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 2hwu_1_D DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEXXXXXX MKQTESHAVK IVVEAARRLL 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 3004 S HA 0.000 nan 4.470 nan 0.000 0.327 3004 S C 0.000 174.605 174.600 0.009 0.000 1.055 3004 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3004 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3005 D N 1.278 121.689 120.400 0.018 0.000 2.183 3005 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 3005 D C 1.053 177.383 176.300 0.049 0.000 0.962 3005 D CA 1.717 55.735 54.000 0.030 0.000 0.849 3005 D CB 0.269 41.086 40.800 0.027 0.000 0.978 3005 D HN 0.574 nan 8.370 nan 0.000 0.488 3006 V N -1.494 118.451 119.914 0.051 0.000 2.667 3006 V HA 0.326 4.446 4.120 -0.000 0.000 0.308 3006 V C 0.948 177.096 176.094 0.090 0.000 1.048 3006 V CA -0.940 61.412 62.300 0.087 0.000 0.928 3006 V CB 1.664 33.535 31.823 0.080 0.000 1.004 3006 V HN -0.110 nan 8.190 nan 0.000 0.444 3007 F N 1.769 121.705 119.950 -0.023 0.000 2.234 3007 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 3007 F C 1.827 177.478 175.800 -0.247 0.000 1.087 3007 F CA 2.384 60.299 58.000 -0.143 0.000 1.340 3007 F CB -0.057 38.834 39.000 -0.182 0.000 1.031 3007 F HN 0.841 nan 8.300 nan 0.000 0.500 3008 H N -1.348 117.720 119.070 -0.004 0.000 2.422 3008 H HA 0.223 4.779 4.556 -0.000 0.000 0.303 3008 H C 2.040 177.404 175.328 0.059 0.000 1.033 3008 H CA 1.118 57.169 56.048 0.005 0.000 1.335 3008 H CB -0.322 29.524 29.762 0.141 0.000 1.458 3008 H HN 0.086 nan 8.280 nan 0.000 0.556 3009 L N -0.109 121.205 121.223 0.150 0.000 2.376 3009 L HA 0.109 4.449 4.340 -0.000 0.000 0.219 3009 L C 1.225 178.237 176.870 0.236 0.000 1.133 3009 L CA 0.693 55.640 54.840 0.178 0.000 0.816 3009 L CB -0.442 41.654 42.059 0.062 0.000 0.933 3009 L HN 0.544 nan 8.230 nan 0.000 0.449 3010 G N 1.260 110.116 108.800 0.092 0.000 2.249 3010 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 3010 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 3010 G C -0.070 174.889 174.900 0.100 0.000 1.036 3010 G CA 0.113 45.252 45.100 0.066 0.000 0.824 3010 G HN 0.269 nan 8.290 nan 0.000 0.504 3011 L N 0.454 121.717 121.223 0.066 0.000 2.346 3011 L HA 0.723 5.063 4.340 -0.000 0.000 0.274 3011 L C 0.922 177.810 176.870 0.030 0.000 1.007 3011 L CA -0.546 54.322 54.840 0.047 0.000 0.818 3011 L CB 2.171 44.258 42.059 0.048 0.000 1.284 3011 L HN 0.339 nan 8.230 nan 0.000 0.424 3012 T N -2.308 112.258 114.554 0.020 0.000 2.934 3012 T HA 0.243 4.593 4.350 -0.000 0.000 0.283 3012 T C 0.823 175.530 174.700 0.012 0.000 1.005 3012 T CA -0.782 61.327 62.100 0.015 0.000 1.041 3012 T CB 1.909 70.782 68.868 0.009 0.000 1.042 3012 T HN 0.653 nan 8.240 nan 0.000 0.505 3013 K N 0.793 121.201 120.400 0.012 0.000 2.113 3013 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 3013 K C 2.003 178.605 176.600 0.003 0.000 1.047 3013 K CA 1.811 58.103 56.287 0.009 0.000 0.928 3013 K CB -0.290 32.216 32.500 0.009 0.000 0.716 3013 K HN 0.663 nan 8.250 nan 0.000 0.446 3014 N N 0.993 119.694 118.700 0.002 0.000 2.244 3014 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 3014 N C 0.944 176.451 175.510 -0.006 0.000 1.016 3014 N CA 1.469 54.517 53.050 -0.003 0.000 0.866 3014 N CB -0.017 38.468 38.487 -0.003 0.000 0.980 3014 N HN 0.208 nan 8.380 nan 0.000 0.430 3015 D N -0.310 120.087 120.400 -0.005 0.000 2.218 3015 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 3015 D C 1.565 177.860 176.300 -0.008 0.000 0.976 3015 D CA 0.666 54.660 54.000 -0.011 0.000 0.853 3015 D CB -0.052 40.742 40.800 -0.009 0.000 0.939 3015 D HN 0.275 nan 8.370 nan 0.000 0.481 3016 L N 0.676 121.897 121.223 -0.003 0.000 2.179 3016 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 3016 L C 0.548 177.413 176.870 -0.007 0.000 1.096 3016 L CA 0.477 55.315 54.840 -0.004 0.000 0.779 3016 L CB -0.809 41.246 42.059 -0.007 0.000 0.922 3016 L HN 0.160 nan 8.230 nan 0.000 0.443 3017 Q N -0.098 119.698 119.800 -0.007 0.000 2.423 3017 Q HA -0.269 4.071 4.340 -0.000 0.000 0.368 3017 Q C 0.807 176.802 176.000 -0.009 0.000 1.371 3017 Q CA 0.459 56.258 55.803 -0.007 0.000 1.106 3017 Q CB -2.365 26.369 28.738 -0.007 0.000 1.263 3017 Q HN 0.506 nan 8.270 nan 0.000 0.325 3018 G N -0.308 108.485 108.800 -0.011 0.000 2.225 3018 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 3018 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 3018 G C 0.445 175.332 174.900 -0.022 0.000 0.988 3018 G CA 0.075 45.166 45.100 -0.014 0.000 0.625 3018 G HN 1.792 nan 8.290 nan 0.000 0.527 3019 A N 0.130 122.935 122.820 -0.025 0.000 2.567 3019 A HA 0.509 4.829 4.320 -0.000 0.000 0.240 3019 A C 1.299 178.847 177.584 -0.061 0.000 1.053 3019 A CA 1.393 53.407 52.037 -0.038 0.000 0.755 3019 A CB 0.243 19.223 19.000 -0.034 0.000 0.978 3019 A HN 0.434 nan 8.150 nan 0.000 0.507 3020 Q N 1.215 120.970 119.800 -0.076 0.000 2.353 3020 Q HA 0.245 4.585 4.340 -0.000 0.000 0.240 3020 Q C -0.049 175.849 176.000 -0.171 0.000 0.868 3020 Q CA 0.259 56.001 55.803 -0.102 0.000 0.944 3020 Q CB 0.534 29.229 28.738 -0.071 0.000 1.104 3020 Q HN 0.744 nan 8.270 nan 0.000 0.531 3021 L N 0.590 121.720 121.223 -0.156 0.000 2.346 3021 L HA 0.735 5.075 4.340 -0.000 0.000 0.274 3021 L C -1.595 175.163 176.870 -0.187 0.000 1.007 3021 L CA -0.676 54.047 54.840 -0.196 0.000 0.818 3021 L CB 1.835 43.825 42.059 -0.117 0.000 1.284 3021 L HN -0.081 nan 8.230 nan 0.000 0.424 3022 A N 5.802 128.474 122.820 -0.246 0.000 2.353 3022 A HA 0.606 4.926 4.320 -0.000 0.000 0.299 3022 A C -0.865 176.702 177.584 -0.029 0.000 1.089 3022 A CA -0.508 51.454 52.037 -0.126 0.000 0.736 3022 A CB 0.843 19.763 19.000 -0.135 0.000 1.195 3022 A HN 0.662 nan 8.150 nan 0.000 0.447 3023 I N 2.981 123.556 120.570 0.009 0.000 2.396 3023 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 3023 I C -0.034 176.124 176.117 0.069 0.000 1.056 3023 I CA -0.312 61.009 61.300 0.035 0.000 1.365 3023 I CB 1.357 39.367 38.000 0.016 0.000 1.407 3023 I HN 0.464 nan 8.210 nan 0.000 0.509 3024 V N 6.029 125.999 119.914 0.092 0.000 2.276 3024 V HA 0.463 4.583 4.120 -0.000 0.000 0.268 3024 V C -2.420 173.719 176.094 0.076 0.000 1.032 3024 V CA -1.873 60.492 62.300 0.109 0.000 0.810 3024 V CB 0.333 32.253 31.823 0.161 0.000 1.060 3024 V HN 0.470 nan 8.190 nan 0.000 0.446 3025 P HA 0.334 nan 4.420 nan 0.000 0.279 3025 P C 0.883 178.213 177.300 0.051 0.000 1.282 3025 P CA 0.337 63.462 63.100 0.042 0.000 0.788 3025 P CB 1.603 33.318 31.700 0.024 0.000 1.139 3026 G N -1.151 107.669 108.800 0.034 0.000 2.486 3026 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.210 3026 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.210 3026 G C 0.277 175.189 174.900 0.019 0.000 1.168 3026 G CA 0.346 45.464 45.100 0.030 0.000 0.820 3026 G HN 0.463 nan 8.290 nan 0.000 0.544 3027 D N 0.730 121.134 120.400 0.007 0.000 2.317 3027 D HA 0.254 4.894 4.640 -0.000 0.000 0.252 3027 D C -1.433 174.869 176.300 0.004 0.000 1.174 3027 D CA -1.929 52.067 54.000 -0.006 0.000 0.866 3027 D CB 2.122 42.912 40.800 -0.017 0.000 1.127 3027 D HN -0.064 nan 8.370 nan 0.000 0.467 3028 P HA -0.115 nan 4.420 nan 0.000 0.218 3028 P C 0.771 178.079 177.300 0.013 0.000 1.146 3028 P CA 1.038 64.154 63.100 0.025 0.000 0.813 3028 P CB 0.409 32.117 31.700 0.014 0.000 0.778 3029 E N -1.165 119.030 120.200 -0.009 0.000 2.274 3029 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 3029 E C 2.058 178.627 176.600 -0.053 0.000 0.996 3029 E CA 0.291 56.676 56.400 -0.025 0.000 0.840 3029 E CB -0.185 29.500 29.700 -0.024 0.000 0.772 3029 E HN 0.075 nan 8.360 nan 0.000 0.491 3030 R N 0.336 120.808 120.500 -0.046 0.000 2.299 3030 R HA -0.014 4.326 4.340 -0.000 0.000 0.197 3030 R C 1.632 177.875 176.300 -0.094 0.000 0.971 3030 R CA 0.179 56.242 56.100 -0.061 0.000 1.030 3030 R CB 0.272 30.551 30.300 -0.034 0.000 0.932 3030 R HN 0.069 nan 8.270 nan 0.000 0.477 3031 V N 0.850 120.704 119.914 -0.100 0.000 2.244 3031 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 3031 V C 2.448 178.314 176.094 -0.380 0.000 1.042 3031 V CA 1.889 64.106 62.300 -0.139 0.000 1.006 3031 V CB -0.481 31.330 31.823 -0.020 0.000 0.641 3031 V HN 0.379 nan 8.190 nan 0.000 0.446 3032 E N 1.141 120.980 120.200 -0.602 0.000 2.085 3032 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 3032 E C 2.313 178.531 176.600 -0.637 0.000 0.994 3032 E CA 1.978 57.722 56.400 -1.093 0.000 0.801 3032 E CB -0.185 28.969 29.700 -0.910 0.000 0.743 3032 E HN 0.662 nan 8.360 nan 0.000 0.453 3033 K N 0.533 120.719 120.400 -0.357 0.000 2.103 3033 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 3033 K C 2.241 178.730 176.600 -0.185 0.000 1.048 3033 K CA 1.629 57.783 56.287 -0.222 0.000 0.930 3033 K CB -0.241 32.174 32.500 -0.142 0.000 0.716 3033 K HN 0.182 nan 8.250 nan 0.000 0.444 3034 I N 1.230 121.691 120.570 -0.182 0.000 