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 3kke_1_B DATA FIRST_RESID 50 DATA SEQUENCE NARARALRHS RSGTIGLIVP DVNNAVFADM FSGVQMAASG HSTDVLLGQI DATA SEQUENCE DAPPRGTQQL SRLVSEGRVD GVLLQRREDF DDDMLAAVLE GVPAVTINSR DATA SEQUENCE VPGRVGSVIL DDQKGGGIAT EHLITLGHSR IAFISGTAIH DTAQRRKEGY DATA SEQUENCE LETLASAGLR SEAAWVVDAG WEADAGSAAL NTLYRGANLG KPDGPTAVVV DATA SEQUENCE ASVNAAVGAL STALRLGLRV PEDLSIVGIN TTWVSDTVYP ALTTVRLPLQ DATA SEQUENCE RLGEVAADVL MEHLGGRALT DTVVTQPTPE LLVRETTAPP T 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 50 N HA 0.000 nan 4.740 nan 0.000 0.220 50 N C 0.000 175.509 175.510 -0.002 0.000 1.280 50 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 50 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 51 A N 3.322 126.140 122.820 -0.002 0.000 1.897 51 A HA -0.035 4.283 4.320 -0.003 0.000 0.215 51 A C 2.269 179.852 177.584 -0.003 0.000 1.181 51 A CA 2.178 54.214 52.037 -0.002 0.000 0.620 51 A CB -0.453 18.546 19.000 -0.001 0.000 0.821 51 A HN 0.824 nan 8.150 nan 0.000 0.443 52 R N -0.506 119.992 120.500 -0.003 0.000 2.075 52 R HA 0.161 4.499 4.340 -0.003 0.000 0.232 52 R C 2.547 178.843 176.300 -0.007 0.000 1.126 52 R CA 2.153 58.250 56.100 -0.005 0.000 0.963 52 R CB -1.686 28.611 30.300 -0.005 0.000 0.858 52 R HN 0.880 nan 8.270 nan 0.000 0.435 53 A N 0.558 123.374 122.820 -0.007 0.000 1.902 53 A HA 0.009 4.327 4.320 -0.003 0.000 0.217 53 A C 2.773 180.353 177.584 -0.007 0.000 1.181 53 A CA 2.801 54.833 52.037 -0.009 0.000 0.623 53 A CB -0.933 18.062 19.000 -0.008 0.000 0.818 53 A HN 0.790 nan 8.150 nan 0.000 0.443 54 R N -0.594 119.903 120.500 -0.004 0.000 2.097 54 R HA -0.022 4.316 4.340 -0.003 0.000 0.236 54 R C 2.575 178.873 176.300 -0.003 0.000 1.135 54 R CA 2.652 58.750 56.100 -0.003 0.000 0.934 54 R CB -1.763 28.536 30.300 -0.002 0.000 0.846 54 R HN 1.063 nan 8.270 nan 0.000 0.431 55 A N 0.282 123.100 122.820 -0.003 0.000 2.015 55 A HA 0.165 4.483 4.320 -0.003 0.000 0.219 55 A C 2.493 180.075 177.584 -0.003 0.000 1.163 55 A CA 1.255 53.291 52.037 -0.002 0.000 0.646 55 A CB -0.257 18.742 19.000 -0.002 0.000 0.806 55 A HN 0.474 nan 8.150 nan 0.000 0.448 56 L N -0.828 120.391 121.223 -0.007 0.000 2.083 56 L HA -0.242 4.096 4.340 -0.003 0.000 0.209 56 L C 3.336 180.202 176.870 -0.007 0.000 1.083 56 L CA 1.445 56.279 54.840 -0.010 0.000 0.752 56 L CB -0.559 41.489 42.059 -0.018 0.000 0.899 56 L HN 0.536 nan 8.230 nan 0.000 0.433 57 R N -0.643 119.854 120.500 -0.005 0.000 2.081 57 R HA -0.216 4.122 4.340 -0.003 0.000 0.235 57 R C 2.134 178.436 176.300 0.003 0.000 1.131 57 R CA 2.064 58.164 56.100 0.000 0.000 0.960 57 R CB -2.386 27.916 30.300 0.002 0.000 0.856 57 R HN 0.703 nan 8.270 nan 0.000 0.436 58 H N -0.082 118.989 119.070 0.002 0.000 2.529 58 H HA 0.156 4.710 4.556 -0.003 0.000 0.277 58 H C 2.421 177.751 175.328 0.004 0.000 0.999 58 H CA 1.719 57.769 56.048 0.003 0.000 1.256 58 H CB -0.290 29.473 29.762 0.002 0.000 1.402 58 H HN 0.754 nan 8.280 nan 0.000 0.566 59 S N 0.152 115.853 115.700 0.002 0.000 2.593 59 S HA 0.094 4.562 4.470 -0.003 0.000 0.217 59 S C 0.621 175.224 174.600 0.005 0.000 0.966 59 S CA -0.419 57.783 58.200 0.003 0.000 0.914 59 S CB -0.116 63.085 63.200 0.001 0.000 0.776 59 S HN 0.479 nan 8.310 nan 0.000 0.523 60 R N 2.556 123.060 120.500 0.006 0.000 2.490 60 R HA 0.256 4.594 4.340 -0.003 0.000 0.280 60 R C 1.261 177.569 176.300 0.014 0.000 1.077 60 R CA 0.304 56.410 56.100 0.010 0.000 1.065 60 R CB 0.476 30.783 30.300 0.011 0.000 1.003 60 R HN 0.502 nan 8.270 nan 0.000 0.470 61 S N 0.349 116.059 115.700 0.017 0.000 2.593 61 S HA 0.056 4.524 4.470 -0.003 0.000 0.217 61 S C 1.186 175.799 174.600 0.023 0.000 0.966 61 S CA 0.129 58.340 58.200 0.019 0.000 0.914 61 S CB 0.024 63.236 63.200 0.020 0.000 0.776 61 S HN 0.882 nan 8.310 nan 0.000 0.523 62 G N 0.627 109.441 108.800 0.024 0.000 2.258 62 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.274 62 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.274 62 G C 0.038 174.958 174.900 0.032 0.000 1.021 62 G CA 0.536 45.653 45.100 0.029 0.000 0.798 62 G HN 0.682 nan 8.290 nan 0.000 0.507 63 T N 0.241 114.814 114.554 0.032 0.000 2.952 63 T HA 0.602 4.950 4.350 -0.003 0.000 0.305 63 T C 0.111 174.834 174.700 0.038 0.000 1.064 63 T CA -0.118 62.005 62.100 0.037 0.000 1.008 63 T CB 1.992 70.883 68.868 0.039 0.000 1.078 63 T HN 0.949 nan 8.240 nan 0.000 0.459 64 I N -0.455 120.140 120.570 0.041 0.000 2.530 64 I HA 0.916 5.084 4.170 -0.003 0.000 0.297 64 I C 0.341 176.493 176.117 0.058 0.000 1.011 64 I CA -1.156 60.169 61.300 0.043 0.000 1.107 64 I CB 1.789 39.808 38.000 0.032 0.000 1.285 64 I HN 0.694 nan 8.210 nan 0.000 0.436 65 G N 4.897 113.732 108.800 0.058 0.000 2.372 65 G HA2 0.526 4.484 3.960 -0.003 0.000 0.283 65 G HA3 0.526 4.484 3.960 -0.003 0.000 0.283 65 G C -1.168 173.781 174.900 0.082 0.000 1.177 65 G CA -0.473 44.668 45.100 0.069 0.000 0.842 65 G HN 0.590 nan 8.290 nan 0.000 0.503 66 L N 3.980 125.271 121.223 0.114 0.000 2.316 66 L HA 0.516 4.854 4.340 -0.003 0.000 0.280 66 L C -0.886 176.058 176.870 0.123 0.000 1.006 66 L CA -0.934 53.990 54.840 0.141 0.000 0.836 66 L CB 1.178 43.374 42.059 0.228 0.000 1.221 66 L HN 0.266 nan 8.230 nan 0.000 0.418 67 I N 7.026 127.646 120.570 0.084 0.000 2.330 67 I HA 0.508 4.677 4.170 -0.003 0.000 0.289 67 I C 0.013 176.152 176.117 0.037 0.000 1.001 67 I CA -0.560 60.766 61.300 0.043 0.000 1.193 67 I CB 1.316 39.327 38.000 0.017 0.000 1.345 67 I HN 0.445 nan 8.210 nan 0.000 0.461 68 V N 5.032 124.955 119.914 0.015 0.000 3.040 68 V HA 0.619 4.737 4.120 -0.003 0.000 0.312 68 V C -2.343 173.722 176.094 -0.049 0.000 1.115 68 V CA -1.740 60.566 62.300 0.010 0.000 0.998 68 V CB 1.966 33.822 31.823 0.056 0.000 1.042 68 V HN 0.334 nan 8.190 nan 0.000 0.433 69 P HA 0.067 nan 4.420 nan 0.000 0.215 69 P C -0.153 177.110 177.300 -0.060 0.000 1.153 69 P CA 1.636 64.709 63.100 -0.044 0.000 0.853 69 P CB 0.127 31.839 31.700 0.020 0.000 0.788 70 D N -3.587 116.760 120.400 -0.088 0.000 2.685 70 D HA 0.073 4.711 4.640 -0.003 0.000 0.236 70 D C 0.527 176.643 176.300 -0.306 0.000 1.233 70 D CA -0.509 53.395 54.000 -0.161 0.000 0.760 70 D CB 0.738 41.483 40.800 -0.092 0.000 1.410 70 D HN -0.205 nan 8.370 nan 0.000 0.439 71 V N 0.510 120.144 119.914 -0.467 0.000 3.141 71 V HA 0.110 4.228 4.120 -0.003 0.000 0.265 71 V C 1.280 177.171 176.094 -0.338 0.000 1.126 71 V CA 0.926 62.724 62.300 -0.837 0.000 1.141 71 V CB -0.565 30.776 31.823 -0.804 0.000 0.743 71 V HN 0.477 nan 8.190 nan 0.000 0.492 72 N N 1.201 119.805 118.700 -0.160 0.000 2.515 72 N HA 0.017 4.755 4.740 -0.003 0.000 0.185 72 N C 0.397 175.911 175.510 0.007 0.000 1.109 72 N CA 0.235 53.264 53.050 -0.036 0.000 0.903 72 N CB -0.548 37.922 38.487 -0.027 0.000 0.969 72 N HN 0.555 nan 8.380 nan 0.000 0.450 73 N N 0.556 119.260 118.700 0.007 0.000 2.395 73 N HA -0.017 4.721 4.740 -0.003 0.000 0.246 73 N C 1.131 176.669 175.510 0.047 0.000 1.246 73 N CA 0.155 53.223 53.050 0.031 0.000 0.879 73 N CB 0.666 39.180 38.487 0.045 0.000 1.098 73 N HN 0.066 nan 8.380 nan 0.000 0.444 74 A N 1.615 124.417 122.820 -0.031 0.000 1.940 74 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 74 A C 1.911 179.477 177.584 -0.030 0.000 1.176 74 A CA 2.126 54.129 52.037 -0.057 0.000 0.631 74 A CB -0.707 18.213 19.000 -0.132 0.000 0.814 74 A HN 0.611 nan 8.150 nan 0.000 0.446 75 V N -3.935 115.951 119.914 -0.047 0.000 3.306 75 V HA 0.021 4.139 4.120 -0.003 0.000 0.264 75 V C 2.022 178.142 176.094 0.043 0.000 1.149 75 V CA 1.303 63.580 62.300 -0.038 0.000 1.143 75 V CB -1.110 30.653 31.823 -0.099 0.000 0.767 75 V HN 0.360 nan 8.190 nan 0.000 0.476 76 F N 2.636 122.578 119.950 -0.015 0.000 2.069 76 F HA -0.046 4.479 4.527 -0.004 0.000 0.298 76 F C 2.463 178.313 175.800 0.083 0.000 1.113 76 F CA 1.985 60.002 58.000 0.027 0.000 1.214 76 F CB -0.902 38.100 39.000 0.005 0.000 0.978 76 F HN 0.232 nan 8.300 nan 0.000 0.474 77 A N 0.229 123.017 122.820 -0.054 0.000 1.859 77 A HA -0.255 4.063 4.320 -0.003 0.000 0.217 77 A C 2.047 179.579 177.584 -0.087 0.000 1.198 77 A CA 2.266 54.255 52.037 -0.081 0.000 0.629 77 A CB -1.251 17.800 19.000 0.086 0.000 0.830 77 A HN 0.495 nan 8.150 nan 0.000 0.446 78 D N -0.940 119.431 120.400 -0.049 0.000 2.144 78 D HA -0.133 4.505 4.640 -0.003 0.000 0.200 78 D C 1.948 178.195 176.300 -0.088 0.000 0.978 78 D CA 1.492 55.462 54.000 -0.052 0.000 0.833 78 D CB -0.383 40.397 40.800 -0.034 0.000 0.961 78 D HN 0.580 nan 8.370 nan 0.000 0.470 79 M N -0.336 119.202 119.600 -0.102 0.000 2.086 79 M HA -0.196 4.282 4.480 -0.003 0.000 0.261 79 M C 2.121 178.337 176.300 -0.139 0.000 1.067 79 M CA 1.344 56.586 55.300 -0.097 0.000 1.116 79 M CB -0.208 32.361 32.600 -0.051 0.000 1.348 79 M HN -0.033 nan 8.290 nan 0.000 0.407 80 F N 0.816 120.511 119.950 -0.425 0.000 2.095 80 F HA -0.243 4.282 4.527 -0.004 0.000 0.298 80 F C 2.758 178.417 175.800 -0.236 0.000 1.104 80 F CA 2.130 59.869 58.000 -0.434 0.000 1.232 80 F CB -0.908 37.588 39.000 -0.840 0.000 0.987 80 F HN 0.371 nan 8.300 nan 0.000 0.475 81 S N -0.056 115.492 115.700 -0.253 0.000 2.387 81 S HA -0.152 4.316 4.470 -0.003 0.000 0.230 81 S C 2.344 176.784 174.600 -0.266 0.000 1.035 81 S CA 1.674 59.722 58.200 -0.254 0.000 1.014 81 S CB -1.300 61.846 63.200 -0.090 0.000 0.836 81 S HN 0.563 nan 8.310 nan 0.000 0.466 82 G N 0.504 109.181 108.800 -0.204 0.000 2.394 82 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.215 82 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.215 82 G C 1.495 176.281 174.900 -0.190 0.000 1.165 82 G CA 0.836 45.841 45.100 -0.159 0.000 0.784 82 G HN 0.474 nan 8.290 nan 0.000 0.535 83 V N 0.794 120.568 119.914 -0.234 0.000 2.287 83 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 83 V C 2.786 178.705 176.094 -0.292 0.000 1.053 83 V CA 2.402 64.569 62.300 -0.222 0.000 1.027 83 V CB -0.589 31.127 31.823 -0.179 0.000 0.646 83 V HN 0.524 nan 8.190 nan 0.000 0.447 84 Q N 0.074 119.559 119.800 -0.525 0.000 2.084 84 Q HA -0.254 4.084 4.340 -0.003 0.000 0.202 84 Q C 2.312 178.163 176.000 -0.248 0.000 0.978 84 Q CA 2.504 58.012 55.803 -0.491 0.000 0.844 84 Q CB -0.172 28.090 28.738 -0.794 0.000 0.898 84 Q HN 0.812 nan 8.270 nan 0.000 0.426 85 M N -1.478 117.996 119.600 -0.209 0.000 2.254 85 M HA 0.038 4.517 4.480 -0.003 