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 3g2m_1_B DATA FIRST_RESID 12 DATA SEQUENCE TPHADVLXXX XXXXXXXXXX XXXXXXXXXX XXXXXXDGTS EAREFATRTG DATA SEQUENCE XVSGPVLELA AGXGRLTFPF LDLGWEVTAL ELSTSVLAAF RKRLAEAPAD DATA SEQUENCE VRDRCTLVQG DXSAFALDKR FGTVVISSGS INELDEADRR GLYASVREHL DATA SEQUENCE EPGGKFLLSL AXSEAAESEP LERKQELPXX XXRRYVLHVR HLPAEEIQEI DATA SEQUENCE TXXXXXXXXX XXXXXTHRRR LLAPDQVVRE LVRSGFDVIA QTPFASGGAG DATA SEQUENCE RKDXVLVEAV XP 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.727 174.700 0.045 0.000 1.109 12 T CA 0.000 62.120 62.100 0.033 0.000 1.349 12 T CB 0.000 68.894 68.868 0.043 0.000 0.612 13 P HA -0.102 nan 4.420 nan 0.000 0.220 13 P C 1.101 178.427 177.300 0.043 0.000 1.148 13 P CA 1.314 64.434 63.100 0.034 0.000 0.803 13 P CB -0.044 31.673 31.700 0.028 0.000 0.782 14 H N 0.055 119.123 119.070 -0.002 0.000 2.384 14 H HA 0.192 4.747 4.556 -0.001 0.000 0.300 14 H C 2.087 177.415 175.328 -0.000 0.000 1.057 14 H CA 1.425 57.472 56.048 -0.001 0.000 1.370 14 H CB -0.173 29.589 29.762 -0.000 0.000 1.417 14 H HN 0.006 nan 8.280 nan 0.000 0.527 15 A N 0.408 123.328 122.820 0.168 0.000 1.972 15 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 15 A C 1.750 179.363 177.584 0.048 0.000 1.169 15 A CA 1.811 53.912 52.037 0.106 0.000 0.635 15 A CB -0.232 18.811 19.000 0.071 0.000 0.810 15 A HN 0.479 nan 8.150 nan 0.000 0.446 16 D N -0.420 119.995 120.400 0.024 0.000 2.224 16 D HA 0.005 4.645 4.640 -0.001 0.000 0.205 16 D C 1.996 178.283 176.300 -0.021 0.000 0.965 16 D CA 1.383 55.384 54.000 0.002 0.000 0.852 16 D CB -0.230 40.570 40.800 -0.001 0.000 0.947 16 D HN 0.377 nan 8.370 nan 0.000 0.494 17 V N 0.691 120.573 119.914 -0.054 0.000 2.788 17 V HA 0.221 4.340 4.120 -0.001 0.000 0.251 17 V C 1.536 177.580 176.094 -0.082 0.000 1.068 17 V CA 1.642 63.883 62.300 -0.098 0.000 1.090 17 V CB -0.904 30.802 31.823 -0.195 0.000 0.710 17 V HN 0.145 nan 8.190 nan 0.000 0.467 49 G N 1.122 109.880 108.800 -0.071 0.000 3.126 49 G HA2 0.028 3.987 3.960 -0.001 0.000 0.224 49 G HA3 0.028 3.987 3.960 -0.001 0.000 0.224 49 G C 1.094 175.937 174.900 -0.096 0.000 1.142 49 G CA 0.504 45.554 45.100 -0.084 0.000 0.759 49 G HN 0.504 nan 8.290 nan 0.000 0.550 50 T N 1.083 115.589 114.554 -0.079 0.000 2.652 50 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 50 T C 2.762 177.436 174.700 -0.042 0.000 1.039 50 T CA 1.819 63.873 62.100 -0.077 0.000 1.153 50 T CB -0.208 68.628 68.868 -0.053 0.000 0.863 50 T HN 0.257 nan 8.240 nan 0.000 0.428 51 S N 0.573 116.273 115.700 0.000 0.000 2.383 51 S HA -0.099 4.371 4.470 -0.001 0.000 0.227 51 S C 2.092 176.737 174.600 0.074 0.000 1.026 51 S CA 1.034 59.258 58.200 0.040 0.000 0.981 51 S CB -0.261 62.981 63.200 0.069 0.000 0.818 51 S HN 0.585 nan 8.310 nan 0.000 0.472 52 E N 1.111 121.383 120.200 0.121 0.000 2.077 52 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 52 E C 2.140 178.848 176.600 0.180 0.000 0.989 52 E CA 0.952 57.475 56.400 0.205 0.000 0.800 52 E CB -0.211 29.644 29.700 0.259 0.000 0.746 52 E HN 0.475 nan 8.360 nan 0.000 0.452 53 A N 1.332 124.189 122.820 0.061 0.000 1.933 53 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 53 A C 2.176 179.841 177.584 0.136 0.000 1.175 53 A CA 1.546 53.591 52.037 0.014 0.000 0.628 53 A CB -0.527 18.200 19.000 -0.454 0.000 0.814 53 A HN 0.205 nan 8.150 nan 0.000 0.444 54 R N -0.561 119.950 120.500 0.020 0.000 2.120 54 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 54 R C 2.060 178.354 176.300 -0.010 0.000 1.123 54 R CA 1.711 57.816 56.100 0.007 0.000 0.975 54 R CB -0.166 30.126 30.300 -0.014 0.000 0.866 54 R HN 0.517 nan 8.270 nan 0.000 0.446 55 E N -0.143 119.985 120.200 -0.121 0.000 2.072 55 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 55 E C 1.471 177.919 176.600 -0.254 0.000 0.985 55 E CA 1.433 57.612 56.400 -0.368 0.000 0.801 55 E CB -0.273 28.820 29.700 -1.013 0.000 0.750 55 E HN 0.302 nan 8.360 nan 0.000 0.452 56 F N 0.471 120.385 119.950 -0.060 0.000 2.126 56 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 56 F C 2.337 178.251 175.800 0.191 0.000 1.096 56 F CA 1.395 59.461 58.000 0.110 0.000 1.255 56 F CB -0.784 38.410 39.000 0.323 0.000 0.997 56 F HN 0.140 nan 8.300 nan 0.000 0.479 57 A N -0.785 122.267 122.820 0.387 0.000 1.969 57 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 57 A C 2.205 179.921 177.584 0.220 0.000 1.169 57 A CA 2.102 54.373 52.037 0.391 0.000 0.635 57 A CB -1.258 17.887 19.000 0.242 0.000 0.810 57 A HN 0.356 nan 8.150 nan 0.000 0.445 58 T N 0.135 114.749 114.554 0.101 0.000 2.720 58 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 58 T C 1.659 176.380 174.700 0.035 0.000 1.037 58 T CA 1.364 63.487 62.100 0.038 0.000 1.144 58 T CB -0.179 68.669 68.868 -0.033 0.000 0.864 58 T HN 0.383 nan 8.240 nan 0.000 0.444 59 R N 0.770 121.286 120.500 0.026 0.000 2.356 59 R HA 0.272 4.611 4.340 -0.001 0.000 0.234 59 R C 1.625 177.962 176.300 0.061 0.000 0.929 59 R CA 0.268 56.377 56.100 0.015 0.000 1.084 59 R CB -0.527 29.746 30.300 -0.044 0.000 1.105 59 R HN 0.299 nan 8.270 nan 0.000 0.515 60 T N -0.653 113.967 114.554 0.109 0.000 3.044 60 T HA 0.252 4.602 4.350 -0.001 0.000 0.237 60 T C 0.709 175.439 174.700 0.050 0.000 1.001 60 T CA 1.068 63.220 62.100 0.087 0.000 1.160 60 T CB 0.132 69.090 68.868 0.150 0.000 0.889 60 T HN 0.518 nan 8.240 nan 0.000 0.442 64 S N 2.240 117.868 115.700 -0.121 0.000 2.462 64 S HA 0.969 5.438 4.470 -0.001 0.000 0.294 64 S C 0.584 175.127 174.600 -0.094 0.000 1.144 64 S CA 0.133 58.282 58.200 -0.085 0.000 1.088 64 S CB 1.285 64.453 63.200 -0.053 0.000 1.009 64 S HN 2.788 nan 8.310 nan 0.000 0.484 65 G N 2.883 111.636 108.800 -0.078 0.000 2.796 65 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.571 65 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.571 65 G C -3.009 171.853 174.900 -0.063 0.000 1.370 65 G CA -0.686 44.378 45.100 -0.060 0.000 0.856 65 G HN 0.772 nan 8.290 nan 0.000 0.538 66 P HA 0.495 nan 4.420 nan 0.000 0.272 66 P C -0.256 177.104 177.300 0.099 0.000 1.223 66 P CA -0.258 62.892 63.100 0.083 0.000 0.784 66 P CB 1.264 33.090 31.700 0.210 0.000 0.923 67 V N 2.994 122.893 119.914 -0.025 0.000 2.513 67 V HA 0.221 4.340 4.120 -0.001 0.000 0.299 67 V C 0.246 176.191 176.094 -0.247 0.000 1.035 67 V CA -0.814 61.385 62.300 -0.168 0.000 0.889 67 V CB 1.506 33.112 31.823 -0.361 0.000 0.988 67 V HN 0.410 nan 8.190 nan 0.000 0.440 68 L N 4.589 125.513 121.223 -0.499 0.000 2.257 68 L HA 0.500 4.839 4.340 -0.001 0.000 0.290 68 L C 0.019 176.667 176.870 -0.370 0.000 1.044 68 L CA 0.359 54.769 54.840 -0.718 0.000 0.810 68 L CB 0.917 42.208 42.059 -1.280 0.000 1.193 68 L HN 0.809 nan 8.230 nan 0.000 0.425 69 E N 5.566 125.613 120.200 -0.254 0.000 2.134 69 E HA 0.364 4.714 4.350 -0.001 0.000 0.278 69 E C -1.340 175.158 176.600 -0.170 0.000 0.959 69 E CA -0.650 55.672 56.400 -0.130 0.000 0.783 69 E CB 0.887 30.603 29.700 0.028 0.000 1.095 69 E HN 0.694 nan 8.360 nan 0.000 0.399 70 L N 3.428 124.557 121.223 -0.156 0.000 2.326 70 L HA 0.425 4.764 4.340 -0.001 0.000 0.278 70 L C 0.516 177.330 176.870 -0.092 0.000 1.092 70 L CA -0.412 54.304 54.840 -0.206 0.000 0.810 70 L CB 1.298 43.242 42.059 -0.192 0.000 1.153 70 L HN 0.868 nan 8.230 nan 0.000 0.439 71 A N 2.667 125.427 122.820 -0.100 0.000 2.416 71 A HA -0.176 4.143 4.320 -0.001 0.000 0.293 71 A C 1.264 178.846 177.584 -0.003 0.000 1.452 71 A CA 0.698 52.714 52.037 -0.035 0.000 0.738 71 A CB -1.400 17.591 19.000 -0.015 0.000 1.123 71 A HN 1.017 nan 8.150 nan 0.000 0.389 72 A N 0.282 123.119 122.820 0.028 0.000 2.206 72 A HA 0.500 4.819 4.320 -0.001 0.000 0.211 72 A C 2.395 179.975 177.584 -0.007 0.000 1.158 72 A CA 1.602 53.676 52.037 0.062 0.000 0.761 72 A CB -0.771 18.354 19.000 0.209 0.000 0.801 72 A HN 2.981 nan 8.150 nan 0.000 0.473 76 R N -0.164 120.219 120.500 -0.195 0.000 2.117 76 R HA 0.032 4.372 4.340 -0.001 0.000 0.243 76 R C 1.676 177.870 176.300 -0.176 0.000 1.143 76 R CA 1.479 57.497 56.100 -0.136 0.000 0.968 76 R CB -0.058 30.167 30.300 -0.125 0.000 0.863 76 R HN 0.449 nan 8.270 nan 0.000 0.444 77 L N -1.250 119.815 121.223 -0.262 0.000 2.357 77 L HA 0.040 4.380 4.340 -0.001 0.000 0.211 77 L C 2.134 178.611 176.870 -0.656 0.000 1.075 77 L CA 0.571 55.082 54.840 -0.549 0.000 0.830 77 L CB -0.070 41.602 42.059 -0.645 0.000 0.996 77 L HN 0.189 nan 8.230 nan 0.000 0.467 78 T N 0.295 114.695 114.554 -0.257 0.000 2.720 78 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 78 T C 1.645 176.266 174.700 -0.133 0.000 1.037 78 T CA 1.599 63.666 62.100 -0.055 0.000 1.144 78 T CB -0.356 68.566 68.868 0.090 0.000 0.864 78 T HN 0.057 nan 8.240 nan 0.000 0.444 79 F N 1.484 121.393 119.950 -0.069 0.000 2.075 79 F HA 0.035 4.562 4.527 -0.001 0.000 0.297 79 F C -0.433 175.307 175.800 -0.100 0.000 1.113 79 F CA 0.738 58.711 58.000 -0.045 0.000 1.218 79 F CB -1.770 37.195 39.000 -0.059 0.000 0.984 79 F HN 0.158 nan 8.300 nan 0.000 0.472 80 P HA -0.211 nan 4.420 nan 0.000 0.216 80 P C 1.672 178.854 177.300 -0.196 0.000 1.154 80 P CA 1.601 64.604 63.100 -0.162 0.000 0.865 80 P CB -0.224 31.294 31.700 -0.304 0.000 0.789 81 F N -1.130 118.647 119.950 -0.289 0.000 2.134 81 F HA -0.116 4.410 4.527 -0.001 0.000 0.299 81 F C 2.286 177.891 175.800 -0.325 0.000 1.097 81 F CA 0.863 58.539 58.000 -0.541 0.000 1.264 81 F CB -1.687 37.082 39.000 -0.385 0.000 1.001 81 F HN -0.155 nan 8.300 nan 0.000 0.479 82 L N -0.494 120.771 121.223 0.071 0.000 2.131 82 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 82 L C 1.815 178.723 176.870 0.064 0.000 1.092 82 L CA 1.171 56.059 54.840 0.080 0.000 0.759 82 L CB -0.618 41.463 42.059 0.036 0.000 0.903 82 L HN 0.014 nan 8.230 nan 0.000 0.435 83 D N -0.010 120.409 120.400 0.033 0.000 2.348 83 D HA -0.042 4.598 4.640 -0.001 0.000 0.216 83 D C 1.890 178.191 176.300 0.001 0.000 0.970 83 D CA 0.886 54.902 54.000 0.027 0.000 0.889 83 D CB 0.143 40.955 40.800 0.019 0.000 0.912 83 D HN 0.340 nan 8.370 nan 0.000 0.524 84 L N -0.832 120.357 121.223 -0.057 0.000 2.611 84 L HA 0.235 4.575 4.340 -0.001 0.000 0.229 84 L C 1.568 178.516 176.870 0.130 0.000 1.137 84 L CA 0.170 54.981 54.840 -0.049 0.000 0.901 84 L CB 0.061 41.937 42.059 -0.306 0.000 1.098 84 L HN 0.032 nan 8.230 nan 0.000 0.456 85 G N -1.693 107.194 108.800 0.145 0.000 2.179 85 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 85 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 85 G C -0.078 175.002 174.900 0.301 0.000 0.977 85 G CA -0.450 44.767 45.100 0.195 0.000 0.641 85 G HN 0.179 nan 8.290 nan 0.000 0.533 86 W N 1.121 122.442 121.300 0.036 0.000 2.170 86 W HA 0.530 5.190 4.660 -0.000 0.000 0.342 86 W C 0.822 177.345 176.519 0.005 0.000 1.294 86 W CA -0.625 56.723 57.345 0.006 0.000 1.246 86 W CB 0.319 29.764 29.460 -0.025 0.000 1.156 86 W HN 0.274 nan 8.180 nan 0.000 0.572 87 E N 1.584 121.891 120.200 0.178 0.000 2.115 87 E HA 0.404 4.753 4.350 -0.001 0.000 0.282 87 E C -1.300 175.360 176.600 0.100 0.000 0.987 87 E CA -0.300 56.164 56.400 0.107 0.000 0.797 87 E CB 0.666 30.400 29.700 0.056 0.000 1.086 87 E HN 0.156 nan 8.360 nan 0.000 0.397 88 V N 4.107 124.080 119.914 0.098 0.000 2.448 88 V HA 0.261 4.380 4.120 -0.001 0.000 0.295 88 V C -0.015 176.088 176.094 0.015 0.000 1.025 88 V CA -0.821 61.522 62.300 0.072 0.000 0.859 88 V CB 1.917 33.819 31.823 0.131 0.000 0.988 88 V HN 0.680 nan 8.190 nan 0.000 0.431 89 T N 4.766 119.311 114.554 -0.015 0.000 2.727 89 T HA 0.557 4.907 4.350 -0.001 0.000 0.298 89 T C 0.232 174.855 174.700 -0.128 0.000 0.942 89 T CA -0.085 61.983 62.100 -0.053 0.000 0.997 89 T CB 0.942 69.819 68.868 0.015 0.000 0.917 89 T HN 0.887 nan 8.240 nan 0.000 0.487 90 A N 4.186 126.940 122.820 -0.111 0.000 2.249 90 A HA 0.666 4.985 4.320 -0.001 0.000 0.314 90 A C -0.408 177.115 177.584 -0.102 0.000 1.290 90 A CA -0.662 51.332 52.037 -0.072 0.000 0.893 90 A CB 0.249 19.243 19.000 -0.008 0.000 1.165 90 A HN 0.735 nan 8.150 nan 0.000 0.530 91 L N 2.292 123.437 121.223 -0.130 0.000 2.282 91 L HA 0.759 5.099 4.340 -0.001 0.000 0.288 91 L C -0.314 176.509 176.870 -0.078 0.000 1.033 91 L CA 0.059 54.805 54.840 -0.155 0.000 0.807 91 L CB 1.354 43.218 42.059 -0.326 0.000 1.209 91 L HN 0.744 nan 8.230 nan 0.000 0.423 92 E N 3.429 123.610 120.200 -0.033 0.000 2.308 92 E HA 0.244 4.593 4.350 -0.001 0.000 0.275 92 E C -0.488 176.116 176.600 0.008 0.000 0.890 92 E CA -0.580 55.830 56.400 0.015 0.000 0.754 92 E CB 1.604 31.365 29.700 0.102 0.000 1.207 92 E HN 0.521 nan 8.360 nan 0.000 0.426 93 L N 2.876 124.104 121.223 0.009 0.000 2.095 93 L HA 0.278 4.618 4.340 -0.001 0.000 0.204 93 L C 0.731 177.614 176.870 0.022 0.000 1.080 93 L CA 1.294 56.142 54.840 0.014 0.000 0.759 93 L CB -0.129 41.939 42.059 0.015 0.000 0.914 93 L HN 0.469 nan 8.230 nan 0.000 0.439 94 S N -1.351 114.365 115.700 0.027 0.000 2.499 94 S HA 0.079 4.549 4.470 -0.001 0.000 0.275 94 S C 1.295 175.915 174.600 0.034 0.000 1.257 94 S CA 0.115 58.332 58.200 0.028 0.000 1.050 94 S CB 0.857 64.073 63.200 0.026 0.000 0.937 94 S HN 0.438 nan 8.310 nan 0.000 0.490 95 T N 4.193 118.764 114.554 0.027 0.000 2.684 95 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 95 T C 2.107 176.828 174.700 0.034 0.000 1.036 95 T CA 1.983 64.100 62.100 0.028 0.000 1.148 95 T CB -0.510 68.370 68.868 0.021 0.000 0.863 95 T HN 0.700 nan 8.240 nan 0.000 0.436 96 S N 0.189 115.906 115.700 0.030 0.000 2.368 96 S HA -0.096 4.374 4.470 -0.001 0.000 0.225 96 S C 2.150 176.774 174.600 0.041 0.000 1.030 96 S CA 1.158 59.375 58.200 0.029 0.000 0.999 96 S CB -0.446 