2.277 3034 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 3034 I C 2.609 178.649 176.117 -0.129 0.000 1.094 3034 I CA 0.950 62.176 61.300 -0.123 0.000 1.393 3034 I CB -0.351 37.598 38.000 -0.084 0.000 1.078 3034 I HN 0.253 nan 8.210 nan 0.000 0.417 3035 A N 0.789 123.494 122.820 -0.192 0.000 2.024 3035 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 3035 A C 2.256 179.773 177.584 -0.111 0.000 1.164 3035 A CA 1.804 53.764 52.037 -0.129 0.000 0.643 3035 A CB -0.703 18.204 19.000 -0.155 0.000 0.806 3035 A HN 0.440 nan 8.150 nan 0.000 0.451 3036 A N -0.955 121.750 122.820 -0.191 0.000 2.276 3036 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 3036 A C 1.456 178.997 177.584 -0.071 0.000 1.230 3036 A CA 0.165 52.129 52.037 -0.122 0.000 0.844 3036 A CB -0.378 18.521 19.000 -0.168 0.000 0.860 3036 A HN 0.442 nan 8.150 nan 0.000 0.486 3037 L N -1.253 119.931 121.223 -0.064 0.000 2.607 3037 L HA 0.291 4.631 4.340 -0.000 0.000 0.228 3037 L C 0.521 177.375 176.870 -0.026 0.000 1.123 3037 L CA 0.172 54.987 54.840 -0.043 0.000 0.890 3037 L CB -0.217 41.815 42.059 -0.046 0.000 1.103 3037 L HN 0.430 nan 8.230 nan 0.000 0.468 3038 M N -1.434 118.156 119.600 -0.016 0.000 2.796 3038 M HA 0.339 4.819 4.480 -0.000 0.000 0.303 3038 M C -0.761 175.547 176.300 0.013 0.000 1.240 3038 M CA -0.897 54.403 55.300 -0.001 0.000 0.831 3038 M CB 1.642 34.245 32.600 0.005 0.000 1.750 3038 M HN -0.176 nan 8.290 nan 0.000 0.484 3039 D N 1.353 121.764 120.400 0.017 0.000 2.357 3039 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 3039 D C -0.327 175.998 176.300 0.042 0.000 1.153 3039 D CA 0.118 54.132 54.000 0.024 0.000 0.918 3039 D CB 0.424 41.233 40.800 0.016 0.000 1.181 3039 D HN 0.413 nan 8.370 nan 0.000 0.435 3040 K N -0.089 120.338 120.400 0.045 0.000 3.777 3040 K HA -0.148 4.171 4.320 -0.000 0.000 0.276 3040 K C -2.260 174.399 176.600 0.099 0.000 0.877 3040 K CA 0.157 56.480 56.287 0.059 0.000 0.724 3040 K CB -1.344 31.179 32.500 0.038 0.000 1.589 3040 K HN 0.363 nan 8.250 nan 0.000 0.444 3041 P HA 0.140 nan 4.420 nan 0.000 0.276 3041 P C -0.315 177.206 177.300 0.367 0.000 1.264 3041 P CA -0.117 63.160 63.100 0.296 0.000 0.769 3041 P CB 1.057 32.921 31.700 0.273 0.000 0.840 3042 V N 4.609 124.657 119.914 0.223 0.000 2.531 3042 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 3042 V C 0.577 176.330 176.094 -0.568 0.000 1.034 3042 V CA -0.962 61.256 62.300 -0.136 0.000 0.865 3042 V CB 1.949 33.714 31.823 -0.097 0.000 0.995 3042 V HN 0.431 nan 8.190 nan 0.000 0.424 3043 K N 3.144 122.719 120.400 -1.376 0.000 2.401 3043 K HA 0.365 4.685 4.320 -0.000 0.000 0.278 3043 K C 0.216 176.410 176.600 -0.677 0.000 1.018 3043 K CA -0.017 55.289 56.287 -1.634 0.000 0.981 3043 K CB 0.701 32.270 32.500 -1.551 0.000 0.933 3043 K HN 0.623 nan 8.250 nan 0.000 0.477 3044 L N 2.454 123.396 121.223 -0.468 0.000 2.379 3044 L HA 0.387 4.727 4.340 -0.000 0.000 0.190 3044 L C 0.539 177.307 176.870 -0.169 0.000 1.111 3044 L CA 0.127 54.833 54.840 -0.224 0.000 0.820 3044 L CB 0.089 42.082 42.059 -0.110 0.000 1.046 3044 L HN 0.720 nan 8.230 nan 0.000 0.485 3045 A N -1.147 121.590 122.820 -0.139 0.000 2.583 3045 A HA 0.725 5.045 4.320 -0.000 0.000 0.289 3045 A C -1.137 176.356 177.584 -0.151 0.000 1.151 3045 A CA -0.304 51.655 52.037 -0.130 0.000 0.695 3045 A CB 1.866 20.868 19.000 0.004 0.000 1.290 3045 A HN -0.073 nan 8.150 nan 0.000 0.419 3046 S N 0.117 115.622 115.700 -0.325 0.000 2.614 3046 S HA 0.576 5.046 4.470 -0.000 0.000 0.259 3046 S C -1.874 172.447 174.600 -0.465 0.000 1.118 3046 S CA -0.520 57.543 58.200 -0.229 0.000 1.065 3046 S CB 0.225 63.352 63.200 -0.123 0.000 1.121 3046 S HN 0.736 nan 8.310 nan 0.000 0.458 3047 H N 3.152 122.273 119.070 0.086 0.000 2.806 3047 H HA 0.568 5.124 4.556 -0.000 0.000 0.367 3047 H C 0.682 176.039 175.328 0.048 0.000 1.136 3047 H CA -0.433 55.655 56.048 0.067 0.000 1.178 3047 H CB 1.650 31.461 29.762 0.082 0.000 1.718 3047 H HN 0.768 nan 8.280 nan 0.000 0.540 3048 R N 0.457 121.015 120.500 0.096 0.000 3.772 3048 R HA -0.246 4.094 4.340 -0.000 0.000 0.480 3048 R C 1.145 177.330 176.300 -0.192 0.000 0.241 3048 R CA 2.078 58.139 56.100 -0.065 0.000 1.508 3048 R CB -0.774 29.468 30.300 -0.095 0.000 0.956 3048 R HN 0.793 nan 8.270 nan 0.000 0.583 3049 E N 1.903 121.813 120.200 -0.484 0.000 2.465 3049 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 3049 E C -0.155 176.226 176.600 -0.364 0.000 1.053 3049 E CA 0.442 56.586 56.400 -0.428 0.000 0.869 3049 E CB 0.180 29.631 29.700 -0.417 0.000 0.977 3049 E HN 0.375 nan 8.360 nan 0.000 0.483 3050 F N 1.837 121.832 119.950 0.075 0.000 2.313 3050 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 3050 F C 0.146 175.997 175.800 0.084 0.000 1.109 3050 F CA -0.746 57.305 58.000 0.085 0.000 1.132 3050 F CB 1.394 40.458 39.000 0.107 0.000 1.291 3050 F HN -0.309 nan 8.300 nan 0.000 0.496 3051 T N 2.157 116.849 114.554 0.230 0.000 2.758 3051 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 3051 T C -0.287 174.560 174.700 0.245 0.000 0.981 3051 T CA -0.803 61.415 62.100 0.196 0.000 0.965 3051 T CB 1.027 69.998 68.868 0.171 0.000 0.927 3051 T HN 0.549 nan 8.240 nan 0.000 0.448 3052 S N 2.497 118.329 115.700 0.220 0.000 2.502 3052 S HA 0.736 5.206 4.470 -0.000 0.000 0.304 3052 S C -1.399 173.326 174.600 0.208 0.000 1.097 3052 S CA -1.007 57.322 58.200 0.215 0.000 1.045 3052 S CB 1.077 64.359 63.200 0.136 0.000 1.019 3052 S HN 0.650 nan 8.310 nan 0.000 0.481 3053 W N 1.391 122.704 121.300 0.022 0.000 2.799 3053 W HA 0.642 5.302 4.660 -0.000 0.000 0.349 3053 W C 0.230 176.752 176.519 0.006 0.000 1.100 3053 W CA -0.895 56.456 57.345 0.010 0.000 1.174 3053 W CB 1.782 31.246 29.460 0.007 0.000 1.427 3053 W HN 0.702 nan 8.180 nan 0.000 0.547 3054 R N 1.874 122.493 120.500 0.198 0.000 2.393 3054 R HA 0.794 5.134 4.340 -0.000 0.000 0.315 3054 R C -0.705 175.690 176.300 0.158 0.000 0.952 3054 R CA -0.317 55.858 56.100 0.126 0.000 0.842 3054 R CB 0.940 31.265 30.300 0.042 0.000 1.163 3054 R HN 0.594 nan 8.270 nan 0.000 0.450 3055 A N 3.477 126.370 122.820 0.121 0.000 2.387 3055 A HA 0.583 4.903 4.320 -0.000 0.000 0.298 3055 A C -1.126 176.488 177.584 0.050 0.000 1.165 3055 A CA -0.719 51.376 52.037 0.096 0.000 0.814 3055 A CB 1.527 20.577 19.000 0.083 0.000 1.357 3055 A HN 0.761 nan 8.150 nan 0.000 0.443 3056 E N -0.601 119.622 120.200 0.037 0.000 2.238 3056 E HA 0.534 4.884 4.350 -0.000 0.000 0.267 3056 E C -2.038 174.568 176.600 0.010 0.000 0.887 3056 E CA -0.697 55.715 56.400 0.019 0.000 0.769 3056 E CB 2.371 32.081 29.700 0.017 0.000 1.187 3056 E HN 0.332 nan 8.360 nan 0.000 0.416 3057 L N 3.468 124.692 121.223 0.002 0.000 2.406 3057 L HA 0.277 4.617 4.340 -0.000 0.000 0.270 3057 L C -1.057 175.809 176.870 -0.007 0.000 0.982 3057 L CA -0.097 54.740 54.840 -0.005 0.000 0.843 3057 L CB 0.954 43.007 42.059 -0.009 0.000 1.225 3057 L HN 0.524 nan 8.230 nan 0.000 0.412 3058 D N 4.417 124.813 120.400 -0.006 0.000 2.708 3058 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 3058 D C 1.103 177.399 176.300 -0.005 0.000 1.146 3058 D CA 1.425 55.421 54.000 -0.007 0.000 0.662 3058 D CB -0.876 39.919 40.800 -0.010 0.000 1.059 3058 D HN 1.200 nan 8.370 nan 0.000 0.428 3059 G N -0.370 108.429 108.800 -0.003 0.000 2.168 3059 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 3059 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 3059 G C 0.230 175.128 174.900 -0.003 0.000 0.977 3059 G CA 0.858 45.957 45.100 -0.002 0.000 0.659 3059 G HN 0.480 nan 8.290 nan 0.000 0.533 3060 K N 0.375 120.772 120.400 -0.005 0.000 2.376 3060 K HA 0.690 5.010 4.320 -0.000 0.000 0.257 3060 K C 0.478 177.073 176.600 -0.007 0.000 0.939 3060 K CA -0.159 56.123 56.287 -0.008 0.000 0.809 3060 K CB 1.884 34.377 32.500 -0.012 0.000 1.121 3060 K HN 0.496 nan 8.250 nan 0.000 0.425 3061 A N 2.394 125.210 122.820 -0.007 0.000 2.498 3061 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 3061 A C -0.273 177.305 177.584 -0.010 0.000 1.068 3061 A CA -0.007 52.029 52.037 -0.003 0.000 0.766 3061 A CB 0.343 19.341 19.000 -0.003 0.000 1.003 3061 A HN 0.442 nan 8.150 nan 0.000 0.497 3062 V N 3.580 123.495 119.914 0.001 0.000 2.925 3062 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 3062 V C -0.759 175.345 176.094 0.017 0.000 1.104 3062 V CA -0.669 61.628 62.300 -0.005 0.000 0.954 3062 V CB 2.023 33.842 31.823 -0.005 0.000 1.022 3062 V HN 0.753 nan 8.190 nan 0.000 0.427 3063 I N 3.936 124.509 120.570 0.006 0.000 2.377 3063 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 3063 I C -0.277 175.873 176.117 0.055 0.000 0.987 3063 I CA -0.621 60.702 61.300 0.039 0.000 1.185 3063 I CB 1.801 39.811 38.000 0.018 0.000 1.341 3063 I HN 0.225 nan 8.210 nan 0.000 0.455 3064 V N 5.584 125.561 119.914 0.104 0.000 2.357 3064 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 3064 V C -0.246 175.933 176.094 0.142 