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 2pga_1_D DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TXXXXXXXXX MKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3004 S HA 0.000 nan 4.470 nan 0.000 0.327 3004 S C 0.000 174.602 174.600 0.003 0.000 1.055 3004 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 3004 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3005 D N 1.118 121.524 120.400 0.011 0.000 2.333 3005 D HA 0.141 4.781 4.640 0.000 0.000 0.208 3005 D C 0.895 177.215 176.300 0.033 0.000 0.984 3005 D CA 1.343 55.355 54.000 0.019 0.000 0.873 3005 D CB 0.431 41.242 40.800 0.018 0.000 0.935 3005 D HN 0.553 nan 8.370 nan 0.000 0.521 3006 V N -2.470 117.463 119.914 0.032 0.000 2.914 3006 V HA 0.374 4.494 4.120 0.000 0.000 0.314 3006 V C 0.764 176.895 176.094 0.061 0.000 1.084 3006 V CA -1.004 61.332 62.300 0.059 0.000 0.963 3006 V CB 1.803 33.656 31.823 0.049 0.000 1.025 3006 V HN -0.173 nan 8.190 nan 0.000 0.432 3007 F N 1.491 121.389 119.950 -0.088 0.000 2.206 3007 F HA 0.073 4.600 4.527 0.000 0.000 0.298 3007 F C 1.862 177.456 175.800 -0.344 0.000 1.090 3007 F CA 2.415 60.282 58.000 -0.222 0.000 1.323 3007 F CB -0.140 38.691 39.000 -0.281 0.000 1.028 3007 F HN 0.848 nan 8.300 nan 0.000 0.492 3008 H N -1.310 117.660 119.070 -0.167 0.000 2.460 3008 H HA 0.219 4.775 4.556 0.000 0.000 0.297 3008 H C 2.135 177.359 175.328 -0.172 0.000 1.023 3008 H CA 1.080 56.981 56.048 -0.245 0.000 1.321 3008 H CB -0.230 29.397 29.762 -0.225 0.000 1.455 3008 H HN 0.112 nan 8.280 nan 0.000 0.539 3009 L N -0.315 120.882 121.223 -0.044 0.000 2.217 3009 L HA 0.085 4.425 4.340 0.000 0.000 0.211 3009 L C 1.231 178.186 176.870 0.141 0.000 1.107 3009 L CA 0.803 55.663 54.840 0.033 0.000 0.783 3009 L CB -0.365 41.683 42.059 -0.019 0.000 0.919 3009 L HN 0.579 nan 8.230 nan 0.000 0.442 3010 G N 1.058 109.855 108.800 -0.005 0.000 2.221 3010 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 3010 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 3010 G C -0.091 174.850 174.900 0.069 0.000 1.041 3010 G CA 0.069 45.166 45.100 -0.005 0.000 0.807 3010 G HN 0.243 nan 8.290 nan 0.000 0.502 3011 L N 0.079 121.325 121.223 0.039 0.000 2.333 3011 L HA 0.831 5.171 4.340 0.000 0.000 0.269 3011 L C 0.902 177.783 176.870 0.018 0.000 1.010 3011 L CA -0.537 54.322 54.840 0.032 0.000 0.818 3011 L CB 2.213 44.293 42.059 0.035 0.000 1.306 3011 L HN 0.349 nan 8.230 nan 0.000 0.430 3012 T N -3.097 111.464 114.554 0.012 0.000 2.950 3012 T HA 0.292 4.642 4.350 0.000 0.000 0.288 3012 T C 0.672 175.377 174.700 0.008 0.000 1.035 3012 T CA -0.815 61.290 62.100 0.009 0.000 1.028 3012 T CB 2.056 70.927 68.868 0.004 0.000 1.109 3012 T HN 0.618 nan 8.240 nan 0.000 0.514 3013 K N 0.475 120.879 120.400 0.008 0.000 2.103 3013 K HA -0.198 4.122 4.320 0.000 0.000 0.207 3013 K C 2.053 178.654 176.600 0.001 0.000 1.048 3013 K CA 1.801 58.092 56.287 0.006 0.000 0.930 3013 K CB -0.334 32.169 32.500 0.006 0.000 0.716 3013 K HN 0.652 nan 8.250 nan 0.000 0.444 3014 N N 0.870 119.569 118.700 -0.001 0.000 2.289 3014 N HA -0.139 4.601 4.740 0.000 0.000 0.184 3014 N C 0.974 176.480 175.510 -0.008 0.000 1.016 3014 N CA 1.434 54.481 53.050 -0.004 0.000 0.872 3014 N CB -0.011 38.473 38.487 -0.005 0.000 0.973 3014 N HN 0.201 nan 8.380 nan 0.000 0.433 3015 D N -0.271 120.125 120.400 -0.007 0.000 2.182 3015 D HA -0.125 4.515 4.640 0.000 0.000 0.201 3015 D C 1.482 177.777 176.300 -0.010 0.000 0.986 3015 D CA 0.703 54.695 54.000 -0.013 0.000 0.847 3015 D CB -0.070 40.724 40.800 -0.010 0.000 0.942 3015 D HN 0.283 nan 8.370 nan 0.000 0.467 3016 L N 0.365 121.585 121.223 -0.005 0.000 2.313 3016 L HA 0.014 4.354 4.340 0.000 0.000 0.214 3016 L C 0.721 177.587 176.870 -0.007 0.000 1.119 3016 L CA 0.596 55.433 54.840 -0.005 0.000 0.809 3016 L CB -0.388 41.668 42.059 -0.006 0.000 0.933 3016 L HN 0.014 nan 8.230 nan 0.000 0.449 3017 Q N -0.192 119.604 119.800 -0.008 0.000 2.435 3017 Q HA -0.293 4.047 4.340 0.000 0.000 0.312 3017 Q C 1.141 177.136 176.000 -0.009 0.000 1.333 3017 Q CA 0.418 56.216 55.803 -0.008 0.000 0.883 3017 Q CB -2.185 26.549 28.738 -0.007 0.000 1.170 3017 Q HN 0.640 nan 8.270 nan 0.000 0.443 3018 G N -1.811 106.983 108.800 -0.010 0.000 2.176 3018 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 3018 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 3018 G C 0.336 175.224 174.900 -0.020 0.000 0.979 3018 G CA 0.222 45.314 45.100 -0.013 0.000 0.641 3018 G HN 1.204 nan 8.290 nan 0.000 0.530 3019 A N -0.336 122.470 122.820 -0.023 0.000 2.561 3019 A HA 0.527 4.847 4.320 0.000 0.000 0.234 3019 A C 1.068 178.618 177.584 -0.057 0.000 1.055 3019 A CA 1.545 53.560 52.037 -0.036 0.000 0.756 3019 A CB 0.186 19.166 19.000 -0.033 0.000 0.986 3019 A HN 0.607 nan 8.150 nan 0.000 0.505 3020 Q N 0.619 120.374 119.800 -0.075 0.000 2.157 3020 Q HA 0.315 4.655 4.340 0.000 0.000 0.235 3020 Q C -0.507 175.391 176.000 -0.170 0.000 0.803 3020 Q CA -0.044 55.697 55.803 -0.103 0.000 0.967 3020 Q CB 0.737 29.434 28.738 -0.068 0.000 1.150 3020 Q HN 0.728 nan 8.270 nan 0.000 0.482 3021 L N 0.735 121.863 121.223 -0.158 0.000 2.365 3021 L HA 0.807 5.147 4.340 0.000 0.000 0.273 3021 L C -1.612 175.138 176.870 -0.199 0.000 1.000 3021 L CA -0.652 54.068 54.840 -0.200 0.000 0.819 3021 L CB 1.642 43.630 42.059 -0.117 0.000 1.284 3021 L HN -0.081 nan 8.230 nan 0.000 0.418 3022 A N 5.762 128.413 122.820 -0.282 0.000 2.343 3022 A HA 0.705 5.025 4.320 0.000 0.000 0.316 3022 A C -0.929 176.630 177.584 -0.042 0.000 1.104 3022 A CA -0.552 51.395 52.037 -0.150 0.000 0.768 3022 A CB 0.982 19.881 19.000 -0.167 0.000 1.213 3022 A HN 0.674 nan 8.150 nan 0.000 0.456 3023 I N 2.626 123.201 120.570 0.010 0.000 2.331 3023 I HA 0.371 4.541 4.170 0.000 0.000 0.292 3023 I C -0.207 175.955 176.117 0.075 0.000 0.998 3023 I CA -0.602 60.721 61.300 0.038 0.000 1.267 3023 I CB 1.749 39.760 38.000 0.018 0.000 1.386 3023 I HN 0.459 nan 8.210 nan 0.000 0.476 3024 V N 5.741 125.714 119.914 0.098 0.000 2.276 3024 V HA 0.510 4.630 4.120 0.000 0.000 0.268 3024 V C -2.514 173.625 176.094 0.076 0.000 1.032 3024 V CA -1.803 60.565 62.300 0.114 0.000 0.810 3024 V CB 0.465 32.389 31.823 0.168 0.000 1.060 3024 V HN 0.476 nan 8.190 nan 0.000 0.446 3025 P HA 0.316 nan 4.420 nan 0.000 0.276 3025 P C 0.925 178.247 177.300 0.037 0.000 1.261 3025 P CA 0.248 63.368 63.100 0.034 0.000 0.800 3025 P CB 1.980 33.688 31.700 0.014 0.000 1.066 3026 G N -0.174 108.637 108.800 0.019 0.000 2.426 3026 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 3026 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 3026 G C 0.329 175.224 174.900 -0.009 0.000 1.156 3026 G CA 0.429 45.534 45.100 0.009 0.000 0.802 3026 G HN 0.520 nan 8.290 nan 0.000 0.534 3027 D N 0.283 120.674 120.400 -0.014 0.000 2.295 3027 D HA 0.297 4.937 4.640 0.000 0.000 0.248 3027 D C -1.406 174.883 176.300 -0.019 0.000 1.154 3027 D CA -2.460 51.524 54.000 -0.028 0.000 0.857 3027 D CB 1.953 42.732 40.800 -0.034 0.000 1.117 3027 D HN -0.077 nan 8.370 nan 0.000 0.468 3028 P HA -0.136 nan 4.420 nan 0.000 0.217 3028 P C 0.714 178.010 177.300 -0.006 0.000 1.148 3028 P CA 1.132 64.234 63.100 0.003 0.000 0.828 3028 P CB 0.297 31.991 31.700 -0.010 0.000 0.783 3029 E N -1.006 119.179 120.200 -0.025 0.000 2.268 3029 E HA -0.132 4.218 4.350 0.000 0.000 0.195 3029 E C 2.084 178.644 176.600 -0.068 0.000 0.995 3029 E CA 0.317 56.694 56.400 -0.039 0.000 0.836 3029 E CB -0.237 29.440 29.700 -0.037 0.000 0.763 3029 E HN 0.173 nan 8.360 nan 0.000 0.491 3030 R N 0.642 121.105 120.500 -0.061 0.000 2.275 3030 R HA -0.018 4.322 4.340 0.000 0.000 0.199 3030 R C 1.793 178.023 176.300 -0.116 0.000 0.989 3030 R CA 0.167 56.221 56.100 -0.077 0.000 1.016 3030 R CB 0.272 30.543 30.300 -0.048 0.000 0.918 3030 R HN 0.020 nan 8.270 nan 0.000 0.473 3031 V N 1.149 120.991 119.914 -0.120 0.000 2.270 3031 V HA -0.215 3.905 4.120 0.000 0.000 0.245 3031 V C 2.448 178.294 176.094 -0.413 0.000 1.043 3031 V CA 1.946 64.152 62.300 -0.156 0.000 1.014 3031 V CB -0.420 31.389 31.823 -0.024 0.000 0.645 3031 V HN 0.386 nan 8.190 nan 0.000 0.447 3032 E N 0.777 120.587 120.200 -0.650 0.000 2.110 3032 E HA -0.273 4.077 4.350 0.000 0.000 0.193 3032 E C 2.287 178.525 176.600 -0.604 0.000 0.988 3032 E CA 1.661 57.400 56.400 -1.102 0.000 0.804 3032 E CB -0.132 28.958 29.700 -1.016 0.000 0.745 3032 E HN 0.635 nan 8.360 nan 0.000 0.458 3033 K N 0.400 120.591 120.400 -0.349 0.000 2.097 3033 K HA -0.125 4.195 4.320 0.000 0.000 0.206 3033 K C 2.284 178.774 176.600 -0.182 0.000 1.049 3033 K CA 1.339 57.495 56.287 -0.219 0.000 0.933 3033 K CB -0.136 32.278 32.500 -0.143 0.000 0.717 3033 K HN 0.139 nan 8.250 nan 0.000 0.442 3034 I N 0.887 121.350 120.570 -0.178 0.000 2.333 3034 I HA -0.156 4.014 4.170 0.000 0.000 0.246 3034 I C 2.519 178.564 176.117 -0.119 0.000 1.106 3034 I CA 0.910 62.138 61.300 -0.119 0.000 1.411 3034 I CB -0.316 37.634 38.000 -0.083 0.000 1.082 3034 I HN 0.224 nan 8.210 nan 0.000 0.420 3035 A N 0.875 123.588 122.820 -0.179 0.000 1.933 3035 A HA -0.146 4.174 4.320 0.000 0.000 0.218 3035 A C 2.448 179.975 177.584 -0.095 0.000 1.175 3035 A CA 1.792 53.764 52.037 -0.109 0.000 0.628 3035 A CB -0.732 18.193 19.000 -0.124 0.000 0.814 3035 A HN 0.429 nan 8.150 nan 0.000 0.444 3036 A N -0.660 122.054 122.820 -0.177 0.000 2.168 3036 A HA 0.168 4.488 4.320 0.000 0.000 0.215 3036 A C 1.885 179.430 177.584 -0.064 0.000 1.152 3036 A CA 0.934 52.902 52.037 -0.115 0.000 0.716 3036 A CB -0.459 18.447 19.000 -0.157 0.000 0.794 3036 A HN 0.477 nan 8.150 nan 0.000 0.465 3037 L N -1.322 119.862 121.223 -0.065 0.000 2.492 3037 L HA 0.105 4.445 4.340 0.000 0.000 0.223 3037 L C 1.086 177.940 176.870 -0.028 0.000 1.132 3037 L CA 0.164 54.977 54.840 -0.045 0.000 0.850 3037 L CB -0.291 41.739 42.059 -0.049 0.000 0.966 3037 L HN 0.427 nan 8.230 nan 0.000 0.454 3038 M N -1.516 118.073 119.600 -0.018 0.000 2.849 3038 M HA 0.285 4.765 4.480 0.000 0.000 