62.766 63.200 0.019 0.000 0.844 96 S HN 0.305 nan 8.310 nan 0.000 0.459 97 V N 2.015 121.956 119.914 0.045 0.000 2.358 97 V HA -0.085 4.034 4.120 -0.001 0.000 0.246 97 V C 2.414 178.579 176.094 0.119 0.000 1.047 97 V CA 1.609 63.945 62.300 0.059 0.000 1.035 97 V CB -0.721 31.129 31.823 0.044 0.000 0.658 97 V HN 0.454 nan 8.190 nan 0.000 0.452 98 L N 0.199 121.494 121.223 0.121 0.000 2.127 98 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 98 L C 2.695 179.645 176.870 0.133 0.000 1.089 98 L CA 1.535 56.463 54.840 0.147 0.000 0.757 98 L CB -0.705 41.397 42.059 0.072 0.000 0.899 98 L HN 0.380 nan 8.230 nan 0.000 0.434 99 A N -0.145 122.730 122.820 0.091 0.000 1.902 99 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 99 A C 2.531 180.176 177.584 0.101 0.000 1.181 99 A CA 1.726 53.809 52.037 0.077 0.000 0.623 99 A CB -0.704 18.326 19.000 0.049 0.000 0.818 99 A HN 0.407 nan 8.150 nan 0.000 0.443 100 A N -1.353 121.529 122.820 0.104 0.000 1.902 100 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 100 A C 2.144 179.838 177.584 0.185 0.000 1.181 100 A CA 1.400 53.497 52.037 0.099 0.000 0.623 100 A CB -0.737 18.294 19.000 0.051 0.000 0.818 100 A HN 0.611 nan 8.150 nan 0.000 0.443 101 F N -0.232 119.755 119.950 0.062 0.000 2.075 101 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 101 F C 2.675 178.542 175.800 0.112 0.000 1.113 101 F CA 1.561 59.624 58.000 0.105 0.000 1.218 101 F CB -0.052 38.984 39.000 0.059 0.000 0.984 101 F HN 0.161 nan 8.300 nan 0.000 0.472 102 R N 0.461 121.123 120.500 0.270 0.000 2.091 102 R HA -0.249 4.090 4.340 -0.001 0.000 0.238 102 R C 2.197 178.583 176.300 0.143 0.000 1.136 102 R CA 1.939 58.114 56.100 0.124 0.000 0.959 102 R CB -0.249 30.085 30.300 0.057 0.000 0.856 102 R HN 0.074 nan 8.270 nan 0.000 0.437 103 K N 0.488 120.969 120.400 0.136 0.000 2.026 103 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 103 K C 2.025 178.693 176.600 0.114 0.000 1.048 103 K CA 1.701 58.047 56.287 0.098 0.000 0.929 103 K CB -0.171 32.369 32.500 0.067 0.000 0.713 103 K HN -0.004 nan 8.250 nan 0.000 0.439 104 R N -0.166 120.432 120.500 0.164 0.000 2.096 104 R HA 0.009 4.348 4.340 -0.001 0.000 0.235 104 R C 2.188 178.647 176.300 0.265 0.000 1.127 104 R CA 1.366 57.543 56.100 0.127 0.000 0.968 104 R CB -0.246 30.094 30.300 0.067 0.000 0.861 104 R HN 0.212 nan 8.270 nan 0.000 0.440 105 L N -0.339 121.145 121.223 0.436 0.000 2.131 105 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 105 L C 2.479 179.466 176.870 0.194 0.000 1.092 105 L CA 1.165 56.231 54.840 0.376 0.000 0.759 105 L CB -0.422 41.770 42.059 0.221 0.000 0.903 105 L HN 0.301 nan 8.230 nan 0.000 0.435 106 A N -0.231 122.668 122.820 0.132 0.000 2.015 106 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 106 A C 2.081 179.705 177.584 0.067 0.000 1.163 106 A CA 1.415 53.500 52.037 0.080 0.000 0.646 106 A CB -0.305 18.730 19.000 0.059 0.000 0.806 106 A HN 0.466 nan 8.150 nan 0.000 0.448 107 E N -0.168 120.071 120.200 0.066 0.000 2.371 107 E HA 0.243 4.593 4.350 -0.001 0.000 0.194 107 E C 0.886 177.508 176.600 0.037 0.000 1.012 107 E CA 0.143 56.561 56.400 0.030 0.000 0.860 107 E CB -0.045 29.651 29.700 -0.008 0.000 0.811 107 E HN 0.614 nan 8.360 nan 0.000 0.502 108 A N 2.325 125.201 122.820 0.093 0.000 2.332 108 A HA 0.340 4.659 4.320 -0.001 0.000 0.258 108 A C -2.273 175.368 177.584 0.094 0.000 1.087 108 A CA -1.310 50.800 52.037 0.123 0.000 0.802 108 A CB -0.037 19.137 19.000 0.291 0.000 1.042 108 A HN -0.124 nan 8.150 nan 0.000 0.489 109 P HA 0.232 nan 4.420 nan 0.000 0.269 109 P C 0.777 178.117 177.300 0.067 0.000 1.215 109 P CA 0.526 63.663 63.100 0.063 0.000 0.780 109 P CB 0.646 32.380 31.700 0.056 0.000 0.898 110 A N 2.285 125.135 122.820 0.050 0.000 1.940 110 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 110 A C 1.609 179.219 177.584 0.044 0.000 1.176 110 A CA 1.917 53.980 52.037 0.043 0.000 0.631 110 A CB -1.191 17.828 19.000 0.032 0.000 0.814 110 A HN 0.592 nan 8.150 nan 0.000 0.446 111 D N -0.055 120.372 120.400 0.046 0.000 2.144 111 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 111 D C 2.002 178.336 176.300 0.055 0.000 0.984 111 D CA 1.504 55.531 54.000 0.046 0.000 0.834 111 D CB -0.528 40.299 40.800 0.045 0.000 0.955 111 D HN 0.319 nan 8.370 nan 0.000 0.465 112 V N 1.157 121.113 119.914 0.071 0.000 2.302 112 V HA -0.174 3.945 4.120 -0.001 0.000 0.243 112 V C 2.674 178.805 176.094 0.062 0.000 1.036 112 V CA 1.381 63.733 62.300 0.086 0.000 1.020 112 V CB -0.530 31.377 31.823 0.141 0.000 0.657 112 V HN 0.076 nan 8.190 nan 0.000 0.453 113 R N 0.325 120.868 120.500 0.072 0.000 2.091 113 R HA -0.226 4.113 4.340 -0.001 0.000 0.238 113 R C 1.861 178.166 176.300 0.009 0.000 1.136 113 R CA 2.218 58.344 56.100 0.043 0.000 0.959 113 R CB -0.405 29.932 30.300 0.061 0.000 0.856 113 R HN 0.469 nan 8.270 nan 0.000 0.437 114 D N -0.166 120.245 120.400 0.020 0.000 2.310 114 D HA -0.090 4.549 4.640 -0.001 0.000 0.212 114 D C 1.274 177.580 176.300 0.010 0.000 0.965 114 D CA 0.922 54.930 54.000 0.012 0.000 0.879 114 D CB 0.037 40.849 40.800 0.019 0.000 0.921 114 D HN 0.285 nan 8.370 nan 0.000 0.510 115 R N -0.910 119.600 120.500 0.016 0.000 2.334 115 R HA 0.188 4.527 4.340 -0.001 0.000 0.216 115 R C -0.073 176.232 176.300 0.008 0.000 0.905 115 R CA -0.142 55.974 56.100 0.026 0.000 1.064 115 R CB 0.414 30.746 30.300 0.054 0.000 1.046 115 R HN 0.046 nan 8.270 nan 0.000 0.508 116 C N 1.052 120.331 119.300 -0.035 0.000 2.322 116 C HA 0.454 4.914 4.460 -0.001 0.000 0.324 116 C C -0.006 174.919 174.990 -0.107 0.000 1.284 116 C CA -0.144 58.820 59.018 -0.091 0.000 1.606 116 C CB 1.003 28.636 27.740 -0.179 0.000 2.251 116 C HN 0.216 nan 8.230 nan 0.000 0.502 117 T N 7.509 122.004 114.554 -0.098 0.000 2.772 117 T HA 0.406 4.756 4.350 -0.001 0.000 0.288 117 T C -0.357 174.251 174.700 -0.154 0.000 0.994 117 T CA -0.163 61.881 62.100 -0.093 0.000 0.951 117 T CB 0.586 69.441 68.868 -0.021 0.000 0.933 117 T HN 0.557 nan 8.240 nan 0.000 0.447 118 L N 3.718 124.817 121.223 -0.205 0.000 2.305 118 L HA 0.641 4.980 4.340 -0.001 0.000 0.281 118 L C -0.404 176.390 176.870 -0.127 0.000 1.085 118 L CA -0.812 53.880 54.840 -0.245 0.000 0.813 118 L CB 1.064 42.926 42.059 -0.328 0.000 1.157 118 L HN 0.312 nan 8.230 nan 0.000 0.436 119 V N 3.103 122.956 119.914 -0.102 0.000 2.638 119 V HA 0.240 4.359 4.120 -0.001 0.000 0.306 119 V C -0.226 175.840 176.094 -0.046 0.000 1.052 119 V CA -0.678 61.591 62.300 -0.052 0.000 0.885 119 V CB 1.900 33.706 31.823 -0.028 0.000 0.999 119 V HN 0.749 nan 8.190 nan 0.000 0.424 120 Q N 2.281 122.069 119.800 -0.021 0.000 2.288 120 Q HA 0.625 4.964 4.340 -0.001 0.000 0.258 120 Q C 0.069 176.070 176.000 0.002 0.000 0.957 120 Q CA 0.393 56.192 55.803 -0.007 0.000 0.919 