0.000 1.018 3064 V CA -0.454 61.906 62.300 0.099 0.000 0.841 3064 V CB 1.826 33.689 31.823 0.067 0.000 0.991 3064 V HN 0.897 nan 8.190 nan 0.000 0.437 3065 C N 5.375 124.751 119.300 0.127 0.000 2.481 3065 C HA 0.682 5.142 4.460 -0.000 0.000 0.324 3065 C C 0.594 175.678 174.990 0.158 0.000 1.170 3065 C CA -0.465 58.647 59.018 0.156 0.000 1.361 3065 C CB 1.021 28.848 27.740 0.145 0.000 1.977 3065 C HN 1.028 nan 8.230 nan 0.000 0.459 3066 S N 3.549 119.356 115.700 0.177 0.000 2.576 3066 S HA 0.306 4.776 4.470 -0.000 0.000 0.276 3066 S C 0.985 175.737 174.600 0.253 0.000 1.339 3066 S CA 0.453 58.753 58.200 0.167 0.000 1.039 3066 S CB 1.277 64.554 63.200 0.129 0.000 0.902 3066 S HN 1.014 nan 8.310 nan 0.000 0.516 3067 T N -0.553 114.118 114.554 0.195 0.000 3.040 3067 T HA 0.523 4.873 4.350 -0.000 0.000 0.252 3067 T C 1.241 176.072 174.700 0.218 0.000 1.064 3067 T CA 0.307 62.550 62.100 0.238 0.000 1.110 3067 T CB -0.955 67.987 68.868 0.122 0.000 0.921 3067 T HN 1.957 nan 8.240 nan 0.000 0.480 3068 G N 1.407 110.262 108.800 0.091 0.000 2.728 3068 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.294 3068 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.294 3068 G C -0.683 174.224 174.900 0.013 0.000 1.342 3068 G CA -0.567 44.535 45.100 0.003 0.000 0.866 3068 G HN 0.628 nan 8.290 nan 0.000 0.534 3069 I N 2.145 122.706 120.570 -0.014 0.000 2.416 3069 I HA 0.525 4.695 4.170 -0.000 0.000 0.288 3069 I C 1.120 177.241 176.117 0.006 0.000 1.051 3069 I CA 1.090 62.386 61.300 -0.007 0.000 1.375 3069 I CB 0.648 38.631 38.000 -0.028 0.000 1.407 3069 I HN 2.039 nan 8.210 nan 0.000 0.516 3070 G N 3.926 112.735 108.800 0.014 0.000 2.662 3070 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 3070 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 3070 G C 0.507 175.417 174.900 0.016 0.000 1.271 3070 G CA -0.461 44.647 45.100 0.014 0.000 0.816 3070 G HN 0.909 nan 8.290 nan 0.000 0.608 3071 G N 0.271 109.075 108.800 0.007 0.000 2.421 3071 G HA2 0.090 4.050 3.960 -0.000 0.000 0.216 3071 G HA3 0.090 4.050 3.960 -0.000 0.000 0.216 3071 G C 0.166 175.073 174.900 0.011 0.000 1.171 3071 G CA 2.047 47.149 45.100 0.002 0.000 0.775 3071 G HN 0.696 nan 8.290 nan 0.000 0.543 3072 P HA -0.168 nan 4.420 nan 0.000 0.216 3072 P C 2.445 179.778 177.300 0.055 0.000 1.157 3072 P CA 2.500 65.608 63.100 0.014 0.000 0.880 3072 P CB -0.231 31.474 31.700 0.009 0.000 0.791 3073 S N -2.459 113.295 115.700 0.089 0.000 2.428 3073 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 3073 S C 1.877 176.612 174.600 0.225 0.000 1.014 3073 S CA 1.577 59.907 58.200 0.217 0.000 0.957 3073 S CB -1.821 61.483 63.200 0.173 0.000 0.784 3073 S HN 0.092 nan 8.310 nan 0.000 0.499 3074 T N 3.084 117.699 114.554 0.101 0.000 2.746 3074 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 3074 T C 2.271 176.937 174.700 -0.057 0.000 1.039 3074 T CA 1.773 63.887 62.100 0.023 0.000 1.142 3074 T CB -0.735 68.123 68.868 -0.017 0.000 0.866 3074 T HN 0.782 nan 8.240 nan 0.000 0.444 3075 S N 0.995 116.680 115.700 -0.025 0.000 2.442 3075 S HA -0.002 4.468 4.470 -0.000 0.000 0.236 3075 S C 1.996 176.580 174.600 -0.026 0.000 1.007 3075 S CA 0.632 58.831 58.200 -0.002 0.000 0.965 3075 S CB -0.694 62.608 63.200 0.171 0.000 0.773 3075 S HN 0.516 nan 8.310 nan 0.000 0.504 3076 I N 1.679 122.197 120.570 -0.088 0.000 2.296 3076 I HA 0.040 4.210 4.170 -0.000 0.000 0.242 3076 I C 3.099 179.009 176.117 -0.344 0.000 1.087 3076 I CA 0.863 62.026 61.300 -0.227 0.000 1.393 3076 I CB -0.730 37.045 38.000 -0.374 0.000 1.093 3076 I HN 0.396 nan 8.210 nan 0.000 0.421 3077 A N 0.701 123.242 122.820 -0.464 0.000 1.883 3077 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 3077 A C 2.424 179.921 177.584 -0.145 0.000 1.186 3077 A CA 1.951 53.742 52.037 -0.410 0.000 0.624 3077 A CB -1.035 17.817 19.000 -0.248 0.000 0.822 3077 A HN 0.237 nan 8.150 nan 0.000 0.444 3078 V N 0.106 119.921 119.914 -0.165 0.000 2.261 3078 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 3078 V C 2.634 178.659 176.094 -0.115 0.000 1.047 3078 V CA 2.458 64.599 62.300 -0.266 0.000 1.015 3078 V CB -0.819 30.629 31.823 -0.625 0.000 0.642 3078 V HN 0.748 nan 8.190 nan 0.000 0.446 3079 E N 0.822 120.959 120.200 -0.104 0.000 2.097 3079 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 3079 E C 2.065 178.687 176.600 0.036 0.000 1.000 3079 E CA 2.060 58.454 56.400 -0.010 0.000 0.804 3079 E CB -0.276 29.443 29.700 0.032 0.000 0.740 3079 E HN 0.696 nan 8.360 nan 0.000 0.454 3080 E N -0.414 119.793 120.200 0.011 0.000 2.158 3080 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 3080 E C 2.231 178.866 176.600 0.058 0.000 0.982 3080 E CA 0.690 57.110 56.400 0.033 0.000 0.823 3080 E CB -0.058 29.647 29.700 0.007 0.000 0.766 3080 E HN 0.297 nan 8.360 nan 0.000 0.468 3081 L N 0.660 121.938 121.223 0.091 0.000 2.093 3081 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 3081 L C 2.554 179.512 176.870 0.148 0.000 1.085 3081 L CA 0.909 55.828 54.840 0.132 0.000 0.755 3081 L CB -0.377 41.820 42.059 0.230 0.000 0.904 3081 L HN 0.136 nan 8.230 nan 0.000 0.435 3082 A N -0.542 122.420 122.820 0.238 0.000 1.902 3082 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 3082 A C 2.218 179.864 177.584 0.102 0.000 1.181 3082 A CA 1.407 53.568 52.037 0.207 0.000 0.623 3082 A CB -0.433 18.701 19.000 0.223 0.000 0.818 3082 A HN 0.451 nan 8.150 nan 0.000 0.443 3083 Q N -0.596 119.253 119.800 0.083 0.000 2.181 3083 Q HA -0.085 4.255 4.340 -0.000 0.000 0.205 3083 Q C 1.795 177.822 176.000 0.045 0.000 0.980 3083 Q CA 1.330 57.167 55.803 0.058 0.000 0.862 3083 Q CB -0.275 28.496 28.738 0.056 0.000 0.905 3083 Q HN 0.693 nan 8.270 nan 0.000 0.429 3084 L N -1.675 119.574 121.223 0.044 0.000 2.492 3084 L HA 0.089 4.429 4.340 -0.000 0.000 0.223 3084 L C 1.310 178.189 176.870 0.013 0.000 1.132 3084 L CA 0.670 55.526 54.840 0.028 0.000 0.850 3084 L CB 0.229 42.304 42.059 0.027 0.000 0.966 3084 L HN 0.434 nan 8.230 nan 0.000 0.454 3085 G N -0.655 108.153 108.800 0.014 0.000 2.260 3085 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.179 3085 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.179 3085 G C 0.220 175.096 174.900 -0.039 0.000 1.002 3085 G CA -0.732 44.365 45.100 -0.005 0.000 0.677 3085 G HN 0.024 nan 8.290 nan 0.000 0.486 3086 I N 1.666 122.193 120.570 -0.071 0.000 2.598 3086 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 3086 I C 1.322 177.310 176.117 -0.215 0.000 1.140 3086 I CA 0.389 61.557 61.300 -0.220 0.000 1.420 3086 I CB 0.860 38.629 38.000 -0.384 0.000 1.387 3086 I HN 0.108 nan 8.210 nan 0.000 0.553 3087 R N 3.316 123.681 120.500 -0.225 0.000 2.373 3087 R HA 0.195 4.535 4.340 -0.000 0.000 0.221 3087 R C -0.127 176.101 176.300 -0.120 0.000 0.893 3087 R CA 0.244 56.289 56.100 -0.092 0.000 1.049 3087 R CB 0.501 30.781 30.300 -0.034 0.000 1.119 3087 R HN 0.525 nan 8.270 nan 0.000 0.535 3088 T N 1.234 115.577 114.554 -0.351 0.000 2.879 3088 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 3088 T C -1.069 173.362 174.700 -0.448 0.000 0.993 3088 T CA -0.352 61.612 62.100 -0.228 0.000 0.975 3088 T CB 1.269 70.070 68.868 -0.112 0.000 0.981 3088 T HN -0.173 nan 8.240 nan 0.000 0.439 3089 F N 2.435 122.376 119.950 -0.014 0.000 2.482 3089 F HA 0.637 5.164 4.527 -0.000 0.000 0.331 3089 F C -0.230 175.561 175.800 -0.015 0.000 1.115 3089 F CA -1.148 56.843 58.000 -0.015 0.000 0.955 3089 F CB 1.413 40.398 39.000 -0.025 0.000 1.136 3089 F HN 0.225 nan 8.300 nan 0.000 0.452 3090 L N 3.981 125.284 121.223 0.135 0.000 2.345 3090 L HA 0.476 4.816 4.340 -0.000 0.000 0.274 3090 L C -0.181 176.734 176.870 0.076 0.000 0.999 3090 L CA -0.611 54.275 54.840 0.077 0.000 0.849 3090 L CB 1.667 43.743 42.059 0.028 0.000 1.220 3090 L HN 0.589 nan 8.230 nan 0.000 0.422 3091 R N 4.391 124.931 120.500 0.067 0.000 2.234 3091 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 3091 R C -0.819 175.500 176.300 0.031 0.000 1.054 3091 R CA -0.413 55.717 56.100 0.050 0.000 0.912 3091 R CB 0.986 31.308 30.300 0.036 0.000 1.030 3091 R HN 0.490 nan 8.270 nan 0.000 0.455 3092 I N 4.394 124.980 120.570 0.028 0.000 2.412 3092 I HA 0.575 4.745 4.170 -0.000 0.000 0.296 3092 I C -0.385 175.744 176.117 0.019 0.000 0.987 3092 I CA 0.113 61.424 61.300 0.018 0.000 1.180 3092 I CB 1.377 39.384 38.000 0.011 0.000 1.340 3092 I HN 0.907 nan 8.210 nan 0.000 0.455 3093 G N 4.773 113.583 108.800 0.018 0.000 2.827 3093 G HA2 0.611 4.571 3.960 -0.000 0.000 0.296 3093 G HA3 0.611 4.571 3.960 -0.000 0.000 0.296 3093 G C -1.036 173.876 174.900 0.020 0.000 1.362 3093 G CA -0.328 44.784 45.100 0.019 0.000 0.809 3093 G HN 0.624 nan 8.290 nan 0.000 0.522 3094 T N -2.720 111.849 114.554 0.025 0.000 2.945 3094 T HA 0.758 5.108 4.350 -0.000 0.000 0.286 3094 T C -0.314 174.407 174.700 0.036 0.000 1.025 3094 T CA -0.573 61.545 62.100 0.030 0.000 1.039 3094 T CB 2.056 70.945 