0.299 3038 M C -0.602 175.705 176.300 0.012 0.000 1.223 3038 M CA -0.848 54.450 55.300 -0.003 0.000 0.856 3038 M CB 1.166 33.768 32.600 0.004 0.000 1.680 3038 M HN -0.193 nan 8.290 nan 0.000 0.506 3039 D N 1.140 121.550 120.400 0.016 0.000 2.304 3039 D HA 0.164 4.804 4.640 0.000 0.000 0.247 3039 D C -0.412 175.912 176.300 0.041 0.000 1.089 3039 D CA 0.090 54.103 54.000 0.023 0.000 0.910 3039 D CB 0.724 41.533 40.800 0.014 0.000 1.199 3039 D HN 0.427 nan 8.370 nan 0.000 0.426 3040 K N -0.149 120.279 120.400 0.046 0.000 3.257 3040 K HA -0.129 4.191 4.320 0.000 0.000 0.270 3040 K C -2.331 174.328 176.600 0.099 0.000 0.984 3040 K CA 0.089 56.411 56.287 0.058 0.000 0.739 3040 K CB -1.181 31.341 32.500 0.038 0.000 1.351 3040 K HN 0.383 nan 8.250 nan 0.000 0.463 3041 P HA 0.153 nan 4.420 nan 0.000 0.276 3041 P C -0.363 177.147 177.300 0.349 0.000 1.235 3041 P CA -0.079 63.200 63.100 0.298 0.000 0.772 3041 P CB 1.292 33.166 31.700 0.291 0.000 0.871 3042 V N 3.980 124.038 119.914 0.240 0.000 2.686 3042 V HA 0.265 4.385 4.120 0.000 0.000 0.306 3042 V C 0.364 176.031 176.094 -0.713 0.000 1.065 3042 V CA -0.913 61.279 62.300 -0.180 0.000 0.894 3042 V CB 2.197 33.951 31.823 -0.116 0.000 1.004 3042 V HN 0.491 nan 8.190 nan 0.000 0.424 3043 K N 3.447 122.936 120.400 -1.519 0.000 2.368 3043 K HA 0.399 4.719 4.320 0.000 0.000 0.282 3043 K C 0.202 176.358 176.600 -0.740 0.000 1.035 3043 K CA -0.179 55.028 56.287 -1.799 0.000 0.973 3043 K CB 0.776 32.370 32.500 -1.510 0.000 0.957 3043 K HN 0.644 nan 8.250 nan 0.000 0.474 3044 L N 2.581 123.499 121.223 -0.508 0.000 2.347 3044 L HA 0.334 4.674 4.340 0.000 0.000 0.196 3044 L C 0.537 177.309 176.870 -0.164 0.000 1.072 3044 L CA 0.182 54.883 54.840 -0.232 0.000 0.817 3044 L CB 0.234 42.228 42.059 -0.108 0.000 1.029 3044 L HN 0.756 nan 8.230 nan 0.000 0.478 3045 A N -1.235 121.505 122.820 -0.133 0.000 2.586 3045 A HA 0.648 4.968 4.320 0.000 0.000 0.290 3045 A C -1.217 176.302 177.584 -0.108 0.000 1.086 3045 A CA -0.299 51.673 52.037 -0.108 0.000 0.665 3045 A CB 1.711 20.725 19.000 0.024 0.000 1.279 3045 A HN -0.149 nan 8.150 nan 0.000 0.423 3046 S N 0.410 115.933 115.700 -0.295 0.000 2.680 3046 S HA 0.622 5.092 4.470 0.000 0.000 0.262 3046 S C -1.777 172.548 174.600 -0.458 0.000 1.138 3046 S CA -0.456 57.619 58.200 -0.208 0.000 1.072 3046 S CB 0.236 63.367 63.200 -0.115 0.000 1.097 3046 S HN 0.688 nan 8.310 nan 0.000 0.468 3047 H N 3.277 122.413 119.070 0.109 0.000 2.759 3047 H HA 0.535 5.091 4.556 0.000 0.000 0.354 3047 H C 0.571 175.968 175.328 0.116 0.000 1.074 3047 H CA -0.520 55.589 56.048 0.101 0.000 1.226 3047 H CB 1.534 31.359 29.762 0.106 0.000 1.648 3047 H HN 0.734 nan 8.280 nan 0.000 0.529 3048 R N 0.508 121.092 120.500 0.140 0.000 3.750 3048 R HA -0.225 4.115 4.340 0.000 0.000 0.495 3048 R C 0.995 177.200 176.300 -0.158 0.000 0.241 3048 R CA 1.897 57.991 56.100 -0.011 0.000 1.551 3048 R CB -0.740 29.563 30.300 0.006 0.000 0.956 3048 R HN 0.771 nan 8.270 nan 0.000 0.584 3049 E N 2.001 121.921 120.200 -0.467 0.000 2.437 3049 E HA 0.040 4.390 4.350 0.000 0.000 0.189 3049 E C -0.240 176.088 176.600 -0.455 0.000 1.054 3049 E CA 0.515 56.640 56.400 -0.459 0.000 0.874 3049 E CB 0.085 29.494 29.700 -0.485 0.000 1.011 3049 E HN 0.359 nan 8.360 nan 0.000 0.474 3050 F N 1.470 121.458 119.950 0.065 0.000 2.293 3050 F HA 0.308 4.835 4.527 0.000 0.000 0.370 3050 F C 0.161 176.010 175.800 0.082 0.000 1.090 3050 F CA -0.724 57.324 58.000 0.080 0.000 1.133 3050 F CB 1.507 40.570 39.000 0.105 0.000 1.360 3050 F HN -0.303 nan 8.300 nan 0.000 0.489 3051 T N 2.001 116.688 114.554 0.221 0.000 2.771 3051 T HA 0.487 4.837 4.350 0.000 0.000 0.281 3051 T C -0.313 174.538 174.700 0.251 0.000 0.982 3051 T CA -0.759 61.460 62.100 0.199 0.000 0.978 3051 T CB 1.205 70.178 68.868 0.175 0.000 0.930 3051 T HN 0.525 nan 8.240 nan 0.000 0.447 3052 S N 2.272 118.115 115.700 0.238 0.000 2.521 3052 S HA 0.781 5.251 4.470 0.000 0.000 0.295 3052 S C -1.582 173.162 174.600 0.239 0.000 1.098 3052 S CA -0.990 57.350 58.200 0.233 0.000 0.999 3052 S CB 1.249 64.537 63.200 0.147 0.000 1.034 3052 S HN 0.667 nan 8.310 nan 0.000 0.483 3053 W N 1.113 122.428 121.300 0.024 0.000 2.962 3053 W HA 0.675 5.335 4.660 0.000 0.000 0.341 3053 W C 0.134 176.657 176.519 0.007 0.000 1.155 3053 W CA -0.791 56.561 57.345 0.012 0.000 1.165 3053 W CB 1.957 31.422 29.460 0.007 0.000 1.435 3053 W HN 0.787 nan 8.180 nan 0.000 0.546 3054 R N 1.485 122.100 120.500 0.193 0.000 2.711 3054 R HA 0.905 5.245 4.340 0.000 0.000 0.284 3054 R C -0.727 175.667 176.300 0.157 0.000 0.968 3054 R CA -0.372 55.802 56.100 0.123 0.000 0.924 3054 R CB 1.626 31.951 30.300 0.041 0.000 1.162 3054 R HN 0.630 nan 8.270 nan 0.000 0.465 3055 A N 2.293 125.176 122.820 0.105 0.000 2.535 3055 A HA 0.536 4.856 4.320 0.000 0.000 0.296 3055 A C -1.593 176.019 177.584 0.046 0.000 1.248 3055 A CA -0.743 51.347 52.037 0.089 0.000 0.686 3055 A CB 1.684 20.738 19.000 0.090 0.000 1.315 3055 