 275 L CB -0.532 41.541 42.059 0.023 0.000 0.896 275 L HN 0.457 nan 8.230 nan 0.000 0.433 276 A N -0.140 122.702 122.820 0.037 0.000 2.067 276 A HA -0.181 4.135 4.320 -0.008 0.000 0.219 276 A C 2.333 179.934 177.584 0.030 0.000 1.158 276 A CA 1.874 53.932 52.037 0.035 0.000 0.661 276 A CB -0.812 18.216 19.000 0.047 0.000 0.801 276 A HN 0.537 nan 8.150 nan 0.000 0.452 277 T N -2.413 112.159 114.554 0.029 0.000 3.118 277 T HA 0.148 4.493 4.350 -0.008 0.000 0.260 277 T C 1.373 176.083 174.700 0.017 0.000 1.139 277 T CA 0.815 62.928 62.100 0.022 0.000 1.085 277 T CB -0.370 68.511 68.868 0.021 0.000 0.934 277 T HN 0.332 nan 8.240 nan 0.000 0.518 278 L N 0.810 122.044 121.223 0.017 0.000 2.558 278 L HA 0.327 4.662 4.340 -0.008 0.000 0.225 278 L C -0.022 176.855 176.870 0.011 0.000 1.128 278 L CA -0.138 54.710 54.840 0.013 0.000 0.868 278 L CB 0.276 42.343 42.059 0.014 0.000 1.006 278 L HN 0.185 nan 8.230 nan 0.000 0.454 279 V N -1.083 118.839 119.914 0.013 0.000 2.604 279 V HA 0.263 4.379 4.120 -0.008 0.000 0.305 279 V C 0.276 176.375 176.094 0.010 0.000 1.043 279 V CA -0.676 61.631 62.300 0.011 0.000 0.888 279 V CB 1.901 33.733 31.823 0.014 0.000 0.995 279 V HN -0.002 nan 8.190 nan 0.000 0.429 280 S N 2.825 118.529 115.700 0.007 0.000 2.562 280 S HA 0.564 5.030 4.470 -0.008 0.000 0.281 280 S C 0.583 175.186 174.600 0.004 0.000 1.333 280 S CA 0.749 58.952 58.200 0.004 0.000 1.052 280 S CB 0.749 63.949 63.200 0.001 0.000 0.884 280 S HN 1.763 nan 8.310 nan 0.000 0.506 281 G N 0.317 109.117 108.800 0.001 0.000 2.781 281 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.683 281 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.683 281 G C 0.459 175.361 174.900 0.003 0.000 1.390 281 G CA -0.285 44.813 45.100 -0.002 0.000 0.850 281 G HN 1.462 nan 8.290 nan 0.000 0.557 282 V N -2.189 117.724 119.914 -0.002 0.000 3.307 282 V HA 0.542 4.657 4.120 -0.008 0.000 0.253 282 V C 2.237 178.341 176.094 0.017 0.000 1.149 282 V CA 2.062 64.366 62.300 0.006 0.000 1.112 282 V CB 0.154 31.977 31.823 -0.000 0.000 0.777 282 V HN 2.015 nan 8.190 nan 0.000 0.464 283 G N -0.611 108.195 108.800 0.011 0.000 2.603 283 G HA2 0.039 3.995 3.960 -0.008 0.000 0.214 283 G HA3 0.039 3.995 3.960 -0.008 0.000 0.214 283 G C 0.893 175.866 174.900 0.120 0.000 1.140 283 G CA 0.750 45.878 45.100 0.047 0.000 0.800 283 G HN 0.518 nan 8.290 nan 0.000 0.533 284 D N -0.368 120.074 120.400 0.070 0.000 2.535 284 D HA 0.066 4.701 4.640 -0.008 0.000 0.229 284 D C 1.715 178.037 176.300 0.037 0.000 1.238 284 D CA -0.097 53.941 54.000 0.063 0.000 0.824 284 D CB 0.427 41.259 40.800 0.055 0.000 1.045 284 D HN 0.396 nan 8.370 nan 0.000 0.500 285 C N -0.374 118.946 119.300 0.034 0.000 2.697 285 C HA 0.651 5.107 4.460 -0.008 0.000 0.267 285 C C 1.304 176.310 174.990 0.025 0.000 1.278 285 C CA -0.817 58.216 59.018 0.026 0.000 1.708 285 C CB -1.155 26.600 27.740 0.025 0.000 1.860 285 C HN 0.168 nan 8.230 nan 0.000 0.589 286 A N 3.384 126.218 122.820 0.025 0.000 2.454 286 A HA 0.596 4.911 4.320 -0.008 0.000 0.260 286 A C -1.743 175.848 177.584 0.011 0.000 1.106 286 A CA -0.684 51.364 52.037 0.019 0.000 0.780 286 A CB -0.028 18.980 19.000 0.014 0.000 1.044 286 A HN 0.585 nan 8.150 nan 0.000 0.498 287 P HA 0.436 nan 4.420 nan 0.000 0.276 287 P C -0.155 177.144 177.300 -0.001 0.000 1.244 287 P CA -0.205 62.898 63.100 0.005 0.000 0.801 287 P CB 1.175 32.879 31.700 