68.868 0.033 0.000 1.068 3094 T HN 0.886 nan 8.240 nan 0.000 0.497 3095 T N -0.561 114.013 114.554 0.032 0.000 2.853 3095 T HA 0.661 5.011 4.350 -0.000 0.000 0.311 3095 T C -0.702 174.010 174.700 0.020 0.000 1.307 3095 T CA -0.485 61.631 62.100 0.026 0.000 1.019 3095 T CB 1.393 70.265 68.868 0.008 0.000 1.264 3095 T HN 1.150 nan 8.240 nan 0.000 0.497 3096 G N 1.635 110.447 108.800 0.020 0.000 2.468 3096 G HA2 0.637 4.597 3.960 -0.000 0.000 0.315 3096 G HA3 0.637 4.597 3.960 -0.000 0.000 0.315 3096 G C -0.010 174.891 174.900 0.002 0.000 1.203 3096 G CA -0.244 44.866 45.100 0.016 0.000 0.962 3096 G HN 0.974 nan 8.290 nan 0.000 0.476 3097 A N 2.424 125.225 122.820 -0.030 0.000 2.440 3097 A HA 0.482 4.802 4.320 -0.000 0.000 0.251 3097 A C 1.159 178.712 177.584 -0.050 0.000 1.089 3097 A CA -0.271 51.721 52.037 -0.076 0.000 0.779 3097 A CB 0.106 19.036 19.000 -0.115 0.000 1.022 3097 A HN 1.280 nan 8.150 nan 0.000 0.492 3098 I N -1.503 119.022 120.570 -0.076 0.000 4.082 3098 I HA 0.218 4.388 4.170 -0.000 0.000 0.337 3098 I C 0.005 176.108 176.117 -0.024 0.000 1.352 3098 I CA -0.296 60.986 61.300 -0.030 0.000 1.097 3098 I CB 0.175 38.145 38.000 -0.049 0.000 1.048 3098 I HN 0.353 nan 8.210 nan 0.000 0.393 3099 Q N 2.218 121.977 119.800 -0.069 0.000 2.241 3099 Q HA 0.344 4.684 4.340 -0.000 0.000 0.254 3099 Q C -1.857 174.117 176.000 -0.042 0.000 0.917 3099 Q CA -1.943 53.843 55.803 -0.028 0.000 0.919 3099 Q CB 1.650 30.360 28.738 -0.046 0.000 1.237 3099 Q HN 0.022 nan 8.270 nan 0.000 0.434 3100 P HA -0.154 nan 4.420 nan 0.000 0.220 3100 P C 0.856 178.189 177.300 0.054 0.000 1.148 3100 P CA 1.357 64.487 63.100 0.050 0.000 0.803 3100 P CB 0.127 31.871 31.700 0.073 0.000 0.782 3101 H N -1.517 117.532 119.070 -0.036 0.000 2.548 3101 H HA 0.163 4.719 4.556 -0.000 0.000 0.265 3101 H C 0.440 175.742 175.328 -0.043 0.000 0.969 3101 H CA 0.001 56.038 56.048 -0.019 0.000 1.155 3101 H CB -0.649 29.116 29.762 0.006 0.000 1.394 3101 H HN 0.136 nan 8.280 nan 0.000 0.570 3102 I N 3.558 123.787 120.570 -0.568 0.000 2.297 3102 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 3102 I C -0.218 175.784 176.117 -0.192 0.000 1.033 3102 I CA -0.442 60.554 61.300 -0.507 0.000 1.253 3102 I CB 0.647 38.214 38.000 -0.722 0.000 1.396 3102 I HN 0.101 nan 8.210 nan 0.000 0.476 3103 N N 5.468 124.123 118.700 -0.075 0.000 2.508 3103 N HA 0.270 5.010 4.740 -0.000 0.000 0.285 3103 N C -0.378 175.118 175.510 -0.023 0.000 1.144 3103 N CA -0.623 52.409 53.050 -0.030 0.000 0.978 3103 N CB 1.908 40.396 38.487 0.001 0.000 1.180 3103 N HN 0.163 nan 8.380 nan 0.000 0.484 3104 V N 0.921 120.824 119.914 -0.018 0.000 2.557 3104 V HA 0.189 4.309 4.120 -0.000 0.000 0.301 3104 V C 1.503 177.589 176.094 -0.014 0.000 1.026 3104 V CA 1.421 63.714 62.300 -0.012 0.000 1.137 3104 V CB -0.035 31.783 31.823 -0.007 0.000 0.917 3104 V HN 1.108 nan 8.190 nan 0.000 0.484 3105 G N 3.680 112.473 108.800 -0.013 0.000 2.278 3105 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.210 3105 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.210 3105 G C -0.020 174.874 174.900 -0.009 0.000 1.000 3105 G CA -0.061 45.022 45.100 -0.028 0.000 0.635 3105 G HN 0.645 nan 8.290 nan 0.000 0.495 3106 D N 0.114 120.527 120.400 0.022 0.000 2.369 3106 D HA 0.505 5.145 4.640 -0.000 0.000 0.241 3106 D C 0.502 176.846 176.300 0.074 0.000 1.271 3106 D CA 0.194 54.234 54.000 0.067 0.000 0.942 3106 D CB 1.466 42.347 40.800 0.134 0.000 1.129 3106 D HN 0.249 nan 8.370 nan 0.000 0.476 3107 V N 1.108 121.079 119.914 0.095 0.000 2.495 3107 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 3107 V C -0.198 175.950 176.094 0.091 0.000 1.031 3107 V CA -0.731 61.615 62.300 0.076 0.000 0.871 3107 V CB 1.487 33.347 31.823 0.061 0.000 0.988 3107 V HN 0.254 nan 8.190 nan 0.000 0.432 3108 L N 5.014 126.276 121.223 0.065 0.000 2.325 3108 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 3108 L C -0.723 176.167 176.870 0.033 0.000 1.004 3108 L CA -0.813 54.065 54.840 0.064 0.000 0.823 3108 L CB 1.992 44.071 42.059 0.034 0.000 1.236 3108 L HN 0.329 nan 8.230 nan 0.000 0.415 3109 V N 1.897 121.830 119.914 0.032 0.000 2.350 3109 V HA 0.239 4.359 4.120 -0.000 0.000 0.276 3109 V C 0.412 176.513 176.094 0.011 0.000 1.028 3109 V CA -0.326 61.981 62.300 0.011 0.000 0.860 3109 V CB 1.436 33.258 31.823 -0.002 0.000 0.990 3109 V HN 0.729 nan 8.190 nan 0.000 0.453 3110 T N 3.981 118.536 114.554 0.003 0.000 2.729 3110 T HA 0.166 4.516 4.350 -0.000 0.000 0.296 3110 T C 1.413 176.115 174.700 0.003 0.000 0.928 3110 T CA 0.205 62.303 62.100 -0.002 0.000 1.045 3110 T CB 1.101 69.962 68.868 -0.012 0.000 0.902 3110 T HN 0.962 nan 8.240 nan 0.000 0.500 3111 T N 1.206 115.766 114.554 0.009 0.000 2.809 3111 T HA 0.401 4.751 4.350 -0.000 0.000 0.260 3111 T C 0.792 175.502 174.700 0.018 0.000 1.039 3111 T CA 0.314 62.427 62.100 0.022 0.000 1.141 3111 T CB 0.131 69.019 68.868 0.032 0.000 0.869 3111 T HN 0.726 nan 8.240 nan 0.000 0.437 3112 A N 0.091 122.912 122.820 0.002 0.000 2.612 3112 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 3112 A C -1.042 176.525 177.584 -0.028 0.000 1.075 3112 A CA -0.863 51.171 52.037 -0.006 0.000 0.680 3112 A CB 1.508 20.505 19.000 -0.005 0.000 1.279 3112 A HN 0.223 nan 8.150 nan 0.000 0.411 3113 S N -0.009 115.672 115.700 -0.032 0.000 2.482 3113 S HA 0.534 5.004 4.470 -0.000 0.000 0.303 3113 S C -0.374 174.178 174.600 -0.081 0.000 1.091 3113 S CA -0.553 57.610 58.200 -0.063 0.000 1.057 3113 S CB 1.626 64.797 63.200 -0.048 0.000 1.031 3113 S HN 0.801 nan 8.310 nan 0.000 0.485 3114 V N 3.934 123.752 119.914 -0.160 0.000 2.450 3114 V HA 0.100 4.220 4.120 -0.000 0.000 0.281 3114 V C 0.748 176.756 176.094 -0.144 0.000 1.019 3114 V CA 0.150 62.320 62.300 -0.216 0.000 1.062 3114 V CB -0.331 31.179 31.823 -0.522 0.000 0.979 3114 V HN 0.702 nan 8.190 nan 0.000 0.477 3115 R N 5.524 125.994 120.500 -0.049 0.000 3.268 3115 R HA 0.262 4.602 4.340 -0.000 0.000 0.217 3115 R C 0.057 176.390 176.300 0.054 0.000 1.568 3115 R CA -0.090 56.019 56.100 0.014 0.000 1.322 3115 R CB -0.085 30.248 30.300 0.056 0.000 1.280 3115 R HN 0.662 nan 8.270 nan 0.000 0.667 3116 L N 2.528 123.782 121.223 0.052 0.000 2.968 3116 L HA 0.111 4.451 4.340 -0.000 0.000 0.235 3116 L C 0.204 177.162 176.870 0.147 0.000 1.323 3116 L CA -0.214 54.730 54.840 0.173 0.000 1.159 3116 L CB -0.832 41.374 42.059 0.245 0.000 1.523 3116 L HN 0.511 nan 8.230 nan 0.000 0.468 3117 D N -1.753 118.712 120.400 0.107 0.000 2.687 3117 D HA 0.355 4.995 4.640 -0.000 0.000 0.264 3117 D C 0.639 176.993 176.300 0.089 0.000 1.091 3117 D CA -0.317 53.731 54.000 0.080 0.000 1.123 3117 D CB 1.653 42.479 40.800 0.044 0.000 1.407 3117 D HN -0.071 nan 8.370 nan 0.000 0.591 3118 G N -1.126 107.708 108.800 0.058 0.000 2.768 3118 G HA2 0.270 4.229 3.960 -0.000 0.000 0.201 3118 G HA3 0.270 4.229 3.960 -0.000 0.000 0.201 3118 G C 1.280 176.168 174.900 -0.021 0.000 1.089 3118 G CA 0.635 45.772 45.100 0.062 0.000 0.787 3118 G HN 0.625 nan 8.290 nan 0.000 0.547 3119 A N 1.856 124.607 122.820 -0.116 0.000 1.933 3119 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 3119 A C 2.682 180.313 177.584 0.078 0.000 1.175 3119 A CA 2.596 54.499 52.037 -0.224 0.000 0.628 3119 A CB -0.744 18.212 19.000 -0.073 0.000 0.814 3119 A HN 0.785 nan 8.150 nan 0.000 0.444 3120 S N 0.193 115.988 115.700 0.157 0.000 2.400 3120 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 3120 S C 1.728 176.494 174.600 0.276 0.000 1.025 3120 S CA 1.483 59.833 58.200 0.250 0.000 0.993 3120 S CB -0.769 62.513 63.200 0.137 0.000 0.808 3120 S HN 0.459 nan 8.310 nan 0.000 0.478 3121 L N 0.800 122.157 121.223 0.223 0.000 2.362 3121 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 3121 L C 2.274 179.249 176.870 0.175 0.000 1.134 3121 L CA 1.075 56.035 54.840 0.200 0.000 0.807 3121 L CB -0.703 41.471 42.059 0.192 0.000 0.927 3121 L HN 0.514 nan 8.230 nan 0.000 0.447 3122 H N -1.868 117.133 119.070 -0.115 0.000 2.547 3122 H HA 0.031 4.587 4.556 -0.000 0.000 0.266 3122 H C 1.276 176.240 175.328 -0.607 0.000 0.988 3122 H CA 0.480 56.302 56.048 -0.376 0.000 1.147 3122 H CB 0.409 29.863 29.762 -0.514 0.000 1.365 3122 H HN 0.354 nan 8.280 nan 0.000 0.589 3123 F N -0.159 119.815 119.950 0.040 0.000 2.619 3123 F HA 0.437 4.964 4.527 -0.000 0.000 0.281 3123 F C 0.881 176.594 175.800 -0.145 0.000 1.065 3123 F CA -0.049 57.914 58.000 -0.061 0.000 1.304 3123 F CB 0.986 39.933 39.000 -0.088 0.000 1.059 3123 F HN -0.038 nan 8.300 nan 0.000 0.648 3124 A N 0.416 123.267 122.820 0.051 0.000 2.574 3124 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 3124 A C -2.784 174.830 177.584 0.050 0.000 1.062 3124 A CA -1.448 50.550 52.037 -0.066 0.000 0.686 3124 A CB 0.707 19.494 19.000 -0.355 0.000 1.285 3124 A HN -0.179 nan 8.150 nan 0.000 0.403 3125 P HA 0.135 nan 4.420 nan 0.000 0.273 3125 P C 0.837 178.220 177.300 0.139 0.000 