A HN 0.706 nan 8.150 nan 0.000 0.460 3056 E N -0.620 119.601 120.200 0.034 0.000 2.248 3056 E HA 0.548 4.898 4.350 0.000 0.000 0.267 3056 E C -2.075 174.530 176.600 0.009 0.000 0.877 3056 E CA -0.718 55.692 56.400 0.017 0.000 0.759 3056 E CB 2.468 32.177 29.700 0.014 0.000 1.182 3056 E HN 0.339 nan 8.360 nan 0.000 0.418 3057 L N 3.413 124.636 121.223 0.000 0.000 2.372 3057 L HA 0.284 4.624 4.340 0.000 0.000 0.274 3057 L C -1.036 175.830 176.870 -0.008 0.000 0.988 3057 L CA -0.135 54.701 54.840 -0.006 0.000 0.833 3057 L CB 1.046 43.099 42.059 -0.011 0.000 1.236 3057 L HN 0.491 nan 8.230 nan 0.000 0.410 3058 D N 4.383 124.778 120.400 -0.007 0.000 2.701 3058 D HA -0.205 4.435 4.640 0.000 0.000 0.235 3058 D C 1.174 177.471 176.300 -0.006 0.000 1.155 3058 D CA 1.490 55.485 54.000 -0.007 0.000 0.649 3058 D CB -1.041 39.753 40.800 -0.010 0.000 1.050 3058 D HN 1.158 nan 8.370 nan 0.000 0.425 3059 G N -0.899 107.899 108.800 -0.003 0.000 2.205 3059 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 3059 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 3059 G C 0.305 175.203 174.900 -0.003 0.000 0.980 3059 G CA 0.693 45.791 45.100 -0.002 0.000 0.632 3059 G HN 0.483 nan 8.290 nan 0.000 0.533 3060 K N 0.847 121.244 120.400 -0.005 0.000 2.182 3060 K HA 0.690 5.010 4.320 0.000 0.000 0.262 3060 K C 0.560 177.156 176.600 -0.006 0.000 0.957 3060 K CA -0.062 56.220 56.287 -0.008 0.000 0.842 3060 K CB 1.829 34.321 32.500 -0.013 0.000 1.099 3060 K HN 0.471 nan 8.250 nan 0.000 0.438 3061 A N 2.380 125.196 122.820 -0.006 0.000 2.498 3061 A HA 0.315 4.635 4.320 0.000 0.000 0.239 3061 A C -0.218 177.360 177.584 -0.009 0.000 1.068 3061 A CA -0.087 51.949 52.037 -0.003 0.000 0.766 3061 A CB 0.312 19.309 19.000 -0.004 0.000 1.003 3061 A HN 0.432 nan 8.150 nan 0.000 0.497 3062 V N 3.418 123.332 119.914 0.000 0.000 2.925 3062 V HA 0.395 4.515 4.120 0.000 0.000 0.311 3062 V C -0.609 175.494 176.094 0.014 0.000 1.104 3062 V CA -0.683 61.612 62.300 -0.008 0.000 0.954 3062 V CB 1.977 33.796 31.823 -0.006 0.000 1.022 3062 V HN 0.755 nan 8.190 nan 0.000 0.427 3063 I N 3.203 123.774 120.570 0.002 0.000 2.460 3063 I HA 0.545 4.715 4.170 0.000 0.000 0.298 3063 I C -0.338 175.812 176.117 0.055 0.000 0.989 3063 I CA -0.647 60.675 61.300 0.037 0.000 1.173 3063 I CB 1.915 39.926 38.000 0.019 0.000 1.338 3063 I HN 0.257 nan 8.210 nan 0.000 0.456 3064 V N 4.974 124.953 119.914 0.107 0.000 2.409 3064 V HA 0.412 4.532 4.120 0.000 0.000 0.291 3064 V C -0.458 175.725 176.094 0.148 0.000 1.020 3064 V CA -0.465 61.898 62.300 0.105 0.000 0.848 3064 V CB 1.988 33.861 31.823 0.082 0.000 0.990 3064 V HN 0.901 nan 8.190 nan 0.000 0.430 3065 C N 5.206 124.589 119.300 0.137 0.000 2.551 3065 C HA 0.700 5.160 4.460 0.000 0.000 0.332 3065 C C 0.554 175.646 174.990 0.171 0.000 1.139 3065 C CA -0.409 58.712 59.018 0.172 0.000 1.328 3065 C CB 1.060 28.903 27.740 0.170 0.000 1.903 3065 C HN 1.037 nan 8.230 nan 0.000 0.459 3066 S N 3.347 119.155 115.700 0.180 0.000 2.603 3066 S HA 0.400 4.870 4.470 0.000 0.000 0.268 3066 S C 0.897 175.634 174.600 0.230 0.000 1.317 3066 S CA 0.407 58.695 58.200 0.148 0.000 1.012 3066 S CB 1.276 64.527 63.200 0.086 0.000 0.926 3066 S HN 1.043 nan 8.310 nan 0.000 0.539 3067 T N -1.998 112.650 114.554 0.158 0.000 3.001 3067 T HA 0.534 4.884 4.350 0.000 0.000 0.251 3067 T C 1.158 175.910 174.700 0.086 0.000 1.040 3067 T CA 0.264 62.486 62.100 0.205 0.000 0.985 3067 T CB -0.828 68.112 68.868 0.120 0.000 1.011 3067 T HN 1.909 nan 8.240 nan 0.000 0.509 3068 G N 1.634 110.412 108.800 -0.037 0.000 2.855 3068 G HA2 -0.136 3.824 3.960 0.000 0.000 0.352 3068 G HA3 -0.136 3.824 3.960 0.000 0.000 0.352 3068 G C -0.555 174.317 174.900 -0.047 0.000 1.415 3068 G CA -0.505 44.530 45.100 -0.107 0.000 0.871 3068 G HN 0.639 nan 8.290 nan 0.000 0.543 3069 I N 2.125 122.659 120.570 -0.059 0.000 2.416 3069 I HA 0.512 4.682 4.170 0.000 0.000 0.288 3069 I C 1.104 177.208 176.117 -0.021 0.000 1.051 3069 I CA 1.226 62.504 61.300 -0.036 0.000 1.375 3069 I CB 0.633 38.603 38.000 -0.050 0.000 1.407 3069 I HN 1.945 nan 8.210 nan 0.000 0.516 3070 G N 3.849 112.645 108.800 -0.006 0.000 2.650 3070 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 3070 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 3070 G C 0.525 175.427 174.900 0.003 0.000 1.205 3070 G CA -0.500 44.599 45.100 -0.002 0.000 0.781 3070 G HN 0.925 nan 8.290 nan 0.000 0.648 3071 G N 0.656 109.455 108.800 -0.002 0.000 2.469 3071 G HA2 0.009 3.969 3.960 0.000 0.000 0.219 3071 G HA3 0.009 3.969 3.960 0.000 0.000 0.219 3071 G C 0.113 175.017 174.900 0.007 0.000 1.150 3071 G CA 2.228 47.326 45.100 -0.002 0.000 0.763 3071 G HN 0.683 nan 8.290 nan 0.000 0.561 3072 P HA -0.078 nan 4.420 nan 0.000 0.215 3072 P C 2.453 179.782 177.300 0.048 0.000 1.157 3072 P CA 2.241 65.346 63.100 0.008 0.000 0.863 3072 P CB -0.214 31.484 31.700 -0.003 0.000 0.787 3073 S N -1.848 113.893 115.700 0.068 0.000 2.402 3073 S HA -0.113 