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 1djp_1_B DATA FIRST_RESID 3008 DATA SEQUENCE KLANVVILAT GGTIAGAGAS AANSATYQAA KVGVDKLIAG VPELADLANV DATA SEQUENCE RGEQVMQIAS ESITNDDLLK LGKRVAELAD SNDVDGIVIT HGTDTLEETA DATA SEQUENCE YFLNLVQKTD KPIVVVGSMR PGTAMSADGM LNLYNAVAVA SNKDSRGKGV DATA SEQUENCE LVTMNDEIQS GRDVSKSINI KTEAFKSAWG PLGMVVEGKS YWFRLPAKRH DATA SEQUENCE TVNSEFDIKQ ISSLPQVDIA YSYGNVTDTA YKALAQNGAK ALIHAGTGNG DATA SEQUENCE SVSSRVVPAL QQLRKNGTQI IRSSHVNQGG FVLRNAEQPD DKNDWVVAHD DATA SEQUENCE LNPEKARILA MVAMTKTQDS KELQRIFWEY 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 3008 K HA 0.000 nan 4.320 nan 0.000 0.191 3008 K C 0.000 176.595 176.600 -0.008 0.000 0.988 3008 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3008 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 3009 L N 2.092 123.310 121.223 -0.008 0.000 2.416 3009 L HA 0.332 4.672 4.340 0.000 0.000 0.272 3009 L C 0.395 177.257 176.870 -0.012 0.000 1.161 3009 L CA -0.438 54.395 54.840 -0.012 0.000 0.845 3009 L CB 1.052 43.104 42.059 -0.011 0.000 1.119 3009 L HN 0.672 nan 8.230 nan 0.000 0.464 3010 A N 3.583 126.393 122.820 -0.016 0.000 2.371 3010 A HA 0.267 4.587 4.320 0.000 0.000 0.257 3010 A C -0.138 177.438 177.584 -0.013 0.000 1.089 3010 A CA -0.586 51.442 52.037 -0.014 0.000 0.794 3010 A CB 0.098 19.088 19.000 -0.016 0.000 1.029 3010 A HN 0.758 nan 8.150 nan 0.000 0.488 3011 N N 1.068 119.763 118.700 -0.009 0.000 2.420 3011 N HA 0.369 5.109 4.740 0.000 0.000 0.249 3011 N C -1.082 174.424 175.510 -0.006 0.000 1.033 3011 N CA 0.003 53.048 53.050 -0.007 0.000 0.944 3011 N CB 1.423 39.908 38.487 -0.004 0.000 1.113 3011 N HN 0.299 nan 8.380 nan 0.000 0.502 3012 V N 2.657 122.566 119.914 -0.008 0.000 2.459 3012 V HA 0.380 4.500 4.120 0.000 0.000 0.295 3012 V C 0.146 176.239 176.094 -0.002 0.000 1.029 3012 V CA -0.802 61.493 62.300 -0.007 0.000 0.874 3012 V CB 2.134 33.947 31.823 -0.017 0.000 0.985 3012 V HN 0.241 nan 8.190 nan 0.000 0.438 3013 V N 6.178 126.095 119.914 0.004 0.000 2.435 3013 V HA 0.490 4.610 4.120 0.000 0.000 0.290 3013 V C -0.119 175.983 176.094 0.012 0.000 1.030 3013 V CA -0.444 61.861 62.300 0.009 0.000 0.881 3013 V CB 1.787 33.617 31.823 0.012 0.000 0.983 3013 V HN 0.661 nan 8.190 nan 0.000 0.445 3014 I N 5.919 126.497 120.570 0.013 0.000 2.306 3014 I HA 0.340 4.510 4.170 0.000 0.000 0.288 3014 I C -0.431 175.700 176.117 0.023 0.000 1.036 3014 I CA -0.246 61.064 61.300 0.018 0.000 1.221 3014 I CB 1.033 39.042 38.000 0.015 0.000 1.385 3014 I HN 0.361 nan 8.210 nan 0.000 0.472 3015 L N 6.748 127.990 121.223 0.031 0.000 2.268 3015 L HA 0.504 4.844 4.340 0.000 0.000 0.289 3015 L C 0.543 177.438 176.870 0.043 0.000 1.064 3015 L CA -0.393 54.470 54.840 0.038 0.000 0.824 3015 L CB 0.939 43.026 42.059 0.048 0.000 1.202 3015 L HN 0.615 nan 8.230 nan 0.000 0.433 3016 A N 1.913 124.752 122.820 0.032 0.000 2.328 3016 A HA 0.498 4.818 4.320 0.000 0.000 0.284 3016 A C 0.877 178.472 177.584 0.017 0.000 1.160 3016 A CA -0.194 51.858 52.037 0.026 0.000 0.818 3016 A CB 0.550 19.560 19.000 0.017 0.000 1.087 3016 A HN 0.796 nan 8.150 nan 0.000 0.504 3017 T N -0.580 113.977 114.554 0.005 0.000 3.040 3017 T HA 0.526 4.877 4.350 0.000 0.000 0.266 3017 T C 0.996 175.652 174.700 -0.073 0.000 1.005 3017 T CA 1.078 63.156 62.100 -0.038 0.000 0.906 3017 T CB -0.194 68.633 68.868 -0.068 0.000 1.082 3017 T HN 2.432 nan 8.240 nan 0.000 0.531 3018 G N 0.503 109.275 108.800 -0.046 0.000 2.456 3018 G HA2 0.399 4.359 3.960 0.000 0.000 0.204 3018 G HA3 0.399 4.359 3.960 0.000 0.000 0.204 3018 G C 0.380 175.263 174.900 -0.028 0.000 1.193 3018 G CA 0.056 45.134 45.100 -0.037 0.000 1.220 3018 G HN 1.890 nan 8.290 nan 0.000 0.565 3019 G N -2.627 106.163 108.800 -0.018 0.000 2.725 3019 G HA2 0.198 4.158 3.960 0.000 0.000 0.220 3019 G HA3 0.198 4.158 3.960 0.000 0.000 0.220 3019 G C 0.906 175.835 174.900 0.049 0.000 1.357 3019 G CA 0.896 46.009 45.100 0.023 0.000 0.866 3019 G HN 1.924 nan 8.290 nan 0.000 0.548 3020 T N 0.149 114.740 114.554 0.062 0.000 2.867 3020 T HA -0.023 4.327 4.350 0.000 0.000 0.268 3020 T C 2.458 177.079 174.700 -0.132 0.000 1.057 3020 T CA 1.547 63.610 62.100 -0.061 0.000 1.136 3020 T CB -0.144 68.664 68.868 -0.100 0.000 0.874 3020 T HN 0.619 nan 8.240 nan 0.000 0.466 3021 I N 0.891 121.432 120.570 -0.049 0.000 2.423 3021 I HA -0.120 4.050 4.170 0.000 0.000 0.254 3021 I C 1.898 177.990 176.117 -0.042 0.000 1.151 3021 I CA 0.981 62.255 61.300 -0.043 0.000 1.421 3021 I CB -0.102 37.896 38.000 -0.004 0.000 1.079 3021 I HN 0.185 nan 8.210 nan 0.000 0.431 3022 A N 0.153 122.956 122.820 -0.028 0.000 2.500 3022 A HA 0.493 4.813 4.320 0.000 0.000 0.267 3022 A C 0.894 178.470 177.584 -0.013 0.000 1.290 3022 A CA 0.148 52.176 52.037 -0.016 0.000 0.928 3022 A CB -0.654 18.345 19.000 -0.003 0.000 1.066 3022 A HN 0.413 nan 8.150 nan 0.000 0.516 3023 G N -1.160 107.613 108.800 -0.044 0.000 2.547 3023 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 3023 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 3023 G C -0.303 174.582 174.900 -0.025 0.000 1.211 3023 G CA 0.084 45.177 45.100 -0.011 0.000 0.950 3023 G HN 1.063 nan 8.290 nan 0.000 0.504 3024 A N -1.082 121.768 122.820 0.051 0.000 2.488 3024 A HA 0.827 5.147 4.320 0.000 0.000 0.298 3024 A C -0.014 177.636 177.584 0.111 0.000 1.044 3024 A CA 0.063 52.127 52.037 0.044 0.000 0.693 3024 A CB 1.570 20.591 19.000 0.034 0.000 1.272 3024 A HN 1.579 nan 8.150 nan 0.000 0.402 3025 G N -0.548 108.305 108.800 0.088 0.000 2.537 3025 G HA2 0.631 4.591 3.960 0.000 0.000 0.323 3025 G HA3 0.631 4.591 3.960 0.000 0.000 0.323 3025 G C 0.914 175.851 174.900 0.062 0.000 1.207 3025 G CA 0.172 45.340 45.100 0.114 0.000 0.976 3025 G HN 1.575 nan 8.290 nan 0.000 0.487 3026 A N -0.277 122.575 122.820 0.054 0.000 1.908 3026 A HA 0.267 4.587 4.320 0.000 0.000 0.218 3026 A C 1.685 179.283 177.584 0.025 0.000 1.181 3026 A CA 2.237 54.293 52.037 0.032 0.000 0.627 3026 A CB -0.623 18.392 19.000 0.025 0.000 0.818 3026 A HN 1.726 nan 8.150 nan 0.000 0.445 3027 S N -4.419 111.298 115.700 0.027 0.000 2.776 3027 S HA 0.658 5.128 4.470 0.000 0.000 0.292 3027 S C 0.680 175.291 174.600 0.018 0.000 1.187 3027 S CA 0.026 58.236 58.200 0.018 0.000 0.834 3027 S CB 1.072 64.280 63.200 0.014 0.000 1.199 3027 S HN 1.035 nan 8.310 nan 0.000 0.514 3028 A N 0.027 122.853 122.820 0.011 0.000 2.119 3028 A HA 0.443 4.763 4.320 0.000 0.000 0.217 3028 A C 1.987 179.577 177.584 0.010 0.000 1.153 3028 A CA 1.325 53.366 52.037 0.007 0.000 0.692 3028 A CB -1.287 17.715 19.000 0.002 0.000 0.799 3028 A HN 1.386 nan 8.150 nan 0.000 0.458 3029 A N -0.140 122.689 122.820 0.014 0.000 2.169 3029 A HA 0.076 4.396 4.320 0.000 0.000 0.212 3029 A C 0.655 178.255 177.584 0.026 0.000 1.153 3029 A CA 0.129 52.175 52.037 0.015 0.000 0.756 3029 A CB -0.428 18.580 19.000 0.012 0.000 0.813 3029 A HN 0.579 nan 8.150 nan 0.000 0.471 3030 N N 0.801 119.523 118.700 0.037 0.000 2.555 3030 N HA 0.201 4.941 4.740 0.000 0.000 0.244 3030 N C 0.772 176.334 175.510 0.088 0.000 1.114 3030 N CA 0.315 53.403 53.050 0.064 0.000 0.963 3030 N CB 0.742 39.273 38.487 0.074 0.000 1.276 3030 N HN 0.368 nan 8.380 nan 0.000 0.510 3031 S N 0.002 115.753 115.700 0.084 0.000 2.524 3031 S HA 0.240 4.710 4.470 0.000 0.000 0.215 3031 S C 1.305 176.005 174.600 0.167 0.000 0.986 3031 S CA -0.151 58.097 58.200 0.081 0.000 0.911 3031 S CB 0.622 63.846 63.200 0.040 0.000 0.805 3031 S HN 0.446 nan 8.310 nan 0.000 0.501 3032 A N 0.801 123.738 122.820 0.195 0.000 2.340 3032 A HA 0.456 4.776 4.320 0.000 0.000 0.213 3032 A C 0.628 178.276 177.584 0.106 0.000 1.299 3032 A CA 0.095 52.254 52.037 0.203 0.000 0.994 3032 A CB 0.359 19.409 19.000 0.084 0.000 1.132 3032 A HN 0.355 nan 8.150 nan 0.000 0.519 3033 T N 1.261 115.872 114.554 0.096 0.000 2.788 3033 T HA 0.610 4.960 4.350 0.000 0.000 0.296 3033 T C -0.849 173.867 174.700 0.026 0.000 1.009 3033 T CA -0.174 61.885 62.100 -0.068 0.000 0.949 3033 T CB 0.159 69.007 68.868 -0.033 0.000 0.946 3033 T HN 0.494 nan 8.240 nan 0.000 0.453 3034 Y N 0.586 120.884 120.300 -0.003 0.000 2.788 3034 Y HA 0.728 5.278 4.550 0.000 0.000 0.335 3034 Y C -1.306 174.593 175.900 -0.003 0.000 1.287 3034 Y CA -1.665 56.434 58.100 -0.002 0.000 1.068 3034 Y CB 1.080 39.541 38.460 0.001 0.000 1.340 3034 Y HN 0.223 nan 8.280 nan 0.000 0.449 3035 Q N 1.745 121.688 119.800 0.239 0.000 2.347 3035 Q HA 0.764 5.104 4.340 0.000 0.000 0.262 3035 Q C -0.479 175.671 176.000 0.250 0.000 0.980 3035 Q CA -0.383 55.507 55.803 0.145 0.000 0.867 3035 Q CB 1.644 30.430 28.738 0.080 0.000 1.242 3035 Q HN 0.923 nan 8.270 nan 0.000 0.453 3036 A N 2.772 125.728 122.820 0.227 0.000 2.296 3036 A HA 0.638 4.958 4.320 0.000 0.000 0.264 3036 A C 0.331 177.968 177.584 0.089 0.000 1.097 3036 A CA 0.119 52.276 52.037 0.200 0.000 0.811 3036 A CB -0.090 19.023 19.000 0.189 0.000 1.072 3036 A HN 1.560 nan 8.150 nan 0.000 0.495 3037 A N -0.173 122.680 122.820 0.055 0.000 2.640 3037 A HA -0.146 4.174 4.320 0.000 0.000 0.300 3037 A C 1.110 178.707 177.584 0.022 0.000 1.499 3037 A CA 1.519 53.570 52.037 0.023 0.000 0.759 3037 A CB -1.595 17.410 19.000 0.009 0.000 1.048 3037 A HN 0.701 nan 8.150 nan 0.000 0.450 3038 K N -1.165 119.251 120.400 0.026 0.000 2.313 3038 K HA 0.240 4.560 4.320 0.000 0.000 0.197 3038 K C 0.549 177.156 176.600 0.013 0.000 1.061 3038 K CA 1.091 57.391 56.287 0.022 0.000 0.980 3038 K CB 0.285 32.804 32.500 0.031 0.000 0.888 3038 K HN 0.525 nan 8.250 nan 0.000 0.502 3039 V N 1.383 121.302 119.914 0.009 0.000 2.472 3039 V HA 0.424 4.544 4.120 0.000 0.000 0.290 3039 V C 0.710 176.806 176.094 0.004 0.000 1.037 3039 V CA -1.053 61.249 62.300 0.005 0.000 0.908 3039 V CB 1.320 33.143 31.823 0.001 0.000 0.985 3039 V HN 0.223 nan 8.190 nan 0.000 0.454 3040 G N 1.604 110.407 108.800 0.005 0.000 2.572 3040 G HA2 0.356 4.316 3.960 0.000 0.000 0.261 3040 G HA3 0.356 4.316 3.960 0.000 0.000 0.261 3040 G C 1.021 175.925 174.900 0.007 0.000 1.197 3040 G CA 0.004 45.107 45.100 0.006 0.000 0.870 3040 G HN 0.617 nan 8.290 nan 0.000 0.548 3041 V N 0.256 120.175 119.914 0.008 0.000 2.380 3041 V HA -0.166 3.954 4.120 0.000 0.000 0.251 3041 V C 2.230 178.330 176.094 0.011 0.000 1.063 3041 V CA 2.742 65.048 62.300 0.010 0.000 1.055 3041 V CB -0.424 31.406 31.823 0.012 0.000 0.657 3041 V HN 0.734 nan 8.190 nan 0.000 0.455 3042 D N -0.625 119.780 120.400 0.010 0.000 2.144 3042 D HA -0.142 4.498 4.640 0.000 0.000 0.200 3042 D C 2.141 178.447 176.300 0.010 0.000 0.978 3042 D CA 1.050 55.056 54.000 0.010 0.000 0.833 3042 D CB -0.177 40.628 40.800 0.009 0.000 0.961 3042 D HN 0.339 nan 8.370 nan 0.000 0.470 3043 K N 0.831 121.237 120.400 0.008 0.000 2.228 3043 K HA -0.054 4.266 4.320 0.000 0.000 0.202 3043 K C 2.083 178.688 176.600 0.008 0.000 1.051 3043 K CA 0.091 56.383 56.287 0.008 0.000 0.960 3043 K CB -0.255 32.249 32.500 0.006 0.000 0.743 3043 K HN 0.105 nan 8.250 nan 0.000 0.458 3044 L N 1.019 122.248 121.223 0.009 0.000 2.109 3044 L HA -0.013 4.327 4.340 0.000 0.000 0.207 3044 L C 2.079 178.959 176.870 0.017 0.000 1.086 3044 L CA 1.168 56.014 54.840 0.010 0.000 0.760 3044 L CB -0.137 41.928 42.059 0.010 0.000 0.910 3044 L HN 0.081 nan 8.230 nan 0.000 0.437 3045 I N -1.140 119.441 120.570 0.018 0.000 2.333 3045 I HA -0.183 3.987 4.170 0.000 0.000 0.246 3045 I C 2.356 178.488 176.117 0.025 0.000 1.106 3045 I CA 0.948 62.262 61.300 0.022 0.000 1.411 3045 I CB -0.383 37.628 38.000 0.018 0.000 1.082 3045 I HN 0.246 nan 8.210 nan 0.000 0.420 3046 A N 0.616 123.448 122.820 0.019 0.000 2.121 3046 A HA -0.048 4.272 4.320 0.000 0.000 0.218 3046 A C 2.241 179.836 177.584 0.017 0.000 1.154 3046 A CA 1.461 53.508 52.037 0.017 0.000 0.679 3046 A CB -1.018 17.990 19.000 0.013 0.000 0.795 3046 A HN 0.472 nan 8.150 nan 0.000 0.458 3047 G N -1.259 107.552 108.800 0.017 0.000 2.650 3047 G HA2 0.268 4.228 3.960 0.000 0.000 0.214 3047 G