1.250 3125 P CA -0.253 62.902 63.100 0.091 0.000 0.793 3125 P CB 0.448 32.195 31.700 0.078 0.000 1.011 3126 M N 0.631 120.300 119.600 0.114 0.000 2.267 3126 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 3126 M C 1.486 177.860 176.300 0.124 0.000 1.063 3126 M CA 1.891 57.261 55.300 0.117 0.000 1.090 3126 M CB -1.172 31.483 32.600 0.091 0.000 1.392 3126 M HN 0.287 nan 8.290 nan 0.000 0.422 3127 E N -0.861 119.413 120.200 0.122 0.000 2.153 3127 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 3127 E C 0.243 176.913 176.600 0.117 0.000 0.988 3127 E CA 0.597 57.058 56.400 0.102 0.000 0.811 3127 E CB -0.433 29.320 29.700 0.089 0.000 0.746 3127 E HN 0.460 nan 8.360 nan 0.000 0.466 3128 F N 2.659 122.631 119.950 0.036 0.000 2.543 3128 F HA 0.124 4.651 4.527 -0.000 0.000 0.375 3128 F C -1.878 173.940 175.800 0.031 0.000 1.075 3128 F CA -2.752 55.269 58.000 0.035 0.000 1.225 3128 F CB 0.476 39.503 39.000 0.044 0.000 1.099 3128 F HN -0.097 nan 8.300 nan 0.000 0.561 3129 P HA 0.113 nan 4.420 nan 0.000 0.271 3129 P C -1.260 176.084 177.300 0.073 0.000 1.218 3129 P CA -0.376 62.667 63.100 -0.094 0.000 0.780 3129 P CB 1.060 32.631 31.700 -0.214 0.000 0.901 3130 A N 3.362 126.226 122.820 0.073 0.000 3.126 3130 A HA 0.313 4.633 4.320 -0.000 0.000 0.268 3130 A C 0.093 177.701 177.584 0.041 0.000 1.605 3130 A CA -0.476 51.610 52.037 0.083 0.000 1.305 3130 A CB -0.734 18.297 19.000 0.051 0.000 1.160 3130 A HN 0.443 nan 8.150 nan 0.000 0.609 3131 V N 1.649 121.590 119.914 0.045 0.000 2.472 3131 V HA 0.702 4.822 4.120 -0.000 0.000 0.290 3131 V C 0.615 176.739 176.094 0.049 0.000 1.037 3131 V CA -0.269 62.048 62.300 0.029 0.000 0.908 3131 V CB 1.318 33.142 31.823 0.001 0.000 0.985 3131 V HN 0.888 nan 8.190 nan 0.000 0.454 3132 A N 4.421 127.267 122.820 0.044 0.000 2.386 3132 A HA 0.353 4.673 4.320 -0.000 0.000 0.248 3132 A C 0.159 177.788 177.584 0.076 0.000 1.082 3132 A CA -0.062 52.004 52.037 0.049 0.000 0.789 3132 A CB 0.075 19.093 19.000 0.031 0.000 1.025 3132 A HN 1.074 nan 8.150 nan 0.000 0.490 3133 D N 0.555 121.002 120.400 0.078 0.000 2.488 3133 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 3133 D C 0.664 177.035 176.300 0.119 0.000 1.138 3133 D CA 0.095 54.158 54.000 0.104 0.000 0.873 3133 D CB 0.125 40.978 40.800 0.087 0.000 1.183 3133 D HN 0.391 nan 8.370 nan 0.000 0.458 3134 F N 4.018 123.977 119.950 0.015 0.000 2.102 3134 F HA -0.117 4.410 4.527 0.000 0.000 0.298 3134 F C 2.129 177.934 175.800 0.009 0.000 1.105 3134 F CA 1.848 59.853 58.000 0.009 0.000 1.239 3134 F CB -0.555 38.448 39.000 0.006 0.000 0.991 3134 F HN 0.507 nan 8.300 nan 0.000 0.474 3135 A N -0.630 122.187 122.820 -0.003 0.000 1.940 3135 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 3135 A C 2.366 179.870 177.584 -0.133 0.000 1.176 3135 A CA 1.852 53.830 52.037 -0.097 0.000 0.631 3135 A CB -1.683 17.330 19.000 0.022 0.000 0.814 3135 A HN 0.581 nan 8.150 nan 0.000 0.446 3136 C N -1.086 118.171 119.300 -0.071 0.000 2.453 3136 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 3136 C C 3.059 177.993 174.990 -0.093 0.000 1.262 3136 C CA 1.508 60.492 59.018 -0.057 0.000 1.718 3136 C CB -1.479 26.258 27.740 -0.006 0.000 2.031 3136 C HN 0.672 nan 8.230 nan 0.000 0.480 3137 T N 0.860 115.339 114.554 -0.124 0.000 2.684 3137 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 3137 T C 1.741 176.322 174.700 -0.198 0.000 1.036 3137 T CA 2.237 64.254 62.100 -0.137 0.000 1.148 3137 T CB -0.708 68.086 68.868 -0.124 0.000 0.863 3137 T HN 0.616 nan 8.240 nan 0.000 0.436 3138 T N 2.294 116.641 114.554 -0.344 0.000 2.684 3138 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 3138 T C 2.450 177.043 174.700 -0.179 0.000 1.036 3138 T CA 1.289 63.194 62.100 -0.326 0.000 1.148 3138 T CB -0.729 67.859 68.868 -0.467 0.000 0.863 3138 T HN 0.468 nan 8.240 nan 0.000 0.436 3139 A N 1.255 123.987 122.820 -0.147 0.000 1.883 3139 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 3139 A C 2.368 179.905 177.584 -0.077 0.000 1.186 3139 A CA 1.374 53.355 52.037 -0.093 0.000 0.624 3139 A CB -0.946 18.011 19.000 -0.073 0.000 0.822 3139 A HN 0.474 nan 8.150 nan 0.000 0.444 3140 L N -0.708 120.469 121.223 -0.075 0.000 2.017 3140 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 3140 L C 2.582 179.418 176.870 -0.057 0.000 1.073 3140 L CA 1.245 56.051 54.840 -0.057 0.000 0.745 3140 L CB -0.609 41.423 42.059 -0.045 0.000 0.894 3140 L HN 0.258 nan 8.230 nan 0.000 0.432 3141 V N -0.164 119.708 119.914 -0.069 0.000 2.295 3141 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 3141 V C 2.349 178.409 176.094 -0.058 0.000 1.049 3141 V CA 1.922 64.186 62.300 -0.061 0.000 1.024 3141 V CB -0.511 31.272 31.823 -0.068 0.000 0.648 3141 V HN 0.453 nan 8.190 nan 0.000 0.447 3142 E N 0.061 120.222 120.200 -0.066 0.000 2.150 3142 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 3142 E C 2.291 178.860 176.600 -0.052 0.000 0.985 3142 E CA 1.157 57.524 56.400 -0.056 0.000 0.814 3142 E CB -0.306 29.358 29.700 -0.059 0.000 0.752 3142 E HN 0.611 nan 8.360 nan 0.000 0.466 3143 A N 1.362 124.149 122.820 -0.055 0.000 1.898 3143 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 3143 A C 2.358 179.905 177.584 -0.062 0.000 1.181 3143 A CA 1.575 53.578 52.037 -0.056 0.000 0.620 3143 A CB -0.503 18.464 19.000 -0.055 0.000 0.819 3143 A HN 0.292 nan 8.150 nan 0.000 0.442 3144 A N -0.397 122.389 122.820 -0.056 0.000 1.930 3144 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 3144 A C 2.092 179.646 177.584 -0.050 0.000 1.175 3144 A CA 1.753 53.758 52.037 -0.054 0.000 0.627 3144 A CB -0.375 18.601 19.000 -0.040 0.000 0.815 3144 A HN 0.511 nan 8.150 nan 0.000 0.443 3145 K N 0.305 120.678 120.400 -0.045 0.000 2.032 3145 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 3145 K C 2.542 179.119 176.600 -0.038 0.000 1.048 3145 K CA 1.791 58.055 56.287 -0.039 0.000 0.927 3145 K CB -0.217 32.262 32.500 -0.036 0.000 0.712 3145 K HN 0.654 nan 8.250 nan 0.000 0.441 3146 S N 1.521 117.195 115.700 -0.043 0.000 2.356 3146 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 3146 S C 2.019 176.590 174.600 -0.048 0.000 1.032 3146 S CA 1.469 59.644 58.200 -0.042 0.000 1.005 3146 S CB -0.663 62.511 63.200 -0.043 0.000 0.867 3146 S HN 0.476 nan 8.310 nan 0.000 0.449 3147 I N -1.126 119.402 120.570 -0.070 0.000 3.564 3147 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 3147 I C 1.341 177.418 176.117 -0.066 0.000 1.289 3147 I CA 0.381 61.624 61.300 -0.095 0.000 1.325 3147 I CB -0.879 37.014 38.000 -0.178 0.000 1.039 3147 I HN 0.437 nan 8.210 nan 0.000 0.474 3148 G N 1.535 110.312 108.800 -0.037 0.000 2.221 3148 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.265 3148 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.265 3148 G C 0.318 175.235 174.900 0.028 0.000 1.041 3148 G CA 0.148 45.245 45.100 -0.006 0.000 0.807 3148 G HN 0.997 nan 8.290 nan 0.000 0.502 3149 A N -0.253 122.583 122.820 0.026 0.000 2.322 3149 A HA 0.740 5.060 4.320 -0.000 0.000 0.269 3149 A C 0.904 178.506 177.584 0.030 0.000 1.094 3149 A CA 0.618 52.714 52.037 0.100 0.000 0.807 3149 A CB 0.476 19.558 19.000 0.138 0.000 1.047 3149 A HN 0.854 nan 8.150 nan 0.000 0.487 3150 T N 2.848 117.419 114.554 0.028 0.000 2.761 3150 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 3150 T C 0.090 174.731 174.700 -0.098 0.000 0.931 3150 T CA 0.640 62.710 62.100 -0.049 0.000 1.164 3150 T CB -0.340 68.519 68.868 -0.015 0.000 0.876 3150 T HN 0.628 nan 8.240 nan 0.000 0.534 3151 T N 4.569 118.996 114.554 -0.211 0.000 2.841 3151 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 3151 T C -0.582 173.893 174.700 -0.376 0.000 1.000 3151 T CA -0.826 61.166 62.100 -0.179 0.000 0.977 3151 T CB 1.024 69.841 68.868 -0.084 0.000 0.979 3151 T HN 0.553 nan 8.240 nan 0.000 0.446 3152 H N 0.986 120.062 119.070 0.009 0.000 2.529 3152 H HA 0.529 5.085 4.556 -0.000 0.000 0.348 3152 H C -1.054 174.281 175.328 0.011 0.000 1.079 3152 H CA -0.609 55.452 56.048 0.020 0.000 1.198 3152 H CB 1.950 31.718 29.762 0.010 0.000 1.521 3152 H HN 0.284 nan 8.280 nan 0.000 0.514 3153 V N 2.629 122.613 119.914 0.117 0.000 2.378 3153 V HA 0.667 4.787 4.120 -0.000 0.000 0.288 3153 V C 0.512 176.647 176.094 0.068 0.000 1.016 3153 V CA -0.274 62.065 62.300 0.066 0.000 0.840 3153 V CB 1.153 32.996 31.823 0.034 0.000 0.994 3153 V HN 1.077 nan 8.190 nan 0.000 0.431 3154 G N 3.294 112.123 108.800 0.048 0.000 2.450 3154 G HA2 0.471 4.431 3.960 -0.000 0.000 0.273 3154 G HA3 0.471 4.431 3.960 -0.000 0.000 0.273 3154 G C -1.368 173.536 174.900 0.006 0.000 1.221 3154 G CA -0.424 44.696 45.100 0.033 0.000 0.900 3154 G HN 0.448 nan 8.290 nan 0.000 0.483 3155 V N 0.926 120.835 119.914 -0.008 0.000 2.509 3155 V HA 0.617 4.737 4.120 -0.000 0.000 0.284 3155 V C 0.140 176.184 176.094 -0.083 0.000 1.047 3155 V CA -0.144 62.132 62.300 -0.040 0.000 0.952 3155 V CB 1.278 33.079 