120 Q CB 1.273 30.014 28.738 0.004 0.000 1.185 120 Q HN 1.078 nan 8.270 nan 0.000 0.408 121 G N 2.565 111.362 108.800 -0.005 0.000 2.356 121 G HA2 0.141 4.100 3.960 -0.001 0.000 0.294 121 G HA3 0.141 4.100 3.960 -0.001 0.000 0.294 121 G C -1.928 172.973 174.900 0.001 0.000 1.423 121 G CA -0.652 44.455 45.100 0.012 0.000 0.806 121 G HN 0.598 nan 8.290 nan 0.000 0.527 125 A N 1.044 123.947 122.820 0.139 0.000 2.686 125 A HA 0.641 4.961 4.320 -0.001 0.000 0.299 125 A C -0.894 176.771 177.584 0.136 0.000 1.151 125 A CA -0.636 51.433 52.037 0.052 0.000 0.851 125 A CB -0.196 18.822 19.000 0.030 0.000 1.448 125 A HN 1.314 nan 8.150 nan 0.000 0.404 126 F N -0.116 119.820 119.950 -0.022 0.000 2.599 126 F HA 0.956 5.483 4.527 -0.001 0.000 0.311 126 F C -0.228 175.612 175.800 0.067 0.000 1.076 126 F CA -1.017 56.966 58.000 -0.028 0.000 0.937 126 F CB 1.903 40.830 39.000 -0.121 0.000 1.282 126 F HN 0.816 nan 8.300 nan 0.000 0.460 127 A N 3.294 126.274 122.820 0.268 0.000 2.414 127 A HA 0.674 4.993 4.320 -0.001 0.000 0.286 127 A C -0.932 176.880 177.584 0.381 0.000 1.073 127 A CA -0.633 51.608 52.037 0.340 0.000 0.727 127 A CB 0.859 19.948 19.000 0.149 0.000 1.215 127 A HN 0.967 nan 8.150 nan 0.000 0.430 128 L N 0.545 122.141 121.223 0.623 0.000 2.817 128 L HA 0.232 4.571 4.340 -0.001 0.000 0.248 128 L C 0.248 177.250 176.870 0.220 0.000 1.133 128 L CA -0.049 55.036 54.840 0.408 0.000 0.935 128 L CB 0.090 42.463 42.059 0.524 0.000 1.266 128 L HN 0.756 nan 8.230 nan 0.000 0.535 129 D N 0.275 120.738 120.400 0.106 0.000 2.921 129 D HA -0.200 4.440 4.640 -0.001 0.000 0.202 129 D C 0.234 176.490 176.300 -0.074 0.000 1.082 129 D CA 1.501 55.484 54.000 -0.028 0.000 1.014 129 D CB -0.594 40.203 40.800 -0.004 0.000 1.120 129 D HN 0.363 nan 8.370 nan 0.000 0.416 130 K N 0.355 120.738 120.400 -0.030 0.000 2.138 130 K HA 0.621 4.941 4.320 -0.001 0.000 0.263 130 K C 0.295 176.782 176.600 -0.187 0.000 0.965 130 K CA -0.651 55.537 56.287 -0.165 0.000 0.868 130 K CB 2.176 34.515 32.500 -0.269 0.000 1.083 130 K HN -0.051 nan 8.250 nan 0.000 0.443 131 R N 1.287 121.618 120.500 -0.280 0.000 2.674 131 R HA 0.517 4.856 4.340 -0.001 0.000 0.266 131 R C -0.767 175.312 176.300 -0.368 0.000 1.016 131 R CA -0.620 55.394 56.100 -0.143 0.000 1.062 131 R CB 0.801 31.053 30.300 -0.079 0.000 1.142 131 R HN 0.408 nan 8.270 nan 0.000 0.517 132 F N -1.840 118.140 119.950 0.050 0.000 2.588 132 F HA 0.317 4.843 4.527 -0.001 0.000 0.314 132 F C 1.213 177.016 175.800 0.006 0.000 1.069 132 F CA -0.718 57.295 58.000 0.023 0.000 0.931 132 F CB 2.033 41.054 39.000 0.035 0.000 1.260 132 F HN 0.669 nan 8.300 nan 0.000 0.465 133 G N 0.132 109.022 108.800 0.150 0.000 2.421 133 G HA2 0.121 4.080 3.960 -0.001 0.000 0.217 133 G HA3 0.121 4.080 3.960 -0.001 0.000 0.217 133 G C 0.058 174.991 174.900 0.056 0.000 1.143 133 G CA 0.681 45.817 45.100 0.061 0.000 0.784 133 G HN 0.491 nan 8.290 nan 0.000 0.541 134 T N -0.171 114.411 114.554 0.048 0.000 2.921 134 T HA 0.544 4.894 4.350 -0.001 0.000 0.297 134 T C -1.159 173.541 174.700 0.000 0.000 1.013 134 T CA -0.457 61.637 62.100 -0.011 0.000 0.990 134 T CB 2.798 71.549 68.868 -0.196 0.000 1.023 134 T HN -0.074 nan 8.240 nan 0.000 0.447 135 V N 3.104 123.068 119.914 0.084 0.000 2.540 135 V HA 0.663 4.782 4.120 -0.001 0.000 0.302 135 V C -0.489 175.740 176.094 0.225 0.000 1.035 135 V CA -0.727 61.618 62.300 0.075 0.000 0.873 135 V CB 1.946 33.811 31.823 0.069 0.000 0.992 135 V HN 0.735 nan 8.190 nan 0.000 0.428 136 V N 5.940 125.906 119.914 0.086 0.000 2.604 136 V HA 0.626 4.745 4.120 -0.001 0.000 0.305 136 V C -0.599 175.560 176.094 0.107 0.000 1.043 136 V CA -0.538 61.800 62.300 0.063 0.000 0.888 136 V CB 2.073 33.754 31.823 -0.237 0.000 0.995 136 V HN 0.773 nan 8.190 nan 0.000 0.429 137 I N 2.763 123.450 120.570 0.196 0.000 2.656 137 I HA 0.525 4.694 4.170 -0.001 0.000 0.292 137 I C -0.295 175.976 176.117 0.258 0.000 1.144 137 I CA -0.030 61.383 61.300 0.189 0.000 1.038 137 I CB 2.443 40.598 38.000 0.259 0.000 1.244 137 I HN 0.659 nan 8.210 nan 0.000 0.420 138 S N 3.111 118.930 115.700 0.198 0.000 2.646 138 S HA 0.218 4.687 4.470 -0.001 0.000 0.276 138 S C 1.112 175.816 174.600 0.174 0.000 1.222 138 S CA 0.175 58.525 58.200 0.250 0.000 1.014 138 S CB 1.788 65.085 63.200 0.162 0.000 0.991 138 S HN 0.770 nan 8.310 nan 0.000 0.533 139 S N 3.129 118.927 115.700 0.164 0.000 2.365 139 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 139 S C 1.966 176.609 174.600 0.072 0.000 1.039 139 S CA 2.211 60.471 58.200 0.100 0.000 1.033 139 S CB -1.177 62.065 63.200 0.069 0.000 0.887 139 S HN 0.934 nan 8.310 nan 0.000 0.447 140 G N 0.041 108.878 108.800 0.062 0.000 2.442 140 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 140 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 140 G C 1.654 176.581 174.900 0.045 0.000 1.141 140 G CA 1.215 46.340 45.100 0.042 0.000 0.763 140 G HN 0.591 nan 8.290 nan 0.000 0.554 141 S N 0.032 115.765 115.700 0.054 0.000 2.357 141 S HA -0.009 4.460 4.470 -0.001 0.000 0.221 141 S C 2.186 176.822 174.600 0.059 0.000 1.031 141 S CA 0.795 59.026 58.200 0.051 0.000 0.982 141 S CB -0.201 63.031 63.200 0.053 0.000 0.853 141 S HN 0.399 nan 8.310 nan 0.000 0.458 142 I N 2.143 122.760 120.570 0.079 0.000 2.315 142 I HA -0.157 4.012 4.170 -0.001 0.000 0.248 142 I C 1.559 177.712 176.117 0.061 0.000 1.117 142 I CA 1.146 62.495 61.300 0.082 0.000 1.404 142 I CB -0.136 37.936 38.000 0.119 0.000 1.071 142 I HN 0.199 nan 8.210 nan 0.000 0.419 143 N N 1.020 119.753 118.700 0.056 0.000 2.573 143 N HA -0.140 4.600 4.740 -0.001 0.000 0.187 143 N C 1.246 176.779 175.510 0.039 0.000 1.107 143 N CA 0.737 53.815 53.050 0.045 0.000 0.918 143 N CB -0.064 38.447 38.487 0.041 0.000 0.966 143 N HN 0.515 nan 8.380 nan 0.000 0.448 144 E N 0.308 120.531 120.200 0.039 0.000 2.371 144 E HA 0.064 4.414 4.350 -0.001 0.000 0.194 144 E C 0.447 177.063 176.600 0.027 0.000 1.012 144 E CA 0.161 56.583 56.400 0.036 0.000 0.860 144 E CB 0.406 30.127 29.700 0.035 0.000 0.811 144 E HN 0.368 nan 8.360 nan 0.000 0.502 145 L N 2.718 123.954 121.223 0.022 0.000 2.307 145 L HA 0.139 4.479 4.340 -0.001 0.000 0.282 145 L C 0.490 177.364 176.870 0.007 0.000 1.051 145 L CA -0.995 53.850 54.840 0.008 0.000 0.804 145 L CB 0.826 42.879 42.059 -0.010 0.000 1.197 145 L HN -0.068 nan 8.230 nan 0.000 0.431 146 D N 0.742 121.145 120.400 0.004 0.000 2.414 146 D HA -0.010 4.630 4.640 -0.001 0.000 0.259 146 D C 0.808 177.109 176.300 0.002 0.000 1.269 146 D CA -0.373 53.631 54.000 0.007 0.000 1.028 146 D CB 0.644 41.448 40.800 0.007 0.000 1.093 146 D HN 0.555 nan 8.370 nan 0.000 0.545 147 E N -0.636 119.573 120.200 0.015 0.000 2.049 147 E HA -0.280 4.069 4.350 -0.001 0.000 0.198 147 E C 2.018 178.625 176.600 0.011 0.000 