HA3 0.268 4.228 3.960 0.000 0.000 0.214 3047 G C 0.275 175.187 174.900 0.020 0.000 1.136 3047 G CA 0.868 45.976 45.100 0.014 0.000 0.789 3047 G HN 0.333 nan 8.290 nan 0.000 0.536 3048 V N 1.262 121.198 119.914 0.037 0.000 2.315 3048 V HA 0.216 4.336 4.120 0.000 0.000 0.265 3048 V C -1.758 174.379 176.094 0.072 0.000 1.019 3048 V CA -1.072 61.265 62.300 0.061 0.000 0.824 3048 V CB 1.802 33.686 31.823 0.102 0.000 1.072 3048 V HN -0.021 nan 8.190 nan 0.000 0.448 3049 P HA -0.075 nan 4.420 nan 0.000 0.220 3049 P C 1.079 178.425 177.300 0.077 0.000 1.148 3049 P CA 0.869 63.999 63.100 0.050 0.000 0.803 3049 P CB 0.353 32.072 31.700 0.031 0.000 0.782 3050 E N -1.071 119.196 120.200 0.111 0.000 2.516 3050 E HA -0.075 4.275 4.350 0.000 0.000 0.199 3050 E C 1.490 178.259 176.600 0.282 0.000 1.069 3050 E CA 0.238 56.752 56.400 0.190 0.000 0.876 3050 E CB -0.918 28.884 29.700 0.171 0.000 0.843 3050 E HN 0.127 nan 8.360 nan 0.000 0.530 3051 L N 0.433 121.770 121.223 0.189 0.000 2.141 3051 L HA -0.033 4.308 4.340 0.000 0.000 0.209 3051 L C 2.078 178.963 176.870 0.025 0.000 1.094 3051 L CA 1.511 56.401 54.840 0.084 0.000 0.763 3051 L CB -0.950 41.147 42.059 0.064 0.000 0.908 3051 L HN 0.187 nan 8.230 nan 0.000 0.437 3052 A N -0.877 121.969 122.820 0.043 0.000 1.940 3052 A HA -0.225 4.095 4.320 0.000 0.000 0.219 3052 A C 1.916 179.511 177.584 0.018 0.000 1.176 3052 A CA 1.913 53.965 52.037 0.024 0.000 0.631 3052 A CB -0.595 18.422 19.000 0.029 0.000 0.814 3052 A HN 0.486 nan 8.150 nan 0.000 0.446 3053 D N -0.309 120.113 120.400 0.037 0.000 2.312 3053 D HA -0.034 4.606 4.640 0.000 0.000 0.211 3053 D C 1.793 178.091 176.300 -0.004 0.000 0.964 3053 D CA 0.749 54.768 54.000 0.032 0.000 0.877 3053 D CB -0.057 40.785 40.800 0.070 0.000 0.924 3053 D HN 0.492 nan 8.370 nan 0.000 0.515 3054 L N -0.213 120.982 121.223 -0.047 0.000 2.202 3054 L HA 0.211 4.551 4.340 0.000 0.000 0.205 3054 L C 1.064 177.889 176.870 -0.074 0.000 1.083 3054 L CA 0.337 55.113 54.840 -0.108 0.000 0.790 3054 L CB 0.090 41.998 42.059 -0.251 0.000 0.942 3054 L HN -0.077 nan 8.230 nan 0.000 0.452 3055 A N -0.829 121.959 122.820 -0.054 0.000 2.515 3055 A HA 0.401 4.721 4.320 0.000 0.000 0.292 3055 A C -1.496 176.075 177.584 -0.022 0.000 1.065 3055 A CA -0.726 51.288 52.037 -0.037 0.000 0.641 3055 A CB 0.420 19.394 19.000 -0.044 0.000 1.306 3055 A HN 0.139 nan 8.150 nan 0.000 0.441 3056 N N 0.156 118.847 118.700 -0.015 0.000 2.406 3056 N HA 0.455 5.195 4.740 0.000 0.000 0.251 3056 N C -0.384 175.121 175.510 -0.008 0.000 1.069 3056 N CA -0.255 52.791 53.050 -0.008 0.000 0.947 3056 N CB 1.597 40.081 38.487 -0.005 0.000 1.111 3056 N HN 0.781 nan 8.380 nan 0.000 0.497 3057 V N 0.395 120.306 119.914 -0.005 0.000 2.483 3057 V HA 0.594 4.714 4.120 0.000 0.000 0.295 3057 V C -0.008 176.087 176.094 0.003 0.000 1.035 3057 V CA -0.888 61.410 62.300 -0.003 0.000 0.896 3057 V CB 1.737 33.557 31.823 -0.004 0.000 0.986 3057 V HN 0.606 nan 8.190 nan 0.000 0.447 3058 R N 2.288 122.790 120.500 0.004 0.000 2.621 3058 R HA 0.686 5.026 4.340 0.000 0.000 0.292 3058 R C -0.116 176.190 176.300 0.009 0.000 0.969 3058 R CA -0.231 55.873 56.100 0.007 0.000 0.887 3058 R CB 2.259 32.563 30.300 0.006 0.000 1.180 3058 R HN 1.132 nan 8.270 nan 0.000 0.450 3059 G N 1.622 110.428 108.800 0.010 0.000 2.371 3059 G HA2 0.362 4.322 3.960 0.000 0.000 0.326 3059 G HA3 0.362 4.322 3.960 0.000 0.000 0.326 3059 G C -1.117 173.791 174.900 0.012 0.000 1.127 3059 G CA -0.223 44.884 45.100 0.012 0.000 0.885 3059 G HN 0.567 nan 8.290 nan 0.000 0.477 3060 E N 0.904 121.113 120.200 0.015 0.000 2.274 3060 E HA 0.250 4.601 4.350 0.000 0.000 0.269 3060 E C -1.104 175.506 176.600 0.016 0.000 0.891 3060 E CA -0.694 55.715 56.400 0.015 0.000 0.784 3060 E CB 1.859 31.569 29.700 0.017 0.000 1.225 3060 E HN 0.343 nan 8.360 nan 0.000 0.412 3061 Q N 3.758 123.566 119.800 0.014 0.000 2.389 3061 Q HA 0.188 4.528 4.340 0.000 0.000 0.244 3061 Q C -0.049 175.959 176.000 0.013 0.000 1.056 3061 Q CA 0.022 55.832 55.803 0.012 0.000 0.908 3061 Q CB 1.124 29.867 28.738 0.009 0.000 1.273 3061 Q HN 0.546 nan 8.270 nan 0.000 0.471 3062 V N 4.367 124.291 119.914 0.017 0.000 2.488 3062 V HA -0.016 4.104 4.120 0.000 0.000 0.246 3062 V C 0.820 176.921 176.094 0.012 0.000 1.046 3062 V CA 1.839 64.151 62.300 0.020 0.000 1.053 3062 V CB -0.766 31.076 31.823 0.032 0.000 0.679 3062 V HN 0.879 nan 8.190 nan 0.000 0.458 3063 M N -1.495 118.108 119.600 0.004 0.000 2.895 3063 M HA 0.604 5.084 4.480 0.000 0.000 0.271 3063 M C -1.362 174.930 176.300 -0.013 0.000 1.174 3063 M CA -0.739 54.557 55.300 -0.006 0.000 0.816 3063 M CB 2.211 34.804 32.600 -0.012 0.000 1.647 3063 M HN -0.171 nan 8.290 nan 0.000 0.506 3064 Q N 2.327 122.117 119.800 -0.016 0.000 3.064 3064 Q HA 0.673 5.013 4.340 0.000 0.000 0.258 3064 Q C -1.770 174.217 176.000 -0.021 0.000 0.972 3064 Q CA -0.238 55.555 55.803 -0.016 0.000 0.761 3064 Q CB 0.607 29.341 28.738 -0.006 0.000 1.281 3064 Q HN 0.720 nan 8.270 nan 0.000 0.455 3065 I N -2.064 118.483 120.570 -0.039 0.000 3.108 3065 I HA 1.016 5.186 4.170 0.000 0.000 0.312 3065 I C -0.745 175.345 176.117 -0.046 0.000 1.095 3065 I CA -1.741 59.535 61.300 -0.041 0.000 1.000 3065 I CB 2.115 40.084 38.000 -0.051 0.000 1.229 3065 I HN 0.228 nan 8.210 nan 0.000 0.454 3066 A N 1.897 124.700 122.820 -0.029 0.000 2.276 3066 A HA 0.423 4.743 4.320 0.000 0.000 0.300 3066 A C 1.158 178.723 177.584 -0.032 0.000 1.235 3066 A CA 0.064 52.093 52.037 -0.013 0.000 0.867 3066 A CB 0.586 19.586 19.000 0.000 0.000 1.137 3066 A HN 0.998 nan 8.150 nan 0.000 0.527 3067 S N 2.061 117.734 115.700 -0.044 0.000 2.420 3067 S HA -0.210 4.260 4.470 0.000 0.000 0.237 3067 S C 1.452 176.067 174.600 0.026 0.000 1.023 3067 S CA 1.651 59.827 58.200 -0.040 0.000 0.991 3067 S CB -0.283 62.915 63.200 -0.004 0.000 0.792 3067 S HN 0.836 nan 8.310 nan 0.000 0.488 3068 E N 0.987 121.202 120.200 0.025 0.000 2.338 3068 E HA -0.022 4.328 4.350 0.000 0.000 0.197 3068 E C 0.953 177.556 176.600 0.005 0.000 1.007 3068 E CA 1.057 57.469 56.400 0.021 0.000 0.849 3068 E CB -0.567 29.137 29.700 0.008 0.000 0.774 3068 E HN 0.581 nan 8.360 nan 0.000 0.506 3069 S N 0.774 116.471 115.700 -0.005 0.000 2.582 3069 S HA 0.263 4.733 4.470 0.000 0.000 0.234 3069 S C 0.619 175.210 174.600 -0.015 0.000 0.961 3069 S CA -0.535 57.657 58.200 -0.013 0.000 0.953 3069 S CB -0.136 63.054 63.200 -0.017 0.000 0.800 3069 S HN 0.286 nan 8.310 nan 0.000 0.471 3070 I N 3.340 123.905 120.570 -0.009 0.000 2.634 3070 I HA 0.134 4.304 4.170 0.000 0.000 0.284 3070 I C 0.574 176.679 176.117 -0.020 0.000 1.124 3070 I CA 0.180 61.473 61.300 -0.012 0.000 1.417 3070 I CB 1.018 39.027 38.000 0.015 0.000 1.396 3070 I HN 0.209 nan 8.210 nan 0.000 0.571 3071 T N 2.366 116.901 114.554 -0.031 0.000 2.949 3071 T HA 0.326 4.676 4.350 0.000 0.000 0.287 3071 T C 0.826 175.483 174.700 -0.071 0.000 1.034 3071 T CA -0.834 61.241 62.100 -0.042 0.000 1.018 3071 T CB 1.260 70.108 68.868 -0.034 0.000 1.135 3071 T HN 0.562 nan 8.240 nan 0.000 0.532 3072 N N 0.726 119.376 118.700 -0.083 0.000 2.223 3072 N HA -0.086 4.654 4.740 0.000 0.000 0.185 3072 N C 1.244 176.686 175.510 -0.114 0.000 1.016 3072 N CA 0.986 53.959 53.050 -0.127 0.000 0.863 3072 N CB -0.382 38.046 38.487 -0.099 0.000 0.983 3072 N HN 0.605 nan 8.380 nan 0.000 0.429 3073 D N 0.405 120.765 120.400 -0.065 0.000 2.269 3073 D HA -0.073 4.567 4.640 0.000 0.000 0.208 3073 D C 0.852 177.131 176.300 -0.034 0.000 0.963 3073 D CA 0.636 54.611 54.000 -0.041 0.000 0.864 3073 D CB 0.006 40.792 40.800 -0.023 0.000 0.936 3073 D HN 0.235 nan 8.370 nan 0.000 0.505 3074 D N 0.384 120.759 120.400 -0.042 0.000 2.149 3074 D HA -0.030 4.610 4.640 0.000 0.000 0.201 3074 D C 2.374 178.660 176.300 -0.024 0.000 0.972 3074 D CA 0.171 54.157 54.000 -0.024 0.000 0.835 3074 D CB 0.020 40.807 40.800 -0.022 0.000 0.966 3074 D HN 0.229 nan 8.370 nan 0.000 0.476 3075 L N 0.349 121.514 121.223 -0.098 0.000 2.027 3075 L HA -0.122 4.218 4.340 0.000 0.000 0.206 3075 L C 2.552 179.393 176.870 -0.048 0.000 1.074 3075 L CA 0.719 55.448 54.840 -0.186 0.000 0.745 3075 L CB -0.317 41.388 42.059 -0.590 0.000 0.898 3075 L HN 0.051 nan 8.230 nan 0.000 0.433 3076 L N -0.294 120.905 121.223 -0.039 0.000 2.046 3076 L HA -0.241 4.099 4.340 0.000 0.000 0.208 3076 L C 2.674 179.601 176.870 0.095 0.000 1.077 3076 L CA 1.055 55.950 54.840 0.092 0.000 0.747 3076 L CB -0.426 41.663 42.059 0.051 0.000 0.896 3076 L HN 0.209 nan 8.230 nan 0.000 0.432 3077 K N 0.706 121.138 120.400 0.053 0.000 2.009 3077 K HA -0.227 4.093 4.320 0.000 0.000 0.210 3077 K C 1.954 178.597 176.600 0.070 0.000 1.049 3077 K CA 1.638 57.955 56.287 0.049 0.000 0.929 3077 K CB -0.583 31.935 32.500 0.029 0.000 0.714 3077 K HN 0.058 nan 8.250 nan 0.000 0.440 3078 L N 0.241 121.515 121.223 0.085 0.000 2.017 3078 L HA 0.048 4.388 4.340 0.000 0.000 0.208 3078 L C 2.140 179.092 176.870 0.136 0.000 1.073 3078 L CA 2.381 57.285 54.840 0.107 0.000 0.745 3078 L CB -1.189 40.947 42.059 0.128 0.000 0.894 3078 L HN 0.332 nan 8.230 nan 0.000 0.432 3079 G N -0.738 108.188 108.800 0.209 0.000 2.440 3079 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 3079 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 3079 G C 1.678 176.645 174.900 0.112 0.000 1.154 3079 G CA 0.931 46.161 45.100 0.218 0.000 0.767 3079 G HN 0.424 nan 8.290 nan 0.000 0.552 3080 K N -0.245 120.217 120.400 0.103 0.000 2.155 3080 K HA 0.010 4.330 4.320 0.000 0.000 0.203 3080 K C 2.551 179.181 176.600 0.050 0.000 1.052 3080 K CA 0.796 57.121 56.287 0.065 0.000 0.948 3080 K CB -0.026 32.509 32.500 0.059 0.000 0.728 3080 K HN 0.098 nan 8.250 nan 0.000 0.448 3081 R N 1.210 121.743 120.500 0.055 0.000 2.115 3081 R HA -0.061 4.279 4.340 0.000 0.000 0.230 3081 R C 1.819 178.144 176.300 0.041 0.000 1.111 3081 R CA 1.030 57.156 56.100 0.044 0.000 0.976 3081 R CB -0.444 29.883 30.300 0.046 0.000 0.870 3081 R HN -0.060 nan 8.270 nan 0.000 0.445 3082 V N 0.597 120.541 119.914 0.049 0.000 2.358 3082 V HA -0.146 3.974 4.120 0.000 0.000 0.246 3082 V C 2.319 178.430 176.094 0.028 0.000 1.047 3082 V CA 1.821 64.145 62.300 0.041 0.000 1.035 3082 V CB -0.885 30.968 31.823 0.049 0.000 0.658 3082 V HN 0.506 nan 8.190 nan 0.000 0.452 3083 A N -0.261 122.574 122.820 0.026 0.000 1.940 3083 A HA -0.261 4.059 4.320 0.000 0.000 0.219 3083 A C 2.163 179.757 177.584 0.016 0.000 1.176 3083 A CA 2.019 54.066 52.037 0.016 0.000 0.631 3083 A CB -0.442 18.566 19.000 0.014 0.000 0.814 3083 A HN 0.651 nan 8.150 nan 0.000 0.446 3084 E N -0.688 119.524 120.200 0.020 0.000 2.072 3084 E HA -0.128 4.222 4.350 0.000 0.000 0.191 3084 E C 1.808 178.417 176.600 0.014 0.000 0.985 3084 E CA 0.855 57.264 56.400 0.016 0.000 0.801 3084 E CB -0.195 29.516 29.700 0.018 0.000 0.750 3084 E HN 0.386 nan 8.360 nan 0.000 0.452 3085 L N 0.804 122.037 121.223 0.017 0.000 2.046 3085 L HA -0.109 4.231 4.340 0.000 0.000 0.208 3085 L C 2.365 179.242 176.870 0.012 0.000 1.077 3085 L CA 1.706 56.554 54.840 0.015 0.000 0.747 3085 L CB -1.334 40.736 42.059 0.018 0.000 0.896 3085 L HN 0.067 nan 8.230 nan 0.000 0.432 3086 A N -0.703 122.125 122.820 0.013 0.000 1.933 3086 A HA -0.205 4.115 4.320 0.000 0.000 0.218 3086 A C 1.941 179.528 177.584 0.006 0.000 1.175 3086 A CA 1.791 53.834 52.037 0.010 0.000 0.628 3086 A CB -0.522 18.485 19.000 0.011 0.000 0.814 3086 A HN 0.406 nan 8.150 nan 0.000 0.444 3087 D N -0.067 120.336 120.400 0.006 0.000 2.264 3087 D HA -0.007 4.633 4.640 0.000 0.000 0.208 3087 D C 1.035 177.337 176.300 0.003 0.000 0.966 3087 D CA 0.892 54.894 54.000 0.004 0.000 0.864 3087 D CB -0.284 40.519 40.800 0.005 0.000 0.933 3087 D HN 0.330 nan 8.370 nan 0.000 0.499 3088 S N 0.177 115.880 115.700 0.005 0.000 2.531 3088 S HA 0.050 4.520 4.470 0.000 0.000 0.279 3088 S C 1.021 175.622 174.600 0.002 0.000 1.305 3088 S CA -0.523 57.679 58.200 0.004 0.000 1.058 3088 S CB 0.575 63.778 63.200 