31.823 -0.036 0.000 0.988 3155 V HN 0.699 nan 8.190 nan 0.000 0.469 3156 T N 3.772 118.262 114.554 -0.107 0.000 2.807 3156 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 3156 T C 0.031 174.596 174.700 -0.225 0.000 0.993 3156 T CA -0.268 61.743 62.100 -0.148 0.000 0.970 3156 T CB 1.561 70.374 68.868 -0.092 0.000 0.950 3156 T HN 0.910 nan 8.240 nan 0.000 0.441 3157 A N 2.590 125.205 122.820 -0.342 0.000 2.302 3157 A HA 0.566 4.886 4.320 -0.000 0.000 0.295 3157 A C 0.497 177.982 177.584 -0.166 0.000 1.235 3157 A CA -0.408 51.363 52.037 -0.443 0.000 0.876 3157 A CB 0.186 18.683 19.000 -0.839 0.000 1.133 3157 A HN 0.641 nan 8.150 nan 0.000 0.533 3158 S N 2.555 118.180 115.700 -0.125 0.000 2.474 3158 S HA 0.484 4.954 4.470 -0.000 0.000 0.320 3158 S C 0.059 174.652 174.600 -0.011 0.000 1.067 3158 S CA -0.321 57.855 58.200 -0.040 0.000 1.127 3158 S CB 0.228 63.404 63.200 -0.041 0.000 0.971 3158 S HN 0.954 nan 8.310 nan 0.000 0.472 3159 S N 3.077 118.775 115.700 -0.003 0.000 2.617 3159 S HA 0.375 4.845 4.470 -0.000 0.000 0.283 3159 S C 0.427 175.001 174.600 -0.044 0.000 1.189 3159 S CA -0.543 57.631 58.200 -0.043 0.000 1.036 3159 S CB 1.148 64.249 63.200 -0.165 0.000 1.014 3159 S HN 0.708 nan 8.310 nan 0.000 0.522 3160 D N 1.309 121.687 120.400 -0.037 0.000 2.340 3160 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 3160 D C 0.268 176.547 176.300 -0.034 0.000 1.039 3160 D CA 0.611 54.602 54.000 -0.016 0.000 0.866 3160 D CB 0.262 41.073 40.800 0.018 0.000 0.913 3160 D HN 0.687 nan 8.370 nan 0.000 0.523 3161 T N -3.665 110.831 114.554 -0.097 0.000 2.909 3161 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 3161 T C 0.512 175.137 174.700 -0.124 0.000 1.073 3161 T CA -0.839 61.216 62.100 -0.074 0.000 0.999 3161 T CB 1.175 69.986 68.868 -0.095 0.000 1.098 3161 T HN -0.136 nan 8.240 nan 0.000 0.477 3162 F N 0.475 120.286 119.950 -0.231 0.000 2.293 3162 F HA 0.118 4.645 4.527 0.000 0.000 0.297 3162 F C 1.092 176.556 175.800 -0.559 0.000 1.089 3162 F CA 1.028 58.772 58.000 -0.427 0.000 1.377 3162 F CB -0.069 38.602 39.000 -0.549 0.000 1.051 3162 F HN 0.703 nan 8.300 nan 0.000 0.511 3163 Y N 0.266 120.519 120.300 -0.078 0.000 2.296 3163 Y HA 0.126 4.676 4.550 -0.000 0.000 0.271 3163 Y C -0.481 175.242 175.900 -0.295 0.000 1.102 3163 Y CA 0.385 58.393 58.100 -0.154 0.000 1.147 3163 Y CB -1.959 36.495 38.460 -0.010 0.000 1.070 3163 Y HN -0.193 nan 8.280 nan 0.000 0.495 3164 P HA -0.078 nan 4.420 nan 0.000 0.217 3164 P C 1.546 178.572 177.300 -0.457 0.000 1.151 3164 P CA 2.144 65.107 63.100 -0.229 0.000 0.828 3164 P CB -0.206 31.418 31.700 -0.126 0.000 0.788 3165 G N 0.037 108.445 108.800 -0.654 0.000 2.470 3165 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 3165 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 3165 G C 1.345 175.789 174.900 -0.761 0.000 1.121 3165 G CA 0.334 44.764 45.100 -1.116 0.000 0.766 3165 G HN 0.382 nan 8.290 nan 0.000 0.553 3166 Q N -0.586 118.749 119.800 -0.775 0.000 2.188 3166 Q HA 0.221 4.561 4.340 -0.000 0.000 0.212 3166 Q C -0.070 175.544 176.000 -0.644 0.000 0.846 3166 Q CA -0.275 54.777 55.803 -1.251 0.000 0.989 3166 Q CB 0.518 28.435 28.738 -1.368 0.000 1.114 3166 Q HN 0.570 nan 8.270 nan 0.000 0.488 3167 E N 1.719 121.700 120.200 -0.365 0.000 2.230 3167 E HA -0.228 4.122 4.350 -0.000 0.000 0.206 3167 E C -0.978 175.452 176.600 -0.282 0.000 1.309 3167 E CA 0.145 56.396 56.400 -0.248 0.000 0.697 3167 E CB -0.331 29.377 29.700 0.013 0.000 1.146 3167 E HN 0.333 nan 8.360 nan 0.000 0.363 3168 R N 0.328 120.642 120.500 -0.309 0.000 2.312 3168 R HA 0.249 4.589 4.340 -0.000 0.000 0.311 3168 R C 0.241 176.421 176.300 -0.200 0.000 1.004 3168 R CA -0.234 55.786 56.100 -0.135 0.000 0.902 3168 R CB 0.575 30.879 30.300 0.006 0.000 1.073 3168 R HN 0.226 nan 8.270 nan 0.000 0.457 3169 Y N 0.119 120.454 120.300 0.059 0.000 2.462 3169 Y HA -0.007 4.543 4.550 -0.000 0.000 0.253 3169 Y C 0.888 176.809 175.900 0.035 0.000 1.095 3169 Y CA -0.163 57.962 58.100 0.040 0.000 1.283 3169 Y CB 0.639 39.115 38.460 0.027 0.000 1.138 3169 Y HN 0.562 nan 8.280 nan 0.000 0.522 3170 D N 1.642 122.154 120.400 0.187 0.000 2.948 3170 D HA -0.013 4.627 4.640 -0.000 0.000 0.241 3170 D C 0.307 176.645 176.300 0.063 0.000 1.198 3170 D CA 0.330 54.404 54.000 0.122 0.000 0.926 3170 D CB -0.549 40.328 40.800 0.129 0.000 1.151 3170 D HN 0.236 nan 8.370 nan 0.000 0.441 3171 T N -3.868 110.700 114.554 0.025 0.000 2.922 3171 T HA 0.184 4.534 4.350 -0.000 0.000 0.281 3171 T C 1.063 175.759 174.700 -0.007 0.000 1.005 3171 T CA -0.947 61.112 62.100 -0.067 0.000 0.982 3171 T CB 1.343 70.157 68.868 -0.090 0.000 1.158 3171 T HN 0.128 nan 8.240 nan 0.000 0.566 3172 Y N 1.131 121.358 120.300 -0.121 0.000 2.145 3172 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 3172 Y C 2.743 178.621 175.900 -0.035 0.000 1.145 3172 Y CA 2.395 60.451 58.100 -0.073 0.000 1.148 3172 Y CB -0.338 38.072 38.460 -0.083 0.000 0.981 3172 Y HN 0.735 nan 8.280 nan 0.000 0.507 3173 S N -0.954 114.639 115.700 -0.178 0.000 2.446 3173 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 3173 S C 1.800 176.334 174.600 -0.110 0.000 1.016 3173 S CA 0.545 58.610 58.200 -0.225 0.000 0.943 3173 S CB -0.418 62.746 63.200 -0.059 0.000 0.786 3173 S HN 0.977 nan 8.310 nan 0.000 0.508 3174 G N 1.542 110.322 108.800 -0.032 0.000 2.168 3174 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 3174 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 3174 G C 0.005 174.992 174.900 0.146 0.000 0.997 3174 G CA 0.475 45.615 45.100 0.067 0.000 0.708 3174 G HN 0.832 nan 8.290 nan 0.000 0.520 3175 R N -0.541 119.999 120.500 0.067 0.000 2.589 3175 R HA 0.664 5.004 4.340 -0.000 0.000 0.293 3175 R C -0.991 175.314 176.300 0.008 0.000 0.963 3175 R CA -0.656 55.492 56.100 0.080 0.000 0.905 3175 R CB 1.805 32.133 30.300 0.046 0.000 1.144 3175 R HN 0.131 nan 8.270 nan 0.000 0.459 3176 V N 4.941 124.874 119.914 0.031 0.000 2.443 3176 V HA 0.192 4.312 4.120 -0.000 0.000 0.293 3176 V C 0.070 176.217 176.094 0.088 0.000 1.021 3176 V CA -0.893 61.392 62.300 -0.025 0.000 0.848 3176 V CB 1.559 33.251 31.823 -0.218 0.000 0.998 3176 V HN 0.658 nan 8.190 nan 0.000 0.424 3177 V N 6.280 126.263 119.914 0.116 0.000 2.814 3177 V HA 0.017 4.137 4.120 -0.000 0.000 0.307 3177 V C 1.950 178.111 176.094 0.112 0.000 1.089 3177 V CA 0.813 63.186 62.300 0.122 0.000 1.212 3177 V CB 0.789 32.698 31.823 0.143 0.000 0.912 3177 V HN 0.989 nan 8.190 nan 0.000 0.497 3178 R N 4.062 124.599 120.500 0.062 0.000 2.189 3178 R HA -0.265 4.075 4.340 -0.000 0.000 0.252 3178 R C 2.288 178.577 176.300 -0.020 0.000 1.134 3178 R CA 2.754 58.870 56.100 0.026 0.000 0.954 3178 R CB -0.402 29.902 30.300 0.007 0.000 0.890 3178 R HN 0.850 nan 8.270 nan 0.000 0.443 3179 R N -0.706 119.743 120.500 -0.084 0.000 2.133 3179 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 3179 R C 1.536 177.613 176.300 -0.371 0.000 1.151 3179 R CA 2.146 58.080 56.100 -0.276 0.000 0.971 3179 R CB -0.208 29.834 30.300 -0.431 0.000 0.866 3179 R HN 0.341 nan 8.270 nan 0.000 0.447 3180 F N 0.057 120.030 119.950 0.039 0.000 2.678 3180 F HA 0.247 4.774 4.527 0.000 0.000 0.305 3180 F C 0.662 176.474 175.800 0.019 0.000 1.090 3180 F CA -0.402 57.625 58.000 0.045 0.000 1.272 3180 F CB 0.412 39.442 39.000 0.049 0.000 1.060 3180 F HN -0.198 nan 8.300 nan 0.000 0.576 3181 K N 0.940 121.433 120.400 0.155 0.000 2.383 3181 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 3181 K C 1.088 177.740 176.600 0.087 0.000 1.051 3181 K CA 0.842 57.218 56.287 0.149 0.000 0.974 3181 K CB 0.317 32.898 32.500 0.136 0.000 0.968 3181 K HN 0.379 nan 8.250 nan 0.000 0.475 3182 G N 2.616 111.483 108.800 0.112 0.000 2.148 3182 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 3182 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 3182 G C 0.665 175.530 174.900 -0.058 0.000 0.981 3182 G CA 0.818 45.939 45.100 0.034 0.000 0.670 3182 G HN 0.746 nan 8.290 nan 0.000 0.528 3183 S N -1.027 114.645 115.700 -0.048 0.000 2.436 3183 S HA 0.193 4.663 4.470 -0.000 0.000 0.228 3183 S C 2.183 176.552 174.600 -0.385 0.000 1.014 3183 S CA 1.268 59.292 58.200 -0.294 0.000 0.950 3183 S CB -0.164 63.013 63.200 -0.039 0.000 0.784 3183 S HN 0.438 nan 8.310 nan 0.000 0.504 3184 M N 1.302 120.936 119.600 0.056 0.000 2.132 3184 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 3184 M C 2.517 178.859 176.300 0.069 0.000 1.065 3184 M CA 1.677 57.112 55.300 0.226 0.000 1.122 3184 M CB -0.341 32.444 32.600 0.307 0.000 1.365 3184 M HN 0.393 nan 8.290 nan 0.000 0.411 3185 E N 0.539 120.744 120.200 0.009 0.000 2.153 3185 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 3185 E C 1.515 178.073 176.600 -0.069 0.000 0.988 3185 E CA 1.367 57.759 56.400 -0.013 0.000 0.811 3185 E CB -0.019 29.672 29.700 -0.014 0.000 0.746 3185 E HN 0.625 nan 8.360 nan 0.000 0.466 3186 E N -0.792 119.286 