4.357 4.470 0.000 0.000 0.229 3073 S C 1.932 176.663 174.600 0.218 0.000 1.021 3073 S CA 1.712 60.019 58.200 0.177 0.000 0.974 3073 S CB -2.000 61.252 63.200 0.087 0.000 0.800 3073 S HN 0.074 nan 8.310 nan 0.000 0.484 3074 T N 3.061 117.679 114.554 0.107 0.000 2.720 3074 T HA -0.124 4.226 4.350 0.000 0.000 0.268 3074 T C 2.312 177.011 174.700 -0.002 0.000 1.037 3074 T CA 1.865 64.001 62.100 0.060 0.000 1.144 3074 T CB -0.726 68.145 68.868 0.005 0.000 0.864 3074 T HN 0.803 nan 8.240 nan 0.000 0.444 3075 S N 1.056 116.761 115.700 0.009 0.000 2.402 3075 S HA 0.005 4.475 4.470 0.000 0.000 0.229 3075 S C 2.066 176.667 174.600 0.001 0.000 1.021 3075 S CA 0.631 58.838 58.200 0.011 0.000 0.974 3075 S CB -0.683 62.620 63.200 0.171 0.000 0.800 3075 S HN 0.502 nan 8.310 nan 0.000 0.484 3076 I N 2.093 122.648 120.570 -0.024 0.000 2.202 3076 I HA -0.090 4.080 4.170 0.000 0.000 0.242 3076 I C 3.117 179.101 176.117 -0.221 0.000 1.091 3076 I CA 1.113 62.327 61.300 -0.143 0.000 1.368 3076 I CB -0.687 37.129 38.000 -0.307 0.000 1.058 3076 I HN 0.427 nan 8.210 nan 0.000 0.410 3077 A N 0.413 123.100 122.820 -0.221 0.000 1.902 3077 A HA -0.151 4.169 4.320 0.000 0.000 0.217 3077 A C 2.419 179.968 177.584 -0.058 0.000 1.181 3077 A CA 1.760 53.683 52.037 -0.191 0.000 0.623 3077 A CB -0.949 18.065 19.000 0.023 0.000 0.818 3077 A HN 0.243 nan 8.150 nan 0.000 0.443 3078 V N 0.139 119.983 119.914 -0.117 0.000 2.307 3078 V HA -0.241 3.879 4.120 0.000 0.000 0.245 3078 V C 2.630 178.639 176.094 -0.141 0.000 1.045 3078 V CA 2.432 64.559 62.300 -0.289 0.000 1.024 3078 V CB -0.759 30.696 31.823 -0.614 0.000 0.651 3078 V HN 0.763 nan 8.190 nan 0.000 0.449 3079 E N 0.985 121.129 120.200 -0.093 0.000 2.058 3079 E HA -0.262 4.088 4.350 0.000 0.000 0.194 3079 E C 2.066 178.693 176.600 0.045 0.000 0.997 3079 E CA 2.115 58.516 56.400 0.001 0.000 0.801 3079 E CB -0.325 29.406 29.700 0.051 0.000 0.746 3079 E HN 0.686 nan 8.360 nan 0.000 0.450 3080 E N -0.205 120.010 120.200 0.024 0.000 2.152 3080 E HA -0.089 4.261 4.350 0.000 0.000 0.192 3080 E C 2.279 178.919 176.600 0.068 0.000 0.983 3080 E CA 0.828 57.251 56.400 0.039 0.000 0.818 3080 E CB -0.101 29.601 29.700 0.004 0.000 0.758 3080 E HN 0.318 nan 8.360 nan 0.000 0.467 3081 L N 0.645 121.936 121.223 0.114 0.000 2.093 3081 L HA -0.149 4.191 4.340 0.000 0.000 0.208 3081 L C 2.586 179.567 176.870 0.184 0.000 1.085 3081 L CA 0.917 55.856 54.840 0.167 0.000 0.755 3081 L CB -0.410 41.832 42.059 0.304 0.000 0.904 3081 L HN 0.136 nan 8.230 nan 0.000 0.435 3082 A N -0.542 122.439 122.820 0.269 0.000 1.933 3082 A HA -0.248 4.072 4.320 0.000 0.000 0.218 3082 A C 2.204 179.856 177.584 0.113 0.000 1.175 3082 A CA 1.469 53.641 52.037 0.224 0.000 0.628 3082 A CB -0.439 18.686 19.000 0.209 0.000 0.814 3082 A HN 0.474 nan 8.150 nan 0.000 0.444 3083 Q N -0.673 119.181 119.800 0.090 0.000 2.170 3083 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 3083 Q C 1.675 177.705 176.000 0.048 0.000 0.976 3083 Q CA 1.179 57.018 55.803 0.061 0.000 0.858 3083 Q CB -0.244 28.527 28.738 0.055 0.000 0.907 3083 Q HN 0.678 nan 8.270 nan 0.000 0.433 3084 L N -1.337 119.916 121.223 0.050 0.000 2.558 3084 L HA 0.111 4.451 4.340 0.000 0.000 0.225 3084 L C 1.166 178.048 176.870 0.019 0.000 1.128 3084 L CA 0.552 55.411 54.840 0.032 0.000 0.868 3084 L CB 0.271 42.348 42.059 0.030 0.000 1.006 3084 L HN 0.423 nan 8.230 nan 0.000 0.454 3085 G N -0.479 108.335 108.800 0.024 0.000 2.205 3085 G HA2 -0.171 3.789 3.960 0.000 0.000 0.180 3085 G HA3 -0.171 3.789 3.960 0.000 0.000 0.180 3085 G C 0.198 175.081 174.900 -0.030 0.000 1.004 3085 G CA -0.716 44.386 45.100 0.004 0.000 0.670 3085 G HN 0.037 nan 8.290 nan 0.000 0.496 3086 I N 1.163 121.701 120.570 -0.054 0.000 2.588 3086 I HA 0.343 4.513 4.170 0.000 0.000 0.283 3086 I C 1.289 177.298 176.117 -0.181 0.000 1.119 3086 I CA 0.196 61.366 61.300 -0.216 0.000 1.419 3086 I CB 1.045 38.788 38.000 -0.428 0.000 1.394 3086 I HN 0.085 nan 8.210 nan 0.000 0.562 3087 R N 2.823 123.192 120.500 -0.219 0.000 2.469 3087 R HA 0.205 4.545 4.340 0.000 0.000 0.250 3087 R C -0.229 176.035 176.300 -0.059 0.000 0.909 3087 R CA 0.181 56.250 56.100 -0.051 0.000 1.050 3087 R CB 0.592 30.883 30.300 -0.015 0.000 1.256 3087 R HN 0.531 nan 8.270 nan 0.000 0.550 3088 T N 1.270 115.654 114.554 -0.285 0.000 2.879 3088 T HA 0.593 4.943 4.350 0.000 0.000 0.290 3088 T C -1.158 173.308 174.700 -0.391 0.000 0.993 3088 T CA -0.287 61.713 62.100 -0.166 0.000 0.975 3088 T CB 1.282 70.090 68.868 -0.101 0.000 0.981 3088 T HN -0.171 nan 8.240 nan 0.000 0.439 3089 F N 2.629 122.575 119.950 -0.006 0.000 2.518 3089 F HA 0.591 5.118 4.527 0.000 0.000 0.323 3089 F C -0.308 175.488 175.800 -0.008 0.000 1.129 3089 F CA -1.083 56.913 58.000 -0.007 0.000 0.920 3089 F CB 1.432 40.423 39.000 -0.014 0.000 1.160 3089 F HN 0.211 nan 8.300 nan 0.000 0.440 3090 L N 4.051 125.355 121.223 0.136 0.000 2.316 3090 L HA 0.521 4.861 4.340 0.000 0.000 0.280 3090 L