0.000 0.265 85 M C 2.043 178.301 176.300 -0.069 0.000 1.066 85 M CA 1.618 56.849 55.300 -0.115 0.000 1.123 85 M CB -0.397 32.146 32.600 -0.094 0.000 1.388 85 M HN 0.142 nan 8.290 nan 0.000 0.425 86 A N 1.323 124.095 122.820 -0.079 0.000 1.855 86 A HA 0.122 4.440 4.320 -0.003 0.000 0.215 86 A C 2.542 180.119 177.584 -0.011 0.000 1.191 86 A CA 2.088 54.100 52.037 -0.042 0.000 0.613 86 A CB -1.243 17.713 19.000 -0.073 0.000 0.829 86 A HN 0.672 nan 8.150 nan 0.000 0.442 87 A N -0.473 122.320 122.820 -0.045 0.000 1.908 87 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 87 A C 2.432 180.032 177.584 0.027 0.000 1.181 87 A CA 2.262 54.293 52.037 -0.011 0.000 0.627 87 A CB -0.917 18.060 19.000 -0.038 0.000 0.818 87 A HN 0.466 nan 8.150 nan 0.000 0.445 88 S N -0.506 115.190 115.700 -0.006 0.000 2.402 88 S HA -0.016 4.452 4.470 -0.003 0.000 0.229 88 S C 2.024 176.635 174.600 0.018 0.000 1.021 88 S CA 0.856 59.057 58.200 0.001 0.000 0.974 88 S CB -0.569 62.617 63.200 -0.023 0.000 0.800 88 S HN 0.790 nan 8.310 nan 0.000 0.484 89 G N 0.344 109.167 108.800 0.039 0.000 2.462 89 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.220 89 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.220 89 G C 0.901 175.823 174.900 0.036 0.000 1.121 89 G CA 0.643 45.776 45.100 0.056 0.000 0.758 89 G HN 0.557 nan 8.290 nan 0.000 0.559 90 H N -0.452 118.605 119.070 -0.021 0.000 2.512 90 H HA 0.254 4.808 4.556 -0.003 0.000 0.276 90 H C 0.685 176.007 175.328 -0.011 0.000 1.126 90 H CA 0.197 56.237 56.048 -0.014 0.000 1.060 90 H CB 0.482 30.236 29.762 -0.013 0.000 1.646 90 H HN 0.191 nan 8.280 nan 0.000 0.571 91 S N 1.271 116.999 115.700 0.047 0.000 3.559 91 S HA -0.144 4.324 4.470 -0.003 0.000 0.369 91 S C 0.183 174.809 174.600 0.042 0.000 0.987 91 S CA 0.858 59.073 58.200 0.026 0.000 1.187 91 S CB -1.056 62.145 63.200 0.002 0.000 0.914 91 S HN 0.440 nan 8.310 nan 0.000 0.480 92 T N 2.166 116.752 114.554 0.052 0.000 2.841 92 T HA 0.380 4.728 4.350 -0.003 0.000 0.283 92 T C -0.185 174.535 174.700 0.033 0.000 1.000 92 T CA -0.830 61.297 62.100 0.045 0.000 0.977 92 T CB 1.299 70.198 68.868 0.051 0.000 0.979 92 T HN 0.141 nan 8.240 nan 0.000 0.446 93 D N 1.463 121.885 120.400 0.037 0.000 2.312 93 D HA 0.423 5.061 4.640 -0.003 0.000 0.248 93 D C -0.319 176.014 176.300 0.054 0.000 1.086 93 D CA -0.246 53.781 54.000 0.045 0.000 0.948 93 D CB 1.744 42.573 40.800 0.048 0.000 1.162 93 D HN 0.151 nan 8.370 nan 0.000 0.446 94 V N 1.872 121.836 119.914 0.082 0.000 2.417 94 V HA 0.288 4.406 4.120 -0.003 0.000 0.291 94 V C 0.036 176.215 176.094 0.142 0.000 1.024 94 V CA -0.833 61.538 62.300 0.118 0.000 0.861 94 V CB 1.722 33.643 31.823 0.162 0.000 0.985 94 V HN 0.324 nan 8.190 nan 0.000 0.436 95 L N 5.684 126.976 121.223 0.116 0.000 2.272 95 L HA 0.656 4.994 4.340 -0.003 0.000 0.289 95 L C -0.813 176.124 176.870 0.110 0.000 1.032 95 L CA -0.508 54.391 54.840 0.098 0.000 0.810 95 L CB 1.297 43.397 42.059 0.067 0.000 1.205 95 L HN 0.605 nan 8.230 nan 0.000 0.422 96 L N 5.224 126.508 121.223 0.101 0.000 2.325 96 L HA 0.945 5.283 4.340 -0.003 0.000 0.279 96 L C 0.091 176.983 176.870 0.036 0.000 1.054 96 L CA 0.314 55.209 54.840 0.090 0.000 0.804 96 L CB 1.453 43.554 42.059 0.070 0.000 1.200 96 L HN 0.721 nan 8.230 nan 0.000 0.436 97 G N 3.277 112.092 108.800 0.024 0.000 2.600 97 G HA2 0.582 4.540 3.960 -0.003 0.000 0.293 97 G HA3 0.582 4.540 3.960 -0.003 0.000 0.293 97 G C -1.909 172.981 174.900 -0.016 0.000 1.408 97 G CA -0.550 44.551 45.100 0.001 0.000 0.782 97 G HN 0.542 nan 8.290 nan 0.000 0.482 98 Q N -1.216 118.572 119.800 -0.021 0.000 2.456 98 Q HA 0.685 5.023 4.340 -0.003 0.000 0.284 98 Q C -0.781 175.211 176.000 -0.014 0.000 1.061 98 Q CA -0.854 54.929 55.803 -0.033 0.000 0.799 98 Q CB 3.200 31.910 28.738 -0.045 0.000 1.445 98 Q HN 0.798 nan 8.270 nan 0.000 0.411 99 I N -2.892 117.665 120.570 -0.020 0.000 2.828 99 I HA 0.634 4.802 4.170 -0.003 0.000 0.302 99 I C -1.023 175.137 176.117 0.071 0.000 1.101 99 I CA -1.014 60.301 61.300 0.026 0.000 1.031 99 I CB 2.187 40.213 38.000 0.043 0.000 1.231 99 I HN 0.365 nan 8.210 nan 0.000 0.427 100 D N 2.514 122.987 120.400 0.123 0.000 2.432 100 D HA 0.469 5.107 4.640 -0.003 0.000 0.258 100 D C 0.174 176.661 176.300 0.313 0.000 1.146 100 D CA -0.175 53.930 54.000 0.175 0.000 1.015 100 D CB 1.741 42.599 40.800 0.098 0.000 1.107 100 D HN 0.817 nan 8.370 nan 0.000 0.529 101 A N 1.327 124.295 122.820 0.247 0.000 2.555 101 A HA 0.242 4.561 4.320 -0.003 0.000 0.233 101 A C -2.036 175.536 177.584 -0.020 0.000 1.060 101 A CA -0.564 51.472 52.037 -0.001 0.000 0.759 101 A CB -0.516 18.419 19.000 -0.109 0.000 0.995 101 A HN 0.322 nan 8.150 nan 0.000 0.506 102 P HA 0.155 nan 4.420 nan 0.000 0.272 102 P C -1.907 175.358 177.300 -0.059 0.000 1.240 102 P CA -1.038 62.031 63.100 -0.052 0.000 0.791 102 P CB 0.011 31.668 31.700 -0.073 0.000 0.978 103 P HA -0.029 nan 4.420 nan 0.000 0.229 103 P C 1.480 178.787 177.300 0.012 0.000 1.160 103 P CA 0.624 63.719 63.100 -0.009 0.000 0.777 103 P CB 0.126 31.820 31.700 -0.009 0.000 0.814 104 R N 1.458 121.968 120.500 0.017 0.000 2.083 104 R HA -0.095 4.244 4.340 -0.003 0.000 0.237 104 R C 2.412 178.742 176.300 0.050 0.000 1.137 104 R CA 2.341 58.459 56.100 0.031 0.000 0.951 104 R CB -1.760 28.559 30.300 0.032 0.000 0.851 104 R HN 0.214 nan 8.270 nan 0.000 0.434 105 G N -1.357 107.490 108.800 0.079 0.000 2.422 105 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.218 105 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.218 105 G C 1.311 176.264 174.900 0.088 0.000 1.140 105 G CA 1.186 46.354 45.100 0.113 0.000 0.775 105 G HN 0.438 nan 8.290 nan 0.000 0.545 106 T N 1.033 115.627 114.554 0.068 0.000 2.652 106 T HA -0.166 4.182 4.350 -0.003 0.000 0.267 106 T C 2.424 177.149 174.700 0.040 0.000 1.039 106 T CA 1.616 63.746 62.100 0.050 0.000 1.153 106 T CB -0.276 68.611 68.868 0.032 0.000 0.863 106 T HN 0.381 nan 8.240 nan 0.000 0.428 107 Q N 0.759 120.579 119.800 0.034 0.000 2.077 107 Q HA -0.201 4.137 4.340 -0.003 0.000 0.206 107 Q C 2.615 178.634 176.000 0.031 0.000 0.989 107 Q CA 1.571 57.391 55.803 0.028 0.000 0.853 107 Q CB -0.259 28.493 28.738 0.024 0.000 0.907 107 Q HN 0.627 nan 8.270 nan 0.000 0.418 108 Q N 0.178 120.000 119.800 0.038 0.000 2.084 108 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 108 Q C 2.182 178.204 176.000 0.036 0.000 0.978 108 Q CA 1.091 56.916 55.803 0.036 0.000 0.844 108 Q CB -0.050 28.713 28.738 0.041 0.000 0.898 108 Q HN 0.387 nan 8.270 nan 0.000 0.426 109 L N -0.290 120.959 121.223 0.043 0.000 2.072 109 L HA -0.131 4.207 4.340 -0.003 0.000 0.205 109 L C 2.615 179.507 176.870 0.036 0.000 1.079 109 L CA 0.781 55.646 54.840 0.041 0.000 0.752 109 L CB -0.481 41.606 42.059 0.047 0.000 0.906 109 L HN 0.225 nan 8.230 nan 0.000 0.436 110 S N 0.213 115.934 115.700 0.035 0.000 2.359 110 S HA -0.217 4.251 4.470 -0.003 0.000 0.224 110 S C 2.123 176.739 174.600 0.027 0.000 1.035 110 S CA 1.448 59.666 58.200 0.030 0.000 1.018 110 S CB -0.065 63.151 63.200 0.027 0.000 0.876 110 S HN 0.322 nan 8.310 nan 0.000 0.448 111 R N 0.349 120.865 120.500 0.025 0.000 2.096 111 R HA 0.032 4.370 4.340 -0.003 0.000 0.235 111 R C 2.414 178.728 176.300 0.024 0.000 1.127 111 R CA 1.494 57.607 56.100 0.023 0.000 0.968 111 R CB -0.554 29.758 30.300 0.021 0.000 0.861 111 R HN 0.408 nan 8.270 nan 0.000 0.440 112 L N 0.128 121.367 121.223 0.027 0.000 2.043 112 L HA -0.227 4.112 4.340 -0.003 0.000 0.212 112 L C 2.241 179.127 176.870 0.028 0.000 1.075 112 L CA 1.236 56.093 54.840 0.028 0.000 0.752 112 L CB -0.338 41.740 42.059 0.031 0.000 0.891 112 L HN 0.086 nan 8.230 nan 0.000 0.432 113 V N -1.109 118.822 119.914 0.029 0.000 2.500 113 V HA -0.150 3.968 4.120 -0.003 0.000 0.243 113 V C 2.534 178.643 176.094 0.024 0.000 1.039 113 V CA 1.548 63.865 62.300 0.029 0.000 1.053 113 V CB 0.127 31.969 31.823 0.033 0.000 0.695 113 V HN 0.584 nan 8.190 nan 0.000 0.463 114 S N 0.321 116.034 115.700 0.023 0.000 2.428 114 S HA -0.129 4.339 4.470 -0.003 0.000 0.230 114 S C 1.517 176.127 174.600 0.017 0.000 1.014 114 S CA 1.138 59.349 58.200 0.019 0.000 0.957 114 S CB -0.395 62.816 63.200 0.018 0.000 0.784 114 S HN 0.718 nan 8.310 nan 0.000 0.499 115 E N 0.994 121.205 120.200 0.018 0.000 2.494 115 E HA 0.263 4.611 4.350 -0.003 0.000 0.193 115 E C 1.050 177.660 176.600 0.017 0.000 1.074 115 E CA 0.104 56.514 56.400 0.016 0.000 0.867 115 E CB -0.334 29.376 29.700 0.017 0.000 0.924 115 E HN 0.710 nan 8.360 nan 0.000 0.502 116 G N 2.180 110.991 108.800 0.018 0.000 2.198 116 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.260 116 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.260 116 G C 0.807 175.719 174.900 0.020 0.000 1.025 116 G CA 0.594 45.705 45.100 0.018 0.000 0.769 116 G HN 0.301 nan 8.290 nan 0.000 0.507 117 R N -0.948 119.566 120.500 0.023 0.000 2.127 117 R HA 0.334 4.672 4.340 -0.003 0.000 0.217 117 R C 1.311 177.629 176.300 0.029 0.000 1.074 117 R CA 1.460 57.575 56.100 0.025 0.000 0.991 117 R CB 0.221 30.536 30.300 0.025 0.000 0.895 117 R HN 0.934 nan 8.270 nan 0.000 0.450 118 V N -2.519 117.413 119.914 0.030 0.000 3.078 118 V HA 0.337 4.455 4.120 -0.003 0.000 0.311 118 V C -0.442 175.671 176.094 0.032 0.000 1.138 118 V CA -0.961 61.360 62.300 0.034 0.000 1.007 118 V CB 2.498 34.344 31.823 0.039 0.000 1.045 118 V HN -0.165 nan 8.190 nan 0.000 0.432 119 D N 1.653 122.072 120.400 0.032 0.000 2.271 119 D HA 0.379 5.017 4.640 -0.003 0.000 0.206 119 D C 0.787 177.112 176.300 0.041 0.000 0.967 119 D CA 1.845 55.863 54.000 0.030 0.000 0.867 119 D CB 0.892 41.706 40.800 0.024 0.000 0.960 119 D HN 1.103 nan 8.370 nan 0.000 0.509 120 G N -0.871 107.957 108.800 0.046 0.000 2.506 120 G HA2 0.448 4.407 3.960 -0.003 0.000 0.292 120 G HA3 0.448 4.407 3.960 -0.003 0.000 0.292 120 G C -1.949 172.980 174.900 0.049 0.000 1.425 120 G CA -0.450 44.683 45.100 0.056 0.000 0.788 120 G HN -0.047 nan 8.290 nan 0.000 0.490 121 V N 0.339 120.281 119.914 0.047 0.000 2.709 121 V HA 0.581 4.699 4.120 -0.003 0.000 0.308 121 V C -0.410 175.706 176.094 0.038 0.000 1.062 121 V CA -0.687 61.639 62.300 0.043 0.000 0.901 121 V CB 1.706 33.553 31.823 0.041 0.000 1.003 121 V HN 0.640 nan 8.190 nan 0.000 0.425 122 L N 6.037 127.286 121.223 0.043 0.000 2.289 122 L HA 0.636 4.974 