0.005 0.000 0.899 3088 S HN -0.021 nan 8.310 nan 0.000 0.493 3089 N N 3.112 121.812 118.700 0.001 0.000 2.331 3089 N HA -0.014 4.726 4.740 0.000 0.000 0.180 3089 N C 0.528 176.038 175.510 -0.001 0.000 1.019 3089 N CA 0.815 53.864 53.050 -0.001 0.000 0.881 3089 N CB 0.073 38.559 38.487 -0.002 0.000 0.972 3089 N HN 0.600 nan 8.380 nan 0.000 0.435 3090 D N 0.056 120.456 120.400 0.000 0.000 2.352 3090 D HA 0.034 4.674 4.640 0.000 0.000 0.232 3090 D C -0.454 175.846 176.300 0.001 0.000 1.055 3090 D CA 0.446 54.447 54.000 0.001 0.000 0.891 3090 D CB 0.422 41.223 40.800 0.001 0.000 0.897 3090 D HN 0.015 nan 8.370 nan 0.000 0.529 3091 V N 1.501 121.416 119.914 0.002 0.000 2.483 3091 V HA 0.120 4.240 4.120 0.000 0.000 0.297 3091 V C 0.436 176.531 176.094 0.001 0.000 1.027 3091 V CA -0.613 61.689 62.300 0.002 0.000 0.855 3091 V CB 2.545 34.371 31.823 0.006 0.000 0.995 3091 V HN -0.149 nan 8.190 nan 0.000 0.424 3092 D N 3.138 123.537 120.400 -0.000 0.000 2.323 3092 D HA 0.214 4.854 4.640 0.000 0.000 0.218 3092 D C 0.836 177.137 176.300 0.001 0.000 0.973 3092 D CA 1.000 54.999 54.000 -0.001 0.000 0.890 3092 D CB 1.213 42.010 40.800 -0.005 0.000 1.011 3092 D HN 0.674 nan 8.370 nan 0.000 0.499 3093 G N 0.041 108.842 108.800 0.002 0.000 2.660 3093 G HA2 0.646 4.606 3.960 0.000 0.000 0.294 3093 G HA3 0.646 4.606 3.960 0.000 0.000 0.294 3093 G C -1.368 173.537 174.900 0.008 0.000 1.369 3093 G CA -0.555 44.549 45.100 0.006 0.000 0.912 3093 G HN -0.021 nan 8.290 nan 0.000 0.479 3094 I N 0.487 121.065 120.570 0.013 0.000 2.499 3094 I HA 0.427 4.597 4.170 0.000 0.000 0.288 3094 I C -0.705 175.423 176.117 0.018 0.000 1.048 3094 I CA -1.014 60.296 61.300 0.017 0.000 1.062 3094 I CB 2.463 40.477 38.000 0.023 0.000 1.238 3094 I HN 0.126 nan 8.210 nan 0.000 0.426 3095 V N 7.168 127.092 119.914 0.017 0.000 2.448 3095 V HA 0.503 4.623 4.120 0.000 0.000 0.295 3095 V C -0.248 175.863 176.094 0.029 0.000 1.025 3095 V CA -0.448 61.862 62.300 0.017 0.000 0.859 3095 V CB 2.080 33.907 31.823 0.008 0.000 0.988 3095 V HN 0.465 nan 8.190 nan 0.000 0.431 3096 I N 4.097 124.689 120.570 0.037 0.000 2.382 3096 I HA 0.358 4.528 4.170 0.000 0.000 0.286 3096 I C 0.415 176.576 176.117 0.074 0.000 1.002 3096 I CA -0.338 60.999 61.300 0.062 0.000 1.135 3096 I CB 2.199 40.248 38.000 0.082 0.000 1.288 3096 I HN 0.695 nan 8.210 nan 0.000 0.448 3097 T N 2.340 116.938 114.554 0.073 0.000 2.729 3097 T HA 0.328 4.678 4.350 0.000 0.000 0.296 3097 T C -0.413 174.361 174.700 0.124 0.000 0.928 3097 T CA -0.402 61.742 62.100 0.074 0.000 1.045 3097 T CB 0.500 69.393 68.868 0.041 0.000 0.902 3097 T HN 0.488 nan 8.240 nan 0.000 0.500 3098 H N 1.600 120.679 119.070 0.015 0.000 2.806 3098 H HA 0.479 5.035 4.556 0.000 0.000 0.367 3098 H C 0.438 175.794 175.328 0.046 0.000 1.136 3098 H CA -0.514 55.552 56.048 0.030 0.000 1.178 3098 H CB 1.840 31.620 29.762 0.030 0.000 1.718 3098 H HN 0.981 nan 8.280 nan 0.000 0.540 3099 G N 1.297 110.120 108.800 0.039 0.000 2.432 3099 G HA2 0.014 3.974 3.960 0.000 0.000 0.239 3099 G HA3 0.014 3.974 3.960 0.000 0.000 0.239 3099 G C 1.211 176.294 174.900 0.305 0.000 1.291 3099 G CA 0.334 45.511 45.100 0.128 0.000 0.863 3099 G HN 0.723 nan 8.290 nan 0.000 0.560 3100 T N -0.201 114.521 114.554 0.280 0.000 2.881 3100 T HA -0.144 4.206 4.350 0.000 0.000 0.270 3100 T C 1.538 176.450 174.700 0.355 0.000 1.068 3100 T CA 1.671 64.015 62.100 0.406 0.000 1.131 3100 T CB -0.153 68.963 68.868 0.414 0.000 0.871 3100 T HN 0.379 nan 8.240 nan 0.000 0.479 3101 D N 2.294 122.827 120.400 0.223 0.000 2.116 3101 D HA -0.072 4.568 4.640 0.000 0.000 0.193 3101 D C 2.077 178.478 176.300 0.169 0.000 0.998 3101 D CA 2.141 56.229 54.000 0.148 0.000 0.836 3101 D CB -0.454 40.404 40.800 0.096 0.000 0.951 3101 D HN 0.735 nan 8.370 nan 0.000 0.449 3102 T N -2.288 112.404 114.554 0.230 0.000 3.182 3102 T HA 0.246 4.596 4.350 0.000 0.000 0.277 3102 T C 1.590 176.410 174.700 0.199 0.000 1.013 3102 T CA -0.353 61.876 62.100 0.215 0.000 0.900 3102 T CB -0.270 68.716 68.868 0.196 0.000 1.098 3102 T HN 0.040 nan 8.240 nan 0.000 0.543 3103 L N 2.034 123.392 121.223 0.224 0.000 2.042 3103 L HA -0.151 4.189 4.340 0.000 0.000 0.210 3103 L C 2.845 179.710 176.870 -0.008 0.000 1.076 3103 L CA 2.339 57.169 54.840 -0.016 0.000 0.749 3103 L CB -0.289 41.825 42.059 0.091 0.000 0.893 3103 L HN 0.540 nan 8.230 nan 0.000 0.432 3104 E N -0.648 119.662 120.200 0.185 0.000 2.204 3104 E HA -0.276 4.074 4.350 0.000 0.000 0.195 3104 E C 1.614 178.311 176.600 0.162 0.000 0.990 3104 E CA 1.541 58.053 56.400 0.186 0.000 0.821 3104 E CB -0.352 29.498 29.700 0.250 0.000 0.750 3104 E HN 0.680 nan 8.360 nan 0.000 0.477 3105 E N 0.663 120.947 120.200 0.139 0.000 2.033 3105 E HA -0.079 4.271 4.350 0.000 0.000 0.189 3105 E C 2.172 178.859 176.600 0.146 0.000 0.979 3105 E CA 1.574 58.067 56.400 0.156 0.000 0.802 3105 E CB -0.105 29.662 29.700 0.112 0.000 0.763 3105 E HN 0.238 nan 8.360 nan 0.000 0.449 3106 T N 1.319 115.893 114.554 0.033 0.000 2.746 3106 T HA -0.143 4.207 4.350 0.000 0.000 0.267 3106 T C 2.054 176.811 174.700 0.096 0.000 1.039 3106 T CA 1.228 63.342 62.100 0.023 0.000 1.142 3106 T CB -0.246 68.473 68.868 -0.248 0.000 0.866 3106 T HN 0.239 nan 8.240 nan 0.000 0.444 3107 A N 0.650 123.490 122.820 0.033 0.000 1.902 3107 A HA -0.125 4.195 4.320 0.000 0.000 0.217 3107 A C 2.138 179.843 177.584 0.203 0.000 1.181 3107 A CA 1.472 53.554 52.037 0.074 0.000 0.623 3107 A CB -0.941 18.073 19.000 0.023 0.000 0.818 3107 A HN 0.536 nan 8.150 nan 0.000 0.443 3108 Y N -0.842 119.511 120.300 0.089 0.000 2.263 3108 Y HA -0.111 4.439 4.550 0.000 0.000 0.292 3108 Y C 1.907 177.883 175.900 0.127 0.000 1.130 3108 Y CA 0.799 58.965 58.100 0.110 0.000 1.179 3108 Y CB -0.813 37.718 38.460 0.119 0.000 0.998 3108 Y HN 0.369 nan 8.280 nan 0.000 0.532 3109 F N 0.178 120.129 119.950 0.001 0.000 2.102 3109 F HA -0.227 4.301 4.527 0.000 0.000 0.298 3109 F C 1.972 177.737 175.800 -0.059 0.000 1.105 3109 F CA 1.794 59.728 58.000 -0.111 0.000 1.239 3109 F CB -0.700 38.265 39.000 -0.058 0.000 0.991 3109 F HN -0.008 nan 8.300 nan 0.000 0.474 3110 L N 0.195 121.398 121.223 -0.032 0.000 2.083 3110 L HA -0.241 4.099 4.340 0.000 0.000 0.209 3110 L C 2.201 179.023 176.870 -0.080 0.000 1.083 3110 L CA 1.590 56.364 54.840 -0.111 0.000 0.752 3110 L CB -0.957 41.126 42.059 0.040 0.000 0.899 3110 L HN 0.236 nan 8.230 nan 0.000 0.433 3111 N N 0.293 119.006 118.700 0.021 0.000 2.223 3111 N HA -0.157 4.583 4.740 0.000 0.000 0.185 3111 N C 1.738 177.304 175.510 0.093 0.000 1.016 3111 N CA 1.241 54.355 53.050 0.107 0.000 0.863 3111 N CB -0.018 38.616 38.487 0.245 0.000 0.983 3111 N HN 0.242 nan 8.380 nan 0.000 0.429 3112 L N -0.790 120.403 121.223 -0.050 0.000 2.249 3112 L HA 0.058 4.398 4.340 0.000 0.000 0.207 3112 L C 1.795 178.640 176.870 -0.043 0.000 1.090 3112 L CA 0.484 55.309 54.840 -0.025 0.000 0.802 3112 L CB -0.031 41.870 42.059 -0.263 0.000 0.947 3112 L HN 0.138 nan 8.230 nan 0.000 0.453 3113 V N -4.924 114.839 119.914 -0.252 0.000 3.661 3113 V HA 0.181 4.301 4.120 0.000 0.000 0.271 3113 V C 0.640 176.651 176.094 -0.139 0.000 1.315 3113 V CA -0.213 61.945 62.300 -0.238 0.000 1.072 3113 V CB 0.070 31.582 31.823 -0.518 0.000 0.830 3113 V HN 0.162 nan 8.190 nan 0.000 0.443 3114 Q N 1.948 121.687 119.800 -0.103 0.000 2.377 3114 Q HA 0.386 4.726 4.340 0.000 0.000 0.249 3114 Q C -0.608 175.389 176.000 -0.004 0.000 1.005 3114 Q CA 0.193 55.970 55.803 -0.044 0.000 0.912 3114 Q CB 1.529 30.251 28.738 -0.026 0.000 1.223 3114 Q HN 0.471 nan 8.270 nan 0.000 0.459 3115 K N 1.875 122.271 120.400 -0.006 0.000 2.307 3115 K HA 0.180 4.500 4.320 0.000 0.000 0.240 3115 K C -0.504 176.097 176.600 0.001 0.000 1.214 3115 K CA 0.073 56.359 56.287 -0.001 0.000 1.149 3115 K CB 0.253 32.747 32.500 -0.011 0.000 1.668 3115 K HN 0.415 nan 8.250 nan 0.000 0.314 3116 T N -0.360 114.202 114.554 0.014 0.000 2.894 3116 T HA 0.104 4.454 4.350 0.000 0.000 0.309 3116 T C -0.206 174.510 174.700 0.027 0.000 1.208 3116 T CA -0.805 61.303 62.100 0.013 0.000 1.016 3116 T CB 0.984 69.859 68.868 0.012 0.000 1.192 3116 T HN 0.515 nan 8.240 nan 0.000 0.491 3117 D N 1.880 122.290 120.400 0.017 0.000 2.349 3117 D HA 0.086 4.726 4.640 0.000 0.000 0.214 3117 D C 0.129 176.437 176.300 0.014 0.000 1.063 3117 D CA -0.217 53.796 54.000 0.021 0.000 0.847 3117 D CB 0.350 41.152 40.800 0.003 0.000 0.933 3117 D HN 0.405 nan 8.370 nan 0.000 0.513 3118 K N 1.662 122.070 120.400 0.012 0.000 2.382 3118 K HA 0.208 4.529 4.320 0.000 0.000 0.275 3118 K C -2.464 174.147 176.600 0.019 0.000 1.009 3118 K CA -1.385 54.908 56.287 0.011 0.000 0.970 3118 K CB 0.368 32.873 32.500 0.009 0.000 0.934 3118 K HN -0.013 nan 8.250 nan 0.000 0.479 3119 P HA 0.060 nan 4.420 nan 0.000 0.266 3119 P C -0.738 176.580 177.300 0.030 0.000 1.215 3119 P CA 0.396 63.515 63.100 0.032 0.000 0.763 3119 P CB 0.317 32.040 31.700 0.039 0.000 0.806 3120 I N 4.023 124.613 120.570 0.034 0.000 2.382 3120 I HA 0.263 4.433 4.170 0.000 0.000 0.285 3120 I C -0.460 175.675 176.117 0.030 0.000 1.007 3120 I CA -0.816 60.503 61.300 0.031 0.000 1.142 3120 I CB 1.600 39.619 38.000 0.032 0.000 1.289 3120 I HN -0.024 nan 8.210 nan 0.000 0.453 3121 V N 7.185 127.113 119.914 0.023 0.000 2.448 3121 V HA 0.424 4.544 4.120 0.000 0.000 0.295 3121 V C -0.015 176.080 176.094 0.001 0.000 1.025 3121 V CA -0.738 61.569 62.300 0.012 0.000 0.859 3121 V CB 2.109 33.938 31.823 0.009 0.000 0.988 3121 V HN 0.356 nan 8.190 nan 0.000 0.431 3122 V N 5.330 125.231 119.914 -0.021 0.000 2.435 3122 V HA 0.696 4.816 4.120 0.000 0.000 0.290 3122 V C -0.178 175.877 176.094 -0.066 0.000 1.030 3122 V CA -0.539 61.740 62.300 -0.036 0.000 0.881 3122 V CB 1.778 33.556 31.823 -0.074 0.000 0.983 3122 V HN 0.629 nan 8.190 nan 0.000 0.445 3123 V N 3.387 123.281 119.914 -0.032 0.000 2.971 3123 V HA 1.034 5.154 4.120 0.000 0.000 0.309 3123 V C 0.026 176.117 176.094 -0.005 0.000 1.130 3123 V CA 0.515 62.788 62.300 -0.045 0.000 0.964 3123 V CB 2.220 34.031 31.823 -0.019 0.000 1.029 3123 V HN 1.094 nan 8.190 nan 0.000 0.427 3124 G N 2.726 111.515 108.800 -0.017 0.000 2.749 3124 G HA2 0.813 4.773 3.960 0.000 0.000 0.300 3124 G HA3 0.813 4.773 3.960 0.000 0.000 0.300 3124 G C -0.975 173.950 174.900 0.042 0.000 1.352 3124 G CA 0.016 45.139 45.100 0.038 0.000 0.789 3124 G HN 1.607 nan 8.290 nan 0.000 0.509 3125 S N -1.466 114.270 115.700 0.060 0.000 2.579 3125 S HA 0.541 5.011 4.470 0.000 0.000 0.272 3125 S C 0.330 174.966 174.600 0.060 0.000 1.141 3125 S CA -0.707 57.521 58.200 0.046 0.000 0.843 3125 S CB 1.985 65.182 63.200 -0.006 0.000 1.122 3125 S HN 0.336 nan 8.310 nan 0.000 0.468 3126 M N 0.452 120.086 119.600 0.056 0.000 2.465 3126 M HA 0.279 4.759 4.480 0.000 0.000 0.249 3126 M C 0.303 176.606 176.300 0.005 0.000 1.130 3126 M CA 0.658 55.996 55.300 0.064 0.000 1.067 3126 M CB -0.715 31.931 32.600 0.076 0.000 1.394 3126 M HN 0.653 nan 8.290 nan 0.000 0.483 3127 R N 0.789 121.248 120.500 -0.068 0.000 2.686 3127 R HA 0.453 4.793 4.340 0.000 0.000 0.286 3127 R C -2.514 173.629 176.300 -0.262 0.000 0.969 3127 R CA -1.674 54.342 56.100 -0.141 0.000 0.898 3127 R CB 1.600 31.864 30.300 -0.060 0.000 1.183 3127 R HN -0.077 nan 8.270 nan 0.000 0.456 3128 P HA 0.001 nan 4.420 nan 0.000 0.274 3128 P C 0.391 177.587 177.300 -0.173 0.000 1.231 3128 P CA -0.108 62.759 63.100 -0.387 0.000 0.790 3128 P CB 0.949 32.356 31.700 -0.487 0.000 0.951 3129 G N 1.551 110.279 108.800 -0.120 0.000 2.516 3129 G HA2 -0.241 3.719 3.960 0.000 0.000 0.221 3129 G HA3 -0.241 3.719 3.960 0.000 0.000 0.221 3129 G C 1.210 176.082 174.900 -0.047 0.000 1.107 3129 G CA 1.307 46.367 45.100 -0.066 0.000 0.747 3129 G HN 0.645 nan 8.290 nan 0.000 0.567 3130 T N -2.059 112.466 114.554 -0.048 0.000 3.081 3130 T HA 0.554 4.904 4.350 0.000 0.000 0.255 3130 T C 1.284 175.973 174.700 -0.018 0.000 1.113 3130 T CA 0.478 62.564 62.100 -0.023 0.000 1.082 