C -0.086 176.832 176.870 0.080 0.000 1.006 3090 L CA -0.722 54.166 54.840 0.080 0.000 0.836 3090 L CB 1.760 43.838 42.059 0.031 0.000 1.221 3090 L HN 0.597 nan 8.230 nan 0.000 0.418 3091 R N 4.218 124.759 120.500 0.069 0.000 2.340 3091 R HA 0.452 4.792 4.340 0.000 0.000 0.300 3091 R C -0.859 175.460 176.300 0.032 0.000 1.069 3091 R CA -0.342 55.789 56.100 0.052 0.000 0.984 3091 R CB 1.078 31.400 30.300 0.038 0.000 1.003 3091 R HN 0.531 nan 8.270 nan 0.000 0.459 3092 I N 4.776 125.363 120.570 0.027 0.000 2.410 3092 I HA 0.545 4.715 4.170 0.000 0.000 0.286 3092 I C -0.747 175.379 176.117 0.015 0.000 1.009 3092 I CA -0.053 61.257 61.300 0.016 0.000 1.111 3092 I CB 1.157 39.162 38.000 0.009 0.000 1.262 3092 I HN 0.898 nan 8.210 nan 0.000 0.443 3093 G N 4.985 113.793 108.800 0.014 0.000 3.022 3093 G HA2 0.706 4.666 3.960 0.000 0.000 0.284 3093 G HA3 0.706 4.666 3.960 0.000 0.000 0.284 3093 G C -0.981 173.928 174.900 0.015 0.000 1.375 3093 G CA -0.369 44.740 45.100 0.014 0.000 0.902 3093 G HN 0.578 nan 8.290 nan 0.000 0.538 3094 T N -2.821 111.744 114.554 0.018 0.000 2.932 3094 T HA 0.740 5.090 4.350 0.000 0.000 0.289 3094 T C -0.485 174.234 174.700 0.032 0.000 1.039 3094 T CA -0.711 61.403 62.100 0.023 0.000 1.024 3094 T CB 2.041 70.924 68.868 0.025 0.000 1.090 3094 T HN 0.876 nan 8.240 nan 0.000 0.496 3095 T N -0.262 114.310 114.554 0.030 0.000 2.932 3095 T HA 0.628 4.978 4.350 0.000 0.000 0.318 3095 T C -0.421 174.294 174.700 0.025 0.000 1.265 3095 T CA -0.442 61.676 62.100 0.029 0.000 1.036 3095 T CB 1.259 70.134 68.868 0.013 0.000 1.209 3095 T HN 1.150 nan 8.240 nan 0.000 0.484 3096 G N 1.981 110.799 108.800 0.031 0.000 2.319 3096 G HA2 0.633 4.593 3.960 0.000 0.000 0.308 3096 G HA3 0.633 4.593 3.960 0.000 0.000 0.308 3096 G C 0.093 174.999 174.900 0.010 0.000 1.117 3096 G CA -0.172 44.942 45.100 0.024 0.000 0.903 3096 G HN 0.999 nan 8.290 nan 0.000 0.436 3097 A N 2.196 125.001 122.820 -0.025 0.000 2.340 3097 A HA 0.592 4.912 4.320 0.000 0.000 0.268 3097 A C 1.035 178.586 177.584 -0.056 0.000 1.100 3097 A CA -0.511 51.483 52.037 -0.071 0.000 0.803 3097 A CB 0.387 19.320 19.000 -0.111 0.000 1.043 3097 A HN 1.268 nan 8.150 nan 0.000 0.488 3098 I N -2.330 118.187 120.570 -0.088 0.000 4.240 3098 I HA 0.254 4.424 4.170 0.000 0.000 0.331 3098 I C -0.292 175.802 176.117 -0.037 0.000 1.381 3098 I CA -0.308 60.963 61.300 -0.048 0.000 1.136 3098 I CB 0.257 38.209 38.000 -0.079 0.000 1.137 3098 I HN 0.313 nan 8.210 nan 0.000 0.411 3099 Q N 3.074 122.828 119.800 -0.076 0.000 2.257 3099 Q HA 0.372 4.712 4.340 0.000 0.000 0.255 3099 Q C -1.751 174.222 176.000 -0.046 0.000 0.920 3099 Q CA -2.129 53.654 55.803 -0.034 0.000 0.927 3099 Q CB 1.814 30.520 28.738 -0.053 0.000 1.229 3099 Q HN 0.062 nan 8.270 nan 0.000 0.433 3100 P HA -0.192 nan 4.420 nan 0.000 0.219 3100 P C 0.753 178.077 177.300 0.040 0.000 1.146 3100 P CA 1.543 64.664 63.100 0.035 0.000 0.808 3100 P CB 0.132 31.867 31.700 0.058 0.000 0.779 3101 H N -1.295 117.742 119.070 -0.056 0.000 2.539 3101 H HA 0.230 4.786 4.556 0.000 0.000 0.269 3101 H C 0.449 175.722 175.328 -0.090 0.000 0.980 3101 H CA -0.308 55.711 56.048 -0.048 0.000 1.152 3101 H CB -0.520 29.227 29.762 -0.026 0.000 1.407 3101 H HN 0.133 nan 8.280 nan 0.000 0.564 3102 I N 3.202 123.451 120.570 -0.535 0.000 2.307 3102 I HA 0.107 4.277 4.170 0.000 0.000 0.289 3102 I C -0.368 175.632 176.117 -0.195 0.000 1.021 3102 I CA -0.567 60.423 61.300 -0.517 0.000 1.224 3102 I CB 0.781 38.406 38.000 -0.624 0.000 1.376 3102 I HN 0.071 nan 8.210 nan 0.000 0.470 3103 N N 5.302 123.951 118.700 -0.086 0.000 2.515 3103 N HA 0.244 4.984 4.740 0.000 0.000 0.279 3103 N C -0.231 175.262 175.510 -0.028 0.000 1.164 3103 N CA -0.533 52.495 53.050 -0.036 0.000 0.982 3103 N CB 2.026 40.511 38.487 -0.004 0.000 1.170 3103 N HN 0.187 nan 8.380 nan 0.000 0.474 3104 V N 1.018 120.918 119.914 -0.023 0.000 2.617 3104 V HA 0.148 4.268 4.120 0.000 0.000 0.304 3104 V C 1.509 177.591 176.094 -0.020 0.000 1.040 3104 V CA 1.618 63.908 62.300 -0.017 0.000 1.149 3104 V CB 0.165 31.981 31.823 -0.011 0.000 0.914 3104 V HN 1.067 nan 8.190 nan 0.000 0.487 3105 G N 3.771 112.560 108.800 -0.018 0.000 2.213 3105 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 3105 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 3105 G C -0.017 174.868 174.900 -0.024 0.000 0.991 3105 G CA 0.064 45.145 45.100 -0.032 0.000 0.629 3105 G HN 0.682 nan 8.290 nan 0.000 0.517 3106 D N -0.050 120.351 120.400 0.002 0.000 2.361 3106 D HA 0.472 5.112 4.640 0.000 0.000 0.239 3106 D C 0.617 176.946 176.300 0.049 0.000 1.200 3106 D CA 0.164 54.189 54.000 0.041 0.000 0.915 3106 D CB 1.413 42.274 40.800 0.102 0.000 1.170 3106 D HN 0.230 nan 8.370 nan 0.000 0.444 3107 V N 1.806 121.759 119.914 0.065 0.000 2.417 3107 V HA 0.356 4.476 4.120 0.000 0.000 0.291 3107 V C -0.043 176.092 176.094 0.068 0.000 1.024 3107 V CA -0.715 61.619 62.300 0.056 0.000 0.861 3107 V CB 1.209 33.063 31.823 0.051 