4.340 -0.003 0.000 0.285 122 L C -0.567 176.330 176.870 0.046 0.000 1.049 122 L CA -0.314 54.550 54.840 0.040 0.000 0.804 122 L CB 1.401 43.486 42.059 0.044 0.000 1.195 122 L HN 0.462 nan 8.230 nan 0.000 0.428 123 L N 3.610 124.855 121.223 0.036 0.000 2.438 123 L HA 0.419 4.757 4.340 -0.003 0.000 0.270 123 L C -0.774 176.113 176.870 0.029 0.000 0.972 123 L CA -0.330 54.526 54.840 0.027 0.000 0.831 123 L CB 2.230 44.295 42.059 0.011 0.000 1.273 123 L HN 0.613 nan 8.230 nan 0.000 0.405 124 Q N 5.175 124.995 119.800 0.034 0.000 2.331 124 Q HA 0.301 4.639 4.340 -0.003 0.000 0.257 124 Q C -0.369 175.641 176.000 0.016 0.000 0.957 124 Q CA -0.672 55.169 55.803 0.063 0.000 0.923 124 Q CB 1.135 29.933 28.738 0.100 0.000 1.212 124 Q HN 0.580 nan 8.270 nan 0.000 0.443 125 R N 4.071 124.579 120.500 0.014 0.000 2.504 125 R HA -0.023 4.315 4.340 -0.003 0.000 0.291 125 R C -0.577 175.715 176.300 -0.014 0.000 0.974 125 R CA 0.396 56.445 56.100 -0.084 0.000 1.077 125 R CB 0.412 30.605 30.300 -0.179 0.000 0.926 125 R HN 0.673 nan 8.270 nan 0.000 0.407 126 R N 2.285 122.649 120.500 -0.226 0.000 2.643 126 R HA -0.055 4.283 4.340 -0.003 0.000 0.270 126 R C 1.293 177.640 176.300 0.078 0.000 1.061 126 R CA 0.379 56.420 56.100 -0.098 0.000 1.107 126 R CB 0.491 30.610 30.300 -0.301 0.000 0.999 126 R HN 0.714 nan 8.270 nan 0.000 0.460 127 E N 0.975 121.258 120.200 0.138 0.000 2.478 127 E HA -0.141 4.208 4.350 -0.003 0.000 0.198 127 E C -0.035 176.600 176.600 0.058 0.000 1.046 127 E CA 0.901 57.358 56.400 0.094 0.000 0.870 127 E CB 0.091 29.715 29.700 -0.127 0.000 0.818 127 E HN 0.599 nan 8.360 nan 0.000 0.527 128 D N 0.104 120.581 120.400 0.127 0.000 2.424 128 D HA 0.016 4.654 4.640 -0.003 0.000 0.220 128 D C -0.642 175.813 176.300 0.258 0.000 1.150 128 D CA -0.553 53.533 54.000 0.143 0.000 0.831 128 D CB -0.391 40.484 40.800 0.124 0.000 0.981 128 D HN 0.000 nan 8.370 nan 0.000 0.500 129 F N 2.637 122.570 119.950 -0.029 0.000 2.385 129 F HA 0.242 4.767 4.527 -0.003 0.000 0.360 129 F C 0.550 176.319 175.800 -0.053 0.000 1.122 129 F CA -1.809 56.170 58.000 -0.035 0.000 1.090 129 F CB 0.831 39.812 39.000 -0.032 0.000 1.150 129 F HN -0.144 nan 8.300 nan 0.000 0.472 130 D N 1.102 121.511 120.400 0.014 0.000 2.384 130 D HA 0.034 4.672 4.640 -0.003 0.000 0.244 130 D C 0.670 176.972 176.300 0.002 0.000 1.251 130 D CA -0.259 53.737 54.000 -0.006 0.000 0.961 130 D CB 0.708 41.486 40.800 -0.037 0.000 1.116 130 D HN 0.318 nan 8.370 nan 0.000 0.484 131 D N -0.621 119.777 120.400 -0.003 0.000 2.144 131 D HA -0.134 4.504 4.640 -0.003 0.000 0.199 131 D C 1.240 177.537 176.300 -0.006 0.000 0.984 131 D CA 0.971 54.974 54.000 0.003 0.000 0.834 131 D CB -0.216 40.584 40.800 -0.001 0.000 0.955 131 D HN 0.404 nan 8.370 nan 0.000 0.465 132 D N 0.071 120.454 120.400 -0.028 0.000 2.104 132 D HA -0.121 4.517 4.640 -0.003 0.000 0.194 132 D C 2.185 178.449 176.300 -0.060 0.000 0.994 132 D CA 0.826 54.803 54.000 -0.040 0.000 0.830 132 D CB -0.220 40.548 40.800 -0.052 0.000 0.959 132 D HN 0.275 nan 8.370 nan 0.000 0.452 133 M N -0.370 119.161 119.600 -0.115 0.000 2.175 133 M HA -0.096 4.382 4.480 -0.003 0.000 0.264 133 M C 2.066 178.339 176.300 -0.044 0.000 1.063 133 M CA 0.679 55.842 55.300 -0.229 0.000 1.119 133 M CB -0.077 32.163 32.600 -0.600 0.000 1.377 133 M HN -0.002 nan 8.290 nan 0.000 0.415 134 L N 0.587 121.869 121.223 0.098 0.000 2.072 134 L HA 0.029 4.367 4.340 -0.003 0.000 0.205 134 L C 2.542 179.474 176.870 0.103 0.000 1.079 134 L CA 1.866 56.831 54.840 0.208 0.000 0.752 134 L CB -0.883 41.281 42.059 0.175 0.000 0.906 134 L HN 0.196 nan 8.230 nan 0.000 0.436 135 A N -0.603 122.247 122.820 0.049 0.000 1.933 135 A HA -0.077 4.242 4.320 -0.003 0.000 0.218 135 A C 2.439 180.040 177.584 0.028 0.000 1.175 135 A CA 1.658 53.713 52.037 0.030 0.000 0.628 135 A CB -1.044 17.963 19.000 0.012 0.000 0.814 135 A HN 0.527 nan 8.150 nan 0.000 0.444 136 A N 0.001 122.832 122.820 0.018 0.000 1.877 136 A HA -0.033 4.285 4.320 -0.003 0.000 0.216 136 A C 2.339 179.943 177.584 0.034 0.000 1.186 136 A CA 2.258 54.301 52.037 0.010 0.000 0.620 136 A CB -1.260 17.729 19.000 -0.018 0.000 0.822 136 A HN 1.206 nan 8.150 nan 0.000 0.443 137 V N -2.170 117.785 119.914 0.068 0.000 2.667 137 V HA -0.050 4.068 4.120 -0.003 0.000 0.252 137 V C 2.008 178.143 176.094 0.069 0.000 1.065 137 V CA 1.826 64.179 62.300 0.088 0.000 1.083 137 V CB -0.684 31.237 31.823 0.163 0.000 0.692 137 V HN 0.430 nan 8.190 nan 0.000 0.468 138 L N 0.160 121.420 121.223 0.062 0.000 2.446 138 L HA 0.216 4.554 4.340 -0.003 0.000 0.219 138 L C 1.484 178.374 176.870 0.033 0.000 1.116 138 L CA 0.369 55.236 54.840 0.045 0.000 0.844 138 L CB -0.281 41.802 42.059 0.039 0.000 0.970 138 L HN 0.425 nan 8.230 nan 0.000 0.457 139 E N 1.040 121.258 120.200 0.030 0.000 2.498 139 E HA 0.048 4.396 4.350 -0.003 0.000 0.252 139 E C 1.011 177.626 176.600 0.025 0.000 1.025 139 E CA 0.730 57.143 56.400 0.023 0.000 0.938 139 E CB 0.154 29.865 29.700 0.018 0.000 0.947 139 E HN 0.359 nan 8.360 nan 0.000 0.478 140 G N 2.850 111.665 108.800 0.026 0.000 2.157 140 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.248 140 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.248 140 G C -0.056 174.866 174.900 0.036 0.000 0.979 140 G CA 0.109 45.227 45.100 0.030 0.000 0.650 140 G HN 0.502 nan 8.290 nan 0.000 0.529 141 V N 1.650 121.587 119.914 0.037 0.000 2.459 141 V HA 0.537 4.655 4.120 -0.003 0.000 0.295 141 V C -1.920 174.204 176.094 0.049 0.000 1.029 141 V CA -1.712 60.614 62.300 0.043 0.000 0.874 141 V CB 1.909 33.755 31.823 0.039 0.000 0.985 141 V HN 0.131 nan 8.190 nan 0.000 0.438 142 P HA 0.479 nan 4.420 nan 0.000 0.269 142 P C -0.781 176.554 177.300 0.058 0.000 1.252 142 P CA 0.184 63.343 63.100 0.099 0.000 0.780 142 P CB 0.671 32.474 31.700 0.171 0.000 0.829 143 A N 3.067 125.893 122.820 0.009 0.000 2.488 143 A HA 0.598 4.916 4.320 -0.003 0.000 0.298 143 A C -1.254 176.314 177.584 -0.026 0.000 1.044 143 A CA -0.579 51.461 52.037 0.005 0.000 0.693 143 A CB 1.492 20.499 19.000 0.012 0.000 1.272 143 A HN 0.261 nan 8.150 nan 0.000 0.402 144 V N 2.509 122.416 119.914 -0.010 0.000 2.409 144 V HA 0.523 4.641 4.120 -0.003 0.000 0.291 144 V C 0.600 176.696 176.094 0.004 0.000 1.020 144 V CA -0.138 62.153 62.300 -0.016 0.000 0.848 144 V CB 1.685 33.499 31.823 -0.015 0.000 0.990 144 V HN 1.095 nan 8.190 nan 0.000 0.430 145 T N 3.499 118.056 114.554 0.006 0.000 2.901 145 T HA 0.613 4.962 4.350 -0.003 0.000 0.301 145 T C -0.372 174.345 174.700 0.028 0.000 1.012 145 T CA -0.162 61.950 62.100 0.020 0.000 1.135 145 T CB 1.152 70.033 68.868 0.021 0.000 0.936 145 T HN 0.494 nan 8.240 nan 0.000 0.539 146 I N 3.015 123.610 120.570 0.042 0.000 2.436 146 I HA 0.374 4.542 4.170 -0.003 0.000 0.289 146 I C 0.237 176.398 176.117 0.073 0.000 1.010 146 I CA -0.479 60.849 61.300 0.046 0.000 1.098 146 I CB 1.296 39.321 38.000 0.041 0.000 1.266 146 I HN 0.963 nan 8.210 nan 0.000 0.434 147 N N 3.962 122.703 118.700 0.069 0.000 2.714 147 N HA -0.216 4.522 4.740 -0.003 0.000 0.250 147 N C -1.345 174.288 175.510 0.204 0.000 1.117 147 N CA 1.283 54.390 53.050 0.095 0.000 0.719 147 N CB -0.701 37.817 38.487 0.052 0.000 1.081 147 N HN 0.842 nan 8.380 nan 0.000 0.557 148 S N -2.163 113.632 115.700 0.159 0.000 2.633 148 S HA 0.682 5.150 4.470 -0.003 0.000 0.271 148 S C -0.964 173.678 174.600 0.070 0.000 1.112 148 S CA -1.189 57.100 58.200 0.148 0.000 0.828 148 S CB 2.088 65.346 63.200 0.096 0.000 1.086 148 S HN 0.358 nan 8.310 nan 0.000 0.461 149 R N 0.049 120.576 120.500 0.046 0.000 2.707 149 R HA 0.734 5.072 4.340 -0.003 0.000 0.272 149 R C -1.856 174.453 176.300 0.015 0.000 1.011 149 R CA -0.841 55.276 56.100 0.030 0.000 0.893 149 R CB 2.357 32.679 30.300 0.037 0.000 1.233 149 R HN 0.644 nan 8.270 nan 0.000 0.464 150 V N 2.598 122.520 119.914 0.013 0.000 2.540 150 V HA 0.408 4.526 4.120 -0.003 0.000 0.302 150 V C -2.293 173.807 176.094 0.010 0.000 1.035 150 V CA -2.075 60.232 62.300 0.011 0.000 0.873 150 V CB 1.676 33.508 31.823 0.015 0.000 0.992 150 V HN 0.668 nan 8.190 nan 0.000 0.428 151 P HA 0.408 nan 4.420 nan 0.000 0.271 151 P C 0.933 178.236 177.300 0.006 0.000 1.218 151 P CA 0.873 63.978 63.100 0.008 0.000 0.780 151 P CB 0.929 32.634 31.700 0.009 0.000 0.901 152 G N 0.917 109.719 108.800 0.004 0.000 2.175 152 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.244 152 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.244 152 G C 0.097 174.997 174.900 0.001 0.000 0.982 152 G CA 0.201 45.302 45.100 0.002 0.000 0.641 152 G HN 0.848 nan 8.290 nan 0.000 0.527 153 R N -1.142 119.358 120.500 -0.000 0.000 2.867 153 R HA 0.829 5.167 4.340 -0.003 0.000 0.268 153 R C -1.190 175.103 176.300 -0.011 0.000 1.014 153 R CA -0.893 55.204 56.100 -0.006 0.000 0.946 153 R CB 1.903 32.200 30.300 -0.005 0.000 1.208 153 R HN 0.268 nan 8.270 nan 0.000 0.477 154 V N 0.170 120.070 119.914 -0.023 0.000 2.555 154 V HA 0.785 4.904 4.120 -0.003 0.000 0.302 154 V C 0.104 176.164 176.094 -0.058 0.000 1.038 154 V CA 0.085 62.365 62.300 -0.033 0.000 0.887 154 V CB 1.481 33.282 31.823 -0.036 0.000 0.991 154 V HN 1.086 nan 8.190 nan 0.000 0.434 155 G N 3.001 111.769 108.800 -0.053 0.000 2.244 155 G HA2 0.363 4.321 3.960 -0.003 0.000 0.236 155 G HA3 0.363 4.321 3.960 -0.003 0.000 0.236 155 G C -0.524 174.354 174.900 -0.036 0.000 1.632 155 G CA -0.068 44.990 45.100 -0.071 0.000 1.231 155 G HN 1.435 nan 8.290 nan 0.000 0.635 156 S N -1.350 114.337 115.700 -0.022 0.000 2.552 156 S HA 0.837 5.305 4.470 -0.003 0.000 0.272 156 S C -1.078 173.523 174.600 0.001 0.000 1.150 156 S CA -0.691 57.507 58.200 -0.004 0.000 0.849 156 S CB 2.769 65.974 63.200 0.008 0.000 1.113 156 S HN 1.468 nan 8.310 nan 0.000 0.458 157 V N 2.635 122.554 119.914 0.010 0.000 2.525 157 V HA 0.650 4.768 4.120 -0.003 0.000 0.299 157 V C -0.243 175.865 176.094 0.023 0.000 1.034 157 V CA -0.589 61.718 62.300 0.010 0.000 0.863 157 V CB 1.124 32.948 31.823 0.002 0.000 0.999 157 V HN 1.046 nan 8.190 nan 0.000 0.423 158 I N 2.249 122.835 120.570 0.026 0.000 2.957 158 I HA 0.721 4.889 4.170 -0.003 0.000 0.310 158 I C -0.815 175.318 176.117 0.027 0.000 1.063 158 I CA -1.058 60.266 61.300 0.039 0.000 1.033 158 I CB 2.152 40.186 38.000 0.056 0.000 1.230 158 I HN 0.372 nan 8.210 nan 0.000 0.447 159 L N 