120.200 -0.203 0.000 2.046 3186 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 3186 E C 2.061 178.564 176.600 -0.163 0.000 0.982 3186 E CA 1.041 57.269 56.400 -0.287 0.000 0.800 3186 E CB -0.306 29.062 29.700 -0.554 0.000 0.756 3186 E HN 0.404 nan 8.360 nan 0.000 0.449 3187 W N 1.649 122.957 121.300 0.014 0.000 2.363 3187 W HA -0.172 4.488 4.660 -0.000 0.000 0.296 3187 W C 2.471 178.961 176.519 -0.047 0.000 1.212 3187 W CA 0.226 57.551 57.345 -0.034 0.000 1.260 3187 W CB -0.186 29.212 29.460 -0.103 0.000 1.131 3187 W HN 0.112 nan 8.180 nan 0.000 0.530 3188 Q N 0.528 120.422 119.800 0.156 0.000 2.030 3188 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 3188 Q C 2.518 178.557 176.000 0.066 0.000 0.986 3188 Q CA 2.072 57.926 55.803 0.084 0.000 0.843 3188 Q CB -0.675 28.098 28.738 0.059 0.000 0.904 3188 Q HN 0.328 nan 8.270 nan 0.000 0.420 3189 A N 0.198 123.046 122.820 0.046 0.000 2.019 3189 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 3189 A C 1.840 179.452 177.584 0.047 0.000 1.164 3189 A CA 1.226 53.281 52.037 0.030 0.000 0.644 3189 A CB -0.339 18.663 19.000 0.004 0.000 0.805 3189 A HN 0.330 nan 8.150 nan 0.000 0.449 3190 M N -1.577 118.073 119.600 0.083 0.000 2.556 3190 M HA 0.175 4.655 4.480 -0.000 0.000 0.245 3190 M C 1.250 177.601 176.300 0.084 0.000 1.128 3190 M CA 0.774 56.133 55.300 0.099 0.000 1.069 3190 M CB 0.334 33.037 32.600 0.173 0.000 1.469 3190 M HN 0.604 nan 8.290 nan 0.000 0.494 3191 G N 1.078 109.923 108.800 0.075 0.000 2.132 3191 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.228 3191 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.228 3191 G C -0.072 174.855 174.900 0.044 0.000 1.000 3191 G CA -0.330 44.805 45.100 0.058 0.000 0.693 3191 G HN 0.292 nan 8.290 nan 0.000 0.515 3192 V N 1.392 121.333 119.914 0.045 0.000 2.572 3192 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 3192 V C 1.788 177.845 176.094 -0.061 0.000 1.039 3192 V CA 0.793 63.077 62.300 -0.027 0.000 1.055 3192 V CB 1.308 33.093 31.823 -0.064 0.000 0.969 3192 V HN 0.407 nan 8.190 nan 0.000 0.482 3193 M N 3.172 122.718 119.600 -0.091 0.000 2.287 3193 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 3193 M C 0.543 176.748 176.300 -0.159 0.000 1.079 3193 M CA 1.040 56.273 55.300 -0.112 0.000 1.146 3193 M CB 0.006 32.548 32.600 -0.097 0.000 1.374 3193 M HN 0.918 nan 8.290 nan 0.000 0.435 3194 N N -1.496 117.083 118.700 -0.201 0.000 2.710 3194 N HA 0.188 4.928 4.740 -0.000 0.000 0.257 3194 N C -1.980 173.356 175.510 -0.289 0.000 1.327 3194 N CA -0.663 52.268 53.050 -0.198 0.000 0.861 3194 N CB 1.014 39.438 38.487 -0.105 0.000 1.532 3194 N HN -0.094 nan 8.380 nan 0.000 0.499 3195 Y N 0.001 120.239 120.300 -0.103 0.000 2.342 3195 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 3195 Y C 0.498 176.330 175.900 -0.114 0.000 1.067 3195 Y CA -0.086 57.933 58.100 -0.135 0.000 1.128 3195 Y CB 1.351 39.711 38.460 -0.168 0.000 1.200 3195 Y HN 0.786 nan 8.280 nan 0.000 0.464 3196 E N 0.096 120.343 120.200 0.078 0.000 2.408 3196 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 3196 E C -1.117 175.496 176.600 0.022 0.000 1.025 3196 E CA -0.738 55.684 56.400 0.037 0.000 0.881 3196 E CB 1.121 30.833 29.700 0.020 0.000 1.660 3196 E HN 0.469 nan 8.360 nan 0.000 0.458 3197 M N -0.380 119.232 119.600 0.020 0.000 2.414 3197 M HA 0.337 4.817 4.480 -0.000 0.000 0.357 3197 M C -0.159 176.144 176.300 0.006 0.000 1.059 3197 M CA 0.240 55.547 55.300 0.011 0.000 0.959 3197 M CB 0.666 33.282 32.600 0.028 0.000 1.522 3197 M HN 0.552 nan 8.290 nan 0.000 0.551 3198 E N -0.904 119.297 120.200 0.001 0.000 2.489 3198 E HA 0.058 4.408 4.350 -0.000 0.000 0.208 3198 E C 1.841 178.428 176.600 -0.022 0.000 0.814 3198 E CA 0.743 57.139 56.400 -0.007 0.000 1.348 3198 E CB 0.280 29.980 29.700 -0.000 0.000 1.334 3198 E HN 0.296 nan 8.360 nan 0.000 0.672 3199 S N 1.221 116.909 115.700 -0.020 0.000 2.370 3199 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 3199 S C 2.241 176.823 174.600 -0.031 0.000 1.033 3199 S CA 1.195 59.379 58.200 -0.027 0.000 1.011 3199 S CB -0.484 62.701 63.200 -0.024 0.000 0.852 3199 S HN 0.245 nan 8.310 nan 0.000 0.457 3200 A N 1.954 124.760 122.820 -0.024 0.000 1.873 3200 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 3200 A C 2.496 180.072 177.584 -0.014 0.000 1.193 3200 A CA 2.386 54.417 52.037 -0.010 0.000 0.629 3200 A CB -1.823 17.177 19.000 -0.000 0.000 0.826 3200 A HN 0.595 nan 8.150 nan 0.000 0.447 3201 T N -0.039 114.500 114.554 -0.025 0.000 2.674 3201 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 3201 T C 1.886 176.489 174.700 -0.161 0.000 1.039 3201 T CA 1.537 63.605 62.100 -0.054 0.000 1.150 3201 T CB -0.478 68.371 68.868 -0.032 0.000 0.864 3201 T HN 0.350 nan 8.240 nan 0.000 0.427 3202 L N 1.070 122.205 121.223 -0.146 0.000 1.989 3202 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 3202 L C 2.220 178.976 176.870 -0.190 0.000 1.071 3202 L CA 1.720 56.437 54.840 -0.205 0.000 0.749 3202 L CB -0.732 41.244 42.059 -0.139 0.000 0.890 3202 L HN 0.247 nan 8.230 nan 0.000 0.431 3203 L N -1.277 119.887 121.223 -0.097 0.000 2.093 3203 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 3203 L C 2.329 179.185 176.870 -0.024 0.000 1.085 3203 L CA 1.589 56.403 54.840 -0.044 0.000 0.755 3203 L CB -1.107 40.950 42.059 -0.004 0.000 0.904 3203 L HN 0.339 nan 8.230 nan 0.000 0.435 3204 T N 0.594 115.126 114.554 -0.036 0.000 2.701 3204 T HA -0.203 4.147 4.350 -0.000 0.000 0.263 3204 T C 1.836 176.437 174.700 -0.165 0.000 1.040 3204 T CA 1.792 63.895 62.100 0.005 0.000 1.147 3204 T CB -0.254 68.645 68.868 0.052 0.000 0.865 3204 T HN 0.435 nan 8.240 nan 0.000 0.426 3205 M N 0.218 119.562 119.600 -0.426 0.000 2.358 3205 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 3205 M C 2.002 178.024 176.300 -0.463 0.000 1.064 3205 M CA 1.385 56.192 55.300 -0.823 0.000 1.093 3205 M CB -0.931 30.637 32.600 -1.720 0.000 1.401 3205 M HN 0.186 nan 8.290 nan 0.000 0.440 3206 C N 0.937 120.061 119.300 -0.293 0.000 2.538 3206 C HA 0.313 4.773 4.460 -0.000 0.000 0.281 3206 C C 3.118 178.092 174.990 -0.027 0.000 1.320 3206 C CA 0.690 59.617 59.018 -0.151 0.000 1.714 3206 C CB -0.812 26.858 27.740 -0.117 0.000 2.095 3206 C HN 0.743 nan 8.230 nan 0.000 0.497 3207 A N 0.941 123.779 122.820 0.029 0.000 2.168 3207 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 3207 A C 1.996 179.692 177.584 0.185 0.000 1.152 3207 A CA 1.753 53.880 52.037 0.150 0.000 0.716 3207 A CB -0.432 18.713 19.000 0.242 0.000 0.794 3207 A HN 0.694 nan 8.150 nan 0.000 0.465 3208 S N -2.129 113.564 115.700 -0.011 0.000 2.539 3208 S HA 0.207 4.677 4.470 -0.000 0.000 0.221 3208 S C 0.811 175.366 174.600 -0.075 0.000 0.987 3208 S CA -0.052 58.043 58.200 -0.175 0.000 0.929 3208 S CB 0.123 62.994 63.200 -0.548 0.000 0.832 3208 S HN 0.591 nan 8.310 nan 0.000 0.492 3209 Q N 0.290 120.074 119.800 -0.028 0.000 2.093 3209 Q HA 0.359 4.699 4.340 -0.000 0.000 0.217 3209 Q C 0.754 176.772 176.000 0.031 0.000 0.785 3209 Q CA 0.127 55.930 55.803 0.001 0.000 1.038 3209 Q CB 1.187 29.919 28.738 -0.010 0.000 1.190 3209 Q HN 0.630 nan 8.270 nan 0.000 0.468 3210 G N 1.301 110.128 108.800 0.046 0.000 2.159 3210 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.256 3210 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.256 3210 G C -0.008 174.937 174.900 0.075 0.000 0.977 3210 G CA -0.021 45.116 45.100 0.061 0.000 0.652 3210 G HN 0.254 nan 8.290 nan 0.000 0.531 3211 L N 0.514 121.787 121.223 0.084 0.000 2.307 3211 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 3211 L C 1.048 178.002 176.870 0.140 0.000 1.051 3211 L CA -0.964 53.962 54.840 0.143 0.000 0.804 3211 L CB 1.056 43.242 42.059 0.212 0.000 1.197 3211 L HN 0.059 nan 8.230 nan 0.000 0.431 3212 R N 2.426 123.017 120.500 0.151 0.000 2.265 3212 R HA 0.675 5.015 4.340 -0.000 0.000 0.314 3212 R C -0.546 175.858 176.300 0.172 0.000 1.053 3212 R CA -0.370 55.804 56.100 0.123 0.000 0.931 3212 R CB 1.254 31.600 30.300 0.077 0.000 1.024 3212 R HN 0.710 nan 8.270 nan 0.000 0.457 3213 A N 1.704 124.599 122.820 0.125 0.000 2.414 3213 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 3213 A C -0.606 177.019 177.584 0.068 0.000 1.054 3213 A CA -0.668 51.442 52.037 0.121 0.000 0.724 3213 A CB 2.128 21.168 19.000 0.067 0.000 1.267 3213 A HN 0.755 nan 8.150 nan 0.000 0.418 3214 G N 0.076 108.913 108.800 0.062 0.000 2.563 3214 G HA2 0.647 4.607 3.960 -0.000 0.000 0.302 3214 G HA3 0.647 4.607 3.960 -0.000 0.000 0.302 3214 G C -1.099 173.816 174.900 0.026 0.000 1.301 3214 G CA -0.555 44.562 45.100 0.029 0.000 0.965 3214 G HN 0.992 nan 8.290 nan 0.000 0.480 3215 M N 2.195 121.802 119.600 0.011 0.000 2.259 3215 M HA 0.728 5.208 4.480 -0.000 0.000 0.304 3215 M C -1.708 174.595 176.300 0.005 0.000 1.019 3215 M CA -1.000 54.305 55.300 0.009 0.000 0.922 3215 M CB 1.897 34.498 32.600 0.002 0.000 1.600 