1.007 147 E CA 1.663 58.078 56.400 0.026 0.000 0.809 147 E CB -0.334 29.388 29.700 0.036 0.000 0.749 147 E HN 0.573 nan 8.360 nan 0.000 0.450 148 A N 1.187 124.010 122.820 0.006 0.000 1.902 148 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 148 A C 1.770 179.338 177.584 -0.025 0.000 1.181 148 A CA 1.846 53.883 52.037 0.001 0.000 0.623 148 A CB -0.399 18.605 19.000 0.006 0.000 0.818 148 A HN 0.197 nan 8.150 nan 0.000 0.443 149 D N -0.578 119.803 120.400 -0.032 0.000 2.178 149 D HA -0.081 4.558 4.640 -0.001 0.000 0.202 149 D C 2.170 178.398 176.300 -0.119 0.000 0.974 149 D CA 0.790 54.761 54.000 -0.048 0.000 0.841 149 D CB -0.303 40.483 40.800 -0.023 0.000 0.953 149 D HN 0.438 nan 8.370 nan 0.000 0.478 150 R N 0.359 120.755 120.500 -0.172 0.000 2.092 150 R HA 0.030 4.369 4.340 -0.001 0.000 0.231 150 R C 2.327 178.173 176.300 -0.758 0.000 1.119 150 R CA 0.662 56.499 56.100 -0.438 0.000 0.970 150 R CB -0.042 30.075 30.300 -0.306 0.000 0.864 150 R HN 0.154 nan 8.270 nan 0.000 0.440 151 R N -0.097 120.225 120.500 -0.296 0.000 2.081 151 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 151 R C 2.406 178.672 176.300 -0.057 0.000 1.131 151 R CA 1.401 57.462 56.100 -0.066 0.000 0.960 151 R CB -0.531 29.806 30.300 0.061 0.000 0.856 151 R HN 0.332 nan 8.270 nan 0.000 0.436 152 G N 1.569 110.321 108.800 -0.080 0.000 2.446 152 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 152 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 152 G C 1.369 176.232 174.900 -0.061 0.000 1.168 152 G CA 0.668 45.737 45.100 -0.052 0.000 0.771 152 G HN 0.235 nan 8.290 nan 0.000 0.551 153 L N -0.354 120.803 121.223 -0.109 0.000 1.990 153 L HA -0.124 4.216 4.340 -0.001 0.000 0.213 153 L C 2.698 179.589 176.870 0.034 0.000 1.072 153 L CA 1.845 56.660 54.840 -0.042 0.000 0.755 153 L CB -0.723 41.273 42.059 -0.105 0.000 0.889 153 L HN 0.299 nan 8.230 nan 0.000 0.432 154 Y N 0.133 120.514 120.300 0.135 0.000 2.181 154 Y HA -0.108 4.442 4.550 -0.001 0.000 0.288 154 Y C 2.650 178.680 175.900 0.216 0.000 1.146 154 Y CA 0.864 59.097 58.100 0.222 0.000 1.164 154 Y CB -1.690 36.963 38.460 0.321 0.000 0.982 154 Y HN 0.326 nan 8.280 nan 0.000 0.515 155 A N -0.621 122.343 122.820 0.240 0.000 1.898 155 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 155 A C 2.511 180.094 177.584 -0.001 0.000 1.181 155 A CA 1.887 53.986 52.037 0.103 0.000 0.620 155 A CB -1.041 17.989 19.000 0.050 0.000 0.819 155 A HN 0.386 nan 8.150 nan 0.000 0.442 156 S N -0.440 115.193 115.700 -0.111 0.000 2.356 156 S HA -0.139 4.330 4.470 -0.001 0.000 0.223 156 S C 1.918 176.369 174.600 -0.248 0.000 1.032 156 S CA 1.467 59.428 58.200 -0.399 0.000 1.005 156 S CB -0.461 62.209 63.200 -0.884 0.000 0.867 156 S HN 0.346 nan 8.310 nan 0.000 0.449 157 V N 1.663 121.544 119.914 -0.055 0.000 2.332 157 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 157 V C 2.449 178.630 176.094 0.145 0.000 1.055 157 V CA 1.822 64.132 62.300 0.017 0.000 1.038 157 V CB -0.619 30.935 31.823 -0.449 0.000 0.651 157 V HN 0.364 nan 8.190 nan 0.000 0.450 158 R N -0.047 120.560 120.500 0.177 0.000 2.119 158 R HA -0.198 4.142 4.340 -0.001 0.000 0.246 158 R C 2.149 178.468 176.300 0.032 0.000 1.146 158 R CA 1.724 57.862 56.100 0.065 0.000 0.962 158 R CB -0.105 30.171 30.300 -0.040 0.000 0.863 158 R HN 0.505 nan 8.270 nan 0.000 0.442 159 E N -0.963 119.259 120.200 0.036 0.000 2.435 159 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 159 E C 0.789 177.332 176.600 -0.096 0.000 1.029 159 E CA 0.788 57.164 56.400 -0.040 0.000 0.865 159 E CB 0.206 29.855 29.700 -0.084 0.000 0.833 159 E HN 0.590 nan 8.360 nan 0.000 0.510 160 H N -0.659 118.448 119.070 0.062 0.000 2.672 160 H HA 0.271 4.827 4.556 -0.001 0.000 0.277 160 H C 0.190 175.655 175.328 0.227 0.000 1.074 160 H CA -0.135 56.032 56.048 0.199 0.000 1.173 160 H CB 1.191 31.167 29.762 0.357 0.000 1.558 160 H HN -0.040 nan 8.280 nan 0.000 0.539 161 L N 3.147 124.501 121.223 0.218 0.000 2.275 161 L HA 0.143 4.482 4.340 -0.001 0.000 0.288 161 L C 0.744 177.672 176.870 0.097 0.000 1.046 161 L CA -0.514 54.435 54.840 0.181 0.000 0.805 161 L CB 1.525 43.695 42.059 0.185 0.000 1.193 161 L HN 0.333 nan 8.230 nan 0.000 0.426 162 E N 4.685 124.934 120.200 0.081 0.000 2.392 162 E HA 0.249 4.598 4.350 -0.001 0.000 0.256 162 E C -2.423 174.194 176.600 0.029 0.000 1.145 162 E CA -1.918 54.498 56.400 0.027 0.000 0.929 162 E CB 0.030 29.733 29.700 0.005 0.000 0.998 162 E HN 0.254 nan 8.360 nan 0.000 0.442 163 P HA 0.028 nan 4.420 nan 0.000 0.261 163 P C 0.452 177.763 177.300 0.020 0.000 1.183 163 P CA 1.379 64.484 63.100 0.008 0.000 0.761 163 P CB 0.439 32.135 31.700 -0.005 0.000 0.785 164 G N 2.242 111.061 108.800 0.031 0.000 2.155 164 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.257 164 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.257 164 G C 0.669 175.604 174.900 0.058 0.000 0.983 164 G CA -0.123 45.001 45.100 0.040 0.000 0.676 164 G HN 0.892 nan 8.290 nan 0.000 0.528 165 G N -0.598 108.248 108.800 0.077 0.000 2.636 165 G HA2 0.457 4.417 3.960 -0.001 0.000 0.246 165 G HA3 0.457 4.417 3.960 -0.001 0.000 0.246 165 G C -0.030 174.956 174.900 0.144 0.000 1.216 165 G CA 0.298 45.459 45.100 0.101 0.000 0.854 165 G HN 0.544 nan 8.290 nan 0.000 0.572 166 K N -0.088 120.398 120.400 0.142 0.000 2.244 166 K HA 0.440 4.759 4.320 -0.001 0.000 0.260 166 K C -1.565 175.191 176.600 0.260 0.000 0.951 166 K CA -0.788 55.602 56.287 0.171 0.000 0.826 166 K CB 1.122 33.681 32.500 0.099 0.000 1.108 166 K HN 0.238 nan 8.250 nan 0.000 0.433 167 F N 6.448 126.446 119.950 0.081 0.000 2.361 167 F HA 0.418 4.944 4.527 -0.001 0.000 0.364 167 F C -1.507 174.308 175.800 0.025 0.000 1.117 167 F CA -1.233 56.785 58.000 0.029 0.000 1.071 167 F CB 0.348 39.292 39.000 -0.093 0.000 1.188 167 F HN 0.338 nan 8.300 nan 0.000 0.464 168 L N 6.806 128.072 121.223 0.072 0.000 2.322 168 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 168 L C -1.209 175.674 176.870 0.022 0.000 1.014 168 L CA -0.741 54.120 54.840 0.034 0.000 0.815 168 L CB 1.812 44.068 42.059 0.327 0.000 1.247 168 L HN 0.439 nan 8.230 nan 0.000 0.421 169 L N 2.101 123.261 121.223 -0.104 0.000 2.401 169 L HA 0.625 4.964 4.340 -0.001 0.000 0.266 169 L C -0.102 176.763 176.870 -0.008 0.000 0.991 169 L CA -0.303 54.519 54.840 -0.030 0.000 0.818 169 L CB 2.283 44.190 42.059 -0.254 0.000 1.321 169 L HN 0.586 nan 8.230 nan 0.000 0.413 170 S N 2.497 118.288 115.700 0.152 0.000 2.525 170 S HA 0.920 5.390 4.470 -0.001 0.000 0.290 170 S C -0.713 173.949 174.600 0.103 0.000 1.152 170 S CA -0.719 57.540 58.200 0.098 0.000 1.072 170 S CB 1.065 64.387 63.200 0.203 0.000 1.027 170 S HN 0.502 nan 8.310 nan 0.000 0.500 171 L N 2.301 123.560 121.223 0.059 0.000 2.482 171 L HA 0.637 