1.173 122.412 121.223 0.027 0.000 2.454 159 L HA 0.310 4.648 4.340 -0.003 0.000 0.256 159 L C 0.123 177.009 176.870 0.026 0.000 1.136 159 L CA -0.376 54.474 54.840 0.015 0.000 0.804 159 L CB 0.505 42.564 42.059 -0.001 0.000 1.181 159 L HN 0.622 nan 8.230 nan 0.000 0.469 160 D N 0.443 120.855 120.400 0.020 0.000 2.608 160 D HA -0.004 4.634 4.640 -0.003 0.000 0.224 160 D C 0.514 176.837 176.300 0.038 0.000 1.123 160 D CA 0.122 54.138 54.000 0.027 0.000 1.030 160 D CB 0.215 41.027 40.800 0.020 0.000 1.093 160 D HN 0.368 nan 8.370 nan 0.000 0.497 161 D N 1.461 121.892 120.400 0.052 0.000 2.144 161 D HA -0.143 4.495 4.640 -0.003 0.000 0.200 161 D C 1.619 177.968 176.300 0.082 0.000 0.978 161 D CA 0.925 54.967 54.000 0.071 0.000 0.833 161 D CB 0.435 41.292 40.800 0.096 0.000 0.961 161 D HN 0.447 nan 8.370 nan 0.000 0.470 162 Q N 0.787 120.628 119.800 0.069 0.000 2.050 162 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 162 Q C 2.071 178.108 176.000 0.062 0.000 0.980 162 Q CA 1.182 57.022 55.803 0.062 0.000 0.840 162 Q CB -0.109 28.655 28.738 0.044 0.000 0.898 162 Q HN 0.113 nan 8.270 nan 0.000 0.424 163 K N -0.066 120.365 120.400 0.051 0.000 2.097 163 K HA -0.083 4.235 4.320 -0.003 0.000 0.205 163 K C 1.981 178.614 176.600 0.056 0.000 1.050 163 K CA 1.340 57.655 56.287 0.046 0.000 0.938 163 K CB -0.485 32.035 32.500 0.033 0.000 0.718 163 K HN 0.293 nan 8.250 nan 0.000 0.442 164 G N -0.252 108.582 108.800 0.058 0.000 2.418 164 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.217 164 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.217 164 G C 1.529 176.489 174.900 0.099 0.000 1.158 164 G CA 0.760 45.896 45.100 0.060 0.000 0.771 164 G HN 0.468 nan 8.290 nan 0.000 0.545 165 G N 0.675 109.557 108.800 0.136 0.000 2.422 165 G HA2 0.074 4.032 3.960 -0.003 0.000 0.218 165 G HA3 0.074 4.032 3.960 -0.003 0.000 0.218 165 G C 1.713 176.729 174.900 0.193 0.000 1.146 165 G CA 1.371 46.599 45.100 0.213 0.000 0.769 165 G HN 0.582 nan 8.290 nan 0.000 0.547 166 G N 0.876 109.752 108.800 0.127 0.000 2.394 166 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.215 166 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.215 166 G C 1.756 176.715 174.900 0.099 0.000 1.165 166 G CA 0.602 45.762 45.100 0.100 0.000 0.784 166 G HN 0.422 nan 8.290 nan 0.000 0.535 167 I N 1.480 122.102 120.570 0.086 0.000 2.286 167 I HA -0.174 3.994 4.170 -0.003 0.000 0.248 167 I C 3.255 179.436 176.117 0.107 0.000 1.115 167 I CA 0.937 62.285 61.300 0.080 0.000 1.392 167 I CB -0.125 37.905 38.000 0.050 0.000 1.065 167 I HN 0.237 nan 8.210 nan 0.000 0.418 168 A N 0.374 123.264 122.820 0.117 0.000 1.877 168 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 168 A C 2.394 180.089 177.584 0.184 0.000 1.186 168 A CA 2.450 54.568 52.037 0.135 0.000 0.620 168 A CB -1.067 18.009 19.000 0.127 0.000 0.822 168 A HN 0.383 nan 8.150 nan 0.000 0.443 169 T N -0.575 114.099 114.554 0.201 0.000 2.777 169 T HA -0.092 4.256 4.350 -0.003 0.000 0.266 169 T C 1.888 176.674 174.700 0.143 0.000 1.040 169 T CA 1.604 63.827 62.100 0.205 0.000 1.141 169 T CB -0.184 68.824 68.868 0.233 0.000 0.868 169 T HN 0.604 nan 8.240 nan 0.000 0.444 170 E N 0.825 121.102 120.200 0.127 0.000 2.150 170 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 170 E C 1.860 178.534 176.600 0.122 0.000 0.985 170 E CA 1.169 57.629 56.400 0.100 0.000 0.814 170 E CB -0.332 29.417 29.700 0.081 0.000 0.752 170 E HN 0.655 nan 8.360 nan 0.000 0.466 171 H N -0.046 119.059 119.070 0.058 0.000 2.352 171 H HA -0.043 4.511 4.556 -0.003 0.000 0.299 171 H C 1.805 177.181 175.328 0.079 0.000 1.097 171 H CA 2.105 58.187 56.048 0.056 0.000 1.311 171 H CB -0.241 29.547 29.762 0.044 0.000 1.377 171 H HN 0.219 nan 8.280 nan 0.000 0.504 172 L N -0.411 120.814 121.223 0.003 0.000 2.093 172 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 172 L C 2.487 179.412 176.870 0.091 0.000 1.085 172 L CA 1.143 55.982 54.840 -0.001 0.000 0.755 172 L CB -0.324 41.728 42.059 -0.011 0.000 0.904 172 L HN 0.328 nan 8.230 nan 0.000 0.435 173 I N -0.579 120.031 120.570 0.067 0.000 2.226 173 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 173 I C 2.438 178.563 176.117 0.012 0.000 1.100 173 I CA 1.386 62.717 61.300 0.052 0.000 1.374 173 I CB -0.499 37.527 38.000 0.045 0.000 1.057 173 I HN 0.212 nan 8.210 nan 0.000 0.413 174 T N 1.198 115.749 114.554 -0.005 0.000 2.833 174 T HA -0.098 4.250 4.350 -0.003 0.000 0.269 174 T C 1.774 176.440 174.700 -0.056 0.000 1.054 174 T CA 1.143 63.231 62.100 -0.020 0.000 1.135 174 T CB -0.208 68.661 68.868 0.002 0.000 0.869 174 T HN 0.267 nan 8.240 nan 0.000 0.466 175 L N -0.059 121.107 121.223 -0.094 0.000 2.554 175 L HA 0.243 4.581 4.340 -0.003 0.000 0.226 175 L C 1.961 178.740 176.870 -0.152 0.000 1.137 175 L CA 0.567 55.343 54.840 -0.107 0.000 0.863 175 L CB -0.088 41.905 42.059 -0.110 0.000 0.985 175 L HN 0.498 nan 8.230 nan 0.000 0.451 176 G N -1.820 106.902 108.800 -0.131 0.000 2.192 176 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.193 176 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.193 176 G C 0.140 174.908 174.900 -0.220 0.000 0.999 176 G CA -0.667 44.330 45.100 -0.172 0.000 0.659 176 G HN 0.334 nan 8.290 nan 0.000 0.503 177 H N 0.977 120.021 119.070 -0.043 0.000 2.722 177 H HA 0.450 5.004 4.556 -0.003 0.000 0.328 177 H C 0.895 176.214 175.328 -0.016 0.000 1.067 177 H CA 0.974 57.001 56.048 -0.035 0.000 1.447 177 H CB 1.598 31.337 29.762 -0.038 0.000 1.469 177 H HN 0.195 nan 8.280 nan 0.000 0.544 178 S N 2.711 118.460 115.700 0.082 0.000 2.527 178 S HA 0.114 4.582 4.470 -0.003 0.000 0.227 178 S C 0.788 175.444 174.600 0.094 0.000 1.059 178 S CA -0.067 58.178 58.200 0.075 0.000 0.919 178 S CB 0.782 64.014 63.200 0.054 0.000 0.805 178 S HN 0.484 nan 8.310 nan 0.000 0.500 179 R N 1.502 122.014 120.500 0.020 0.000 2.287 179 R HA 0.523 4.861 4.340 -0.003 0.000 0.316 179 R C -1.349 174.801 176.300 -0.251 0.000 1.050 179 R CA 0.002 55.995 56.100 -0.179 0.000 0.983 179 R CB 0.696 30.783 30.300 -0.355 0.000 1.140 179 R HN 0.252 nan 8.270 nan 0.000 0.528 180 I N 2.016 122.557 120.570 -0.050 0.000 2.418 180 I HA 0.436 4.604 4.170 -0.003 0.000 0.287 180 I C 0.194 176.458 176.117 0.245 0.000 1.008 180 I CA -0.841 60.502 61.300 0.072 0.000 1.104 180 I CB 1.945 40.074 38.000 0.216 0.000 1.264 180 I HN 0.504 nan 8.210 nan 0.000 0.438 181 A N 6.024 128.893 122.820 0.081 0.000 2.252 181 A HA 0.775 5.093 4.320 -0.003 0.000 0.305 181 A C -1.245 176.375 177.584 0.060 0.000 1.097 181 A CA -0.278 51.847 52.037 0.146 0.000 0.849 181 A CB 0.994 19.994 19.000 -0.000 0.000 1.142 181 A HN 0.624 nan 8.150 nan 0.000 0.499 182 F N 0.437 120.260 119.950 -0.211 0.000 2.562 182 F HA 0.576 5.101 4.527 -0.003 0.000 0.319 182 F C -0.973 174.710 175.800 -0.195 0.000 1.154 182 F CA -0.499 57.244 58.000 -0.428 0.000 0.931 182 F CB 1.401 39.774 39.000 -1.045 0.000 1.198 182 F HN 0.378 nan 8.300 nan 0.000 0.444 183 I N 5.329 125.569 120.570 -0.550 0.000 2.337 183 I HA 0.218 4.387 4.170 -0.003 0.000 0.285 183 I C 0.290 176.113 176.117 -0.490 0.000 1.041 183 I CA -0.168 60.934 61.300 -0.330 0.000 1.199 183 I CB 1.122 38.978 38.000 -0.239 0.000 1.370 183 I HN 0.521 nan 8.210 nan 0.000 0.470 184 S N 3.745 119.344 115.700 -0.168 0.000 2.661 184 S HA 0.577 5.045 4.470 -0.003 0.000 0.265 184 S C 0.759 175.316 174.600 -0.071 0.000 1.225 184 S CA -0.171 58.041 58.200 0.019 0.000 0.986 184 S CB 1.152 64.534 63.200 0.303 0.000 1.008 184 S HN 0.680 nan 8.310 nan 0.000 0.565 185 G N 0.477 109.190 108.800 -0.144 0.000 2.468 185 G HA2 0.340 4.298 3.960 -0.003 0.000 0.264 185 G HA3 0.340 4.298 3.960 -0.003 0.000 0.264 185 G C 0.181 174.864 174.900 -0.361 0.000 1.460 185 G CA 0.126 44.874 45.100 -0.587 0.000 1.060 185 G HN 0.906 nan 8.290 nan 0.000 0.543 186 T N -3.022 111.275 114.554 -0.428 0.000 2.860 186 T HA 0.424 4.772 4.350 -0.003 0.000 0.299 186 T C 1.649 176.289 174.700 -0.100 0.000 1.045 186 T CA 0.460 62.439 62.100 -0.201 0.000 1.071 186 T CB 1.315 70.085 68.868 -0.163 0.000 0.985 186 T HN 0.938 nan 8.240 nan 0.000 0.537 187 A N 1.841 124.632 122.820 -0.048 0.000 2.019 187 A HA 0.029 4.348 4.320 -0.003 0.000 0.219 187 A C 2.211 179.795 177.584 -0.001 0.000 1.164 187 A CA 1.523 53.553 52.037 -0.012 0.000 0.644 187 A CB -1.026 17.970 19.000 -0.007 0.000 0.805 187 A HN 0.998 nan 8.150 nan 0.000 0.449 188 I N -5.101 115.464 120.570 -0.008 0.000 3.860 188 I HA 0.168 4.336 4.170 -0.003 0.000 0.319 188 I C 0.719 176.841 176.117 0.008 0.000 1.279 188 I CA -0.171 61.130 61.300 0.001 0.000 1.220 188 I CB -0.306 37.692 38.000 -0.004 0.000 1.027 188 I HN 0.138 nan 8.210 nan 0.000 0.428 189 H N 4.542 123.575 119.070 -0.061 0.000 2.668 189 H HA 0.079 4.633 4.556 -0.003 0.000 0.303 189 H C 0.580 175.932 175.328 0.040 0.000 1.074 189 H CA 0.063 56.096 56.048 -0.025 0.000 1.406 189 H CB 1.014 30.684 29.762 -0.153 0.000 1.442 189 H HN 0.403 nan 8.280 nan 0.000 0.482 190 D N 2.411 122.936 120.400 0.208 0.000 2.178 190 D HA -0.147 4.491 4.640 -0.003 0.000 0.201 190 D C 1.131 177.618 176.300 0.312 0.000 0.980 190 D CA 0.975 55.099 54.000 0.206 0.000 0.842 190 D CB -0.239 40.629 40.800 0.113 0.000 0.948 190 D HN 0.424 nan 8.370 nan 0.000 0.472 191 T N 0.804 115.698 114.554 0.566 0.000 2.788 191 T HA -0.006 4.342 4.350 -0.003 0.000 0.268 191 T C 2.160 177.098 174.700 0.397 0.000 1.044 191 T CA 1.591 63.946 62.100 0.425 0.000 1.139 191 T CB -0.273 68.847 68.868 0.420 0.000 0.867 191 T HN 0.395 nan 8.240 nan 0.000 0.454 192 A N 1.510 124.569 122.820 0.398 0.000 1.873 192 A HA -0.119 4.199 4.320 -0.003 0.000 0.215 192 A C 2.398 180.125 177.584 0.237 0.000 1.186 192 A CA 1.062 53.278 52.037 0.299 0.000 0.616 192 A CB -0.479 18.508 19.000 -0.022 0.000 0.823 192 A HN 0.331 nan 8.150 nan 0.000 0.442 193 Q N -0.209 119.692 119.800 0.169 0.000 2.084 193 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 193 Q C 2.231 178.285 176.000 0.091 0.000 0.978 193 Q CA 1.511 57.377 55.803 0.104 0.000 0.844 193 Q CB -0.422 28.364 28.738 0.079 0.000 0.898 193 Q HN 0.668 nan 8.270 nan 0.000 0.426 194 R N 0.417 120.991 120.500 0.125 0.000 2.083 194 R HA -0.110 4.228 4.340 -0.003 0.000 0.237 194 R C 2.411 178.771 176.300 0.100 0.000 1.137 194 R CA 1.375 57.537 56.100 0.102 0.000 0.951 194 R CB -0.176 30.192 30.300 