0.007 0.000 1.006 288 A N 1.286 124.105 122.820 -0.002 0.000 2.313 288 A HA 0.476 4.791 4.320 -0.008 0.000 0.261 288 A C 1.680 179.259 177.584 -0.007 0.000 1.090 288 A CA 0.172 52.206 52.037 -0.006 0.000 0.807 288 A CB -0.323 18.674 19.000 -0.006 0.000 1.055 288 A HN 0.564 nan 8.150 nan 0.000 0.492 289 A N 0.743 123.558 122.820 -0.009 0.000 1.940 289 A HA 0.089 4.405 4.320 -0.008 0.000 0.219 289 A C 2.334 179.912 177.584 -0.010 0.000 1.176 289 A CA 2.517 54.547 52.037 -0.011 0.000 0.631 289 A CB -1.109 17.884 19.000 -0.011 0.000 0.814 289 A HN 1.685 nan 8.150 nan 0.000 0.446 290 A N -0.189 122.626 122.820 -0.008 0.000 1.902 290 A HA 0.144 4.460 4.320 -0.008 0.000 0.217 290 A C 2.495 180.076 177.584 -0.006 0.000 1.181 290 A CA 2.101 54.134 52.037 -0.007 0.000 0.623 290 A CB -0.981 18.015 19.000 -0.006 0.000 0.818 290 A HN 1.097 nan 8.150 nan 0.000 0.443 291 A N -0.224 122.593 122.820 -0.004 0.000 1.969 291 A HA -0.032 4.283 4.320 -0.008 0.000 0.218 291 A C 2.090 179.673 177.584 -0.002 0.000 1.169 291 A CA 1.420 53.455 52.037 -0.002 0.000 0.635 291 A CB -0.566 18.434 19.000 0.001 0.000 0.810 291 A HN 0.510 nan 8.150 nan 0.000 0.445 292 I N -0.037 120.530 120.570 -0.005 0.000 2.202 292 I HA -0.229 3.936 4.170 -0.008 0.000 0.242 292 I C 1.915 178.027 176.117 -0.008 0.000 1.091 292 I CA 1.380 62.676 61.300 -0.007 0.000 1.368 292 I CB -0.520 37.472 38.000 -0.013 0.000 1.058 292 I HN 0.248 nan 8.210 nan 0.000 0.410 293 D N 1.420 121.813 120.400 -0.011 0.000 2.106 293 D HA -0.225 4.411 4.640 -0.008 0.000 0.191 293 D C 2.265 178.560 176.300 -0.009 0.000 0.997 293 D CA 1.866 55.858 54.000 -0.012 0.000 0.834 293 D CB -0.380 40.413 40.800 -0.013 0.000 0.956 293 D HN 0.378 nan 8.370 nan 0.000 0.448 294 A N 1.240 124.056 122.820 -0.006 0.000 1.883 294 A HA -0.113 4.202 4.320 -0.008 0.000 0.217 294 A C 2.361 179.944 177.584 -0.002 0.000 1.186 294 A CA 2.656 54.691 52.037 -0.004 0.000 0.624 294 A CB -0.833 18.165 19.000 -0.003 0.000 0.822 294 A HN 0.266 nan 8.150 nan 0.000 0.444 295 A N -0.723 122.097 122.820 0.000 0.000 1.972 295 A HA 0.005 4.321 4.320 -0.008 0.000 0.219 295 A C 2.151 179.738 177.584 0.004 0.000 1.169 295 A CA 1.484 53.523 52.037 0.004 0.000 0.635 295 A CB -0.470 18.535 19.000 0.008 0.000 0.810 295 A HN 0.486 nan 8.150 nan 0.000 0.446 296 L N -1.636 119.587 121.223 -0.001 0.000 2.162 296 L HA -0.060 4.275 4.340 -0.008 0.000 0.205 296 L C 2.816 179.683 176.870 -0.005 0.000 1.086 296 L CA 0.755 55.593 54.840 -0.003 0.000 0.778 296 L CB -0.394 41.660 42.059 -0.009 0.000 0.928 296 L HN 0.327 nan 8.230 nan 0.000 0.446 297 R N 0.192 120.688 120.500 -0.007 0.000 2.080 297 R HA -0.179 4.157 4.340 -0.008 0.000 0.236 297 R C 2.301 178.598 176.300 -0.004 0.000 1.137 297 R CA 1.597 57.693 56.100 -0.007 0.000 0.943 297 R CB -0.546 29.750 30.300 -0.007 0.000 0.846 297 R HN 0.328 nan 8.270 nan 0.000 0.431 298 A N 1.095 123.914 122.820 -0.002 0.000 2.125 298 A HA -0.129 4.186 4.320 -0.008 0.000 0.219 298 A C 0.307 177.892 177.584 0.002 0.000 1.156 298 A CA 0.646 52.683 52.037 0.000 0.000 0.671 298 A CB -0.540 18.461 19.000 0.002 0.000 0.794 298 A HN 0.556 nan 8.150 nan 0.000 0.459 299 N N 0.000 118.701 118.700 0.002 0.000 1.763 299 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 299 N CA 0.000 53.053 53.050 0.004 0.000 0.885 299 N CB 0.000 38.488 38.487 0.002 0.000 1.341 299 N HN 0.000 nan 8.380 nan 0.000 0.667