4.976 4.340 -0.001 0.000 0.269 171 L C 0.520 177.371 176.870 -0.031 0.000 0.967 171 L CA -0.955 53.897 54.840 0.020 0.000 0.851 171 L CB 1.615 43.679 42.059 0.009 0.000 1.242 171 L HN 0.965 nan 8.230 nan 0.000 0.404 175 E N 0.750 120.936 120.200 -0.023 0.000 2.085 175 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 175 E C 2.252 178.846 176.600 -0.010 0.000 0.994 175 E CA 1.496 57.885 56.400 -0.018 0.000 0.801 175 E CB -0.454 29.237 29.700 -0.014 0.000 0.743 175 E HN 0.730 nan 8.360 nan 0.000 0.453 176 A N 1.684 124.500 122.820 -0.007 0.000 1.930 176 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 176 A C 2.433 180.018 177.584 0.001 0.000 1.175 176 A CA 1.656 53.693 52.037 0.000 0.000 0.627 176 A CB -0.476 18.525 19.000 0.002 0.000 0.815 176 A HN 0.279 nan 8.150 nan 0.000 0.443 177 A N 0.652 123.469 122.820 -0.005 0.000 1.969 177 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 177 A C 1.923 179.503 177.584 -0.007 0.000 1.169 177 A CA 1.624 53.659 52.037 -0.005 0.000 0.635 177 A CB -0.507 18.487 19.000 -0.010 0.000 0.810 177 A HN 0.792 nan 8.150 nan 0.000 0.445 178 E N -0.413 119.779 120.200 -0.013 0.000 2.230 178 E HA 0.077 4.426 4.350 -0.001 0.000 0.192 178 E C 0.534 177.130 176.600 -0.008 0.000 0.987 178 E CA 0.536 56.928 56.400 -0.014 0.000 0.841 178 E CB -0.154 29.532 29.700 -0.023 0.000 0.783 178 E HN 0.317 nan 8.360 nan 0.000 0.481 179 S N 1.235 116.932 115.700 -0.004 0.000 2.576 179 S HA 0.060 4.529 4.470 -0.001 0.000 0.276 179 S C -0.125 174.478 174.600 0.004 0.000 1.339 179 S CA -0.474 57.726 58.200 0.000 0.000 1.039 179 S CB 0.941 64.143 63.200 0.003 0.000 0.902 179 S HN 0.208 nan 8.310 nan 0.000 0.516 180 E N 2.434 122.637 120.200 0.004 0.000 2.324 180 E HA 0.144 4.494 4.350 -0.001 0.000 0.271 180 E C -2.138 174.467 176.600 0.009 0.000 1.028 180 E CA -1.414 54.989 56.400 0.005 0.000 0.890 180 E CB 0.163 29.864 29.700 0.002 0.000 1.004 180 E HN 0.299 nan 8.360 nan 0.000 0.431 181 P HA -0.027 nan 4.420 nan 0.000 0.268 181 P C -0.739 176.566 177.300 0.009 0.000 1.204 181 P CA -0.421 62.689 63.100 0.017 0.000 0.768 181 P CB 0.354 32.065 31.700 0.018 0.000 0.842 182 L N 2.751 123.982 121.223 0.013 0.000 2.433 182 L HA 0.127 4.467 4.340 -0.001 0.000 0.275 182 L C 0.377 177.241 176.870 -0.011 0.000 1.128 182 L CA 0.204 55.048 54.840 0.007 0.000 0.875 182 L CB -0.495 41.574 42.059 0.016 0.000 1.171 182 L HN 0.358 nan 8.230 nan 0.000 0.463 183 E N 5.293 125.492 120.200 -0.002 0.000 2.259 183 E HA 0.329 4.678 4.350 -0.001 0.000 0.281 183 E C -0.779 175.828 176.600 0.010 0.000 1.027 183 E CA -0.490 55.912 56.400 0.003 0.000 0.838 183 E CB 0.608 30.329 29.700 0.035 0.000 1.066 183 E HN 0.581 nan 8.360 nan 0.000 0.401 184 R N 3.711 124.203 120.500 -0.013 0.000 2.494 184 R HA 0.342 4.681 4.340 -0.001 0.000 0.305 184 R C -0.612 175.660 176.300 -0.046 0.000 0.959 184 R CA -0.759 55.328 56.100 -0.023 0.000 0.864 184 R CB 1.726 32.005 30.300 -0.036 0.000 1.159 184 R HN 0.331 nan 8.270 nan 0.000 0.446 185 K N 1.969 122.327 120.400 -0.069 0.000 2.130 185 K HA 0.259 4.579 4.320 -0.001 0.000 0.268 185 K C -0.530 175.995 176.600 -0.124 0.000 0.983 185 K CA -0.437 55.749 56.287 -0.168 0.000 0.893 185 K CB 1.521 33.928 32.500 -0.154 0.000 1.066 185 K HN 0.380 nan 8.250 nan 0.000 0.450 186 Q N 2.205 121.915 119.800 -0.149 0.000 2.285 186 Q HA 0.159 4.499 4.340 -0.001 0.000 0.269 186 Q C -1.472 174.484 176.000 -0.073 0.000 1.030 186 Q CA -0.813 54.940 55.803 -0.083 0.000 0.788 186 Q CB 2.327 31.033 28.738 -0.053 0.000 1.266 186 Q HN 0.501 nan 8.270 nan 0.000 0.438 187 E N 2.656 122.831 120.200 -0.042 0.000 2.167 187 E HA 0.467 4.816 4.350 -0.001 0.000 0.284 187 E C -0.971 175.634 176.600 0.009 0.000 1.016 187 E CA -0.457 55.933 56.400 -0.016 0.000 0.817 187 E CB 0.553 30.243 29.700 -0.017 0.000 1.080 187 E HN 0.302 nan 8.360 nan 0.000 0.397 188 L N 0.762 122.012 121.223 0.044 0.000 2.445 188 L HA 0.748 5.087 4.340 -0.001 0.000 0.262 188 L C -2.810 174.129 176.870 0.116 0.000 0.974 188 L CA -2.499 52.379 54.840 0.064 0.000 0.822 188 L CB 1.110 43.200 42.059 0.052 0.000 1.339 188 L HN 0.226 nan 8.230 nan 0.000 0.409 195 R N 3.006 123.329 120.500 -0.296 0.000 2.357 195 R HA 0.351 4.691 4.340 -0.001 0.000 0.296 195 R C -0.955 175.108 176.300 -0.395 0.000 1.052 195 R CA -0.204 55.767 56.100 -0.214 0.000 0.988 195 R CB 0.890 31.125 30.300 -0.108 0.000 1.025 195 R HN 0.410 nan 8.270 nan 0.000 0.469 196 Y N 0.073 120.369 120.300 -0.006 0.000 2.562 196 Y HA 0.429 4.978 4.550 -0.001 0.000 0.343 196 Y C -0.076 175.811 175.900 -0.021 0.000 1.025 196 Y CA -1.038 57.059 58.100 -0.004 0.000 1.082 196 Y CB 1.848 40.308 38.460 -0.001 0.000 1.264 196 Y HN 0.133 nan 8.280 nan 0.000 0.478 197 V N 3.302 123.306 119.914 0.151 0.000 2.448 197 V HA 0.358 4.478 4.120 -0.001 0.000 0.295 197 V C -0.989 175.100 176.094 -0.008 0.000 1.025 197 V CA -0.715 61.593 62.300 0.013 0.000 0.859 197 V CB 1.528 33.337 31.823 -0.023 0.000 0.988 197 V HN 0.523 nan 8.190 nan 0.000 0.431 198 L N 5.189 126.351 121.223 -0.101 0.000 2.282 198 L HA 0.647 4.987 4.340 -0.001 0.000 0.288 198 L C -0.628 176.111 176.870 -0.219 0.000 1.033 198 L CA 0.188 54.981 54.840 -0.078 0.000 0.807 198 L CB 0.978 43.012 42.059 -0.043 0.000 1.209 198 L HN 0.670 nan 8.230 nan 0.000 0.423 199 H N 3.575 122.641 119.070 -0.007 0.000 2.476 199 H HA 0.677 5.232 4.556 -0.001 0.000 0.328 199 H C -0.852 174.448 175.328 -0.046 0.000 1.073 199 H CA -0.556 55.478 56.048 -0.023 0.000 1.229 199 H CB 1.733 31.485 29.762 -0.017 0.000 1.432 199 H HN 0.447 nan 8.280 nan 0.000 0.477 200 V N 4.525 124.447 119.914 0.013 0.000 2.540 200 V HA 0.506 4.625 4.120 -0.001 0.000 0.302 200 V C -0.011 175.984 176.094 -0.164 0.000 1.035 200 V CA -0.822 61.426 62.300 -0.087 0.000 0.873 200 V CB 1.530 33.272 31.823 -0.136 0.000 0.992 200 V HN 0.746 nan 8.190 nan 0.000 0.428 201 R N 2.014 122.400 120.500 -0.191 0.000 2.750 201 R HA 0.607 4.946 4.340 -0.001 0.000 0.281 201 R C -1.290 174.858 176.300 -0.254 0.000 0.972 201 R CA -0.915 55.065 56.100 -0.199 0.000 0.912 201 R CB 2.455 32.716 30.300 -0.065 0.000 1.187 201 R HN 0.803 nan 8.270 nan 0.000 0.464 202 H N 2.202 121.282 119.070 0.017 0.000 2.595 202 H HA 0.303 4.858 4.556 -0.001 0.000 0.313 202 H C -0.439 174.895 175.328 0.011 0.000 1.023 202 H CA -0.605 55.451 56.048 0.013 0.000 1.218 202 H CB 1.136 30.904 29.762 0.011 0.000 1.403 202 H HN 0.111 nan 8.280 nan 0.000 0.477 203 L N 5.234 126.532 121.223 0.124 0.000 2.326 203 L HA 0.338 4.677 4.340 -0.001 0.000 0.278 203 L C -1.686 175.221 176.870 0.061 0.000 1.092 203 L CA -2.134 52.748 54.840 0.070 0.000 0.810 203 L CB 0.378 42.466 42.059 0.048 0.000 1.153 203 L HN 0.464 nan 8.230 nan 0.000 0.439 204 P HA 0.192 nan 4.420 nan 0.000 0.271 204 P C -0.251 177.064 