0.113 0.000 0.851 194 R HN 0.234 nan 8.270 nan 0.000 0.434 195 R N 0.401 120.998 120.500 0.163 0.000 2.092 195 R HA -0.094 4.244 4.340 -0.003 0.000 0.231 195 R C 2.308 178.646 176.300 0.063 0.000 1.119 195 R CA 1.025 57.248 56.100 0.206 0.000 0.970 195 R CB -0.199 30.311 30.300 0.351 0.000 0.864 195 R HN 0.157 nan 8.270 nan 0.000 0.440 196 K N 1.591 121.918 120.400 -0.121 0.000 2.057 196 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 196 K C 1.662 178.104 176.600 -0.262 0.000 1.049 196 K CA 1.631 57.508 56.287 -0.683 0.000 0.931 196 K CB 0.094 32.350 32.500 -0.408 0.000 0.714 196 K HN 0.174 nan 8.250 nan 0.000 0.440 197 E N -0.571 119.575 120.200 -0.090 0.000 2.085 197 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 197 E C 1.958 178.547 176.600 -0.018 0.000 0.994 197 E CA 1.192 57.571 56.400 -0.036 0.000 0.801 197 E CB -0.231 29.466 29.700 -0.005 0.000 0.743 197 E HN 0.545 nan 8.360 nan 0.000 0.453 198 G N 0.521 109.328 108.800 0.012 0.000 2.418 198 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.217 198 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.217 198 G C 1.412 176.344 174.900 0.053 0.000 1.158 198 G CA 1.035 46.160 45.100 0.040 0.000 0.771 198 G HN 0.363 nan 8.290 nan 0.000 0.545 199 Y N 1.180 121.425 120.300 -0.092 0.000 2.097 199 Y HA -0.108 4.440 4.550 -0.003 0.000 0.282 199 Y C 2.522 178.380 175.900 -0.070 0.000 1.152 199 Y CA 1.689 59.742 58.100 -0.078 0.000 1.136 199 Y CB -0.392 37.934 38.460 -0.223 0.000 0.975 199 Y HN 0.115 nan 8.280 nan 0.000 0.498 200 L N 0.576 121.645 121.223 -0.257 0.000 1.994 200 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 200 L C 3.030 179.788 176.870 -0.187 0.000 1.071 200 L CA 1.864 56.530 54.840 -0.289 0.000 0.745 200 L CB -1.493 40.499 42.059 -0.111 0.000 0.892 200 L HN 0.486 nan 8.230 nan 0.000 0.431 201 E N -0.084 120.055 120.200 -0.103 0.000 2.097 201 E HA -0.269 4.079 4.350 -0.003 0.000 0.196 201 E C 2.100 178.658 176.600 -0.071 0.000 1.000 201 E CA 2.275 58.635 56.400 -0.067 0.000 0.804 201 E CB -1.490 28.191 29.700 -0.032 0.000 0.740 201 E HN 0.537 nan 8.360 nan 0.000 0.454 202 T N 0.632 115.140 114.554 -0.077 0.000 2.777 202 T HA -0.002 4.346 4.350 -0.003 0.000 0.266 202 T C 2.149 176.800 174.700 -0.082 0.000 1.040 202 T CA 1.202 63.270 62.100 -0.054 0.000 1.141 202 T CB -0.265 68.594 68.868 -0.016 0.000 0.868 202 T HN 0.364 nan 8.240 nan 0.000 0.444 203 L N 0.729 121.851 121.223 -0.169 0.000 2.017 203 L HA -0.086 4.253 4.340 -0.003 0.000 0.208 203 L C 3.084 179.900 176.870 -0.091 0.000 1.073 203 L CA 1.255 56.004 54.840 -0.152 0.000 0.745 203 L CB -0.756 41.143 42.059 -0.266 0.000 0.894 203 L HN 0.236 nan 8.230 nan 0.000 0.432 204 A N 0.389 123.151 122.820 -0.096 0.000 1.865 204 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 204 A C 2.515 180.077 177.584 -0.038 0.000 1.191 204 A CA 2.282 54.283 52.037 -0.060 0.000 0.623 204 A CB -0.911 18.055 19.000 -0.057 0.000 0.826 204 A HN 0.518 nan 8.150 nan 0.000 0.444 205 S N -0.285 115.394 115.700 -0.035 0.000 2.474 205 S HA 0.177 4.645 4.470 -0.003 0.000 0.235 205 S C 1.649 176.240 174.600 -0.014 0.000 0.997 205 S CA 1.138 59.326 58.200 -0.020 0.000 0.949 205 S CB -0.387 62.804 63.200 -0.015 0.000 0.766 205 S HN 0.953 nan 8.310 nan 0.000 0.517 206 A N 0.463 123.273 122.820 -0.016 0.000 2.275 206 A HA 0.588 4.906 4.320 -0.003 0.000 0.212 206 A C 1.686 179.268 177.584 -0.004 0.000 1.201 206 A CA 0.408 52.442 52.037 -0.006 0.000 0.843 206 A CB -1.097 17.902 19.000 -0.002 0.000 0.873 206 A HN 1.520 nan 8.150 nan 0.000 0.492 207 G N -0.824 107.971 108.800 -0.009 0.000 2.160 207 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.251 207 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.251 207 G C 0.041 174.942 174.900 0.003 0.000 1.008 207 G CA 0.560 45.657 45.100 -0.005 0.000 0.724 207 G HN 0.452 nan 8.290 nan 0.000 0.514 208 L N -0.780 120.444 121.223 0.001 0.000 2.375 208 L HA 0.873 5.211 4.340 -0.003 0.000 0.268 208 L C 0.995 177.875 176.870 0.017 0.000 1.058 208 L CA -0.662 54.193 54.840 0.024 0.000 0.803 208 L CB 1.093 43.171 42.059 0.031 0.000 1.212 208 L HN 0.391 nan 8.230 nan 0.000 0.451 209 R N 0.861 121.393 120.500 0.055 0.000 2.668 209 R HA 0.707 5.045 4.340 -0.003 0.000 0.279 209 R C -0.537 175.810 176.300 0.079 0.000 0.976 209 R CA -0.529 55.587 56.100 0.027 0.000 0.978 209 R CB 1.696 31.995 30.300 -0.001 0.000 1.133 209 R HN 0.641 nan 8.270 nan 0.000 0.484 210 S N -0.089 115.610 115.700 -0.002 0.000 2.568 210 S HA 0.558 5.026 4.470 -0.003 0.000 0.302 210 S C -0.915 173.546 174.600 -0.231 0.000 1.082 210 S CA -0.412 57.801 58.200 0.023 0.000 1.009 210 S CB 1.242 64.516 63.200 0.123 0.000 1.069 210 S HN 0.697 nan 8.310 nan 0.000 0.500 211 E N 1.059 120.928 120.200 -0.552 0.000 2.222 211 E HA 0.632 4.980 4.350 -0.003 0.000 0.267 211 E C 0.675 177.096 176.600 -0.298 0.000 0.963 211 E CA -0.351 55.700 56.400 -0.582 0.000 0.837 211 E CB 1.415 30.485 29.700 -1.050 0.000 1.183 211 E HN 0.666 nan 8.360 nan 0.000 0.403 212 A N 2.114 124.821 122.820 -0.189 0.000 1.940 212 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 212 A C 2.094 179.663 177.584 -0.023 0.000 1.176 212 A CA 2.068 54.066 52.037 -0.066 0.000 0.631 212 A CB -0.899 18.065 19.000 -0.059 0.000 0.814 212 A HN 0.684 nan 8.150 nan 0.000 0.446 213 A N -1.121 121.643 122.820 -0.093 0.000 1.927 213 A HA -0.211 4.107 4.320 -0.003 0.000 0.220 213 A C 1.765 179.502 177.584 0.255 0.000 1.185 213 A CA 1.681 53.733 52.037 0.025 0.000 0.639 213 A CB -0.836 18.141 19.000 -0.037 0.000 0.820 213 A HN 0.779 nan 8.150 nan 0.000 0.451 214 W N -0.681 120.662 121.300 0.071 0.000 3.180 214 W HA 0.356 5.014 4.660 -0.003 0.000 0.254 214 W C -0.218 176.361 176.519 0.100 0.000 1.318 214 W CA -0.549 56.850 57.345 0.089 0.000 1.608 214 W CB -0.997 28.537 29.460 0.123 0.000 1.124 214 W HN -0.020 nan 8.180 nan 0.000 0.694 215 V N 1.359 121.440 119.914 0.279 0.000 2.407 215 V HA 0.376 4.495 4.120 -0.003 0.000 0.291 215 V C -0.246 175.937 176.094 0.148 0.000 1.018 215 V CA -0.900 61.529 62.300 0.215 0.000 0.842 215 V CB 1.881 33.820 31.823 0.193 0.000 0.996 215 V HN -0.379 nan 8.190 nan 0.000 0.426 216 V N 3.602 123.592 119.914 0.127 0.000 2.540 216 V HA 0.448 4.566 4.120 -0.003 0.000 0.302 216 V C -0.436 175.696 176.094 0.063 0.000 1.035 216 V CA -0.789 61.556 62.300 0.075 0.000 0.873 216 V CB 2.086 33.937 31.823 0.047 0.000 0.992 216 V HN 0.774 nan 8.190 nan 0.000 0.428 217 D N 3.027 123.452 120.400 0.042 0.000 2.351 217 D HA 0.610 5.248 4.640 -0.003 0.000 0.251 217 D C 0.415 176.701 176.300 -0.024 0.000 1.137 217 D CA 0.404 54.411 54.000 0.011 0.000 0.879 217 D CB 2.358 43.159 40.800 0.003 0.000 1.181 217 D HN 0.681 nan 8.370 nan 0.000 0.448 218 A N 1.857 124.640 122.820 -0.062 0.000 1.758 218 A HA 0.779 5.098 4.320 -0.003 0.000 0.172 218 A C 0.545 178.060 177.584 -0.115 0.000 1.924 218 A CA 0.658 52.654 52.037 -0.069 0.000 1.449 218 A CB 0.601 19.565 19.000 -0.060 0.000 1.075 218 A HN 0.666 nan 8.150 nan 0.000 0.777 219 G N -2.901 105.810 108.800 -0.147 0.000 2.320 219 G HA2 0.333 4.291 3.960 -0.003 0.000 0.296 219 G HA3 0.333 4.291 3.960 -0.003 0.000 0.296 219 G C -0.621 174.234 174.900 -0.076 0.000 1.306 219 G CA -0.116 44.853 45.100 -0.218 0.000 0.836 219 G HN 0.487 nan 8.290 nan 0.000 0.517 220 W N 0.133 121.400 121.300 -0.055 0.000 2.737 220 W HA 0.260 4.918 4.660 -0.003 0.000 0.262 220 W C 0.991 177.466 176.519 -0.073 0.000 1.282 220 W CA -0.020 57.278 57.345 -0.078 0.000 1.386 220 W CB 0.558 29.971 29.460 -0.078 0.000 1.099 220 W HN 0.254 nan 8.180 nan 0.000 0.621 221 E N -0.126 120.171 120.200 0.161 0.000 2.267 221 E HA 0.268 4.617 4.350 -0.003 0.000 0.258 221 E C 1.034 177.649 176.600 0.024 0.000 1.074 221 E CA 0.029 56.474 56.400 0.076 0.000 0.915 221 E CB 0.882 30.617 29.700 0.059 0.000 1.186 221 E HN -0.100 nan 8.360 nan 0.000 0.439 222 A N 1.196 124.014 122.820 -0.002 0.000 1.930 222 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 222 A C 1.476 179.046 177.584 -0.023 0.000 1.175 222 A CA 2.028 54.050 52.037 -0.024 0.000 0.627 222 A CB -0.561 18.416 19.000 -0.037 0.000 0.815 222 A HN 0.644 nan 8.150 nan 0.000 0.443 223 D N 0.610 121.001 120.400 -0.015 0.000 2.144 223 D HA -0.042 4.596 4.640 -0.003 0.000 0.199 223 D C 1.808 178.098 176.300 -0.017 0.000 0.984 223 D CA 1.546 55.537 54.000 -0.016 0.000 0.834 223 D CB -0.785 40.009 40.800 -0.010 0.000 0.955 223 D HN 0.375 nan 8.370 nan 0.000 0.465 224 A N 0.941 123.752 122.820 -0.014 0.000 1.930 224 A HA 0.139 4.458 4.320 -0.003 0.000 0.217 224 A C 2.464 180.030 177.584 -0.029 0.000 1.175 224 A CA 1.801 53.825 52.037 -0.022 0.000 0.627 224 A CB -1.276 17.709 19.000 -0.026 0.000 0.815 224 A HN 0.374 nan 8.150 nan 0.000 0.443 225 G N -0.635 108.147 108.800 -0.029 0.000 2.418 225 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.217 225 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.217 225 G C 1.826 176.698 174.900 -0.045 0.000 1.158 225 G CA 1.340 46.414 45.100 -0.044 0.000 0.771 225 G HN 0.478 nan 8.290 nan 0.000 0.545 226 S N 0.930 116.606 115.700 -0.040 0.000 2.368 226 S HA 0.034 4.502 4.470 -0.003 0.000 0.224 226 S C 2.787 177.369 174.600 -0.031 0.000 1.029 226 S CA 1.147 59.323 58.200 -0.041 0.000 0.988 226 S CB -0.349 62.827 63.200 -0.039 0.000 0.838 226 S HN 0.573 nan 8.310 nan 0.000 0.462 227 A N 1.421 124.228 122.820 -0.022 0.000 1.930 227 A HA 0.165 4.483 4.320 -0.003 0.000 0.217 227 A C 2.307 179.888 177.584 -0.004 0.000 1.175 227 A CA 1.607 53.637 52.037 -0.011 0.000 0.627 227 A CB -0.936 18.058 19.000 -0.010 0.000 0.815 227 A HN 0.501 nan 8.150 nan 0.000 0.443 228 A N -0.483 122.329 122.820 -0.014 0.000 1.930 228 A HA 0.017 4.335 4.320 -0.003 0.000 0.217 228 A C 2.114 179.700 177.584 0.002 0.000 1.175 228 A CA 1.461 53.493 52.037 -0.008 0.000 0.627 228 A CB -0.474 18.509 19.000 -0.029 0.000 0.815 228 A HN 0.474 nan 8.150 nan 0.000 0.443 229 L N 0.274 121.489 121.223 -0.013 0.000 2.027 229 L HA -0.154 4.184 4.340 -0.003 0.000 0.206 229 L C 1.932 178.825 176.870 0.038 0.000 1.074 229 L CA 1.974 56.811 54.840 -0.005 0.000 0.745 229 L CB -1.400 40.636 42.059 -0.039 0.000 0.898 229 L HN 0.378 nan 8.230 nan 0.000 0.433 230 N N -0.318 118.395 118.700 0.022 0.000 2.061 230 N HA -0.181 4.558 4.740 -0.003 0.000 0.193 