3130 T CB 0.202 69.065 68.868 -0.008 0.000 0.939 3130 T HN 0.366 nan 8.240 nan 0.000 0.506 3131 A N 2.786 125.588 122.820 -0.030 0.000 2.332 3131 A HA 0.673 4.993 4.320 0.000 0.000 0.258 3131 A C 0.615 178.190 177.584 -0.016 0.000 1.087 3131 A CA -0.943 51.084 52.037 -0.017 0.000 0.802 3131 A CB -0.015 18.972 19.000 -0.023 0.000 1.042 3131 A HN 0.696 nan 8.150 nan 0.000 0.489 3132 M N 0.022 119.617 119.600 -0.008 0.000 2.233 3132 M HA 0.471 4.951 4.480 0.000 0.000 0.350 3132 M C 0.148 176.442 176.300 -0.011 0.000 1.176 3132 M CA 0.566 55.861 55.300 -0.009 0.000 1.150 3132 M CB 0.463 33.060 32.600 -0.005 0.000 1.530 3132 M HN 0.787 nan 8.290 nan 0.000 0.459 3133 S N 0.372 116.064 115.700 -0.013 0.000 3.698 3133 S HA -0.114 4.356 4.470 0.000 0.000 0.338 3133 S C 0.254 174.845 174.600 -0.016 0.000 1.089 3133 S CA 0.537 58.729 58.200 -0.013 0.000 0.991 3133 S CB -2.036 61.158 63.200 -0.009 0.000 0.909 3133 S HN 1.154 nan 8.310 nan 0.000 0.485 3134 A N 1.562 124.369 122.820 -0.022 0.000 2.488 3134 A HA 0.379 4.699 4.320 0.000 0.000 0.249 3134 A C 1.242 178.812 177.584 -0.022 0.000 1.083 3134 A CA 0.269 52.288 52.037 -0.030 0.000 0.768 3134 A CB 0.248 19.224 19.000 -0.039 0.000 1.017 3134 A HN 0.545 nan 8.150 nan 0.000 0.496 3135 D N 2.772 123.162 120.400 -0.018 0.000 2.355 3135 D HA -0.027 4.614 4.640 0.000 0.000 0.218 3135 D C 1.353 177.653 176.300 0.000 0.000 1.004 3135 D CA 0.953 54.951 54.000 -0.004 0.000 0.880 3135 D CB -0.494 40.312 40.800 0.009 0.000 0.911 3135 D HN 0.532 nan 8.370 nan 0.000 0.528 3136 G N 1.033 109.826 108.800 -0.011 0.000 2.418 3136 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 3136 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 3136 G C 1.488 176.395 174.900 0.012 0.000 1.158 3136 G CA 1.240 46.338 45.100 -0.004 0.000 0.771 3136 G HN 0.139 nan 8.290 nan 0.000 0.545 3137 M N 0.008 119.612 119.600 0.007 0.000 2.065 3137 M HA 0.028 4.508 4.480 0.000 0.000 0.259 3137 M C 2.308 178.636 176.300 0.047 0.000 1.069 3137 M CA 0.969 56.280 55.300 0.019 0.000 1.110 3137 M CB -1.075 31.522 32.600 -0.005 0.000 1.328 3137 M HN 0.203 nan 8.290 nan 0.000 0.405 3138 L N 0.307 121.545 121.223 0.024 0.000 2.141 3138 L HA -0.135 4.205 4.340 0.000 0.000 0.209 3138 L C 1.943 178.871 176.870 0.097 0.000 1.094 3138 L CA 1.739 56.608 54.840 0.048 0.000 0.763 3138 L CB -0.872 41.190 42.059 0.005 0.000 0.908 3138 L HN 0.297 nan 8.230 nan 0.000 0.437 3139 N N -0.586 118.150 118.700 0.060 0.000 2.120 3139 N HA -0.186 4.554 4.740 0.000 0.000 0.188 3139 N C 1.901 177.445 175.510 0.057 0.000 1.024 3139 N CA 1.324 54.403 53.050 0.048 0.000 0.852 3139 N CB -0.379 38.123 38.487 0.026 0.000 1.003 3139 N HN 0.348 nan 8.380 nan 0.000 0.424 3140 L N -0.485 120.779 121.223 0.068 0.000 2.093 3140 L HA -0.167 4.173 4.340 0.000 0.000 0.208 3140 L C 2.086 179.008 176.870 0.088 0.000 1.085 3140 L CA 1.161 56.038 54.840 0.063 0.000 0.755 3140 L CB -0.322 41.773 42.059 0.059 0.000 0.904 3140 L HN 0.171 nan 8.230 nan 0.000 0.435 3141 Y N 1.214 121.514 120.300 -0.001 0.000 2.114 3141 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 3141 Y C 2.436 178.337 175.900 0.001 0.000 1.143 3141 Y CA 2.079 60.180 58.100 0.001 0.000 1.135 3141 Y CB -0.171 38.291 38.460 0.002 0.000 0.980 3141 Y HN 0.257 nan 8.280 nan 0.000 0.499 3142 N N 0.325 119.120 118.700 0.158 0.000 2.223 3142 N HA -0.161 4.579 4.740 0.000 0.000 0.185 3142 N C 1.886 177.387 175.510 -0.016 0.000 1.016 3142 N CA 1.288 54.374 53.050 0.060 0.000 0.863 3142 N CB -0.705 37.829 38.487 0.078 0.000 0.983 3142 N HN 0.531 nan 8.380 nan 0.000 0.429 3143 A N 0.433 123.248 122.820 -0.007 0.000 1.877 3143 A HA -0.077 4.243 4.320 0.000 0.000 0.216 3143 A C 2.427 179.986 177.584 -0.042 0.000 1.186 3143 A CA 1.392 53.418 52.037 -0.019 0.000 0.620 3143 A CB -0.779 18.217 19.000 -0.006 0.000 0.822 3143 A HN 0.103 nan 8.150 nan 0.000 0.443 3144 V N -0.122 119.748 119.914 -0.073 0.000 2.427 3144 V HA -0.193 3.927 4.120 0.000 0.000 0.248 3144 V C 3.019 179.032 176.094 -0.134 0.000 1.051 3144 V CA 1.701 63.942 62.300 -0.099 0.000 1.048 3144 V CB -1.211 30.539 31.823 -0.122 0.000 0.666 3144 V HN 0.613 nan 8.190 nan 0.000 0.456 3145 A N -0.033 122.667 122.820 -0.200 0.000 1.908 3145 A HA -0.166 4.154 4.320 0.000 0.000 0.218 3145 A C 2.371 179.907 177.584 -0.081 0.000 1.181 3145 A CA 2.202 54.128 52.037 -0.185 0.000 0.627 3145 A CB -0.636 18.238 19.000 -0.209 0.000 0.818 3145 A HN 0.352 nan 8.150 nan 0.000 0.445 3146 V N -0.453 119.432 119.914 -0.048 0.000 2.453 3146 V HA -0.137 3.983 4.120 0.000 0.000 0.247 3146 V C 2.946 179.058 176.094 0.031 0.000 1.048 3146 V CA 1.642 63.946 62.300 0.006 0.000 1.049 3146 V CB -0.995 30.831 31.823 0.005 0.000 0.672 3146 V HN 0.598 nan 8.190 nan 0.000 0.457 3147 A N 0.621 123.443 122.820 0.003 0.000 2.015 3147 A HA -0.112 4.208 4.320 0.000 0.000 0.219 3147 A C 2.259 179.844 177.584 0.002 0.000 1.163 3147 A CA 1.675 53.718 52.037 0.009 0.000 0.646 3147 A CB -0.404 18.595 19.000 -0.002 0.000 0.806 3147 A HN 0.660 nan 8.150 nan 0.000 0.448 3148 S N -0.632 115.058 115.700 -0.015 0.000 2.577 3148 S HA 0.117 4.587 4.470 0.000 0.000 0.219 3148 S C 0.324 174.918 174.600 -0.009 0.000 0.962 3148 S CA -0.437 57.751 58.200 -0.019 0.000 0.921 3148 S CB -0.302 62.874 63.200 -0.040 0.000 0.789 3148 S HN 0.401 nan 8.310 nan 0.000 0.497 3149 N N 2.238 120.945 118.700 0.012 0.000 2.422 3149 N HA 0.241 4.981 4.740 0.000 0.000 0.266 3149 N C 0.701 176.228 175.510 0.028 0.000 1.007 3149 N CA -0.293 52.773 53.050 0.027 0.000 0.941 3149 N CB 1.233 39.761 38.487 0.068 0.000 1.115 3149 N HN 0.014 nan 8.380 nan 0.000 0.492 3150 K N 2.194 122.596 120.400 0.003 0.000 2.152 3150 K HA -0.121 4.199 4.320 0.000 0.000 0.206 3150 K C 0.020 176.596 176.600 -0.040 0.000 1.048 3150 K CA 1.184 57.461 56.287 -0.017 0.000 0.933 3150 K CB 0.240 32.725 32.500 -0.025 0.000 0.721 3150 K HN 0.560 nan 8.250 nan 0.000 0.447 3151 D N -0.287 120.096 120.400 -0.029 0.000 2.348 3151 D HA -0.030 4.610 4.640 0.000 0.000 0.216 3151 D C 1.447 177.633 176.300 -0.190 0.000 0.970 3151 D CA 0.547 54.476 54.000 -0.118 0.000 0.889 3151 D CB 0.157 40.927 40.800 -0.050 0.000 0.912 3151 D HN 0.032 nan 8.370 nan 0.000 0.524 3152 S N 0.028 115.737 115.700 0.014 0.000 2.489 3152 S HA 0.036 4.507 4.470 0.000 0.000 0.228 3152 S C 0.882 175.455 174.600 -0.044 0.000 0.995 3152 S CA 0.040 58.293 58.200 0.087 0.000 0.934 3152 S CB 0.319 63.633 63.200 0.190 0.000 0.771 3152 S HN 0.233 nan 8.310 nan 0.000 0.522 3153 R N 0.651 121.109 120.500 -0.070 0.000 2.590 3153 R HA 0.338 4.678 4.340 0.000 0.000 0.274 3153 R C 1.349 177.596 176.300 -0.088 0.000 1.061 3153 R CA 0.669 56.734 56.100 -0.059 0.000 1.081 3153 R CB -0.026 30.245 30.300 -0.049 0.000 0.984 3153 R HN 0.288 nan 8.270 nan 0.000 0.448 3154 G N 1.644 110.427 108.800 -0.027 0.000 2.155 3154 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 3154 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 3154 G C 0.659 175.568 174.900 0.015 0.000 0.983 3154 G CA 0.215 45.329 45.100 0.024 0.000 0.676 3154 G HN 0.516 nan 8.290 nan 0.000 0.528 3155 K N 0.240 120.577 120.400 -0.106 0.000 2.367 3155 K HA 0.419 4.739 4.320 0.000 0.000 0.194 3155 K C 1.579 177.947 176.600 -0.386 0.000 1.027 3155 K CA 0.985 57.145 56.287 -0.212 0.000 1.075 3155 K CB 0.370 32.756 32.500 -0.191 0.000 0.845 3155 K HN 1.648 nan 8.250 nan 0.000 0.529 3156 G N 0.791 109.392 108.800 -0.331 0.000 2.627 3156 G HA2 -0.245 3.715 3.960 0.000 0.000 0.214 3156 G HA3 -0.245 3.715 3.960 0.000 0.000 0.214 3156 G C -0.643 174.215 174.900 -0.070 0.000 1.331 3156 G CA -0.534 44.375 45.100 -0.318 0.000 0.891 3156 G HN -0.069 nan 8.290 nan 0.000 0.539 3157 V N 0.944 120.853 119.914 -0.007 0.000 2.614 3157 V HA 0.529 4.649 4.120 0.000 0.000 0.291 3157 V C 0.958 177.073 176.094 0.034 0.000 1.049 3157 V CA 0.146 62.465 62.300 0.032 0.000 1.038 3157 V CB 0.826 32.684 31.823 0.058 0.000 0.980 3157 V HN 0.657 nan 8.190 nan 0.000 0.481 3158 L N 4.952 126.198 121.223 0.039 0.000 2.333 3158 L HA 0.721 5.061 4.340 0.000 0.000 0.269 3158 L C -0.751 176.115 176.870 -0.007 0.000 1.010 3158 L CA -0.888 53.976 54.840 0.040 0.000 0.818 3158 L CB 2.176 44.285 42.059 0.083 0.000 1.306 3158 L HN 0.295 nan 8.230 nan 0.000 0.430 3159 V N 0.303 120.196 119.914 -0.035 0.000 2.444 3159 V HA 0.386 4.506 4.120 0.000 0.000 0.294 3159 V C -0.111 175.928 176.094 -0.093 0.000 1.022 3159 V CA -0.493 61.745 62.300 -0.105 0.000 0.850 3159 V CB 1.883 33.593 31.823 -0.188 0.000 0.992 3159 V HN 0.863 nan 8.190 nan 0.000 0.426 3160 T N 3.141 117.643 114.554 -0.086 0.000 3.042 3160 T HA 0.783 5.133 4.350 0.000 0.000 0.356 3160 T C -0.596 174.074 174.700 -0.050 0.000 1.233 3160 T CA -0.448 61.617 62.100 -0.059 0.000 1.038 3160 T CB 0.285 69.130 68.868 -0.037 0.000 1.089 3160 T HN 0.439 nan 8.240 nan 0.000 0.531 3161 M N 2.678 122.251 119.600 -0.044 0.000 2.550 3161 M HA 0.474 4.954 4.480 0.000 0.000 0.292 3161 M C 0.013 176.329 176.300 0.026 0.000 1.221 3161 M CA -0.825 54.471 55.300 -0.007 0.000 0.873 3161 M CB 2.163 34.754 32.600 -0.015 0.000 1.727 3161 M HN 0.574 nan 8.290 nan 0.000 0.459 3162 N N 1.931 120.654 118.700 0.038 0.000 2.740 3162 N HA -0.183 4.557 4.740 0.000 0.000 0.248 3162 N C -0.756 174.765 175.510 0.018 0.000 1.062 3162 N CA 1.467 54.538 53.050 0.035 0.000 0.704 3162 N CB -0.983 37.535 38.487 0.052 0.000 0.968 3162 N HN 0.904 nan 8.380 nan 0.000 0.547 3163 D N -2.621 117.789 120.400 0.017 0.000 3.077 3163 D HA -0.224 4.416 4.640 0.000 0.000 0.217 3163 D C -0.298 176.003 176.300 0.002 0.000 1.162 3163 D CA 1.705 55.714 54.000 0.015 0.000 0.943 3163 D CB -1.142 39.664 40.800 0.010 0.000 1.122 3163 D HN 0.806 nan 8.370 nan 0.000 0.413 3164 E N -0.298 119.899 120.200 -0.006 0.000 2.232 3164 E HA 0.687 5.037 4.350 0.000 0.000 0.264 3164 E C 0.333 176.903 176.600 -0.050 0.000 0.973 3164 E CA -0.842 55.545 56.400 -0.022 0.000 0.849 3164 E CB 1.754 31.450 29.700 -0.005 0.000 1.198 3164 E HN 0.046 nan 8.360 nan 0.000 0.407 3165 I N 2.399 122.919 120.570 -0.084 0.000 2.390 3165 I HA 0.156 4.326 4.170 0.000 0.000 0.283 3165 I C -0.309 175.782 176.117 -0.043 0.000 1.016 3165 I CA -0.556 60.669 61.300 -0.125 0.000 1.151 3165 I CB 0.872 38.661 38.000 -0.352 0.000 1.293 3165 I HN 0.194 nan 8.210 nan 0.000 0.458 3166 Q N 3.386 123.181 119.800 -0.010 0.000 2.266 3166 Q HA 0.361 4.701 4.340 0.000 0.000 0.261 3166 Q C -0.228 175.803 176.000 0.051 0.000 0.985 3166 Q CA -0.495 55.328 55.803 0.034 0.000 0.873 3166 Q CB 2.641 31.399 28.738 0.032 0.000 1.306 3166 Q HN 0.585 nan 8.270 nan 0.000 0.447 3167 S N 0.121 115.871 115.700 0.082 0.000 2.548 3167 S HA 0.231 4.701 4.470 0.000 0.000 0.277 3167 S C 1.228 175.865 174.600 0.062 0.000 1.315 3167 S CA 0.129 58.378 58.200 0.080 0.000 1.050 3167 S CB 0.579 63.837 63.200 0.097 0.000 0.918 3167 S HN 0.744 nan 8.310 nan 0.000 0.497 3168 G N 4.271 113.107 108.800 0.060 0.000 2.471 3168 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 3168 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 3168 G C 1.419 176.375 174.900 0.093 0.000 1.125 3168 G CA 0.528 45.672 45.100 0.074 0.000 0.775 3168 G HN 0.784 nan 8.290 nan 0.000 0.548 3169 R N 1.274 121.817 120.500 0.071 0.000 2.075 3169 R HA -0.107 4.233 4.340 0.000 0.000 0.230 3169 R C 1.475 177.613 176.300 -0.271 0.000 1.140 3169 R CA 2.096 58.130 56.100 -0.110 0.000 0.928 3169 R CB -0.277 30.025 30.300 0.003 0.000 0.834 3169 R HN 0.452 nan 8.270 nan 0.000 0.429 3170 D N -0.475 119.899 120.400 -0.043 0.000 2.431 3170 D HA 0.072 4.712 4.640 0.000 0.000 0.213 3170 D C 0.230 176.574 176.300 0.074 0.000 1.130 3170 D CA -0.389 53.627 54.000 0.027 0.000 0.834 3170 D CB 0.491 41.404 40.800 0.190 0.000 0.985 3170 D HN 0.025 nan 8.370 nan 0.000 0.504 3171 V N 0.104 120.071 119.914 0.089 0.000 2.924 3171 V HA 0.510 4.630 4.120 0.000 0.000 0.305 3171 V C -0.207 176.009 176.094 0.203 0.000 1.073 