0.000 0.985 3107 V HN 0.261 nan 8.190 nan 0.000 0.436 3108 L N 5.266 126.520 121.223 0.051 0.000 2.313 3108 L HA 0.643 4.983 4.340 0.000 0.000 0.283 3108 L C -0.684 176.202 176.870 0.028 0.000 1.013 3108 L CA -0.795 54.076 54.840 0.052 0.000 0.816 3108 L CB 1.971 44.046 42.059 0.027 0.000 1.236 3108 L HN 0.330 nan 8.230 nan 0.000 0.419 3109 V N 1.833 121.763 119.914 0.026 0.000 2.370 3109 V HA 0.304 4.424 4.120 0.000 0.000 0.283 3109 V C 0.269 176.369 176.094 0.010 0.000 1.023 3109 V CA -0.375 61.931 62.300 0.010 0.000 0.857 3109 V CB 1.759 33.581 31.823 -0.002 0.000 0.985 3109 V HN 0.734 nan 8.190 nan 0.000 0.443 3110 T N 3.460 118.015 114.554 0.003 0.000 2.743 3110 T HA 0.201 4.551 4.350 0.000 0.000 0.293 3110 T C 1.324 176.026 174.700 0.004 0.000 0.945 3110 T CA 0.191 62.290 62.100 -0.001 0.000 1.030 3110 T CB 1.200 70.062 68.868 -0.009 0.000 0.912 3110 T HN 0.970 nan 8.240 nan 0.000 0.483 3111 T N 0.821 115.381 114.554 0.009 0.000 2.937 3111 T HA 0.462 4.812 4.350 0.000 0.000 0.260 3111 T C 0.732 175.441 174.700 0.016 0.000 1.051 3111 T CA 0.309 62.422 62.100 0.021 0.000 1.141 3111 T CB 0.157 69.043 68.868 0.031 0.000 0.879 3111 T HN 0.749 nan 8.240 nan 0.000 0.459 3112 A N -0.075 122.745 122.820 0.000 0.000 2.586 3112 A HA 0.672 4.992 4.320 0.000 0.000 0.291 3112 A C -1.048 176.518 177.584 -0.030 0.000 1.062 3112 A CA -0.851 51.182 52.037 -0.008 0.000 0.666 3112 A CB 1.220 20.215 19.000 -0.009 0.000 1.281 3112 A HN 0.213 nan 8.150 nan 0.000 0.421 3113 S N -0.319 115.361 115.700 -0.034 0.000 2.536 3113 S HA 0.606 5.076 4.470 0.000 0.000 0.298 3113 S C -0.380 174.167 174.600 -0.089 0.000 1.083 3113 S CA -0.561 57.599 58.200 -0.067 0.000 0.995 3113 S CB 1.700 64.870 63.200 -0.050 0.000 1.058 3113 S HN 0.895 nan 8.310 nan 0.000 0.488 3114 V N 3.157 122.966 119.914 -0.176 0.000 2.521 3114 V HA 0.198 4.318 4.120 0.000 0.000 0.286 3114 V C 0.559 176.565 176.094 -0.148 0.000 1.034 3114 V CA -0.046 62.113 62.300 -0.235 0.000 1.045 3114 V CB 0.026 31.502 31.823 -0.579 0.000 0.974 3114 V HN 0.698 nan 8.190 nan 0.000 0.480 3115 R N 5.256 125.724 120.500 -0.053 0.000 2.891 3115 R HA 0.334 4.674 4.340 0.000 0.000 0.248 3115 R C 0.023 176.355 176.300 0.052 0.000 1.439 3115 R CA -0.133 55.974 56.100 0.013 0.000 1.288 3115 R CB 0.064 30.397 30.300 0.055 0.000 1.212 3115 R HN 0.667 nan 8.270 nan 0.000 0.605 3116 L N 2.193 123.448 121.223 0.054 0.000 2.912 3116 L HA 0.133 4.473 4.340 0.000 0.000 0.240 3116 L C 0.234 177.185 176.870 0.134 0.000 1.262 3116 L CA -0.237 54.700 54.840 0.161 0.000 1.058 3116 L CB -0.602 41.585 42.059 0.214 0.000 1.383 3116 L HN 0.516 nan 8.230 nan 0.000 0.512 3117 D N -1.462 118.992 120.400 0.090 0.000 2.525 3117 D HA 0.321 4.961 4.640 0.000 0.000 0.249 3117 D C 0.746 177.089 176.300 0.071 0.000 1.072 3117 D CA -0.380 53.658 54.000 0.063 0.000 1.067 3117 D CB 1.830 42.650 40.800 0.033 0.000 1.282 3117 D HN -0.078 nan 8.370 nan 0.000 0.587 3118 G N -1.221 107.600 108.800 0.035 0.000 2.743 3118 G HA2 0.243 4.203 3.960 0.000 0.000 0.206 3118 G HA3 0.243 4.203 3.960 0.000 0.000 0.206 3118 G C 1.275 176.138 174.900 -0.062 0.000 1.115 3118 G CA 0.570 45.687 45.100 0.028 0.000 0.782 3118 G HN 0.613 nan 8.290 nan 0.000 0.524 3119 A N 1.766 124.508 122.820 -0.130 0.000 1.972 3119 A HA -0.007 4.313 4.320 0.000 0.000 0.219 3119 A C 2.665 180.309 177.584 0.099 0.000 1.169 3119 A CA 2.390 54.306 52.037 -0.201 0.000 0.635 3119 A CB -0.640 18.319 19.000 -0.069 0.000 0.810 3119 A HN 0.714 nan 8.150 nan 0.000 0.446 3120 S N 0.176 115.960 115.700 0.140 0.000 2.399 3120 S HA -0.103 4.367 4.470 0.000 0.000 0.231 3120 S C 1.744 176.492 174.600 0.246 0.000 1.022 3120 S CA 1.429 59.760 58.200 0.218 0.000 0.983 3120 S CB -0.734 62.542 63.200 0.127 0.000 0.803 3120 S HN 0.452 nan 8.310 nan 0.000 0.480 3121 L N 0.787 122.130 121.223 0.200 0.000 2.362 3121 L HA -0.018 4.322 4.340 0.000 0.000 0.219 3121 L C 2.374 179.352 176.870 0.181 0.000 1.134 3121 L CA 1.125 56.078 54.840 0.187 0.000 0.807 3121 L CB -0.690 41.481 42.059 0.187 0.000 0.927 3121 L HN 0.504 nan 8.230 nan 0.000 0.447 3122 H N -1.827 117.199 119.070 -0.073 0.000 2.555 3122 H HA -0.002 4.554 4.556 0.000 0.000 0.269 3122 H C 1.301 176.281 175.328 -0.580 0.000 0.988 3122 H CA 0.577 56.438 56.048 -0.311 0.000 1.178 3122 H CB 0.385 29.910 29.762 -0.394 0.000 1.373 3122 H HN 0.351 nan 8.280 nan 0.000 0.588 3123 F N -0.352 119.624 119.950 0.044 0.000 2.667 3123 F HA 0.426 4.953 4.527 -0.000 0.000 0.288 3123 F C 0.850 176.567 175.800 -0.138 0.000 1.086 3123 F CA -0.008 57.958 58.000 -0.056 0.000 1.297 3123 F CB 1.036 39.986 39.000 -0.083 0.000 1.059 3123 F HN -0.040 nan 8.300 nan 0.000 0.624 3124 A N 0.406 123.256 122.820 0.051 0.000 2.589 3124 A HA 0.619 4.939 4.320 0.000 0.000 0.296 3124 A C -2.792 174.819 177.584 0.046 0.000 1.062 3124 A CA -1.418 50.579 52.037 -0.067 0.000 0.686 3124 A CB 0.690 19.482 19.000 -0.347 0.000 1.282 3124 A HN -0.178 nan 8.150 nan 0.000 0.404 