230 N C 1.655 177.233 175.510 0.113 0.000 1.030 230 N CA 2.215 55.300 53.050 0.059 0.000 0.856 230 N CB -0.193 38.309 38.487 0.024 0.000 1.023 230 N HN 0.384 nan 8.380 nan 0.000 0.424 231 T N 2.017 116.614 114.554 0.072 0.000 2.720 231 T HA -0.055 4.293 4.350 -0.003 0.000 0.268 231 T C 2.153 176.906 174.700 0.087 0.000 1.037 231 T CA 0.733 62.875 62.100 0.071 0.000 1.144 231 T CB -0.203 68.695 68.868 0.049 0.000 0.864 231 T HN 0.170 nan 8.240 nan 0.000 0.444 232 L N -0.564 120.713 121.223 0.090 0.000 2.093 232 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 232 L C 2.338 179.266 176.870 0.096 0.000 1.085 232 L CA 1.268 56.164 54.840 0.093 0.000 0.755 232 L CB -0.528 41.571 42.059 0.067 0.000 0.904 232 L HN 0.261 nan 8.230 nan 0.000 0.435 233 Y N 1.161 121.460 120.300 -0.001 0.000 2.089 233 Y HA -0.340 4.208 4.550 -0.003 0.000 0.282 233 Y C 2.874 178.779 175.900 0.009 0.000 1.139 233 Y CA 2.612 60.709 58.100 -0.005 0.000 1.123 233 Y CB -0.416 38.037 38.460 -0.013 0.000 0.980 233 Y HN 0.028 nan 8.280 nan 0.000 0.493 234 R N 0.007 120.559 120.500 0.087 0.000 2.153 234 R HA 0.188 4.526 4.340 -0.003 0.000 0.218 234 R C 2.228 178.514 176.300 -0.023 0.000 1.072 234 R CA 1.404 57.505 56.100 0.001 0.000 0.990 234 R CB -1.677 28.685 30.300 0.103 0.000 0.889 234 R HN 0.576 nan 8.270 nan 0.000 0.452 235 G N -2.261 106.550 108.800 0.017 0.000 2.848 235 G HA2 0.395 4.354 3.960 -0.003 0.000 0.213 235 G HA3 0.395 4.354 3.960 -0.003 0.000 0.213 235 G C 1.059 175.993 174.900 0.057 0.000 1.101 235 G CA 0.851 45.971 45.100 0.032 0.000 0.778 235 G HN 0.849 nan 8.290 nan 0.000 0.536 236 A N 0.301 123.161 122.820 0.066 0.000 2.635 236 A HA 0.366 4.684 4.320 -0.003 0.000 0.279 236 A C 0.935 178.559 177.584 0.067 0.000 1.122 236 A CA 0.130 52.253 52.037 0.143 0.000 0.965 236 A CB -0.027 19.137 19.000 0.273 0.000 1.221 236 A HN 0.074 nan 8.150 nan 0.000 0.566 237 N N 0.176 118.850 118.700 -0.043 0.000 2.708 237 N HA -0.146 4.592 4.740 -0.003 0.000 0.249 237 N C 0.075 175.521 175.510 -0.107 0.000 1.097 237 N CA 0.766 53.744 53.050 -0.121 0.000 0.710 237 N CB -1.417 37.031 38.487 -0.065 0.000 1.032 237 N HN 0.562 nan 8.380 nan 0.000 0.551 238 L N 0.620 121.798 121.223 -0.075 0.000 2.601 238 L HA 0.205 4.543 4.340 -0.003 0.000 0.277 238 L C 1.537 178.419 176.870 0.019 0.000 1.219 238 L CA 2.299 57.107 54.840 -0.053 0.000 0.915 238 L CB -0.687 41.371 42.059 -0.002 0.000 1.160 238 L HN 0.651 nan 8.230 nan 0.000 0.494 239 G N 4.151 112.946 108.800 -0.009 0.000 2.162 239 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 239 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 239 G C 0.384 175.304 174.900 0.032 0.000 0.976 239 G CA 0.704 45.828 45.100 0.039 0.000 0.655 239 G HN 0.678 nan 8.290 nan 0.000 0.533 240 K N -0.541 119.846 120.400 -0.022 0.000 2.346 240 K HA 0.533 4.851 4.320 -0.003 0.000 0.238 240 K C -1.799 174.781 176.600 -0.033 0.000 1.039 240 K CA -1.793 54.472 56.287 -0.036 0.000 0.861 240 K CB 1.737 34.176 32.500 -0.102 0.000 1.278 240 K HN -0.158 nan 8.250 nan 0.000 0.460 241 P HA -0.186 nan 4.420 nan 0.000 0.216 241 P C 0.877 178.173 177.300 -0.008 0.000 1.150 241 P CA 1.851 64.943 63.100 -0.013 0.000 0.837 241 P CB -0.161 31.535 31.700 -0.008 0.000 0.786 242 D N -0.532 119.864 120.400 -0.007 0.000 2.234 242 D HA 0.119 4.757 4.640 -0.003 0.000 0.205 242 D C 1.373 177.690 176.300 0.030 0.000 0.962 242 D CA 1.090 55.102 54.000 0.020 0.000 0.855 242 D CB -0.522 40.294 40.800 0.028 0.000 0.951 242 D HN 0.308 nan 8.370 nan 0.000 0.500 243 G N -0.520 108.265 108.800 -0.025 0.000 2.795 243 G HA2 0.557 4.515 3.960 -0.003 0.000 0.267 243 G HA3 0.557 4.515 3.960 -0.003 0.000 0.267 243 G C -2.755 171.981 174.900 -0.275 0.000 1.362 243 G CA -0.920 44.125 45.100 -0.092 0.000 1.048 243 G HN 0.148 nan 8.290 nan 0.000 0.547 244 P HA 0.122 nan 4.420 nan 0.000 0.266 244 P C 0.732 177.872 177.300 -0.266 0.000 1.195 244 P CA 0.254 62.982 63.100 -0.620 0.000 0.768 244 P CB 0.855 32.084 31.700 -0.784 0.000 0.838 245 T N -1.121 113.340 114.554 -0.155 0.000 3.001 245 T HA 0.533 4.881 4.350 -0.003 0.000 0.251 245 T C 0.484 175.145 174.700 -0.066 0.000 1.040 245 T CA 0.022 62.115 62.100 -0.011 0.000 0.985 245 T CB 0.147 69.110 68.868 0.159 0.000 1.011 245 T HN 0.491 nan 8.240 nan 0.000 0.509 246 A N 0.318 123.019 122.820 -0.198 0.000 2.556 246 A HA 0.829 5.147 4.320 -0.003 0.000 0.294 246 A C -1.521 175.954 177.584 -0.183 0.000 1.091 246 A CA -0.804 51.043 52.037 -0.318 0.000 0.704 246 A CB 2.191 20.777 19.000 -0.690 0.000 1.300 246 A HN 0.557 nan 8.150 nan 0.000 0.406 247 V N 1.502 121.326 119.914 -0.150 0.000 2.686 247 V HA 0.591 4.709 4.120 -0.003 0.000 0.306 247 V C -1.201 174.828 176.094 -0.108 0.000 1.065 247 V CA -0.448 61.787 62.300 -0.109 0.000 0.894 247 V CB 1.887 33.642 31.823 -0.114 0.000 1.004 247 V HN 0.883 nan 8.190 nan 0.000 0.424 248 V N 7.189 127.042 119.914 -0.101 0.000 2.432 248 V HA 0.492 4.610 4.120 -0.003 0.000 0.275 248 V C -0.137 175.694 176.094 -0.437 0.000 1.043 248 V CA -0.364 61.852 62.300 -0.142 0.000 0.925 248 V CB 1.597 33.467 31.823 0.079 0.000 0.985 248 V HN 0.660 nan 8.190 nan 0.000 0.466 249 V N 4.380 124.084 119.914 -0.350 0.000 2.384 249 V HA 0.430 4.548 4.120 -0.003 0.000 0.287 249 V C 1.050 176.950 176.094 -0.323 0.000 1.020 249 V CA 0.077 62.145 62.300 -0.387 0.000 0.850 249 V CB 1.201 32.893 31.823 -0.217 0.000 0.987 249 V HN 0.973 nan 8.190 nan 0.000 0.436 250 A N 3.655 126.244 122.820 -0.386 0.000 2.019 250 A HA 0.042 4.361 4.320 -0.003 0.000 0.219 250 A C 1.247 178.850 177.584 0.031 0.000 1.164 250 A CA 1.596 53.582 52.037 -0.086 0.000 0.644 250 A CB 0.036 19.117 19.000 0.135 0.000 0.805 250 A HN 0.713 nan 8.150 nan 0.000 0.449 251 S N -2.902 112.814 115.700 0.026 0.000 2.595 251 S HA 0.412 4.880 4.470 -0.003 0.000 0.281 251 S C 0.627 175.175 174.600 -0.086 0.000 1.117 251 S CA 0.048 58.191 58.200 -0.095 0.000 0.873 251 S CB 1.797 64.884 63.200 -0.189 0.000 1.108 251 S HN 0.470 nan 8.310 nan 0.000 0.477 252 V N 3.530 123.366 119.914 -0.131 0.000 2.427 252 V HA -0.068 4.050 4.120 -0.003 0.000 0.248 252 V C 1.639 177.666 176.094 -0.110 0.000 1.051 252 V CA 2.222 64.449 62.300 -0.121 0.000 1.048 252 V CB -0.775 30.966 31.823 -0.136 0.000 0.666 252 V HN 0.843 nan 8.190 nan 0.000 0.456 253 N N 1.207 119.849 118.700 -0.096 0.000 2.142 253 N HA -0.062 4.676 4.740 -0.003 0.000 0.186 253 N C 1.889 177.368 175.510 -0.052 0.000 1.023 253 N CA 1.704 54.706 53.050 -0.081 0.000 0.852 253 N CB -0.769 37.684 38.487 -0.056 0.000 0.998 253 N HN 0.561 nan 8.380 nan 0.000 0.424 254 A N 0.977 123.787 122.820 -0.017 0.000 1.940 254 A HA -0.033 4.285 4.320 -0.003 0.000 0.219 254 A C 2.343 179.890 177.584 -0.062 0.000 1.176 254 A CA 2.007 54.031 52.037 -0.022 0.000 0.631 254 A CB -0.904 18.102 19.000 0.011 0.000 0.814 254 A HN 0.321 nan 8.150 nan 0.000 0.446 255 A N -0.622 122.151 122.820 -0.079 0.000 1.902 255 A HA -0.016 4.302 4.320 -0.003 0.000 0.217 255 A C 2.226 179.754 177.584 -0.094 0.000 1.181 255 A CA 1.817 53.796 52.037 -0.097 0.000 0.623 255 A CB -0.922 18.016 19.000 -0.104 0.000 0.818 255 A HN 0.412 nan 8.150 nan 0.000 0.443 256 V N -0.116 119.739 119.914 -0.097 0.000 2.343 256 V HA -0.175 3.943 4.120 -0.003 0.000 0.247 256 V C 2.795 178.838 176.094 -0.084 0.000 1.051 256 V CA 1.930 64.170 62.300 -0.100 0.000 1.036 256 V CB -1.399 30.349 31.823 -0.125 0.000 0.654 256 V HN 0.618 nan 8.190 nan 0.000 0.451 257 G N -0.420 108.336 108.800 -0.073 0.000 2.418 257 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.217 257 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.217 257 G C 1.794 176.655 174.900 -0.066 0.000 1.158 257 G CA 1.026 46.089 45.100 -0.062 0.000 0.771 257 G HN 0.596 nan 8.290 nan 0.000 0.545 258 A N 0.592 123.368 122.820 -0.072 0.000 1.883 258 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 258 A C 2.377 179.912 177.584 -0.082 0.000 1.186 258 A CA 1.856 53.847 52.037 -0.076 0.000 0.624 258 A CB -0.560 18.389 19.000 -0.086 0.000 0.822 258 A HN 0.484 nan 8.150 nan 0.000 0.444 259 L N 0.149 121.321 121.223 -0.084 0.000 2.012 259 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 259 L C 2.532 179.351 176.870 -0.084 0.000 1.073 259 L CA 2.779 57.566 54.840 -0.087 0.000 0.748 259 L CB -0.777 41.228 42.059 -0.090 0.000 0.891 259 L HN 0.310 nan 8.230 nan 0.000 0.431 260 S N -1.155 114.499 115.700 -0.076 0.000 2.368 260 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 260 S C 1.801 176.355 174.600 -0.076 0.000 1.030 260 S CA 1.655 59.814 58.200 -0.068 0.000 0.999 260 S CB -0.664 62.502 63.200 -0.057 0.000 0.844 260 S HN 0.595 nan 8.310 nan 0.000 0.459 261 T N 2.489 116.994 114.554 -0.081 0.000 2.746 261 T HA -0.048 4.300 4.350 -0.003 0.000 0.267 261 T C 2.187 176.805 174.700 -0.136 0.000 1.039 261 T CA 1.246 63.287 62.100 -0.099 0.000 1.142 261 T CB -0.556 68.258 68.868 -0.091 0.000 0.866 261 T HN 0.471 nan 8.240 nan 0.000 0.444 262 A N 1.368 124.112 122.820 -0.126 0.000 1.883 262 A HA -0.047 4.272 4.320 -0.003 0.000 0.217 262 A C 2.298 179.804 177.584 -0.131 0.000 1.186 262 A CA 1.374 53.328 52.037 -0.138 0.000 0.624 262 A CB -0.903 18.038 19.000 -0.097 0.000 0.822 262 A HN 0.497 nan 8.150 nan 0.000 0.444 263 L N -1.479 119.683 121.223 -0.102 0.000 2.083 263 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 263 L C 2.792 179.612 176.870 -0.084 0.000 1.083 263 L CA 1.612 56.402 54.840 -0.084 0.000 0.752 263 L CB -0.477 41.540 42.059 -0.070 0.000 0.899 263 L HN 0.398 nan 8.230 nan 0.000 0.433 264 R N 0.509 120.953 120.500 -0.093 0.000 2.115 264 R HA -0.085 4.253 4.340 -0.003 0.000 0.230 264 R C 2.146 178.375 176.300 -0.119 0.000 1.111 264 R CA 0.957 57.004 56.100 -0.088 0.000 0.976 264 R CB -0.057 30.195 30.300 -0.080 0.000 0.870 264 R HN 0.341 nan 8.270 nan 0.000 0.445 265 L N -0.832 120.275 121.223 -0.192 0.000 2.552 265 L HA 0.115 4.453 4.340 -0.003 0.000 0.227 265 L C 1.173 177.930 176.870 -0.188 0.000 1.146 265 L CA 0.721 55.389 54.840 -0.286 0.000 0.858 265 L CB 0.254 41.930 42.059 -0.638 0.000 0.969 265 L HN 0.556 nan 8.230 nan 0.000 0.451 266 G N -0.030 108.699 108.800 -0.118 0.000 2.144 266 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.218 266 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.218 266 G C 0.173 175.051 174.900 -0.036 0.000 0.988 266 G CA -0.481 44.586 45.100 -0.054 0.000 0.659 266 G HN 0.162 nan 8.290 nan 0.000 0.522 267 L N 0.636 121.822 121.223 -0.061 0.000 2.416 267 L HA 0.412 4.750 4.340 -0.003 0.000 0.272 267 L C 1.239 178.090 176.870 -0.032 0.000 1.161 267 L CA -0.363 54.462 54.840 -0.025 0.000 0.845 267 L CB 0.506 42.548 42.059 -0.029 0.000 1.119 267 L HN 0.139 nan 8.230 nan 0.000 0.464 268 R N 2.115 122.605 120.500 -0.017 0.000 2.297 268 R HA 0.491 4.829 4.340 -0.003 0.000 0.308 268 R C -1.005 175.274 176.300 -0.036 0.000 1.029 268 R CA -0.560 55.524 56.100 -0.027 0.000 0.929 268 R CB 1.488 31.781 30.300 -0.013 0.000 1.046 268 R HN 0.320 nan 8.270 nan 0.000 0.461 269 V N 5.168 125.045 119.914 -0.061 0.000 2.448 269 V HA 0.246 4.364 4.120 -0.003 0.000 0.295 269 V C -1.494 174.552 176.094 -0.080 0.000 1.025 269 V CA -1.298 60.961 62.300 -0.068 0.000 0.859 269 V CB 1.916 33.685 31.823 -0.090 0.000 0.988 269 V HN 0.802 nan 8.190 nan 0.000 0.431 270 P HA 0.130 nan 4.420 nan 0.000 0.255 270 P C 0.756 178.060 177.300 0.006 0.000 1.248 270 P CA 0.173 63.263 63.100 -0.017 0.000 0.807 270 P CB 0.816 32.518 31.700 0.002 0.000 1.150 271 E N 0.789 120.989 120.200 -0.001 0.000 2.038 271 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 271 E C 1.595 178.205 176.600 0.017 0.000 1.000 271 E CA 1.535 57.940 56.400 0.009 0.000 0.803 271 E CB -0.517 29.185 29.700 0.003 0.000 0.750 271 E HN 0.249 nan 8.360 nan 0.000 0.448 272 D N -0.818 119.589 120.400 0.012 0.000 2.271 272 D HA 0.080 4.718 4.640 -0.003 0.000 0.206 272 D C -0.071 176.241 176.300 0.020 0.000 0.967 272 D CA 0.362 54.374 54.000 0.019 0.000 0.867 272 D CB 0.523 41.337 40.800 0.022 0.000 0.960 272 D HN 0.006 nan 8.370 nan 0.000 0.509 273 L N 0.118 121.345 121.223 0.007 0.000 2.562 273 L HA 0.290 4.629 4.340 -0.003 0.000 0.266 273 L C -1.150 175.697 176.870 -0.038 0.000 0.949 273 L CA -0.352 54.478 54.840 -0.017 0.000 0.879 273 L CB 2.243 44.285 42.059 -0.029 0.000 1.278 273 L HN -0.380 nan 8.230 nan 0.000 0.404 274 S N 5.259 120.910 115.700 -0.082 0.000 2.554 274 S HA 0.766 5.234 4.470 -0.003 0.000 0.278 274 S C -0.404 174.117 174.600 -0.133 0.000 1.242 274 S CA -0.308 57.824 58.200 -0.114 0.000 1.051 274 S CB 0.677 63.747 63.200 -0.216 0.000 0.986 274 S HN 0.490 nan 8.310 nan 0.000 0.502 275 I N 2.686 123.205 120.570 -0.085 0.000 2.499 275 I HA 0.428 4.596 4.170 -0.003 0.000 0.288 275 I C -1.147 174.938 176.117 -0.052 0.000 1.048 275 I CA -0.786 60.464 61.300 -0.082 0.000 1.062 275 I CB 2.013 39.962 38.000 -0.083 0.000 1.238 275 I HN 0.227 nan 8.210 nan 0.000 0.426 276 V N 4.375 124.259 119.914 -0.049 0.000 2.487 276 V HA 0.705 4.823 4.120 -0.003 0.000 0.298 276 V C 0.394 176.451 176.094 -0.063 0.000 1.028 276 V CA -0.478 61.806 62.300 -0.028 0.000 0.860 276 V CB 1.797 33.638 31.823 0.029 0.000 0.991 276 V HN 0.894 nan 8.190 nan 0.000 0.427 277 G N 3.715 112.473 108.800 -0.070 0.000 2.417 277 G HA2 0.775 4.733 3.960 -0.003 0.000 0.334 277 G HA3 0.775 4.733 3.960 -0.003 0.000 0.334 277 G C -0.905 173.951 174.900 -0.072 0.000 1.150 277 G CA -0.693 44.354 45.100 -0.088 0.000 0.923 277 G HN 0.605 nan 8.290 nan 0.000 0.485 278 I N 1.608 122.131 120.570 -0.077 0.000 2.392 278 I HA 0.303 4.471 4.170 -0.003 0.000 0.295 278 I C -0.304 175.750 176.117 -0.106 0.000 0.985 278 I CA -0.619 60.642 61.300 -0.064 0.000 1.221 278 I CB 1.306 39.290 38.000 -0.026 0.000 1.366 278 I HN 0.484 nan 8.210 nan 0.000 0.467 279 N N 2.588 121.230 118.700 -0.096 0.000 5.131 279 N HA -0.125 4.613 4.740 -0.003 0.000 0.362 279 N C -1.024 174.429 175.510 -0.096 0.000 1.524 279 N CA 0.468 53.454 53.050 -0.107 0.000 2.717 279 N CB -0.189 38.206 38.487 -0.153 0.000 0.499 279 N HN 0.658 nan 8.380 nan 0.000 0.748 280 T N 0.581 115.086 114.554 -0.083 0.000 2.912 280 T HA 0.822 5.170 4.350 -0.003 0.000 0.299 280 T C -0.163 174.499 174.700 -0.064 0.000 1.052 280 T CA -0.405 61.653 62.100 -0.071 0.000 0.996 280 T CB 2.217 71.057 68.868 -0.046 0.000 1.070 280 T HN 0.771 nan 8.240 nan 0.000 0.465 281 T N -1.359 113.147 114.554 -0.080 0.000 2.787 281 T HA 0.436 4.784 4.350 -0.003 0.000 0.297 281 T C 1.046 175.720 174.700 -0.044 0.000 1.221 281 T CA -1.093 60.964 62.100 -0.072 0.000 1.006 281 T CB 1.093 69.838 68.868 -0.205 0.000 1.328 281 T HN 0.818 nan 8.240 nan 0.000 0.509 282 W N 0.719 122.014 121.300 -0.009 0.000 2.325 282 W HA -0.130 4.529 4.660 -0.001 0.000 0.299 282 W C 0.952 177.469 176.519 -0.002 0.000 1.215 282 W CA 1.264 58.607 57.345 -0.003 0.000 1.244 282 W CB -1.588 27.872 29.460 0.001 0.000 1.140 282 W HN 0.397 nan 8.180 nan 0.000 0.523 283 V N 2.849 122.222 119.914 -0.902 0.000 2.295 283 V HA -0.362 3.756 4.120 -0.003 0.000 0.246 283 V C 3.077 178.973 176.094 -0.330 0.000 1.049 283 V CA 3.179 64.951 62.300 -0.880 0.000 1.024 283 V CB -1.469 29.753 31.823 -1.002 0.000 0.648 283 V HN 0.395 nan 8.190 nan 0.000 0.447 284 S N 0.079 115.630 115.700 -0.248 0.000 2.383 284 S HA -0.262 4.206 4.470 -0.003 0.000 0.229 284 S C 1.640 176.201 174.600 -0.065 0.000 1.030 284 S CA 1.790 59.908 58.200 -0.137 0.000 1.002 284 S CB -0.554 62.573 63.200 -0.121 0.000 0.829 284 S HN 0.564 nan 8.310 nan 0.000 0.467 285 D N 1.002 121.386 120.400 -0.027 0.000 2.277 285 D HA 0.079 4.717 4.640 -0.003 0.000 0.208 285 D C 1.799 178.140 176.300 0.068 0.000 0.962 285 D CA 1.169 55.188 54.000 0.031 0.000 0.865 285 D CB -0.299 40.540 40.800 0.065 0.000 0.939 285 D HN 0.500 nan 8.370 nan 0.000 0.510 286 T N 0.198 114.802 114.554 0.083 0.000 2.983 286 T HA 0.032 4.380 4.350 -0.003 0.000 0.250 286 T C 1.151 175.916 174.700 0.108 0.000 1.037 286 T CA 0.282 62.464 62.100 0.137 0.000 1.142 286 T CB 0.132 69.160 68.868 0.267 0.000 0.876 286 T HN 0.043 nan 8.240 nan 0.000 0.455 287 V N 0.381 120.326 119.914 0.052 0.000 3.209 287 V HA 0.169 4.288 4.120 -0.003 0.000 0.305 287 V C -0.295 175.870 176.094 0.119 0.000 1.127 287 V CA -0.783 61.552 62.300 0.058 0.000 1.235 287 V CB -0.150 31.665 31.823 -0.014 0.000 0.987 287 V HN 0.361 nan 8.190 nan 0.000 0.499 288 Y N 5.432 125.730 120.300 -0.003 0.000 2.328 288 Y HA 0.709 5.258 4.550 -0.002 0.000 0.336 288 Y C -1.993 173.902 175.900 -0.009 0.000 0.960 288 Y CA -2.929 55.170 58.100 -0.002 0.000 1.134 288 Y CB 1.378 39.841 38.460 0.005 0.000 1.166 288 Y HN 0.785 nan 8.280 nan 0.000 0.464 289 P HA 0.305 nan 4.420 nan 0.000 0.271 289 P C -0.969 176.241 177.300 -0.151 0.000 1.218 289 P CA -0.343 62.440 63.100 -0.528 0.000 0.780 289 P CB 1.127 32.552 31.700 -0.459 0.000 0.901 290 A N 3.401 126.201 122.820 -0.034 0.000 2.440 290 A HA 0.229 4.547 4.320 -0.003 0.000 0.251 290 A C 0.387 177.949 177.584 -0.037 0.000 1.089 290 A CA -0.459 51.576 52.037 -0.003 0.000 0.779 290 A CB -0.419 18.605 19.000 0.040 0.000 1.022 290 A HN 0.634 nan 8.150 nan 0.000 0.492 291 L N 2.631 123.826 121.223 -0.048 0.000 2.360 291 L HA 0.132 4.470 4.340 -0.003 0.000 0.276 291 L C 0.695 177.536 176.870 -0.049 0.000 1.121 291 L CA -0.102 54.703 54.840 -0.058 0.000 0.845 291 L CB 0.754 42.768 42.059 -0.075 0.000 1.143 291 L HN 0.780 nan 8.230 nan 0.000 0.452 292 T N 2.343 116.871 114.554 -0.044 0.000 2.916 292 T HA 0.296 4.644 4.350 -0.003 0.000 0.303 292 T C 0.239 174.900 174.700 -0.065 0.000 1.025 292 T CA -0.157 61.911 62.100 -0.054 0.000 1.142 292 T CB 0.483 69.329 68.868 -0.036 0.000 0.947 292 T HN 0.789 nan 8.240 nan 0.000 0.544 293 T N -0.846 113.661 114.554 -0.077 0.000 2.843 293 T HA 0.632 4.980 4.350 -0.003 0.000 0.302 293 T C -1.009 173.649 174.700 -0.071 0.000 1.232 293 T CA -0.860 61.198 62.100 -0.070 0.000 1.009 293 T CB 1.224 70.051 68.868 -0.069 0.000 1.254 293 T HN 0.265 nan 8.240 nan 0.000 0.504 294 V N 1.493 121.373 119.914 -0.056 0.000 2.409 294 V HA 0.582 4.700 4.120 -0.003 0.000 0.291 294 V C 0.268 176.336 176.094 -0.043 0.000 1.020 294 V CA -0.897 61.377 62.300 -0.044 0.000 0.848 294 V CB 1.314 33.126 31.823 -0.019 0.000 0.990 294 V HN 0.946 nan 8.190 nan 0.000 0.430 295 R N 4.747 125.223 120.500 -0.039 0.000 2.308 295 R HA 0.665 5.003 4.340 -0.003 0.000 0.305 295 R C -1.150 175.131 176.300 -0.032 0.000 1.053 295 R CA -0.327 55.750 56.100 -0.038 0.000 0.957 295 R CB 0.694 30.975 30.300 -0.031 0.000 1.022 295 R HN 0.684 nan 8.270 nan 0.000 0.461 296 L N 5.700 126.900 121.223 -0.039 0.000 2.330 296 L HA 0.540 4.878 4.340 -0.003 0.000 0.271 296 L C -1.869 174.981 176.870 -0.034 0.000 1.013 296 L CA -2.357 52.462 54.840 -0.034 0.000 0.816 296 L CB 2.340 44.373 42.059 -0.044 0.000 1.287 296 L HN 0.634 nan 8.230 nan 0.000 0.435 297 P HA 0.175 nan 4.420 nan 0.000 0.231 297 P C 0.555 177.835 177.300 -0.033 0.000 1.811 297 P CA -0.161 62.923 63.100 -0.027 0.000 1.051 297 P CB 0.203 31.891 31.700 -0.020 0.000 1.951 298 L N 0.553 121.752 121.223 -0.040 0.000 2.141 298 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 298 L C 2.799 179.640 176.870 -0.048 0.000 1.094 298 L CA 1.338 56.151 54.840 -0.046 0.000 0.763 298 L CB -0.627 41.400 42.059 -0.053 0.000 0.908 298 L HN 0.246 nan 8.230 nan 0.000 0.437 299 Q N 0.333 120.104 119.800 -0.047 0.000 2.046 299 Q HA -0.251 4.087 4.340 -0.003 0.000 0.200 299 Q C 2.352 178.319 176.000 -0.055 0.000 0.975 299 Q CA 1.419 57.188 55.803 -0.057 0.000 0.836 299 Q CB 0.069 28.777 28.738 -0.051 0.000 0.896 299 Q HN 0.173 nan 8.270 nan 0.000 0.428 300 R N 0.477 120.952 120.500 -0.041 0.000 2.103 300 R HA -0.187 4.151 4.340 -0.003 0.000 0.242 300 R C 2.168 178.447 176.300 -0.035 0.000 1.142 300 R CA 1.585 57.664 56.100 -0.035 0.000 0.960 300 R CB -0.931 29.354 30.300 -0.026 0.000 0.858 300 R HN 0.404 nan 8.270 nan 0.000 0.439 301 L N -0.080 121.124 121.223 -0.032 0.000 2.013 301 L HA -0.040 4.298 4.340 -0.003 0.000 0.212 301 L C 2.135 178.986 176.870 -0.032 0.000 1.073 301 L CA 2.551 57.375 54.840 -0.027 0.000 0.753 301 L CB -1.271 40.774 42.059 -0.023 0.000 0.890 301 L HN 0.320 nan 8.230 nan 0.000 0.432 302 G N -1.153 107.620 108.800 -0.045 0.000 2.491 302 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.218 302 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.218 302 G C 1.392 176.252 174.900 -0.067 0.000 1.180 302 G CA 0.952 46.017 45.100 -0.059 0.000 0.774 302 G HN 0.582 nan 8.290 nan 0.000 0.562 303 E N -0.208 119.950 120.200 -0.070 0.000 2.070 303 E HA -0.122 4.226 4.350 -0.003 0.000 0.197 303 E C 2.716 179.284 176.600 -0.053 0.000 