3171 V CA 0.112 62.502 62.300 0.150 0.000 1.098 3171 V CB 1.423 33.336 31.823 0.150 0.000 1.000 3171 V HN 0.316 nan 8.190 nan 0.000 0.484 3172 S N 4.323 120.170 115.700 0.246 0.000 2.537 3172 S HA 0.395 4.865 4.470 0.000 0.000 0.270 3172 S C -0.914 173.640 174.600 -0.078 0.000 1.142 3172 S CA -0.873 57.425 58.200 0.164 0.000 0.870 3172 S CB 1.495 64.730 63.200 0.058 0.000 1.112 3172 S HN 0.944 nan 8.310 nan 0.000 0.466 3173 K N 2.370 122.564 120.400 -0.344 0.000 2.336 3173 K HA 0.339 4.659 4.320 0.000 0.000 0.290 3173 K C 0.232 176.629 176.600 -0.339 0.000 1.067 3173 K CA 0.062 55.881 56.287 -0.781 0.000 0.962 3173 K CB -0.000 32.114 32.500 -0.644 0.000 1.008 3173 K HN 0.517 nan 8.250 nan 0.000 0.467 3174 S N 3.980 119.510 115.700 -0.284 0.000 2.506 3174 S HA 0.243 4.713 4.470 0.000 0.000 0.219 3174 S C 0.291 174.815 174.600 -0.127 0.000 1.031 3174 S CA -0.175 57.935 58.200 -0.149 0.000 0.911 3174 S CB 0.314 63.453 63.200 -0.100 0.000 0.812 3174 S HN 0.528 nan 8.310 nan 0.000 0.497 3175 I N 2.200 122.679 120.570 -0.152 0.000 2.498 3175 I HA 0.364 4.534 4.170 0.000 0.000 0.290 3175 I C -0.885 175.169 176.117 -0.106 0.000 1.032 3175 I CA -0.740 60.498 61.300 -0.103 0.000 1.073 3175 I CB 1.729 39.685 38.000 -0.074 0.000 1.251 3175 I HN -0.026 nan 8.210 nan 0.000 0.426 3176 N N 5.131 123.786 118.700 -0.074 0.000 2.493 3176 N HA 0.541 5.281 4.740 0.000 0.000 0.275 3176 N C 1.088 176.580 175.510 -0.029 0.000 1.186 3176 N CA -0.092 52.925 53.050 -0.055 0.000 0.978 3176 N CB 1.635 40.094 38.487 -0.047 0.000 1.184 3176 N HN 0.732 nan 8.380 nan 0.000 0.487 3177 I N -1.647 118.919 120.570 -0.007 0.000 4.407 3177 I HA -0.439 3.731 4.170 0.000 0.000 0.066 3177 I C 0.240 176.367 176.117 0.017 0.000 0.591 3177 I CA 1.578 62.887 61.300 0.014 0.000 1.050 3177 I CB -0.881 37.123 38.000 0.006 0.000 0.939 3177 I HN 0.484 nan 8.210 nan 0.000 0.169 3178 K N 1.753 122.154 120.400 0.002 0.000 2.258 3178 K HA 0.201 4.521 4.320 0.000 0.000 0.264 3178 K C 1.369 177.981 176.600 0.019 0.000 1.007 3178 K CA 0.653 56.943 56.287 0.006 0.000 0.941 3178 K CB 0.556 33.053 32.500 -0.004 0.000 0.966 3178 K HN 0.494 nan 8.250 nan 0.000 0.480 3179 T N -1.705 112.865 114.554 0.027 0.000 2.962 3179 T HA -0.140 4.210 4.350 0.000 0.000 0.270 3179 T C 1.116 175.855 174.700 0.065 0.000 1.088 3179 T CA 1.074 63.203 62.100 0.048 0.000 1.127 3179 T CB -0.268 68.621 68.868 0.035 0.000 0.883 3179 T HN 0.756 nan 8.240 nan 0.000 0.493 3180 E N 1.276 121.499 120.200 0.040 0.000 2.320 3180 E HA 0.526 4.876 4.350 0.000 0.000 0.189 3180 E C 1.873 178.491 176.600 0.030 0.000 1.100 3180 E CA 0.146 56.572 56.400 0.043 0.000 1.009 3180 E CB -0.227 29.482 29.700 0.015 0.000 1.145 3180 E HN 0.528 nan 8.360 nan 0.000 0.454 3181 A N 1.243 124.074 122.820 0.019 0.000 1.958 3181 A HA -0.146 4.174 4.320 0.000 0.000 0.221 3181 A C 0.524 177.953 177.584 -0.258 0.000 1.178 3181 A CA 0.868 52.831 52.037 -0.124 0.000 0.642 3181 A CB -0.573 18.324 19.000 -0.172 0.000 0.816 3181 A HN 0.364 nan 8.150 nan 0.000 0.453 3182 F N 0.573 120.527 119.950 0.007 0.000 2.411 3182 F HA 0.441 4.968 4.527 0.000 0.000 0.355 3182 F C 0.539 176.336 175.800 -0.004 0.000 1.117 3182 F CA -0.093 57.910 58.000 0.006 0.000 1.139 3182 F CB 1.082 40.090 39.000 0.013 0.000 1.120 3182 F HN -0.067 nan 8.300 nan 0.000 0.493 3183 K N 1.543 122.007 120.400 0.107 0.000 2.444 3183 K HA 0.622 4.942 4.320 0.000 0.000 0.252 3183 K C -1.033 175.596 176.600 0.048 0.000 0.993 3183 K CA -0.939 55.379 56.287 0.052 0.000 0.847 3183 K CB 2.225 34.717 32.500 -0.014 0.000 1.340 3183 K HN 0.447 nan 8.250 nan 0.000 0.446 3184 S N -0.364 115.344 115.700 0.012 0.000 2.547 3184 S HA 0.507 4.977 4.470 0.000 0.000 0.281 3184 S C 0.436 174.953 174.600 -0.139 0.000 1.118 3184 S CA -0.168 58.026 58.200 -0.011 0.000 0.947 3184 S CB 1.528 64.771 63.200 0.072 0.000 1.053 3184 S HN 0.592 nan 8.310 nan 0.000 0.482 3185 A N 3.207 125.827 122.820 -0.332 0.000 2.125 3185 A HA 0.043 4.363 4.320 0.000 0.000 0.219 3185 A C 0.816 177.886 177.584 -0.856 0.000 1.156 3185 A CA 0.867 52.495 52.037 -0.682 0.000 0.671 3185 A CB -0.566 17.850 19.000 -0.974 0.000 0.794 3185 A HN 0.922 nan 8.150 nan 0.000 0.459 3186 W N -0.735 120.586 121.300 0.036 0.000 2.991 3186 W HA 0.469 5.129 4.660 0.000 0.000 0.391 3186 W C 1.103 177.647 176.519 0.041 0.000 1.054 3186 W CA 0.162 57.531 57.345 0.040 0.000 1.856 3186 W CB -0.126 29.359 29.460 0.042 0.000 1.132 3186 W HN 0.552 nan 8.180 nan 0.000 0.601 3187 G N 2.158 111.026 108.800 0.112 0.000 2.814 3187 G HA2 -0.192 3.768 3.960 0.000 0.000 0.677 3187 G HA3 -0.192 3.768 3.960 0.000 0.000 0.677 3187 G C -2.392 172.574 174.900 0.110 0.000 1.429 3187 G CA -1.232 43.920 45.100 0.087 0.000 0.868 3187 G HN -0.106 nan 8.290 nan 0.000 0.553 3188 P HA 0.350 nan 4.420 nan 0.000 0.276 3188 P C 1.238 178.610 177.300 0.120 0.000 1.244 3188 P CA -0.576 62.570 63.100 0.076 0.000 0.801 3188 P CB 0.832 32.550 31.700 0.031 0.000 1.006 3189 L N -0.059 121.244 121.223 0.134 0.000 2.179 3189 L HA 0.170 4.510 4.340 0.000 0.000 0.208 3189 L C 1.542 178.555 176.870 0.238 0.000 1.096 3189 L CA 1.473 56.452 54.840 0.231 0.000 0.779 3189 L CB -0.592 41.664 42.059 0.329 0.000 0.922 3189 L HN 0.632 nan 8.230 nan 0.000 0.443 3190 G N -1.510 107.330 108.800 0.066 0.000 2.510 3190 G HA2 0.521 4.481 3.960 0.000 0.000 0.277 3190 G HA3 0.521 4.481 3.960 0.000 0.000 0.277 3190 G C -1.436 173.476 174.900 0.020 0.000 1.223 3190 G CA -0.606 44.573 45.100 0.131 0.000 0.887 3190 G HN -0.158 nan 8.290 nan 0.000 0.485 3191 M N -0.369 119.254 119.600 0.039 0.000 2.575 3191 M HA 0.569 5.049 4.480 0.000 0.000 0.284 3191 M C -1.380 174.954 176.300 0.056 0.000 1.253 3191 M CA -0.839 54.484 55.300 0.039 0.000 0.861 3191 M CB 2.938 35.589 32.600 0.084 0.000 1.733 3191 M HN 0.297 nan 8.290 nan 0.000 0.462 3192 V N 2.160 122.104 119.914 0.050 0.000 2.407 3192 V HA 0.639 4.759 4.120 0.000 0.000 0.291 3192 V C -0.963 175.209 176.094 0.131 0.000 1.018 3192 V CA -0.712 61.634 62.300 0.077 0.000 0.842 3192 V CB 1.630 33.461 31.823 0.014 0.000 0.996 3192 V HN 0.617 nan 8.190 nan 0.000 0.426 3193 V N 3.254 123.303 119.914 0.226 0.000 2.525 3193 V HA 0.475 4.595 4.120 0.000 0.000 0.299 3193 V C 0.205 176.421 176.094 0.204 0.000 1.034 3193 V CA -0.716 61.693 62.300 0.181 0.000 0.863 3193 V CB 1.412 33.308 31.823 0.123 0.000 0.999 3193 V HN 1.015 nan 8.190 nan 0.000 0.423 3194 E N 3.425 123.720 120.200 0.159 0.000 2.297 3194 E HA -0.284 4.066 4.350 0.000 0.000 0.228 3194 E C 1.278 177.999 176.600 0.203 0.000 1.213 3194 E CA 0.640 57.139 56.400 0.166 0.000 0.712 3194 E CB -1.183 28.587 29.700 0.117 0.000 1.202 3194 E HN 1.590 nan 8.360 nan 0.000 0.376 3195 G N -0.406 108.533 108.800 0.232 0.000 2.212 3195 G HA2 -0.368 3.592 3.960 0.000 0.000 0.266 3195 G HA3 -0.368 3.592 3.960 0.000 0.000 0.266 3195 G C 0.319 175.235 174.900 0.026 0.000 0.978 3195 G CA 0.772 45.942 45.100 0.116 0.000 0.632 3195 G HN 0.187 nan 8.290 nan 0.000 0.537 3196 K N 1.120 121.545 120.400 0.041 0.000 2.159 3196 K HA 0.625 4.945 4.320 0.000 0.000 0.266 3196 K C -0.312 176.173 176.600 -0.192 0.000 0.975 3196 K CA -0.229 55.991 56.287 -0.111 0.000 0.865 3196 K CB 1.272 33.691 32.500 -0.135 0.000 1.087 3196 K HN 0.141 nan 8.250 nan 0.000 0.446 3197 S N 2.993 118.501 115.700 -0.320 0.000 2.462 3197 S HA 0.463 4.933 4.470 0.000 0.000 0.294 3197 S C -1.099 173.175 174.600 -0.544 0.000 1.144 3197 S CA -0.549 57.460 58.200 -0.319 0.000 1.088 3197 S CB 0.459 63.543 63.200 -0.193 0.000 1.009 3197 S HN 0.344 nan 8.310 nan 0.000 0.484 3198 Y N 0.690 120.816 120.300 -0.290 0.000 2.326 3198 Y HA 0.423 4.973 4.550 0.000 0.000 0.331 3198 Y C -0.800 174.825 175.900 -0.459 0.000 0.962 3198 Y CA -0.954 56.985 58.100 -0.267 0.000 1.167 3198 Y CB 0.838 39.244 38.460 -0.089 0.000 1.148 3198 Y HN 0.657 nan 8.280 nan 0.000 0.463 3199 W N 3.299 124.472 121.300 -0.211 0.000 2.438 3199 W HA 0.510 5.170 4.660 0.000 0.000 0.324 3199 W C -0.270 175.989 176.519 -0.432 0.000 1.119 3199 W CA -0.453 56.795 57.345 -0.162 0.000 1.221 3199 W CB 0.617 30.021 29.460 -0.093 0.000 1.253 3199 W HN 0.509 nan 8.180 nan 0.000 0.555 3200 F N 0.606 120.719 119.950 0.271 0.000 2.876 3200 F HA 0.317 4.844 4.527 0.000 0.000 0.344 3200 F C 0.856 176.757 175.800 0.167 0.000 1.029 3200 F CA -0.179 57.928 58.000 0.178 0.000 1.154 3200 F CB 0.232 39.300 39.000 0.112 0.000 1.040 3200 F HN -0.014 nan 8.300 nan 0.000 0.576 3201 R N 0.585 121.306 120.500 0.368 0.000 2.774 3201 R HA 0.680 5.020 4.340 0.000 0.000 0.272 3201 R C -1.415 175.028 176.300 0.239 0.000 1.000 3201 R CA -0.664 55.591 56.100 0.259 0.000 0.906 3201 R CB 2.345 32.785 30.300 0.235 0.000 1.227 3201 R HN 0.002 nan 8.270 nan 0.000 0.468 3202 L N 2.270 123.580 121.223 0.145 0.000 2.354 3202 L HA 0.565 4.905 4.340 0.000 0.000 0.269 3202 L C -1.872 175.043 176.870 0.075 0.000 1.005 3202 L CA -1.921 52.971 54.840 0.088 0.000 0.819 3202 L CB 2.193 44.268 42.059 0.027 0.000 1.311 3202 L HN 0.390 nan 8.230 nan 0.000 0.423 3203 P HA 0.211 nan 4.420 nan 0.000 0.275 3203 P C -0.353 176.979 177.300 0.052 0.000 1.228 3203 P CA -0.382 62.752 63.100 0.056 0.000 0.786 3203 P CB 1.841 33.557 31.700 0.027 0.000 0.927 3204 A N 1.853 124.685 122.820 0.020 0.000 2.324 3204 A HA 0.127 4.447 4.320 0.000 0.000 0.220 3204 A C 0.746 178.318 177.584 -0.019 0.000 1.209 3204 A CA 0.282 52.311 52.037 -0.013 0.000 0.918 3204 A CB 0.038 19.003 19.000 -0.059 0.000 0.959 3204 A HN 0.338 nan 8.150 nan 0.000 0.507 3205 K N 1.139 121.551 120.400 0.019 0.000 2.098 3205 K HA 0.387 4.707 4.320 0.000 0.000 0.261 3205 K C -0.299 176.305 176.600 0.008 0.000 0.987 3205 K CA -0.493 55.796 56.287 0.004 0.000 0.916 3205 K CB 0.803 33.340 32.500 0.062 0.000 1.039 3205 K HN 0.316 nan 8.250 nan 0.000 0.455 3206 R N 1.762 122.135 120.500 -0.212 0.000 2.623 3206 R HA 0.054 4.394 4.340 0.000 0.000 0.271 3206 R C 0.111 176.362 176.300 -0.083 0.000 1.043 3206 R CA 0.404 56.288 56.100 -0.360 0.000 1.083 3206 R CB 0.010 29.799 30.300 -0.852 0.000 0.974 3206 R HN 0.808 nan 8.270 nan 0.000 0.436 3207 H N -1.838 117.216 119.070 -0.027 0.000 2.948 3207 H HA 0.192 4.748 4.556 0.000 0.000 0.315 3207 H C 0.645 176.002 175.328 0.049 0.000 1.360 3207 H CA -0.349 55.746 56.048 0.078 0.000 1.125 3207 H CB 0.402 30.211 29.762 0.078 0.000 1.844 3207 H HN 0.637 nan 8.280 nan 0.000 0.529 3208 T N -1.319 113.375 114.554 0.234 0.000 7.103 3208 T HA -0.406 3.944 4.350 0.000 0.000 0.229 3208 T C 1.862 176.578 174.700 0.026 0.000 1.666 3208 T CA 3.722 65.906 62.100 0.140 0.000 1.411 3208 T CB -2.240 66.757 68.868 0.216 0.000 1.637 3208 T HN 1.235 nan 8.240 nan 0.000 0.518 3209 V N 2.387 122.296 119.914 -0.010 0.000 2.626 3209 V HA -0.020 4.100 4.120 0.000 0.000 0.252 3209 V C 2.094 178.126 176.094 -0.103 0.000 1.067 3209 V CA 1.926 64.194 62.300 -0.054 0.000 1.081 3209 V CB -1.304 30.490 31.823 -0.047 0.000 0.686 3209 V HN 0.941 nan 8.190 nan 0.000 0.468 3210 N N 0.239 118.829 118.700 -0.183 0.000 2.251 3210 N HA 0.102 4.842 4.740 0.000 0.000 0.217 3210 N C 0.519 175.936 175.510 -0.155 0.000 1.124 3210 N CA 0.263 53.198 53.050 -0.191 0.000 0.843 3210 N CB 0.802 39.131 38.487 -0.264 0.000 1.024 3210 N HN 0.430 nan 8.380 nan 0.000 0.501 3211 S N 1.350 117.007 115.700 -0.072 0.000 2.562 3211 S HA 0.059 4.529 4.470 0.000 0.000 0.275 3211 S C 1.124 175.655 174.600 -0.116 0.000 1.281 3211 S CA -0.632 57.591 58.200 0.037 0.000 1.045 3211 S CB 1.207 64.511 63.200 0.173 0.000 0.962 3211 S HN 0.405 nan 8.310 nan 0.000 0.503 3212 E N 3.301 123.307 120.200 -0.322 0.000 2.489 3212 E HA 0.068 4.419 4.350 0.000 0.000 0.193 3212 E C -0.653 175.629 176.600 -0.530 0.000 1.057 3212 E CA 0.119 56.250 56.400 -0.449 0.000 0.866 3212 E CB -0.082 29.325 29.700 -0.488 0.000 0.916 3212 E HN 0.584 nan 8.360 nan 0.000 0.500 3213 F N 1.098 121.019 119.950 -0.048 0.000 2.470 3213 F HA 0.473 5.000 4.527 0.000 0.000 0.329 3213 