3215 M HN 0.637 nan 8.290 nan 0.000 0.433 3216 V N 4.316 124.235 119.914 0.008 0.000 2.841 3216 V HA 1.035 5.155 4.120 -0.000 0.000 0.310 3216 V C -1.734 174.367 176.094 0.012 0.000 1.090 3216 V CA 0.117 62.422 62.300 0.008 0.000 0.930 3216 V CB 1.926 33.751 31.823 0.003 0.000 1.014 3216 V HN 1.221 nan 8.190 nan 0.000 0.425 3217 A N 3.861 126.691 122.820 0.016 0.000 2.547 3217 A HA 0.862 5.182 4.320 -0.000 0.000 0.297 3217 A C -0.265 177.334 177.584 0.025 0.000 1.056 3217 A CA -0.098 51.950 52.037 0.018 0.000 0.688 3217 A CB 1.766 20.774 19.000 0.014 0.000 1.282 3217 A HN 1.613 nan 8.150 nan 0.000 0.400 3218 G N 0.366 109.182 108.800 0.027 0.000 2.338 3218 G HA2 0.513 4.473 3.960 -0.000 0.000 0.298 3218 G HA3 0.513 4.473 3.960 -0.000 0.000 0.298 3218 G C -0.300 174.612 174.900 0.021 0.000 1.140 3218 G CA -0.316 44.801 45.100 0.030 0.000 0.860 3218 G HN 0.959 nan 8.290 nan 0.000 0.470 3219 V N 4.077 124.000 119.914 0.016 0.000 2.446 3219 V HA 0.026 4.146 4.120 -0.000 0.000 0.276 3219 V C 1.484 177.581 176.094 0.006 0.000 1.030 3219 V CA 0.256 62.558 62.300 0.004 0.000 1.033 3219 V CB 0.418 32.233 31.823 -0.012 0.000 0.993 3219 V HN 0.760 nan 8.190 nan 0.000 0.477 3220 I N 3.602 124.180 120.570 0.014 0.000 3.462 3220 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 3220 I C 0.479 176.608 176.117 0.020 0.000 1.236 3220 I CA 0.602 61.913 61.300 0.019 0.000 1.418 3220 I CB 0.668 38.686 38.000 0.031 0.000 1.102 3220 I HN 0.425 nan 8.210 nan 0.000 0.441 3221 V N 1.292 121.216 119.914 0.017 0.000 3.087 3221 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 3221 V C -1.721 174.375 176.094 0.002 0.000 1.187 3221 V CA -0.679 61.631 62.300 0.016 0.000 0.999 3221 V CB 2.340 34.181 31.823 0.030 0.000 1.049 3221 V HN 0.360 nan 8.190 nan 0.000 0.431 3222 N N 4.385 123.086 118.700 0.002 0.000 2.476 3222 N HA 0.360 5.100 4.740 -0.000 0.000 0.257 3222 N C 0.654 176.172 175.510 0.013 0.000 0.970 3222 N CA -0.577 52.469 53.050 -0.006 0.000 0.938 3222 N CB 1.610 40.087 38.487 -0.017 0.000 1.144 3222 N HN 0.603 nan 8.380 nan 0.000 0.500 3223 R N 0.947 121.462 120.500 0.025 0.000 2.193 3223 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 3223 R C 1.494 177.825 176.300 0.051 0.000 1.110 3223 R CA 1.170 57.299 56.100 0.049 0.000 0.988 3223 R CB -0.921 29.436 30.300 0.095 0.000 0.871 3223 R HN 0.703 nan 8.270 nan 0.000 0.458 3224 T N -2.757 111.820 114.554 0.037 0.000 3.113 3224 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 3224 T C 1.505 176.224 174.700 0.031 0.000 1.143 3224 T CA 0.787 62.909 62.100 0.036 0.000 1.090 3224 T CB 0.221 69.106 68.868 0.028 0.000 0.922 3224 T HN 0.261 nan 8.240 nan 0.000 0.521 3225 Q N 0.216 120.034 119.800 0.029 0.000 2.642 3225 Q HA 0.268 4.608 4.340 -0.000 0.000 0.202 3225 Q C 1.120 177.139 176.000 0.033 0.000 0.845 3225 Q CA -0.083 55.736 55.803 0.027 0.000 0.873 3225 Q CB 0.438 29.188 28.738 0.021 0.000 1.190 3225 Q HN 0.719 nan 8.270 nan 0.000 0.642 3226 Q N -0.344 119.477 119.800 0.035 0.000 3.022 3226 Q HA 0.516 4.856 4.340 -0.000 0.000 0.313 3226 Q C -0.862 175.166 176.000 0.046 0.000 1.018 3226 Q CA -0.796 55.033 55.803 0.043 0.000 0.799 3226 Q CB 1.720 30.483 28.738 0.042 0.000 1.498 3226 Q HN -0.021 nan 8.270 nan 0.000 0.494 3235 K N 0.257 120.642 120.400 -0.025 0.000 2.418 3235 K HA 0.087 4.407 4.320 -0.000 0.000 0.195 3235 K C 1.493 178.077 176.600 -0.025 0.000 1.035 3235 K CA 0.958 57.233 56.287 -0.020 0.000 1.003 3235 K CB 0.055 32.547 32.500 -0.015 0.000 0.793 3235 K HN 0.560 nan 8.250 nan 0.000 0.494 3236 Q N -0.175 119.595 119.800 -0.051 0.000 2.515 3236 Q HA -0.047 4.293 4.340 -0.000 0.000 0.212 3236 Q C 0.839 176.786 176.000 -0.088 0.000 0.970 3236 Q CA 0.931 56.685 55.803 -0.082 0.000 0.941 3236 Q CB 0.314 28.954 28.738 -0.164 0.000 0.998 3236 Q HN 0.237 nan 8.270 nan 0.000 0.518 3237 T N 0.165 114.689 114.554 -0.050 0.000 2.737 3237 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 3237 T C 1.309 176.027 174.700 0.029 0.000 1.038 3237 T CA 1.114 63.205 62.100 -0.015 0.000 1.144 3237 T CB -0.065 68.797 68.868 -0.010 0.000 0.866 3237 T HN 0.320 nan 8.240 nan 0.000 0.434 3238 E N 1.576 121.787 120.200 0.020 0.000 2.017 3238 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 3238 E C 2.732 179.356 176.600 0.040 0.000 0.997 3238 E CA 1.684 58.097 56.400 0.023 0.000 0.804 3238 E CB -0.388 29.316 29.700 0.006 0.000 0.757 3238 E HN 0.613 nan 8.360 nan 0.000 0.448 3239 S N 0.048 115.779 115.700 0.051 0.000 2.447 3239 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 3239 S C 1.790 176.455 174.600 0.109 0.000 1.006 3239 S CA 0.966 59.203 58.200 0.062 0.000 0.957 3239 S CB -0.284 62.950 63.200 0.057 0.000 0.773 3239 S HN 0.219 nan 8.310 nan 0.000 0.507 3240 H N 1.964 121.026 119.070 -0.014 0.000 2.333 3240 H HA 0.369 4.925 4.556 -0.000 0.000 0.302 3240 H C 2.454 177.775 175.328 -0.013 0.000 1.075 3240 H CA 1.341 57.382 56.048 -0.013 0.000 1.348 3240 H CB -0.699 29.058 29.762 -0.009 0.000 1.393 3240 H HN 0.526 nan 8.280 nan 0.000 0.509 3241 A N -0.108 122.771 122.820 0.098 0.000 2.015 3241 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 3241 A C 2.532 180.120 177.584 0.006 0.000 1.163 3241 A CA 1.321 53.381 52.037 0.037 0.000 0.646 3241 A CB -0.618 18.405 19.000 0.039 0.000 0.806 3241 A HN 0.262 nan 8.150 nan 0.000 0.448 3242 V N -0.086 119.832 119.914 0.007 0.000 2.379 3242 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 3242 V C 2.401 178.477 176.094 -0.031 0.000 1.044 3242 V CA 2.259 64.552 62.300 -0.012 0.000 1.036 3242 V CB -0.563 31.252 31.823 -0.013 0.000 0.664 3242 V HN 0.532 nan 8.190 nan 0.000 0.453 3243 K N -0.265 120.108 120.400 -0.046 0.000 2.097 3243 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 3243 K C 1.967 178.520 176.600 -0.077 0.000 1.049 3243 K CA 1.423 57.665 56.287 -0.075 0.000 0.933 3243 K CB -0.229 32.196 32.500 -0.126 0.000 0.717 3243 K HN 0.401 nan 8.250 nan 0.000 0.442 3244 I N -0.154 120.371 120.570 -0.074 0.000 2.233 3244 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 3244 I C 2.233 178.324 176.117 -0.043 0.000 1.093 3244 I CA 0.767 62.029 61.300 -0.062 0.000 1.380 3244 I CB -0.208 37.760 38.000 -0.053 0.000 1.067 3244 I HN -0.029 nan 8.210 nan 0.000 0.413 3245 V N 0.510 120.406 119.914 -0.030 0.000 2.490 3245 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 3245 V C 2.289 178.368 176.094 -0.025 0.000 1.061 3245 V CA 1.744 64.031 62.300 -0.021 0.000 1.064 3245 V CB 0.094 31.911 31.823 -0.010 0.000 0.670 3245 V HN 0.233 nan 8.190 nan 0.000 0.461 3246 V N -0.564 119.332 119.914 -0.030 0.000 2.407 3246 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 3246 V C 2.596 178.669 176.094 -0.034 0.000 1.041 3246 V CA 1.683 63.965 62.300 -0.030 0.000 1.040 3246 V CB -0.591 31.213 31.823 -0.033 0.000 0.671 3246 V HN 0.498 nan 8.190 nan 0.000 0.455 3247 E N 0.605 120.781 120.200 -0.041 0.000 2.110 3247 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 3247 E C 2.355 178.931 176.600 -0.040 0.000 0.988 3247 E CA 1.498 57.873 56.400 -0.043 0.000 0.804 3247 E CB -0.400 29.268 29.700 -0.052 0.000 0.745 3247 E HN 0.547 nan 8.360 nan 0.000 0.458 3248 A N 1.322 124.117 122.820 -0.040 0.000 1.930 3248 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 3248 A C 2.422 179.984 177.584 -0.036 0.000 1.175 3248 A CA 1.923 53.935 52.037 -0.041 0.000 0.627 3248 A CB -0.543 18.433 19.000 -0.040 0.000 0.815 3248 A HN 0.265 nan 8.150 nan 0.000 0.443 3249 A N 0.247 123.048 122.820 -0.032 0.000 1.883 3249 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 3249 A C 2.182 179.748 177.584 -0.030 0.000 1.186 3249 A CA 1.695 53.713 52.037 -0.030 0.000 0.624 3249 A CB -0.565 18.419 19.000 -0.027 0.000 0.822 3249 A HN 0.580 nan 8.150 nan 0.000 0.444 3250 R N -0.593 119.890 120.500 -0.028 0.000 2.133 3250 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 3250 R C 2.078 178.363 176.300 -0.025 0.000 1.151 3250 R CA 1.856 57.941 56.100 -0.025 0.000 0.971 3250 R CB -0.335 29.950 30.300 -0.025 0.000 0.866 3250 R HN 0.539 nan 8.270 nan 0.000 0.447 3251 R N 0.223 120.706 120.500 -0.029 0.000 2.297 3251 R HA 0.106 4.446 4.340 -0.000 0.000 0.197 3251 R C 1.013 177.296 176.300 -0.027 0.000 0.943 3251 R CA 0.412 56.495 56.100 -0.028 0.000 1.038 3251 R CB 0.296 30.576 30.300 -0.034 0.000 0.957 3251 R HN 0.198 nan 8.270 nan 0.000 0.484 3252 L N 0.736 121.941 121.223 -0.029 0.000 2.965 3252 L HA 0.314 4.653 4.340 -0.000 0.000 0.254 3252 L C 0.028 176.881 176.870 -0.029 0.000 1.220 3252 L CA -0.131 54.693 54.840 -0.028 0.000 1.023 3252 L CB 0.247 42.287 42.059 -0.031 0.000 1.355 3252 L HN 0.002 nan 8.230 nan 0.000 0.545 3253 L N 0.000 121.207 121.223 -0.026 0.000 2.949 3253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3253 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 3253 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502