177.300 0.026 0.000 1.216 204 P CA -0.216 62.902 63.100 0.030 0.000 0.776 204 P CB 1.858 33.570 31.700 0.020 0.000 0.881 205 A N 1.880 124.714 122.820 0.022 0.000 1.865 205 A HA 0.227 4.546 4.320 -0.001 0.000 0.204 205 A C 0.358 177.955 177.584 0.022 0.000 1.791 205 A CA 0.302 52.354 52.037 0.025 0.000 1.067 205 A CB 0.144 19.161 19.000 0.027 0.000 1.069 205 A HN 0.598 nan 8.150 nan 0.000 0.556 206 E N 0.034 120.243 120.200 0.016 0.000 2.343 206 E HA 0.522 4.872 4.350 -0.001 0.000 0.278 206 E C -1.589 175.013 176.600 0.004 0.000 0.910 206 E CA -0.377 56.030 56.400 0.013 0.000 0.757 206 E CB 1.783 31.491 29.700 0.015 0.000 1.218 206 E HN 0.454 nan 8.360 nan 0.000 0.435 207 E N 2.418 122.619 120.200 0.002 0.000 2.393 207 E HA 0.485 4.834 4.350 -0.001 0.000 0.265 207 E C -0.777 175.820 176.600 -0.005 0.000 0.941 207 E CA -1.023 55.375 56.400 -0.003 0.000 0.801 207 E CB 1.711 31.409 29.700 -0.003 0.000 1.313 207 E HN 0.323 nan 8.360 nan 0.000 0.435 208 I N 1.894 122.459 120.570 -0.010 0.000 2.389 208 I HA 0.165 4.335 4.170 -0.001 0.000 0.288 208 I C -0.318 175.792 176.117 -0.012 0.000 0.999 208 I CA -0.393 60.898 61.300 -0.015 0.000 1.129 208 I CB 1.482 39.468 38.000 -0.024 0.000 1.288 208 I HN 0.491 nan 8.210 nan 0.000 0.444 209 Q N 6.015 125.811 119.800 -0.007 0.000 2.314 209 Q HA 0.204 4.544 4.340 -0.001 0.000 0.257 209 Q C -0.566 175.433 176.000 -0.001 0.000 0.975 209 Q CA -0.107 55.695 55.803 -0.002 0.000 0.933 209 Q CB 1.182 29.924 28.738 0.007 0.000 1.195 209 Q HN 0.581 nan 8.270 nan 0.000 0.426 210 E N 5.003 125.200 120.200 -0.005 0.000 2.176 210 E HA 0.409 4.759 4.350 -0.001 0.000 0.267 210 E C -1.469 175.130 176.600 -0.002 0.000 0.893 210 E CA -0.576 55.821 56.400 -0.005 0.000 0.761 210 E CB 1.317 31.010 29.700 -0.011 0.000 1.133 210 E HN 0.660 nan 8.360 nan 0.000 0.409 211 I N 2.770 123.347 120.570 0.012 0.000 2.646 211 I HA 0.435 4.605 4.170 -0.001 0.000 0.299 211 I C -0.652 175.459 176.117 -0.009 0.000 1.036 211 I CA -0.180 61.119 61.300 -0.001 0.000 1.074 211 I CB 2.313 40.321 38.000 0.014 0.000 1.258 211 I HN 0.522 nan 8.210 nan 0.000 0.430 228 H N 1.593 120.658 119.070 -0.009 0.000 3.087 228 H HA 0.564 5.119 4.556 -0.001 0.000 0.348 228 H C -0.878 174.445 175.328 -0.008 0.000 1.092 228 H CA -0.557 55.487 56.048 -0.008 0.000 1.285 228 H CB 1.098 30.854 29.762 -0.009 0.000 1.875 228 H HN 0.417 nan 8.280 nan 0.000 0.512 229 R N 3.112 123.360 120.500 -0.419 0.000 2.407 229 R HA 0.556 4.896 4.340 -0.001 0.000 0.303 229 R C -0.381 175.757 176.300 -0.271 0.000 0.981 229 R CA -0.995 54.956 56.100 -0.248 0.000 0.905 229 R CB 1.753 31.935 30.300 -0.197 0.000 1.099 229 R HN 0.676 nan 8.270 nan 0.000 0.459 230 R N 0.963 121.431 120.500 -0.052 0.000 2.795 230 R HA 0.416 4.755 4.340 -0.001 0.000 0.275 230 R C -0.796 175.504 176.300 0.001 0.000 0.981 230 R CA -1.104 55.000 56.100 0.007 0.000 0.917 230 R CB 1.649 32.012 30.300 0.106 0.000 1.202 230 R HN 0.451 nan 8.270 nan 0.000 0.469 231 R N 1.800 122.305 120.500 0.007 0.000 2.522 231 R HA 0.094 4.433 4.340 -0.001 0.000 0.284 231 R C -1.038 175.272 176.300 0.015 0.000 1.032 231 R CA -0.196 55.910 56.100 0.009 0.000 1.049 231 R CB 0.458 30.767 30.300 0.016 0.000 0.956 231 R HN 0.563 nan 8.270 nan 0.000 0.422 232 L N 6.633 127.862 121.223 0.010 0.000 2.427 232 L HA 0.354 4.693 4.340 -0.001 0.000 0.264 232 L C -1.434 175.443 176.870 0.012 0.000 0.989 232 L CA -0.331 54.515 54.840 0.010 0.000 0.865 232 L CB 1.408 43.468 42.059 0.002 0.000 1.209 232 L HN 0.604 nan 8.230 nan 0.000 0.430 233 L N 4.102 125.337 121.223 0.020 0.000 2.371 233 L HA 0.647 4.987 4.340 -0.001 0.000 0.272 233 L C 0.827 177.708 176.870 0.017 0.000 1.124 233 L CA -0.394 54.461 54.840 0.025 0.000 0.816 233 L CB 1.304 43.388 42.059 0.042 0.000 1.129 233 L HN 0.757 nan 8.230 nan 0.000 0.448 234 A N 4.512 127.342 122.820 0.017 0.000 2.450 234 A HA 0.320 4.639 4.320 -0.001 0.000 0.255 234 A C -1.633 175.958 177.584 0.011 0.000 1.096 234 A CA -1.119 50.924 52.037 0.010 0.000 0.778 234 A CB 0.099 19.106 19.000 0.012 0.000 1.031 234 A HN 0.609 nan 8.150 nan 0.000 0.494 235 P HA -0.192 nan 4.420 nan 0.000 0.216 235 P C 0.595 177.894 177.300 -0.001 0.000 1.154 235 P CA 1.572 64.671 63.100 -0.002 0.000 0.865 235 P CB 0.172 31.864 31.700 -0.012 0.000 0.789 236 D N -1.182 119.219 120.400 0.001 0.000 2.149 236 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 236 D C 2.024 178.330 176.300 0.011 0.000 0.990 236 D CA 1.130 55.132 54.000 0.003 0.000 0.839 236 D CB -0.568 40.235 40.800 0.006 0.000 0.948 236 D HN 0.172 nan 8.370 nan 0.000 0.460 237 Q N 0.687 120.499 119.800 0.020 0.000 2.050 237 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 237 Q C 2.039 178.065 176.000 0.043 0.000 0.980 237 Q CA 1.226 57.050 55.803 0.034 0.000 0.840 237 Q CB -0.439 28.323 28.738 0.040 0.000 0.898 237 Q HN 0.123 nan 8.270 nan 0.000 0.424 238 V N -0.261 119.680 119.914 0.045 0.000 2.343 238 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 238 V C 2.336 178.417 176.094 -0.021 0.000 1.051 238 V CA 1.594 63.927 62.300 0.056 0.000 1.036 238 V CB -0.644 31.217 31.823 0.063 0.000 0.654 238 V HN 0.265 nan 8.190 nan 0.000 0.451 239 V N -0.094 119.801 119.914 -0.031 0.000 2.332 239 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 239 V C 2.606 178.677 176.094 -0.039 0.000 1.055 239 V CA 2.162 64.430 62.300 -0.052 0.000 1.038 239 V CB -0.797 31.006 31.823 -0.034 0.000 0.651 239 V HN 0.483 nan 8.190 nan 0.000 0.450 240 R N -0.224 120.271 120.500 -0.009 0.000 2.091 240 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 240 R C 2.299 178.602 176.300 0.005 0.000 1.136 240 R CA 1.771 57.875 56.100 0.006 0.000 0.959 240 R CB -0.314 29.999 30.300 0.022 0.000 0.856 240 R HN 0.642 nan 8.270 nan 0.000 0.437 241 E N 0.606 120.809 120.200 0.005 0.000 2.072 241 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 241 E C 2.088 178.582 176.600 -0.176 0.000 0.985 241 E CA 0.907 57.317 56.400 0.017 0.000 0.801 241 E CB -0.080 29.723 29.700 0.172 0.000 0.750 241 E HN 0.277 nan 8.360 nan 0.000 0.452 242 L N 0.535 121.570 121.223 -0.313 0.000 2.046 242 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 242 L C 2.466 179.337 176.870 0.001 0.000 1.077 242 L CA 0.775 55.417 54.840 -0.331 0.000 0.747 242 L CB -0.385 41.488 42.059 -0.311 0.000 0.896 242 L HN 0.045 nan 8.230 nan 0.000 0.432 243 V N -0.207 119.710 119.914 0.006 0.000 2.295 243 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 243 V C 2.618 178.742 176.094 0.050 0.000 1.049 243 V CA 2.006 64.335 62.300 0.048 0.000 1.024 243 V CB -0.672 31.168 31.823 0.028 0.000 0.648 243 V HN 0.443 nan 8.190 nan 0.000 0.447 244 R N 0.933 121.457 120.500 0.040 0.000 2.127 244 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 244 R C 2.228 