F C 0.061 175.809 175.800 -0.086 0.000 1.072 3213 F CA -1.315 56.625 58.000 -0.100 0.000 0.989 3213 F CB 1.426 40.316 39.000 -0.183 0.000 1.193 3213 F HN -0.177 nan 8.300 nan 0.000 0.481 3214 D N 1.530 121.997 120.400 0.112 0.000 2.763 3214 D HA 0.177 4.817 4.640 0.000 0.000 0.235 3214 D C 0.252 176.558 176.300 0.009 0.000 1.334 3214 D CA -0.439 53.579 54.000 0.030 0.000 0.950 3214 D CB 1.622 42.431 40.800 0.016 0.000 1.433 3214 D HN 0.408 nan 8.370 nan 0.000 0.580 3215 I N 3.841 124.392 120.570 -0.031 0.000 2.423 3215 I HA -0.189 3.981 4.170 0.000 0.000 0.254 3215 I C 1.827 177.955 176.117 0.017 0.000 1.151 3215 I CA 1.514 62.801 61.300 -0.021 0.000 1.421 3215 I CB 0.057 38.030 38.000 -0.045 0.000 1.079 3215 I HN 0.373 nan 8.210 nan 0.000 0.431 3216 K N -0.122 120.285 120.400 0.012 0.000 2.147 3216 K HA -0.168 4.152 4.320 0.000 0.000 0.205 3216 K C 1.905 178.517 176.600 0.021 0.000 1.049 3216 K CA 1.348 57.645 56.287 0.018 0.000 0.936 3216 K CB -0.280 32.227 32.500 0.011 0.000 0.722 3216 K HN 0.562 nan 8.250 nan 0.000 0.446 3217 Q N 0.223 120.037 119.800 0.023 0.000 2.354 3217 Q HA 0.137 4.477 4.340 0.000 0.000 0.203 3217 Q C 0.493 176.511 176.000 0.030 0.000 0.933 3217 Q CA 0.093 55.912 55.803 0.026 0.000 0.901 3217 Q CB 0.288 29.043 28.738 0.029 0.000 1.007 3217 Q HN 0.259 nan 8.270 nan 0.000 0.495 3218 I N 1.082 121.674 120.570 0.036 0.000 2.452 3218 I HA -0.021 4.149 4.170 0.000 0.000 0.287 3218 I C 0.730 176.873 176.117 0.045 0.000 1.079 3218 I CA 0.013 61.339 61.300 0.043 0.000 1.387 3218 I CB 1.394 39.431 38.000 0.062 0.000 1.404 3218 I HN 0.027 nan 8.210 nan 0.000 0.522 3219 S N 3.132 118.853 115.700 0.034 0.000 2.468 3219 S HA 0.071 4.541 4.470 0.000 0.000 0.226 3219 S C 0.474 175.089 174.600 0.025 0.000 1.051 3219 S CA 0.150 58.367 58.200 0.028 0.000 0.943 3219 S CB 0.265 63.478 63.200 0.020 0.000 0.810 3219 S HN 0.823 nan 8.310 nan 0.000 0.509 3220 S N 0.682 116.395 115.700 0.022 0.000 2.547 3220 S HA 0.620 5.090 4.470 0.000 0.000 0.270 3220 S C -1.578 173.028 174.600 0.009 0.000 1.150 3220 S CA -0.959 57.248 58.200 0.012 0.000 0.850 3220 S CB 0.892 64.095 63.200 0.005 0.000 1.118 3220 S HN -0.022 nan 8.310 nan 0.000 0.461 3221 L N 2.100 123.321 121.223 -0.004 0.000 2.357 3221 L HA 0.635 4.975 4.340 0.000 0.000 0.273 3221 L C -2.149 174.712 176.870 -0.016 0.000 1.080 3221 L CA -1.795 53.038 54.840 -0.012 0.000 0.803 3221 L CB 0.254 42.291 42.059 -0.035 0.000 1.174 3221 L HN 0.618 nan 8.230 nan 0.000 0.443 3222 P HA 0.135 nan 4.420 nan 0.000 0.271 3222 P C -0.582 176.712 177.300 -0.010 0.000 1.218 3222 P CA -0.425 62.670 63.100 -0.008 0.000 0.780 3222 P CB 0.510 32.206 31.700 -0.007 0.000 0.901 3223 Q N 1.471 121.268 119.800 -0.005 0.000 2.296 3223 Q HA 0.334 4.674 4.340 0.000 0.000 0.262 3223 Q C -1.309 174.692 176.000 0.003 0.000 0.981 3223 Q CA -0.180 55.620 55.803 -0.005 0.000 0.905 3223 Q CB 0.348 29.085 28.738 -0.002 0.000 1.186 3223 Q HN 0.200 nan 8.270 nan 0.000 0.399 3224 V N 4.747 124.663 119.914 0.003 0.000 2.638 3224 V HA 0.447 4.567 4.120 0.000 0.000 0.306 3224 V C -0.680 175.422 176.094 0.014 0.000 1.052 3224 V CA -0.817 61.492 62.300 0.015 0.000 0.885 3224 V CB 2.170 34.009 31.823 0.027 0.000 0.999 3224 V HN 0.850 nan 8.190 nan 0.000 0.424 3225 D N 3.052 123.461 120.400 0.015 0.000 2.523 3225 D HA 0.654 5.294 4.640 0.000 0.000 0.236 3225 D C -0.968 175.337 176.300 0.009 0.000 1.094 3225 D CA -0.350 53.654 54.000 0.007 0.000 0.942 3225 D CB 3.108 43.904 40.800 -0.007 0.000 1.447 3225 D HN 0.317 nan 8.370 nan 0.000 0.479 3226 I N 0.822 121.393 120.570 0.001 0.000 2.465 3226 I HA 0.513 4.683 4.170 0.000 0.000 0.291 3226 I C -0.334 175.759 176.117 -0.041 0.000 1.014 3226 I CA -0.782 60.521 61.300 0.006 0.000 1.093 3226 I CB 1.944 39.971 38.000 0.045 0.000 1.267 3226 I HN 0.253 nan 8.210 nan 0.000 0.431 3227 A N 5.560 128.317 122.820 -0.105 0.000 2.318 3227 A HA 0.607 4.927 4.320 0.000 0.000 0.324 3227 A C -1.432 176.123 177.584 -0.049 0.000 1.170 3227 A CA -0.382 51.499 52.037 -0.260 0.000 0.810 3227 A CB 0.805 19.232 19.000 -0.955 0.000 1.198 3227 A HN 0.609 nan 8.150 nan 0.000 0.484 3228 Y N 1.616 121.877 120.300 -0.065 0.000 2.310 3228 Y HA 0.511 5.061 4.550 0.000 0.000 0.326 3228 Y C 0.734 176.762 175.900 0.214 0.000 1.151 3228 Y CA 0.331 58.489 58.100 0.096 0.000 1.195 3228 Y CB 1.486 40.018 38.460 0.120 0.000 1.210 3228 Y HN 0.626 nan 8.280 nan 0.000 0.483 3229 S N 5.264 120.895 115.700 -0.115 0.000 2.501 3229 S HA 0.775 5.245 4.470 0.000 0.000 0.301 3229 S C -1.559 173.071 174.600 0.051 0.000 1.096 3229 S CA -0.249 57.921 58.200 -0.049 0.000 1.063 3229 S CB 0.360 63.563 63.200 0.006 0.000 1.042 3229 S HN 0.634 nan 8.310 nan 0.000 0.494 3230 Y N 0.103 120.444 120.300 0.068 0.000 2.914 3230 Y HA 0.694 5.244 4.550 0.000 0.000 0.327 3230 Y C 0.104 176.053 175.900 0.082 0.000 1.440 3230 Y CA -1.266 56.882 58.100 0.080 0.000 1.086 3230 Y CB -0.030 38.487 38.460 0.094 0.000 1.544 3230 Y HN 0.683 nan 8.280 nan 0.000 0.442 3231 G N 0.961 109.911 108.800 0.251 0.000 2.398 3231 G HA2 0.315 4.275 3.960 0.000 0.000 0.246 3231 G HA3 0.315 4.275 3.960 0.000 0.000 0.246 3231 G C 0.003 174.984 174.900 0.136 0.000 1.289 3231 G CA 0.528 45.713 45.100 0.141 0.000 0.869 3231 G HN 1.072 nan 8.290 nan 0.000 0.543 3232 N N -0.784 117.939 118.700 0.039 0.000 2.782 3232 N HA -0.221 4.519 4.740 0.000 0.000 0.251 3232 N C 0.286 175.775 175.510 -0.035 0.000 1.101 3232 N CA 0.940 54.011 53.050 0.034 0.000 0.764 3232 N CB -1.247 37.298 38.487 0.096 0.000 1.122 3232 N HN 0.619 nan 8.380 nan 0.000 0.561 3233 V N 0.580 120.348 119.914 -0.244 0.000 2.843 3233 V HA 0.485 4.605 4.120 0.000 0.000 0.305 3233 V C 1.085 177.105 176.094 -0.124 0.000 1.065 3233 V CA 0.882 62.930 62.300 -0.421 0.000 1.116 3233 V CB 1.029 32.434 31.823 -0.695 0.000 0.968 3233 V HN 0.428 nan 8.190 nan 0.000 0.487 3234 T N 1.861 116.398 114.554 -0.028 0.000 2.905 3234 T HA 0.431 4.781 4.350 0.000 0.000 0.283 3234 T C 0.431 175.194 174.700 0.106 0.000 1.031 3234 T CA 0.017 62.134 62.100 0.029 0.000 1.002 3234 T CB 1.430 70.326 68.868 0.047 0.000 1.200 3234 T HN 0.735 nan 8.240 nan 0.000 0.560 3235 D N -0.822 119.631 120.400 0.089 0.000 2.349 3235 D HA 0.046 4.686 4.640 0.000 0.000 0.224 3235 D C 1.543 177.978 176.300 0.224 0.000 1.029 3235 D CA 0.237 54.334 54.000 0.161 0.000 0.879 3235 D CB -0.907 39.909 40.800 0.027 0.000 0.906 3235 D HN 0.526 nan 8.370 nan 0.000 0.528 3236 T N 0.549 115.192 114.554 0.148 0.000 2.592 3236 T HA -0.264 4.087 4.350 0.000 0.000 0.267 3236 T C 2.059 176.815 174.700 0.094 0.000 1.060 3236 T CA 2.532 64.695 62.100 0.105 0.000 1.167 3236 T CB -0.618 68.299 68.868 0.081 0.000 0.863 3236 T HN 0.447 nan 8.240 nan 0.000 0.431 3237 A N 0.100 122.963 122.820 0.072 0.000 1.933 3237 A HA -0.050 4.270 4.320 0.000 0.000 0.218 3237 A C 2.070 179.611 177.584 -0.072 0.000 1.175 3237 A CA 1.408 53.423 52.037 -0.037 0.000 0.628 3237 A CB -1.004 17.921 19.000 -0.125 0.000 0.814 3237 A HN 0.619 nan 8.150 nan 0.000 0.444 3238 Y N 0.249 120.562 120.300 0.022 0.000 2.145 3238 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 3238 Y C 2.471 178.371 175.900 0.001 0.000 1.145 3238 Y CA 1.979 60.081 58.100 0.004 0.000 1.148 3238 Y CB -0.211 38.237 38.460 -0.020 0.000 0.981 3238 Y HN 0.213 nan 8.280 nan 0.000 0.507 3239 K N -0.327 120.174 120.400 0.169 0.000 2.103 3239 K HA -0.061 4.259 4.320 0.000 0.000 0.204 3239 K C 2.391 179.027 176.600 0.059 0.000 1.052 3239 K CA 0.901 57.245 56.287 0.094 0.000 0.945 3239 K CB -0.316 32.230 32.500 0.077 0.000 0.722 3239 K HN 0.261 nan 8.250 nan 0.000 0.443 3240 A N 1.249 124.097 122.820 0.048 0.000 1.902 3240 A HA -0.142 4.178 4.320 0.000 0.000 0.217 3240 A C 1.982 179.576 177.584 0.017 0.000 1.181 3240 A CA 1.192 53.245 52.037 0.027 0.000 0.623 3240 A CB -0.365 18.647 19.000 0.019 0.000 0.818 3240 A HN 0.077 nan 8.150 nan 0.000 0.443 3241 L N -0.562 120.667 121.223 0.010 0.000 2.056 3241 L HA -0.061 4.279 4.340 0.000 0.000 0.207 3241 L C 2.962 179.841 176.870 0.014 0.000 1.078 3241 L CA 1.846 56.687 54.840 0.002 0.000 0.749 3241 L CB -1.548 40.501 42.059 -0.018 0.000 0.901 3241 L HN 0.421 nan 8.230 nan 0.000 0.433 3242 A N -1.109 121.728 122.820 0.029 0.000 1.902 3242 A HA -0.233 4.087 4.320 0.000 0.000 0.217 3242 A C 2.176 179.775 177.584 0.025 0.000 1.181 3242 A CA 1.373 53.429 52.037 0.032 0.000 0.623 3242 A CB -0.441 18.586 19.000 0.045 0.000 0.818 3242 A HN 0.517 nan 8.150 nan 0.000 0.443 3243 Q N -1.067 118.748 119.800 0.025 0.000 2.291 3243 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 3243 Q C 1.303 177.311 176.000 0.015 0.000 0.970 3243 Q CA 1.195 57.010 55.803 0.020 0.000 0.876 3243 Q CB -0.164 28.586 28.738 0.021 0.000 0.935 3243 Q HN 0.707 nan 8.270 nan 0.000 0.455 3244 N N -1.004 117.704 118.700 0.012 0.000 2.322 3244 N HA 0.047 4.787 4.740 0.000 0.000 0.194 3244 N C 0.402 175.917 175.510 0.007 0.000 1.126 3244 N CA 0.719 53.773 53.050 0.008 0.000 0.845 3244 N CB 0.556 39.046 38.487 0.004 0.000 0.976 3244 N HN 0.268 nan 8.380 nan 0.000 0.475 3245 G N -1.330 107.476 108.800 0.010 0.000 2.231 3245 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 3245 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 3245 G C 0.211 175.117 174.900 0.010 0.000 0.996 3245 G CA -0.165 44.941 45.100 0.009 0.000 0.645 3245 G HN 0.554 nan 8.290 nan 0.000 0.498 3246 A N 0.948 123.774 122.820 0.011 0.000 2.553 3246 A HA 0.486 4.806 4.320 0.000 0.000 0.258 3246 A C 1.513 179.107 177.584 0.017 0.000 1.069 3246 A CA 1.205 53.249 52.037 0.013 0.000 0.767 3246 A CB 0.259 19.267 19.000 0.013 0.000 0.997 3246 A HN 0.275 nan 8.150 nan 0.000 0.512 3247 K N 1.230 121.639 120.400 0.016 0.000 2.228 3247 K HA 0.163 4.483 4.320 0.000 0.000 0.202 3247 K C 0.623 177.237 176.600 0.023 0.000 1.051 3247 K CA 1.338 57.636 56.287 0.019 0.000 0.960 3247 K CB -0.026 32.484 32.500 0.016 0.000 0.743 3247 K HN 0.851 nan 8.250 nan 0.000 0.458 3248 A N 0.846 123.680 122.820 0.023 0.000 2.549 3248 A HA 0.651 4.971 4.320 0.000 0.000 0.297 3248 A C -1.354 176.244 177.584 0.024 0.000 1.061 3248 A CA -0.713 51.339 52.037 0.024 0.000 0.690 3248 A CB 1.276 20.296 19.000 0.034 0.000 1.287 3248 A HN 0.088 nan 8.150 nan 0.000 0.402 3249 L N 2.692 123.926 121.223 0.018 0.000 2.341 3249 L HA 0.487 4.827 4.340 0.000 0.000 0.278 3249 L C -0.815 176.074 176.870 0.032 0.000 1.005 3249 L CA -0.818 54.040 54.840 0.031 0.000 0.818 3249 L CB 1.731 43.828 42.059 0.064 0.000 1.259 3249 L HN 0.519 nan 8.230 nan 0.000 0.418 3250 I N 2.464 123.062 120.570 0.046 0.000 2.301 3250 I HA 0.106 4.276 4.170 0.000 0.000 0.292 3250 I C 0.124 176.297 176.117 0.093 0.000 1.046 3250 I CA -0.350 60.984 61.300 0.057 0.000 1.282 3250 I CB 0.530 38.572 38.000 0.071 0.000 1.409 3250 I HN 0.555 nan 8.210 nan 0.000 0.484 3251 H N 6.524 125.599 119.070 0.009 0.000 2.934 3251 H HA 0.452 5.008 4.556 0.000 0.000 0.273 3251 H C 0.129 175.475 175.328 0.030 0.000 1.121 3251 H CA -0.485 55.602 56.048 0.065 0.000 1.451 3251 H CB 0.759 30.510 29.762 -0.019 0.000 1.469 3251 H HN 0.651 nan 8.280 nan 0.000 0.476 3252 A N 5.267 127.922 122.820 -0.275 0.000 3.056 3252 A HA 0.390 4.710 4.320 0.000 0.000 0.274 3252 A C 1.142 178.400 177.584 -0.543 0.000 1.661 3252 A CA 0.025 51.901 52.037 -0.268 0.000 1.363 3252 A CB -0.942 18.069 19.000 0.018 0.000 1.139 3252 A HN 0.884 nan 8.150 nan 0.000 0.598 3253 G N 0.732 109.001 108.800 -0.884 0.000 2.651 3253 G HA2 0.423 4.383 3.960 0.000 0.000 0.260 3253 G HA3 0.423 4.383 3.960 0.000 0.000 0.260 3253 G C 0.514 175.057 174.900 -0.595 0.000 1.216 3253 G CA 0.353 45.029 45.100 -0.707 0.000 0.913 3253 G HN 0.772 nan 8.290 nan 0.000 0.535 3254 T N -2.072 112.251 114.554 -0.385 0.000 2.913 3254 T HA 0.542 4.892 4.350 0.000 0.000 0.287 3254 T C 1.394 175.927 174.700 -0.279 0.000 1.008 3254 T CA 0.588 62.422 62.100 -0.444 0.000 1.067 3254 T CB 0.978 69.792 68.868 -0.089 0.000 0.996 3254 T HN 2.167 nan 8.240 nan 0.000 0.513 3255 G N 2.276 110.930 108.800 -0.243 0.000 2.652 3255 G HA2 -0.356 3.604 3.960 0.000 0.000 0.318 3255 G HA3 -0.356 3.604 3.960 0.000 0.000 0.318 3255 G C 0.442 175.277 174.900 -0.109 0.000 1.295 3255 G CA 0.351 45.373 45.100 -0.130 0.000 0.999 3255 G HN 1.008 nan 8.290 nan 0.000 0.548 3256 N N 3.026 121.696 118.700 -0.051 0.000 3.254 3256 N HA 0.305 5.045 4.740 0.000 0.000 0.308 3256 N C 1.433 176.958 175.510 0.026 0.000 1.281 3256 N CA 1.427 54.470 53.050 -0.011 0.000 1.212 3256 N CB -1.047 37.441 38.487 0.001 0.000 1.478 3256 N HN 1.827 nan 8.380 nan 0.000 0.548 3257 G N 1.018 109.815 108.800 -0.005 0.000 2.283 3257 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 3257 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 3257 G C 0.065 175.055 174.900 0.150 0.000 1.029 3257 G CA 0.369 45.501 45.100 0.053 0.000 0.840 3257 G HN 0.445 nan 8.290 nan 0.000 0.505 3258 S N -1.344 114.411 115.700 0.092 0.000 2.568 3258 S HA 0.453 4.923 4.470 0.000 0.000 0.282 3258 S C 0.538 175.263 174.600 0.209 0.000 1.338 3258 S CA -0.097 58.169 58.200 0.110 0.000 1.045 3258 S CB 2.079 65.304 63.200 0.041 0.000 0.873 3258 S HN 0.716 nan 8.310 nan 0.000 0.516 3259 V N 2.376 122.330 119.914 0.066 0.000 2.487 3259 V HA 0.387 4.507 4.120 0.000 0.000 0.298 3259 V C 0.374 176.443 176.094 -0.042 0.000 1.028 3259 V CA -0.856 61.399 62.300 -0.075 0.000 0.860 3259 V CB 1.801 33.465 31.823 -0.265 0.000 0.991 3259 V HN 0.919 nan 8.190 nan 0.000 0.427 3260 S N 3.082 118.750 115.700 -0.053 0.000 2.560 3260 S HA 0.034 4.504 4.470 0.000 0.000 0.284 3260 S C 1.705 176.273 174.600 -0.053 0.000 1.327 3260 S CA 0.223 58.396 58.200 -0.045 0.000 1.055 3260 S CB 0.920 64.085 63.200 -0.057 0.000 0.868 3260 S HN 1.211 nan 8.310 nan 0.000 0.506 3261 S N 4.617 120.300 115.700 -0.029 0.000 2.402 3261 S HA -0.232 4.238 4.470 0.000 0.000 0.233 3261 S C 1.587 176.168 174.600 -0.032 0.000 1.030 3261 S CA 1.322 59.508 58.200 -0.022 0.000 1.003 3261 S CB -0.561 62.632 63.200 -0.012 0.000 0.813 3261 S HN 0.934 nan 8.310 nan 0.000 0.477 3262 R N 0.425 120.901 120.500 -0.040 0.000 2.310 3262 R HA 0.347 4.687 4.340 0.000 0.000 0.202 3262 R C 0.918 177.176 176.300 -0.071 0.000 0.933 3262 R CA 0.393 56.468 56.100 -0.042 0.000 1.054 3262 R CB -0.209 30.074 30.300 -0.029 0.000 0.985 3262 R HN 0.405 nan 8.270 nan 0.000 0.489 3263 V N -0.136 119.709 119.914 -0.115 0.000 3.635 3263 V HA 0.010 4.130 4.120 0.000 0.000 0.266 3263 V C 2.030 177.991 176.094 -0.221 0.000 1.316 3263 V CA 0.218 62.387 62.300 -0.219 0.000 1.060 3263 V CB 1.046 32.661 31.823 -0.346 0.000 0.820 3263 V HN 0.081 nan 8.190 nan 0.000 0.447 3264 V N 1.229 121.079 119.914 -0.107 0.000 2.287 3264 V HA -0.171 3.949 4.120 0.000 0.000 0.248 3264 V C 0.049 176.175 176.094 0.054 0.000 1.053 3264 V CA 2.702 65.016 62.300 0.024 0.000 1.027 3264 V CB -1.610 30.256 31.823 0.072 0.000 0.646 3264 V HN 0.493 nan 8.190 nan 0.000 0.447 3265 P HA -0.170 nan 4.420 nan 0.000 0.215 3265 P C 1.740 179.047 177.300 0.012 0.000 1.157 3265 P CA 2.095 65.202 63.100 0.011 0.000 0.868 3265 P CB -0.188 31.508 31.700 -0.006 0.000 0.788 3266 A N -0.948 121.853 122.820 -0.031 0.000 1.908 3266 A HA -0.189 4.131 4.320 0.000 0.000 0.218 3266 A C 2.036 179.602 177.584 -0.029 0.000 1.181 3266 A CA 1.626 53.642 52.037 -0.035 0.000 0.627 3266 A CB -1.659 17.298 19.000 -0.072 0.000 0.818 3266 A HN 0.077 nan 8.150 nan 0.000 0.445 3267 L N -0.345 120.834 121.223 -0.074 0.000 2.093 3267 L HA -0.167 4.173 4.340 0.000 0.000 0.208 3267 L C 2.674 179.681 176.870 0.229 0.000 1.085 3267 L CA 1.833 56.634 54.840 -0.064 0.000 0.755 3267 L CB -0.818 41.034 42.059 -0.346 0.000 0.904 3267 L HN 0.470 nan 8.230 nan 0.000 0.435 3268 Q N -0.765 119.211 119.800 0.294 0.000 2.046 3268 Q HA -0.246 4.094 4.340 0.000 0.000 0.200 3268 Q C 2.164 178.244 176.000 0.134 0.000 0.975 3268 Q CA 1.705 57.654 55.803 0.244 0.000 0.836 3268 Q CB -0.168 28.629 28.738 0.099 0.000 0.896 3268 Q HN 0.690 nan 8.270 nan 0.000 0.428 3269 Q N -0.102 119.747 119.800 0.081 0.000 2.224 3269 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 3269 Q C 1.802 177.837 176.000 0.059 0.000 0.970 3269 Q CA 0.833 56.668 55.803 0.053 0.000 0.865 3269 Q CB -0.142 28.616 28.738 0.033 0.000 0.922 3269 Q HN 0.187 nan 8.270 nan 0.000 0.445 3270 L N 1.045 122.307 121.223 0.065 0.000 2.093 3270 L HA -0.069 4.271 4.340 0.000 0.000 0.208 3270 L C 2.576 179.490 176.870 0.073 0.000 1.085 3270 L CA 1.711 56.585 54.840 0.056 0.000 0.755 3270 L CB -0.703 41.380 42.059 0.040 0.000 0.904 3270 L HN 0.241 nan 8.230 nan 0.000 0.435 3271 R N 0.013 120.586 120.500 0.121 0.000 2.073 3271 R HA -0.120 4.220 4.340 0.000 0.000 0.229 3271 R C 2.152 178.509 176.300 0.094 0.000 1.120 3271 R CA 1.514 57.703 56.100 0.148 0.000 0.967 3271 R CB -0.191 30.290 30.300 0.301 0.000 0.862 3271 R HN 0.198 nan 8.270 nan 0.000 0.436 3272 K N -0.262 120.184 120.400 0.076 0.000 2.209 3272 K HA -0.065 4.255 4.320 0.000 0.000 0.204 3272 K C 1.132 177.754 176.600 0.038 0.000 1.048 3272 K CA 1.696 58.009 56.287 0.045 0.000 0.940 3272 K CB -0.117 32.402 32.500 0.032 0.000 0.729 3272 K HN 0.281 nan 8.250 nan 0.000 0.451 3273 N N -0.773 117.952 118.700 0.042 0.000 2.370 3273 N HA 0.041 4.781 4.740 0.000 0.000 0.198 3273 N C 0.401 175.931 175.510 0.034 0.000 1.156 3273 N CA 0.424 53.494 53.050 0.033 0.000 0.839 3273 N CB 1.011 39.517 38.487 0.032 0.000 0.989 3273 N HN 0.312 nan 8.380 nan 0.000 0.468 3274 G N -0.681 108.142 108.800 0.039 0.000 2.176 3274 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 3274 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 3274 G C 0.157 175.081 174.900 0.039 0.000 0.986 3274 G CA -0.029 45.093 45.100 0.037 0.000 0.643 3274 G HN 0.301 nan 8.290 nan 0.000 0.522 3275 T N 2.949 117.529 114.554 0.043 0.000 2.780 3275 T HA 0.505 4.855 4.350 0.000 0.000 0.294 3275 T C 0.182 174.907 174.700 0.041 0.000 0.949 3275 T CA -0.248 61.874 62.100 0.038 0.000 1.074 3275 T CB 1.532 70.420 68.868 0.034 0.000 0.910 3275 T HN 0.227 nan 8.240 nan 0.000 0.501 3276 Q N 2.718 122.537 119.800 0.032 0.000 2.304 3276 Q HA 0.236 4.576 4.340 0.000 0.000 0.260 3276 Q C -0.221 175.766 176.000 -0.022 0.000 0.965 3276 Q CA -0.105 55.714 55.803 0.028 0.000 0.898 3276 Q CB 0.865 29.622 28.738 0.031 0.000 1.196 3276 Q HN 0.495 nan 8.270 nan 0.000 0.402 3277 I N 4.861 125.389 120.570 -0.071 0.000 2.328 3277 I HA 0.350 4.520 4.170 0.000 0.000 0.287 3277 I C 0.181 176.150 176.117 -0.246 0.000 1.012 3277 I CA -0.527 60.614 61.300 -0.266 0.000 1.195 3277 I CB 0.435 37.998 38.000 -0.728 0.000 1.350 3277 I HN 0.442 nan 8.210 nan 0.000 0.464 3278 I N 6.421 126.878 120.570 -0.188 0.000 2.330 3278 I HA 0.341 4.511 4.170 0.000 0.000 0.289 3278 I C 0.497 176.534 176.117 -0.134 0.000 1.001 3278 I CA -0.641 60.532 61.300 -0.212 0.000 1.193 3278 I CB 0.914 38.762 38.000 -0.253 0.000 1.345 3278 I HN 0.327 nan 8.210 nan 0.000 0.461 3279 R N 4.465 124.900 120.500 -0.108 0.000 2.242 3279 R HA 0.357 4.697 4.340 0.000 0.000 0.334 3279 R C -0.080 176.235 176.300 0.025 0.000 1.071 3279 R CA -0.065 56.053 56.100 0.029 0.000 0.922 3279 R CB 1.233 31.580 30.300 0.078 0.000 1.023 3279 R HN 0.616 nan 8.270 nan 0.000 0.458 3280 S N 1.398 117.106 115.700 0.013 0.000 2.786 3280 S HA 0.683 5.153 4.470 0.000 0.000 0.302 3280 S C -0.605 173.954 174.600 -0.068 0.000 1.080 3280 S CA -0.404 57.806 58.200 0.016 0.000 0.925 3280 S CB 1.376 64.603 63.200 0.045 0.000 1.325 3280 S HN 0.646 nan 8.310 nan 0.000 0.576 3281 S N -0.484 115.177 115.700 -0.065 0.000 2.643 3281 S HA 0.420 4.890 4.470 0.000 0.000 0.270 3281 S C -1.215 173.332 174.600 -0.089 0.000 1.166 3281 S CA -0.550 57.542 58.200 -0.181 0.000 0.815 3281 S CB 0.583 63.675 63.200 -0.181 0.000 1.139 3281 S HN 1.010 nan 8.310 nan 0.000 0.472 3282 H N -0.912 118.108 119.070 -0.083 0.000 2.524 3282 H HA 0.682 5.238 4.556 0.000 0.000 0.297 3282 H C -0.541 174.796 175.328 0.015 0.000 1.115 3282 H CA -0.693 55.359 56.048 0.007 0.000 1.027 3282 H CB -0.280 29.505 29.762 0.037 0.000 1.591 3282 H HN 0.344 nan 8.280 nan 0.000 0.543 3283 V N 1.682 121.589 119.914 -0.011 0.000 2.260 3283 V HA 0.163 4.283 4.120 0.000 0.000 0.263 3283 V C -0.110 175.988 176.094 0.007 0.000 1.036 3283 V CA -0.543 61.753 62.300 -0.006 0.000 0.874 3283 V CB 0.098 31.878 31.823 -0.072 0.000 1.116 3283 V HN 0.619 nan 8.190 nan 0.000 0.454 3284 N N 1.457 120.174 118.700 0.029 0.000 2.238 3284 N HA 0.086 4.826 4.740 0.000 0.000 0.222 3284 N C 1.420 176.911 175.510 -0.031 0.000 1.133 3284 N CA -0.163 52.896 53.050 0.015 0.000 0.854 3284 N CB 0.615 39.128 38.487 0.043 0.000 1.041 3284 N HN 0.604 nan 8.380 nan 0.000 0.510 3285 Q N 0.480 120.249 119.800 -0.051 0.000 2.302 3285 Q HA 0.197 4.537 4.340 0.000 0.000 0.202 3285 Q C 0.268 176.170 176.000 -0.164 0.000 0.936 3285 Q CA 0.358 56.106 55.803 -0.091 0.000 0.886 3285 Q CB 0.464 29.160 28.738 -0.071 0.000 0.986 3285 Q HN 0.368 nan 8.270 nan 0.000 0.487 3286 G N -1.969 106.741 108.800 -0.150 0.000 2.451 3286 G HA2 0.455 4.415 3.960 0.000 0.000 0.292 3286 G HA3 0.455 4.415 3.960 0.000 0.000 0.292 3286 G C -0.586 174.246 174.900 -0.113 0.000 1.427 3286 G CA -0.208 44.755 45.100 -0.227 0.000 0.792 3286 G HN 0.429 nan 8.290 nan 0.000 0.498 3287 G N -1.381 107.375 108.800 -0.072 0.000 2.681 3287 G HA2 0.517 4.477 3.960 0.000 0.000 0.220 3287 G HA3 0.517 4.477 3.960 0.000 0.000 0.220 3287 G C -0.330 174.699 174.900 0.216 0.000 1.353 3287 G CA 0.535 45.652 45.100 0.028 0.000 0.872 3287 G HN 2.375 nan 8.290 nan 0.000 0.557 3288 F N -3.546 116.465 119.950 0.102 0.000 2.713 3288 F HA 0.697 5.224 4.527 0.000 0.000 0.311 3288 F C -0.362 175.514 175.800 0.127 0.000 1.141 3288 F CA -1.463 56.599 58.000 0.103 0.000 0.939 3288 F CB 1.014 40.027 39.000 0.021 0.000 1.325 3288 F HN 0.657 nan 8.300 nan 0.000 0.453 3289 V N 3.175 123.338 119.914 0.415 0.000 2.432 3289 V HA 0.267 4.387 4.120 0.000 0.000 0.271 3289 V C 0.079 176.466 176.094 0.488 0.000 1.046 3289 V CA -0.466 62.018 62.300 0.307 0.000 0.945 3289 V CB 1.079 33.040 31.823 0.231 0.000 0.992 3289 V HN 0.754 nan 8.190 nan 0.000 0.471 3290 L N 5.703 127.136 121.223 0.350 0.000 2.305 3290 L HA 0.466 4.806 4.340 0.000 0.000 0.281 3290 L C 0.814 177.876 176.870 0.321 0.000 1.085 3290 L CA -0.443 54.636 54.840 0.398 0.000 0.813 3290 L CB 0.867 43.071 42.059 0.242 0.000 1.157 3290 L HN 0.674 nan 8.230 nan 0.000 0.436 3291 R N 4.665 125.397 120.500 0.386 0.000 2.537 3291 R HA 0.008 4.348 4.340 0.000 0.000 0.280 3291 R C 0.411 176.844 176.300 0.221 0.000 1.058 3291 R CA 0.085 56.372 56.100 0.312 0.000 1.057 3291 R CB 0.274 30.828 30.300 0.424 0.000 0.973 3291 R HN 0.826 nan 8.270 nan 0.000 0.438 3292 N N 0.941 119.739 118.700 0.164 0.000 2.863 3292 N HA -0.267 4.473 4.740 0.000 0.000 0.245 3292 N C 0.198 175.766 175.510 0.096 0.000 1.001 3292 N CA 1.333 54.449 53.050 0.111 0.000 0.901 3292 N CB -1.184 37.361 38.487 0.098 0.000 1.124 3292 N HN 0.684 nan 8.380 nan 0.000 0.582 3293 A N 0.609 123.498 122.820 0.114 0.000 1.831 3293 A HA -0.003 4.317 4.320 0.000 0.000 0.213 3293 A C 1.942 179.568 177.584 0.069 0.000 1.223 3293 A CA 1.214 53.303 52.037 0.086 0.000 0.604 3293 A CB -0.147 18.908 19.000 0.091 0.000 0.878 3293 A HN 0.193 nan 8.150 nan 0.000 0.450 3294 E N -0.505 119.744 120.200 0.081 0.000 2.230 3294 E HA 0.040 4.390 4.350 0.000 0.000 0.192 3294 E C 0.027 176.675 176.600 0.081 0.000 0.987 3294 E CA 0.604 57.047 56.400 0.071 0.000 0.841 3294 E CB 0.181 29.925 29.700 0.074 0.000 0.783 3294 E HN 0.497 nan 8.360 nan 0.000 0.481 3295 Q N -0.170 119.694 119.800 0.107 0.000 2.379 3295 Q HA 0.296 4.636 4.340 0.000 0.000 0.278 3295 Q C -2.579 173.455 176.000 0.057 0.000 1.068 3295 Q CA -2.021 53.848 55.803 0.110 0.000 0.816 3295 Q CB 2.571 31.469 28.738 0.266 0.000 1.387 3295 Q HN -0.062 nan 8.270 nan 0.000 0.413 3296 P HA 0.070 nan 4.420 nan 