1.004 303 E CA 1.223 57.584 56.400 -0.065 0.000 0.805 303 E CB -0.243 29.424 29.700 -0.054 0.000 0.744 303 E HN 0.303 nan 8.360 nan 0.000 0.451 304 V N 1.067 120.956 119.914 -0.040 0.000 2.427 304 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 304 V C 2.221 178.296 176.094 -0.032 0.000 1.051 304 V CA 1.747 64.027 62.300 -0.032 0.000 1.048 304 V CB -0.513 31.296 31.823 -0.022 0.000 0.666 304 V HN 0.329 nan 8.190 nan 0.000 0.456 305 A N -0.120 122.683 122.820 -0.029 0.000 1.897 305 A HA -0.021 4.297 4.320 -0.003 0.000 0.215 305 A C 2.424 179.991 177.584 -0.028 0.000 1.181 305 A CA 1.750 53.774 52.037 -0.021 0.000 0.620 305 A CB -0.719 18.274 19.000 -0.010 0.000 0.821 305 A HN 0.534 nan 8.150 nan 0.000 0.443 306 A N 0.192 122.987 122.820 -0.041 0.000 1.908 306 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 306 A C 1.790 179.328 177.584 -0.076 0.000 1.181 306 A CA 2.010 54.014 52.037 -0.053 0.000 0.627 306 A CB -0.619 18.339 19.000 -0.070 0.000 0.818 306 A HN 0.450 nan 8.150 nan 0.000 0.445 307 D N -0.432 119.917 120.400 -0.085 0.000 2.117 307 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 307 D C 2.070 178.326 176.300 -0.075 0.000 0.987 307 D CA 1.379 55.311 54.000 -0.112 0.000 0.829 307 D CB -0.364 40.384 40.800 -0.086 0.000 0.961 307 D HN 0.211 nan 8.370 nan 0.000 0.460 308 V N 1.006 120.896 119.914 -0.039 0.000 2.358 308 V HA -0.196 3.922 4.120 -0.003 0.000 0.246 308 V C 2.433 178.536 176.094 0.014 0.000 1.047 308 V CA 0.942 63.235 62.300 -0.013 0.000 1.035 308 V CB -0.357 31.457 31.823 -0.015 0.000 0.658 308 V HN 0.136 nan 8.190 nan 0.000 0.452 309 L N -0.541 120.685 121.223 0.004 0.000 2.017 309 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 309 L C 2.276 179.175 176.870 0.048 0.000 1.073 309 L CA 2.093 56.957 54.840 0.041 0.000 0.745 309 L CB -0.454 41.619 42.059 0.022 0.000 0.894 309 L HN 0.221 nan 8.230 nan 0.000 0.432 310 M N -1.238 118.347 119.600 -0.026 0.000 2.099 310 M HA -0.180 4.299 4.480 -0.003 0.000 0.262 310 M C 2.147 178.419 176.300 -0.046 0.000 1.067 310 M CA 1.471 56.734 55.300 -0.062 0.000 1.124 310 M CB -0.396 32.101 32.600 -0.172 0.000 1.353 310 M HN 0.135 nan 8.290 nan 0.000 0.410 311 E N -0.013 120.158 120.200 -0.049 0.000 2.065 311 E HA -0.273 4.075 4.350 -0.003 0.000 0.201 311 E C 1.832 178.452 176.600 0.035 0.000 1.016 311 E CA 1.873 58.269 56.400 -0.007 0.000 0.818 311 E CB -0.405 29.297 29.700 0.003 0.000 0.749 311 E HN 0.504 nan 8.360 nan 0.000 0.453 312 H N -0.330 118.726 119.070 -0.023 0.000 2.387 312 H HA -0.042 4.512 4.556 -0.003 0.000 0.299 312 H C 1.799 177.124 175.328 -0.005 0.000 1.099 312 H CA 1.609 57.650 56.048 -0.011 0.000 1.315 312 H CB -0.236 29.521 29.762 -0.009 0.000 1.380 312 H HN 0.148 nan 8.280 nan 0.000 0.513 313 L N -0.736 120.426 121.223 -0.102 0.000 2.201 313 L HA -0.013 4.325 4.340 -0.003 0.000 0.212 313 L C 2.310 179.109 176.870 -0.117 0.000 1.105 313 L CA 1.015 55.771 54.840 -0.139 0.000 0.775 313 L CB -0.178 41.859 42.059 -0.037 0.000 0.913 313 L HN 0.463 nan 8.230 nan 0.000 0.440 314 G N -1.597 107.159 108.800 -0.073 0.000 3.314 314 G HA2 0.357 4.315 3.960 -0.003 0.000 0.238 314 G HA3 0.357 4.315 3.960 -0.003 0.000 0.238 314 G C 1.069 175.937 174.900 -0.054 0.000 1.184 314 G CA 0.449 45.523 45.100 -0.045 0.000 0.806 314 G HN 0.448 nan 8.290 nan 0.000 0.536 315 G N -2.277 106.460 108.800 -0.105 0.000 2.184 315 G HA2 0.198 4.156 3.960 -0.003 0.000 0.206 315 G HA3 0.198 4.156 3.960 -0.003 0.000 0.206 315 G C 0.543 175.425 174.900 -0.029 0.000 0.995 315 G CA 0.473 45.523 45.100 -0.084 0.000 0.651 315 G HN 0.945 nan 8.290 nan 0.000 0.511 316 R N 0.205 120.711 120.500 0.009 0.000 2.528 316 R HA 0.940 5.278 4.340 -0.003 0.000 0.271 316 R C 0.706 177.108 176.300 0.170 0.000 1.056 316 R CA 0.823 56.963 56.100 0.067 0.000 1.117 316 R CB 0.285 30.617 30.300 0.054 0.000 1.085 316 R HN 1.974 nan 8.270 nan 0.000 0.530 317 A N 1.201 124.096 122.820 0.124 0.000 2.407 317 A HA 0.551 4.869 4.320 -0.003 0.000 0.248 317 A C 0.211 177.839 177.584 0.073 0.000 1.082 317 A CA -0.387 51.724 52.037 0.123 0.000 0.785 317 A CB 0.113 19.148 19.000 0.058 0.000 1.020 317 A HN 0.741 nan 8.150 nan 0.000 0.489 318 L N 1.696 122.898 121.223 -0.035 0.000 2.417 318 L HA 0.434 4.772 4.340 -0.003 0.000 0.268 318 L C 0.970 177.803 176.870 -0.063 0.000 1.158 318 L CA 0.012 54.770 54.840 -0.136 0.000 0.819 318 L CB 1.224 43.093 42.059 -0.317 0.000 1.112 318 L HN 0.963 nan 8.230 nan 0.000 0.458 319 T N -2.374 112.151 114.554 -0.047 0.000 2.887 319 T HA 0.473 4.821 4.350 -0.003 0.000 0.292 319 T C -1.073 173.612 174.700 -0.023 0.000 1.087 319 T CA -1.016 61.069 62.100 -0.025 0.000 1.009 319 T CB 2.147 71.009 68.868 -0.010 0.000 1.203 319 T HN 0.254 nan 8.240 nan 0.000 0.518 320 D N 1.970 122.362 120.400 -0.012 0.000 2.440 320 D HA 0.570 5.209 4.640 -0.003 0.000 0.239 320 D C -0.131 176.169 176.300 0.000 0.000 1.084 320 D CA -0.031 53.966 54.000 -0.005 0.000 0.843 320 D CB 1.627 42.426 40.800 -0.001 0.000 1.097 320 D HN 0.875 nan 8.370 nan 0.000 0.531 321 T N -1.774 112.781 114.554 0.002 0.000 2.887 321 T HA 0.760 5.108 4.350 -0.003 0.000 0.292 321 T C -0.596 174.109 174.700 0.008 0.000 1.087 321 T CA -0.759 61.343 62.100 0.004 0.000 1.009 321 T CB 1.512 70.380 68.868 0.001 0.000 1.203 321 T HN -0.035 nan 8.240 nan 0.000 0.518 322 V N 1.123 121.042 119.914 0.009 0.000 2.588 322 V HA 0.491 4.609 4.120 -0.003 0.000 0.304 322 V C -0.205 175.894 176.094 0.007 0.000 1.042 322 V CA -0.977 61.330 62.300 0.012 0.000 0.877 322 V CB 1.970 33.803 31.823 0.016 0.000 0.996 322 V HN 0.898 nan 8.190 nan 0.000 0.425 323 V N 4.517 124.434 119.914 0.005 0.000 2.405 323 V HA 0.205 4.323 4.120 -0.003 0.000 0.264 323 V C 1.301 177.396 176.094 0.002 0.000 1.048 323 V CA 0.811 63.111 62.300 0.000 0.000 0.966 323 V CB 1.015 32.835 31.823 -0.005 0.000 1.015 323 V HN 1.141 nan 8.190 nan 0.000 0.477 324 T N 1.093 115.648 114.554 0.003 0.000 3.010 324 T HA 0.271 4.619 4.350 -0.003 0.000 0.257 324 T C 0.421 175.123 174.700 0.002 0.000 1.020 324 T CA -0.203 61.900 62.100 0.005 0.000 0.938 324 T CB 0.464 69.336 68.868 0.007 0.000 1.049 324 T HN 0.466 nan 8.240 nan 0.000 0.522 325 Q N 2.261 122.061 119.800 -0.001 0.000 2.323 325 Q HA 0.473 4.811 4.340 -0.003 0.000 0.271 325 Q C -2.843 173.154 176.000 -0.006 0.000 1.048 325 Q CA -2.004 53.798 55.803 -0.002 0.000 0.792 325 Q CB 2.542 31.279 28.738 -0.002 0.000 1.280 325 Q HN 0.240 nan 8.270 nan 0.000 0.441 326 P HA 0.077 nan 4.420 nan 0.000 0.272 326 P C -0.085 177.213 177.300 -0.004 0.000 1.240 326 P CA -0.155 62.942 63.100 -0.005 0.000 0.791 326 P CB 0.451 32.147 31.700 -0.007 0.000 0.978 327 T N -1.632 112.922 114.554 -0.001 0.000 2.766 327 T HA 0.324 4.672 4.350 -0.003 0.000 0.295 327 T C -2.284 172.416 174.700 -0.000 0.000 1.024 327 T CA -1.443 60.658 62.100 0.002 0.000 1.018 327 T CB -0.888 67.983 68.868 0.005 0.000 1.002 327 T HN 0.228 nan 8.240 nan 0.000 0.532 328 P HA 0.279 nan 4.420 nan 0.000 0.271 328 P C -0.690 176.606 177.300 -0.006 0.000 1.218 328 P CA -0.263 62.836 63.100 -0.002 0.000 0.780 328 P CB 0.353 32.057 31.700 0.006 0.000 0.901 329 E N 2.086 122.277 120.200 -0.015 0.000 2.145 329 E HA 0.301 4.649 4.350 -0.003 0.000 0.262 329 E C -1.071 175.506 176.600 -0.037 0.000 0.883 329 E CA -0.955 55.432 56.400 -0.021 0.000 0.748 329 E CB 0.556 30.244 29.700 -0.020 0.000 1.140 329 E HN 0.248 nan 8.360 nan 0.000 0.417 330 L N 5.970 127.165 121.223 -0.047 0.000 2.418 330 L HA 0.206 4.545 4.340 -0.003 0.000 0.274 330 L C -1.209 175.601 176.870 -0.099 0.000 1.135 330 L CA 0.381 55.165 54.840 -0.093 0.000 0.870 330 L CB 0.292 42.276 42.059 -0.124 0.000 1.154 330 L HN 0.589 nan 8.230 nan 0.000 0.462 331 L N 6.743 127.903 121.223 -0.105 0.000 2.301 331 L HA 0.367 4.705 4.340 -0.003 0.000 0.278 331 L C -0.450 176.354 176.870 -0.109 0.000 1.022 331 L CA -0.852 53.938 54.840 -0.082 0.000 0.854 331 L CB 1.258 43.286 42.059 -0.053 0.000 1.226 331 L HN 0.294 nan 8.230 nan 0.000 0.429 332 V N 4.664 124.512 119.914 -0.110 0.000 2.479 332 V HA 0.236 4.354 4.120 -0.003 0.000 0.281 332 V C 0.646 176.723 176.094 -0.029 0.000 1.031 332 V CA -0.038 62.206 62.300 -0.093 0.000 1.038 332 V CB 0.620 32.414 31.823 -0.048 0.000 0.981 332 V HN 0.732 nan 8.190 nan 0.000 0.478 333 R N 3.780 124.271 120.500 -0.016 0.000 2.624 333 R HA 0.458 4.796 4.340 -0.003 0.000 0.104 333 R C 0.551 176.862 176.300 0.018 0.000 1.178 333 R CA -0.353 55.749 56.100 0.004 0.000 0.986 333 R CB 0.167 30.464 30.300 -0.005 0.000 0.855 333 R HN 0.640 nan 8.270 nan 0.000 0.386 334 E N 0.570 120.772 120.200 0.004 0.000 2.630 334 E HA 0.085 4.433 4.350 -0.003 0.000 0.218 334 E C 0.139 176.720 176.600 -0.032 0.000 0.977 334 E CA 0.214 56.609 56.400 -0.008 0.000 1.038 334 E CB 0.891 30.576 29.700 -0.025 0.000 1.051 334 E HN 0.525 nan 8.360 nan 0.000 0.487 335 T N -1.453 113.089 114.554 -0.021 0.000 3.134 335 T HA 0.073 4.421 4.350 -0.003 0.000 0.260 335 T C 0.598 175.301 174.700 0.005 0.000 1.027 335 T CA -0.275 61.805 62.100 -0.033 0.000 0.913 335 T CB 0.084 68.920 68.868 -0.055 0.000 1.046 335 T HN 0.021 nan 8.240 nan 0.000 0.553 336 T N -0.544 114.044 114.554 0.056 0.000 2.861 336 T HA 0.864 5.212 4.350 -0.003 0.000 0.287 336 T C -0.585 174.172 174.700 0.095 0.000 1.003 336 T CA -0.568 61.590 62.100 0.097 0.000 0.977 336 T CB 1.960 70.969 68.868 0.235 0.000 0.996 336 T HN 0.593 nan 8.240 nan 0.000 0.448 337 A N 2.953 125.839 122.820 0.109 0.000 2.564 337 A HA 0.893 5.211 4.320 -0.003 0.000 0.291 337 A C -3.250 174.393 177.584 0.098 0.000 1.102 337 A CA -1.675 50.408 52.037 0.078 0.000 0.660 337 A CB 0.409 19.436 19.000 0.046 0.000 1.283 337 A HN 0.630 nan 8.150 nan 0.000 0.430 338 P HA 0.276 nan 4.420 nan 0.000 0.269 338 P C -2.443 174.726 177.300 -0.219 0.000 1.209 338 P CA -0.591 62.396 63.100 -0.188 0.000 0.776 338 P CB -0.181 31.439 31.700 -0.133 0.000 0.876 339 P HA 0.042 nan 4.420 nan 0.000 0.270 339 P C -1.817 175.422 177.300 -0.102 0.000 1.223 339 P CA 0.223 63.199 63.100 -0.207 0.000 0.785 339 P CB 1.242 32.780 31.700 -0.271 0.000 0.923 340 T N 0.000 114.531 114.554 -0.039 0.000 3.816 340 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 340 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 340 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658