178.574 176.300 0.076 0.000 1.134 244 R CA 1.745 57.878 56.100 0.055 0.000 0.975 244 R CB -0.279 30.059 30.300 0.065 0.000 0.865 244 R HN 0.663 nan 8.270 nan 0.000 0.447 245 S N -2.034 113.727 115.700 0.102 0.000 2.593 245 S HA 0.201 4.670 4.470 -0.001 0.000 0.217 245 S C 1.183 175.825 174.600 0.071 0.000 0.966 245 S CA 0.307 58.598 58.200 0.151 0.000 0.914 245 S CB 0.879 64.254 63.200 0.291 0.000 0.776 245 S HN 0.583 nan 8.310 nan 0.000 0.523 246 G N -0.007 108.814 108.800 0.036 0.000 2.231 246 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.206 246 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.206 246 G C -0.085 174.751 174.900 -0.106 0.000 0.996 246 G CA -0.372 44.687 45.100 -0.069 0.000 0.645 246 G HN 0.443 nan 8.290 nan 0.000 0.498 247 F N 1.659 121.615 119.950 0.009 0.000 2.450 247 F HA 0.520 5.047 4.527 -0.001 0.000 0.339 247 F C 0.719 176.525 175.800 0.009 0.000 1.146 247 F CA 0.192 58.207 58.000 0.024 0.000 1.267 247 F CB 0.740 39.764 39.000 0.041 0.000 1.178 247 F HN 0.002 nan 8.300 nan 0.000 0.585 248 D N 1.490 122.029 120.400 0.233 0.000 2.329 248 D HA 0.275 4.915 4.640 -0.001 0.000 0.232 248 D C -1.097 175.280 176.300 0.129 0.000 1.088 248 D CA -0.258 53.822 54.000 0.134 0.000 0.835 248 D CB 1.204 42.057 40.800 0.089 0.000 1.078 248 D HN 0.135 nan 8.370 nan 0.000 0.495 249 V N 6.681 126.639 119.914 0.073 0.000 2.353 249 V HA 0.130 4.249 4.120 -0.001 0.000 0.264 249 V C 1.561 177.668 176.094 0.022 0.000 1.049 249 V CA -0.266 62.051 62.300 0.028 0.000 0.896 249 V CB 0.596 32.413 31.823 -0.009 0.000 1.025 249 V HN 0.579 nan 8.190 nan 0.000 0.475 250 I N 2.318 122.901 120.570 0.022 0.000 3.645 250 I HA 0.662 4.831 4.170 -0.001 0.000 0.300 250 I C 0.791 176.912 176.117 0.005 0.000 1.260 250 I CA 0.388 61.699 61.300 0.019 0.000 1.365 250 I CB 0.350 38.366 38.000 0.028 0.000 1.077 250 I HN 0.498 nan 8.210 nan 0.000 0.439 251 A N 1.039 123.855 122.820 -0.006 0.000 2.517 251 A HA 0.726 5.045 4.320 -0.001 0.000 0.297 251 A C -1.294 176.274 177.584 -0.026 0.000 1.050 251 A CA -0.494 51.534 52.037 -0.014 0.000 0.694 251 A CB 1.303 20.294 19.000 -0.015 0.000 1.277 251 A HN 0.328 nan 8.150 nan 0.000 0.400 252 Q N 1.068 120.856 119.800 -0.019 0.000 2.303 252 Q HA 0.550 4.889 4.340 -0.001 0.000 0.267 252 Q C -1.295 174.705 176.000 -0.001 0.000 1.011 252 Q CA -0.453 55.340 55.803 -0.016 0.000 0.740 252 Q CB 2.366 31.096 28.738 -0.013 0.000 1.250 252 Q HN 0.613 nan 8.270 nan 0.000 0.458 253 T N 3.695 118.255 114.554 0.010 0.000 2.864 253 T HA 0.386 4.735 4.350 -0.001 0.000 0.310 253 T C -2.479 172.299 174.700 0.131 0.000 1.040 253 T CA -1.580 60.542 62.100 0.037 0.000 0.977 253 T CB 0.872 69.737 68.868 -0.006 0.000 0.976 253 T HN 0.293 nan 8.240 nan 0.000 0.459 254 P HA 0.397 nan 4.420 nan 0.000 0.271 254 P C -0.835 176.595 177.300 0.216 0.000 1.216 254 P CA -0.311 62.856 63.100 0.111 0.000 0.776 254 P CB 0.338 32.053 31.700 0.025 0.000 0.881 255 F N -1.022 118.898 119.950 -0.051 0.000 2.711 255 F HA 0.754 5.281 4.527 -0.001 0.000 0.313 255 F C -1.536 174.241 175.800 -0.039 0.000 1.141 255 F CA -1.733 56.239 58.000 -0.046 0.000 0.941 255 F CB 0.816 39.781 39.000 -0.059 0.000 1.349 255 F HN 0.335 nan 8.300 nan 0.000 0.464 256 A N 1.293 124.111 122.820 -0.003 0.000 2.269 256 A HA 0.481 4.800 4.320 -0.001 0.000 0.302 256 A C 0.992 178.539 177.584 -0.060 0.000 1.266 256 A CA 0.018 51.993 52.037 -0.103 0.000 0.894 256 A CB 0.178 19.170 19.000 -0.013 0.000 1.147 256 A HN 1.196 nan 8.150 nan 0.000 0.537 257 S N 2.558 118.116 115.700 -0.237 0.000 2.400 257 S HA -0.123 4.347 4.470 -0.001 0.000 0.232 257 S C 1.554 176.177 174.600 0.039 0.000 1.025 257 S CA 1.547 59.695 58.200 -0.087 0.000 0.993 257 S CB -0.346 62.765 63.200 -0.148 0.000 0.808 257 S HN 1.100 nan 8.310 nan 0.000 0.478 258 G N -0.148 108.653 108.800 0.002 0.000 3.042 258 G HA2 0.446 4.405 3.960 -0.001 0.000 0.212 258 G HA3 0.446 4.405 3.960 -0.001 0.000 0.212 258 G C 1.024 175.940 174.900 0.028 0.000 1.166 258 G CA 0.043 45.149 45.100 0.011 0.000 0.767 258 G HN 1.382 nan 8.290 nan 0.000 0.546 259 G N -1.772 107.060 108.800 0.054 0.000 2.175 259 G HA2 0.256 4.215 3.960 -0.001 0.000 0.244 259 G HA3 0.256 4.215 3.960 -0.001 0.000 0.244 259 G C 0.218 175.141 174.900 0.038 0.000 0.982 259 G CA 0.418 45.554 45.100 0.061 0.000 0.641 259 G HN 1.637 nan 8.290 nan 0.000 0.527 260 A N -1.353 121.480 122.820 0.022 0.000 2.604 260 A HA 1.093 5.413 4.320 -0.001 0.000 0.295 260 A C 1.045 178.628 177.584 -0.001 0.000 1.067 260 A CA 1.226 53.270 52.037 0.011 0.000 0.683 260 A CB 0.923 19.926 19.000 0.006 0.000 1.281 260 A HN 2.352 nan 8.150 nan 0.000 0.407 261 G N 0.593 109.391 108.800 -0.003 0.000 2.568 261 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.222 261 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.222 261 G C -0.134 174.756 174.900 -0.017 0.000 1.321 261 G CA -0.125 44.969 45.100 -0.011 0.000 0.893 261 G HN 1.000 nan 8.290 nan 0.000 0.569 262 R N 0.827 121.312 120.500 -0.026 0.000 2.585 262 R HA 0.182 4.521 4.340 -0.001 0.000 0.275 262 R C 0.556 176.824 176.300 -0.054 0.000 1.018 262 R CA 0.316 56.395 56.100 -0.034 0.000 1.072 262 R CB 0.231 30.509 30.300 -0.036 0.000 0.953 262 R HN 0.456 nan 8.270 nan 0.000 0.419 263 K N 2.933 123.299 120.400 -0.056 0.000 2.368 263 K HA 0.021 4.340 4.320 -0.001 0.000 0.282 263 K C -0.144 176.377 176.600 -0.130 0.000 1.035 263 K CA -0.017 56.213 56.287 -0.094 0.000 0.973 263 K CB 0.557 33.024 32.500 -0.056 0.000 0.957 263 K HN 0.599 nan 8.250 nan 0.000 0.474 267 L N 4.928 126.282 121.223 0.217 0.000 2.255 267 L HA 0.687 5.026 4.340 -0.001 0.000 0.289 267 L C -0.361 176.449 176.870 -0.100 0.000 1.046 267 L CA 0.059 54.854 54.840 -0.076 0.000 0.816 267 L CB 1.437 43.263 42.059 -0.389 0.000 1.197 267 L HN 0.536 nan 8.230 nan 0.000 0.427 268 V N 4.770 124.610 119.914 -0.123 0.000 2.394 268 V HA 0.363 4.482 4.120 -0.001 0.000 0.282 268 V C -0.163 175.843 176.094 -0.147 0.000 1.031 268 V CA -0.704 61.522 62.300 -0.124 0.000 0.881 268 V CB 1.538 33.275 31.823 -0.144 0.000 0.982 268 V HN 0.672 nan 8.190 nan 0.000 0.451 269 E N 3.509 123.651 120.200 -0.098 0.000 2.133 269 E HA 0.716 5.066 4.350 -0.001 0.000 0.274 269 E C -0.479 176.094 176.600 -0.045 0.000 0.930 269 E CA -0.451 55.913 56.400 -0.061 0.000 0.770 269 E CB 2.005 31.694 29.700 -0.019 0.000 1.104 269 E HN 0.781 nan 8.360 nan 0.000 0.403 270 A N 2.735 125.534 122.820 -0.035 0.000 2.371 270 A HA 0.694 5.013 4.320 -0.001 0.000 0.311 270 A C -0.315 177.409 177.584 0.233 0.000 1.068 270 A CA -0.666 51.401 52.037 0.050 0.000 0.744 270 A CB 1.040 19.958 19.000 -0.136 0.000 1.239 270 A HN 0.431 nan 8.150 nan 0.000 0.435 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 273 P CB 0.000 31.690 31.700 -0.016 0.000 0.726