0.000 0.260 3296 P C -0.231 176.967 177.300 -0.169 0.000 1.651 3296 P CA 0.093 63.138 63.100 -0.092 0.000 1.139 3296 P CB 0.352 31.973 31.700 -0.131 0.000 1.756 3297 D N 1.561 121.939 120.400 -0.038 0.000 2.178 3297 D HA -0.139 4.501 4.640 0.000 0.000 0.202 3297 D C 1.006 177.257 176.300 -0.082 0.000 0.974 3297 D CA 1.201 55.196 54.000 -0.009 0.000 0.841 3297 D CB 0.124 40.998 40.800 0.122 0.000 0.953 3297 D HN 0.323 nan 8.370 nan 0.000 0.478 3298 D N 0.886 121.249 120.400 -0.061 0.000 2.103 3298 D HA -0.104 4.536 4.640 0.000 0.000 0.199 3298 D C 1.970 178.202 176.300 -0.115 0.000 0.978 3298 D CA 0.681 54.647 54.000 -0.056 0.000 0.829 3298 D CB -0.086 40.702 40.800 -0.019 0.000 0.981 3298 D HN 0.170 nan 8.370 nan 0.000 0.464 3299 K N 0.449 120.758 120.400 -0.151 0.000 2.032 3299 K HA -0.113 4.207 4.320 0.000 0.000 0.209 3299 K C 1.280 177.714 176.600 -0.277 0.000 1.048 3299 K CA 1.129 57.306 56.287 -0.183 0.000 0.927 3299 K CB 0.148 32.538 32.500 -0.183 0.000 0.712 3299 K HN 0.002 nan 8.250 nan 0.000 0.441 3300 N N 0.991 119.406 118.700 -0.474 0.000 2.412 3300 N HA -0.079 4.661 4.740 0.000 0.000 0.184 3300 N C -0.497 174.672 175.510 -0.568 0.000 1.101 3300 N CA 0.655 53.261 53.050 -0.740 0.000 0.881 3300 N CB 0.097 37.591 38.487 -1.656 0.000 0.969 3300 N HN 0.226 nan 8.380 nan 0.000 0.459 3301 D N -0.485 119.733 120.400 -0.304 0.000 2.716 3301 D HA -0.156 4.484 4.640 0.000 0.000 0.239 3301 D C -0.993 175.367 176.300 0.099 0.000 1.125 3301 D CA 0.413 54.363 54.000 -0.084 0.000 0.681 3301 D CB -0.970 39.806 40.800 -0.039 0.000 1.070 3301 D HN 0.160 nan 8.370 nan 0.000 0.432 3302 W N -0.520 120.748 121.300 -0.054 0.000 2.485 3302 W HA 0.695 5.355 4.660 0.000 0.000 0.364 3302 W C 0.343 176.801 176.519 -0.102 0.000 1.171 3302 W CA -0.825 56.477 57.345 -0.071 0.000 1.304 3302 W CB 0.702 30.120 29.460 -0.069 0.000 1.335 3302 W HN -0.187 nan 8.180 nan 0.000 0.643 3303 V N 1.869 121.833 119.914 0.084 0.000 2.555 3303 V HA 0.445 4.565 4.120 0.000 0.000 0.302 3303 V C -0.376 175.603 176.094 -0.192 0.000 1.038 3303 V CA -1.109 61.115 62.300 -0.125 0.000 0.887 3303 V CB 1.722 33.409 31.823 -0.227 0.000 0.991 3303 V HN 0.204 nan 8.190 nan 0.000 0.434 3304 V N 3.387 123.168 119.914 -0.221 0.000 2.472 3304 V HA 0.483 4.603 4.120 0.000 0.000 0.290 3304 V C 0.989 176.932 176.094 -0.252 0.000 1.037 3304 V CA 0.187 62.417 62.300 -0.117 0.000 0.908 3304 V CB 1.714 33.595 31.823 0.097 0.000 0.985 3304 V HN 1.031 nan 8.190 nan 0.000 0.454 3305 A N 3.208 125.946 122.820 -0.138 0.000 2.278 3305 A HA 0.146 4.466 4.320 0.000 0.000 0.212 3305 A C 1.113 178.965 177.584 0.448 0.000 1.213 3305 A CA 1.025 53.061 52.037 -0.002 0.000 0.840 3305 A CB -0.888 18.148 19.000 0.061 0.000 0.866 3305 A HN 1.213 nan 8.150 nan 0.000 0.489 3306 H N -0.300 118.960 119.070 0.316 0.000 1.452 3306 H HA -0.277 4.279 4.556 0.000 0.000 0.090 3306 H C 0.697 176.279 175.328 0.423 0.000 0.623 3306 H CA 1.643 57.939 56.048 0.413 0.000 1.901 3306 H CB -1.092 28.927 29.762 0.428 0.000 2.257 3306 H HN 0.606 nan 8.280 nan 0.000 0.961 3307 D N 2.352 122.899 120.400 0.245 0.000 2.360 3307 D HA 0.109 4.749 4.640 0.000 0.000 0.210 3307 D C 0.664 177.127 176.300 0.271 0.000 1.047 3307 D CA 0.084 54.245 54.000 0.268 0.000 0.854 3307 D CB -0.015 40.970 40.800 0.307 0.000 0.936 3307 D HN 0.283 nan 8.370 nan 0.000 0.514 3308 L N 2.413 123.817 121.223 0.301 0.000 2.455 3308 L HA 0.071 4.411 4.340 0.000 0.000 0.272 3308 L C 0.803 177.801 176.870 0.213 0.000 1.174 3308 L CA -0.616 54.376 54.840 0.254 0.000 0.869 3308 L CB 0.125 42.395 42.059 0.351 0.000 1.130 3308 L HN 0.035 nan 8.230 nan 0.000 0.474 3309 N N 3.827 122.622 118.700 0.159 0.000 2.317 3309 N HA 0.170 4.910 4.740 0.000 0.000 0.245 3309 N C -2.171 173.433 175.510 0.157 0.000 1.294 3309 N CA -1.403 51.729 53.050 0.137 0.000 0.924 3309 N CB -0.038 38.513 38.487 0.107 0.000 1.186 3309 N HN 0.165 nan 8.380 nan 0.000 0.495 3310 P HA -0.240 nan 4.420 nan 0.000 0.214 3310 P C 1.114 178.502 177.300 0.146 0.000 1.163 3310 P CA 1.828 65.009 63.100 0.135 0.000 0.889 3310 P CB -0.044 31.735 31.700 0.131 0.000 0.790 3311 E N -0.006 120.275 120.200 0.136 0.000 2.150 3311 E HA -0.191 4.159 4.350 0.000 0.000 0.193 3311 E C 1.533 178.243 176.600 0.184 0.000 0.985 3311 E CA 1.250 57.730 56.400 0.134 0.000 0.814 3311 E CB -0.777 28.990 29.700 0.111 0.000 0.752 3311 E HN 0.224 nan 8.360 nan 0.000 0.466 3312 K N 1.045 121.573 120.400 0.214 0.000 2.031 3312 K HA 0.091 4.411 4.320 0.000 0.000 0.205 3312 K C 2.312 179.147 176.600 0.392 0.000 1.049 3312 K CA 1.155 57.631 56.287 0.316 0.000 0.939 3312 K CB -0.512 32.096 32.500 0.180 0.000 0.717 3312 K HN 0.218 nan 8.250 nan 0.000 0.438 3313 A N 1.954 124.984 122.820 0.350 0.000 1.940 3313 A HA -0.219 4.101 4.320 0.000 0.000 0.219 3313 A C 2.273 180.072 177.584 0.358 0.000 1.176 3313 A CA 1.824 54.137 52.037 0.459 0.000 0.631 3313 A CB -0.497 18.727 19.000 0.373 0.000 0.814 3313 A HN 0.318 nan 8.150 nan 0.000 0.446 3314 R N -0.428 120.210 120.500 0.230 0.000 2.073 3314 R HA -0.104 4.236 4.340 0.000 0.000 0.234 3314 R C 1.852 178.216 176.300 0.107 0.000 1.134 3314 R CA 1.671 57.861 56.100 0.150 0.000 0.952 3314 R CB -0.312 30.051 30.300 0.104 0.000 0.850 3314 R HN 0.417 nan 8.270 nan 0.000 0.433 3315 I N 1.288 121.928 120.570 0.117 0.000 2.163 3315 I HA -0.266 3.904 4.170 0.000 0.000 0.243 3315 I C 2.379 178.444 176.117 -0.087 0.000 1.085 3315 I CA 1.006 62.334 61.300 0.046 0.000 1.347 3315 I CB -1.085 36.984 38.000 0.116 0.000 1.044 3315 I HN 0.313 nan 8.210 nan 0.000 0.408 3316 L N 1.259 122.414 121.223 -0.114 0.000 2.093 3316 L HA -0.074 4.266 4.340 0.000 0.000 0.208 3316 L C 2.575 179.271 176.870 -0.290 0.000 1.085 3316 L CA 2.011 56.639 54.840 -0.353 0.000 0.755 3316 L CB -0.852 40.945 42.059 -0.436 0.000 0.904 3316 L HN 0.178 nan 8.230 nan 0.000 0.435 3317 A N -0.552 122.265 122.820 -0.005 0.000 1.865 3317 A HA -0.259 4.061 4.320 0.000 0.000 0.217 3317 A C 2.286 179.849 177.584 -0.035 0.000 1.191 3317 A CA 2.245 54.339 52.037 0.096 0.000 0.623 3317 A CB -0.581 18.542 19.000 0.206 0.000 0.826 3317 A HN 0.505 nan 8.150 nan 0.000 0.444 3318 M N -0.647 118.926 119.600 -0.044 0.000 2.073 3318 M HA -0.191 4.289 4.480 0.000 0.000 0.258 3318 M C 2.180 178.400 176.300 -0.134 0.000 1.070 3318 M CA 1.918 57.182 55.300 -0.061 0.000 1.103 3318 M CB -0.696 31.879 32.600 -0.041 0.000 1.321 3318 M HN 0.290 nan 8.290 nan 0.000 0.405 3319 V N 0.316 120.082 119.914 -0.246 0.000 2.295 3319 V HA -0.243 3.877 4.120 0.000 0.000 0.246 3319 V C 2.646 178.338 176.094 -0.670 0.000 1.049 3319 V CA 2.001 64.017 62.300 -0.472 0.000 1.024 3319 V CB -1.370 30.027 31.823 -0.710 0.000 0.648 3319 V HN 0.543 nan 8.190 nan 0.000 0.447 3320 A N -0.426 122.000 122.820 -0.656 0.000 1.940 3320 A HA -0.225 4.095 4.320 0.000 0.000 0.219 3320 A C 2.191 179.704 177.584 -0.118 0.000 1.176 3320 A CA 2.159 53.952 52.037 -0.406 0.000 0.631 3320 A CB -0.545 18.324 19.000 -0.219 0.000 0.814 3320 A HN 0.528 nan 8.150 nan 0.000 0.446 3321 M N 0.177 119.719 119.600 -0.096 0.000 2.557 3321 M HA -0.072 4.408 4.480 0.000 0.000 0.259 3321 M C 1.844 178.133 176.300 -0.018 0.000 1.086 3321 M CA 1.475 56.760 55.300 -0.025 0.000 1.096 3321 M CB -0.472 32.122 32.600 -0.010 0.000 1.424 3321 M HN 0.651 nan 8.290 nan 0.000 0.488 3322 T N -2.547 111.981 114.554 -0.044 0.000 3.148 3322 T HA 0.029 4.379 4.350 0.000 0.000 0.253 3322 T C 1.528 176.247 174.700 0.032 0.000 1.134 3322 T CA 0.447 62.541 62.100 -0.010 0.000 1.051 3322 T CB 0.124 68.979 68.868 -0.021 0.000 0.959 3322 T HN 0.359 nan 8.240 nan 0.000 0.525 3323 K N -0.390 120.043 120.400 0.056 0.000 2.511 3323 K HA 0.181 4.502 4.320 0.000 0.000 0.206 3323 K C -0.136 176.509 176.600 0.074 0.000 1.333 3323 K CA 0.224 56.568 56.287 0.095 0.000 0.957 3323 K CB 1.418 34.039 32.500 0.203 0.000 1.172 3323 K HN 0.271 nan 8.250 nan 0.000 0.547 3324 T N -0.367 114.226 114.554 0.065 0.000 3.012 3324 T HA 0.144 4.494 4.350 0.000 0.000 0.330 3324 T C -1.157 173.570 174.700 0.046 0.000 1.321 3324 T CA -0.482 61.651 62.100 0.056 0.000 1.067 3324 T CB 1.898 70.807 68.868 0.068 0.000 1.235 3324 T HN 0.004 nan 8.240 nan 0.000 0.479 3325 Q N 2.226 122.050 119.800 0.039 0.000 2.179 3325 Q HA 0.165 4.505 4.340 0.000 0.000 0.213 3325 Q C -0.575 175.448 176.000 0.039 0.000 0.833 3325 Q CA -0.175 55.651 55.803 0.037 0.000 0.990 3325 Q CB 0.526 29.282 28.738 0.030 0.000 1.132 3325 Q HN 0.672 nan 8.270 nan 0.000 0.493 3326 D N -0.522 119.903 120.400 0.041 0.000 2.277 3326 D HA 0.136 4.777 4.640 0.000 0.000 0.249 3326 D C 0.555 176.879 176.300 0.040 0.000 1.134 3326 D CA 0.126 54.148 54.000 0.037 0.000 0.863 3326 D CB 1.514 42.336 40.800 0.036 0.000 1.143 3326 D HN -0.135 nan 8.370 nan 0.000 0.458 3327 S N 3.175 118.895 115.700 0.034 0.000 2.402 3327 S HA -0.096 4.374 4.470 0.000 0.000 0.229 3327 S C 1.662 176.264 174.600 0.004 0.000 1.021 3327 S CA 0.611 58.827 58.200 0.027 0.000 0.974 3327 S CB 0.091 63.310 63.200 0.032 0.000 0.800 3327 S HN 0.483 nan 8.310 nan 0.000 0.484 3328 K N 1.354 121.758 120.400 0.008 0.000 2.097 3328 K HA 0.067 4.387 4.320 0.000 0.000 0.205 3328 K C 1.804 178.409 176.600 0.008 0.000 1.050 3328 K CA 0.835 57.121 56.287 -0.001 0.000 0.938 3328 K CB -0.331 32.180 32.500 0.018 0.000 0.718 3328 K HN 0.282 nan 8.250 nan 0.000 0.442 3329 E N 0.668 120.888 120.200 0.033 0.000 2.158 3329 E HA -0.060 4.290 4.350 0.000 0.000 0.191 3329 E C 2.001 178.645 176.600 0.075 0.000 0.982 3329 E CA 0.354 56.787 56.400 0.056 0.000 0.823 3329 E CB -0.120 29.616 29.700 0.059 0.000 0.766 3329 E HN 0.054 nan 8.360 nan 0.000 0.468 3330 L N 1.044 122.311 121.223 0.074 0.000 2.093 3330 L HA -0.162 4.178 4.340 0.000 0.000 0.208 3330 L C 2.417 179.384 176.870 0.161 0.000 1.085 3330 L CA 1.490 56.414 54.840 0.139 0.000 0.755 3330 L CB -0.539 41.599 42.059 0.131 0.000 0.904 3330 L HN 0.049 nan 8.230 nan 0.000 0.435 3331 Q N -0.557 119.222 119.800 -0.034 0.000 2.079 3331 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 3331 Q C 2.399 178.191 176.000 -0.345 0.000 0.974 3331 Q CA 1.492 57.106 55.803 -0.314 0.000 0.840 3331 Q CB -0.323 28.122 28.738 -0.488 0.000 0.898 3331 Q HN 0.202 nan 8.270 nan 0.000 0.430 3332 R N 0.206 120.663 120.500 -0.071 0.000 2.096 3332 R HA -0.071 4.269 4.340 0.000 0.000 0.235 3332 R C 2.070 178.493 176.300 0.206 0.000 1.127 3332 R CA 1.396 57.572 56.100 0.127 0.000 0.968 3332 R CB -0.478 29.906 30.300 0.140 0.000 0.861 3332 R HN 0.473 nan 8.270 nan 0.000 0.440 3333 I N -0.105 120.579 120.570 0.191 0.000 2.315 3333 I HA -0.231 3.939 4.170 0.000 0.000 0.248 3333 I C 1.719 177.967 176.117 0.220 0.000 1.117 3333 I CA 1.045 62.499 61.300 0.257 0.000 1.404 3333 I CB -0.262 37.816 38.000 0.129 0.000 1.071 3333 I HN 0.022 nan 8.210 nan 0.000 0.419 3334 F N -0.636 119.368 119.950 0.091 0.000 2.604 3334 F HA -0.146 4.381 4.527 0.000 0.000 0.298 3334 F C 1.594 177.505 175.800 0.185 0.000 1.131 3334 F CA 0.830 58.889 58.000 0.099 0.000 1.457 3334 F CB -0.037 38.926 39.000 -0.062 0.000 1.095 3334 F HN 0.179 nan 8.300 nan 0.000 0.574 3335 W N -0.328 121.059 121.300 0.145 0.000 3.177 3335 W HA 0.179 4.839 4.660 0.000 0.000 0.309 3335 W C 1.478 177.974 176.519 -0.039 0.000 1.224 3335 W CA -0.022 57.273 57.345 -0.085 0.000 1.718 3335 W CB -0.407 28.973 29.460 -0.134 0.000 1.078 3335 W HN 0.122 nan 8.180 nan 0.000 0.618 3336 E N -2.033 118.325 120.200 0.263 0.000 2.421 3336 E HA 0.041 4.391 4.350 0.000 0.000 0.209 3336 E C -0.130 176.423 176.600 -0.078 0.000 0.871 3336 E CA 0.340 56.772 56.400 0.052 0.000 1.064 3336 E CB 0.531 30.218 29.700 -0.020 0.000 1.075 3336 E HN -0.029 nan 8.360 nan 0.000 0.513 3337 Y N 0.000 120.382 120.300 0.137 0.000 2.660 3337 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 3337 Y CA 0.000 58.207 58.100 0.178 0.000 1.940 3337 Y CB 0.000 38.558 38.460 0.163 0.000 1.050 3337 Y HN 0.000 nan 8.280 nan 0.000 0.758