3125 P HA 0.127 nan 4.420 nan 0.000 0.272 3125 P C 0.780 178.163 177.300 0.138 0.000 1.240 3125 P CA -0.232 62.922 63.100 0.090 0.000 0.791 3125 P CB 0.483 32.232 31.700 0.081 0.000 0.978 3126 M N 1.157 120.826 119.600 0.115 0.000 2.279 3126 M HA -0.154 4.326 4.480 0.000 0.000 0.264 3126 M C 1.463 177.840 176.300 0.129 0.000 1.062 3126 M CA 1.878 57.250 55.300 0.120 0.000 1.099 3126 M CB -1.276 31.380 32.600 0.093 0.000 1.394 3126 M HN 0.288 nan 8.290 nan 0.000 0.426 3127 E N -0.893 119.382 120.200 0.124 0.000 2.265 3127 E HA -0.081 4.269 4.350 0.000 0.000 0.196 3127 E C 0.167 176.841 176.600 0.124 0.000 0.996 3127 E CA 0.495 56.958 56.400 0.105 0.000 0.832 3127 E CB -0.420 29.333 29.700 0.089 0.000 0.756 3127 E HN 0.477 nan 8.360 nan 0.000 0.491 3128 F N 2.272 122.245 119.950 0.037 0.000 2.443 3128 F HA 0.191 4.718 4.527 0.000 0.000 0.353 3128 F C -2.032 173.787 175.800 0.031 0.000 1.101 3128 F CA -2.938 55.084 58.000 0.036 0.000 1.226 3128 F CB 0.650 39.676 39.000 0.045 0.000 1.140 3128 F HN -0.138 nan 8.300 nan 0.000 0.557 3129 P HA 0.177 nan 4.420 nan 0.000 0.281 3129 P C -1.302 176.022 177.300 0.040 0.000 1.252 3129 P CA -0.443 62.582 63.100 -0.126 0.000 0.778 3129 P CB 1.275 32.835 31.700 -0.233 0.000 0.895 3130 A N 3.901 126.772 122.820 0.086 0.000 3.026 3130 A HA 0.275 4.595 4.320 0.000 0.000 0.272 3130 A C 0.216 177.830 177.584 0.050 0.000 1.782 3130 A CA -0.276 51.822 52.037 0.102 0.000 1.451 3130 A CB -0.968 18.069 19.000 0.061 0.000 1.081 3130 A HN 0.466 nan 8.150 nan 0.000 0.611 3131 V N 2.040 121.987 119.914 0.055 0.000 2.483 3131 V HA 0.722 4.842 4.120 0.000 0.000 0.295 3131 V C 0.578 176.703 176.094 0.050 0.000 1.035 3131 V CA -0.225 62.091 62.300 0.027 0.000 0.896 3131 V CB 1.454 33.269 31.823 -0.014 0.000 0.986 3131 V HN 0.941 nan 8.190 nan 0.000 0.447 3132 A N 4.238 127.085 122.820 0.044 0.000 2.332 3132 A HA 0.424 4.744 4.320 0.000 0.000 0.258 3132 A C 0.027 177.656 177.584 0.074 0.000 1.087 3132 A CA -0.224 51.843 52.037 0.050 0.000 0.802 3132 A CB 0.226 19.246 19.000 0.033 0.000 1.042 3132 A HN 1.031 nan 8.150 nan 0.000 0.489 3133 D N -0.080 120.367 120.400 0.077 0.000 2.424 3133 D HA 0.123 4.763 4.640 0.000 0.000 0.244 3133 D C 0.649 177.019 176.300 0.116 0.000 1.134 3133 D CA -0.017 54.044 54.000 0.102 0.000 0.881 3133 D CB 0.181 41.033 40.800 0.087 0.000 1.191 3133 D HN 0.373 nan 8.370 nan 0.000 0.445 3134 F N 3.959 123.919 119.950 0.016 0.000 2.146 3134 F HA -0.065 4.462 4.527 0.000 0.000 0.298 3134 F C 2.051 177.858 175.800 0.010 0.000 1.096 3134 F CA 1.666 59.672 58.000 0.010 0.000 1.275 3134 F CB -0.451 38.554 39.000 0.007 0.000 1.008 3134 F HN 0.498 nan 8.300 nan 0.000 0.480 3135 A N -0.416 122.409 122.820 0.008 0.000 1.883 3135 A HA -0.239 4.081 4.320 0.000 0.000 0.217 3135 A C 2.375 179.876 177.584 -0.139 0.000 1.186 3135 A CA 1.939 53.920 52.037 -0.092 0.000 0.624 3135 A CB -1.679 17.336 19.000 0.024 0.000 0.822 3135 A HN 0.572 nan 8.150 nan 0.000 0.444 3136 C N -1.216 118.042 119.300 -0.070 0.000 2.432 3136 C HA -0.067 4.393 4.460 0.000 0.000 0.277 3136 C C 3.053 177.987 174.990 -0.094 0.000 1.249 3136 C CA 1.509 60.493 59.018 -0.057 0.000 1.725 3136 C CB -1.517 26.220 27.740 -0.005 0.000 2.028 3136 C HN 0.655 nan 8.230 nan 0.000 0.477 3137 T N 0.496 114.978 114.554 -0.121 0.000 2.746 3137 T HA -0.153 4.197 4.350 0.000 0.000 0.267 3137 T C 1.798 176.378 174.700 -0.199 0.000 1.039 3137 T CA 2.085 64.108 62.100 -0.128 0.000 1.142 3137 T CB -0.513 68.297 68.868 -0.097 0.000 0.866 3137 T HN 0.585 nan 8.240 nan 0.000 0.444 3138 T N 2.051 116.389 114.554 -0.360 0.000 2.708 3138 T HA -0.054 4.296 4.350 0.000 0.000 0.266 3138 T C 2.421 177.003 174.700 -0.196 0.000 1.037 3138 T CA 1.230 63.112 62.100 -0.363 0.000 1.146 3138 T CB -0.587 67.939 68.868 -0.571 0.000 0.865 3138 T HN 0.442 nan 8.240 nan 0.000 0.435 3139 A N 1.126 123.850 122.820 -0.160 0.000 1.908 3139 A HA -0.021 4.299 4.320 0.000 0.000 0.218 3139 A C 2.305 179.842 177.584 -0.078 0.000 1.181 3139 A CA 1.309 53.286 52.037 -0.099 0.000 0.627 3139 A CB -0.869 18.085 19.000 -0.076 0.000 0.818 3139 A HN 0.480 nan 8.150 nan 0.000 0.445 3140 L N -0.720 120.458 121.223 -0.075 0.000 2.046 3140 L HA -0.154 4.186 4.340 0.000 0.000 0.208 3140 L C 2.529 179.367 176.870 -0.054 0.000 1.077 3140 L CA 1.059 55.866 54.840 -0.054 0.000 0.747 3140 L CB -0.551 41.483 42.059 -0.042 0.000 0.896 3140 L HN 0.244 nan 8.230 nan 0.000 0.432 3141 V N -0.241 119.632 119.914 -0.068 0.000 2.307 3141 V HA -0.257 3.863 4.120 0.000 0.000 0.245 3141 V C 2.363 178.425 176.094 -0.053 0.000 1.045 3141 V CA 1.796 64.061 62.300 -0.058 0.000 1.024 3141 V CB -0.470 31.313 31.823 -0.066 0.000 0.651 3141 V HN 0.447 nan 8.190 nan 0.000 0.449 3142 E N 0.265 120.427 120.200 -0.063 0.000 2.110 3142 E HA -0.182 4.168 4.350 0.000 0.000 0.193 3142 E C 2.290 178.863 176.600 -0.046 0.000 0.988 3142 E CA 1.260 57.629 56.400 -0.052 0.000 0.804 3142 E CB -0.306 29.360 29.700 -0.057 0.000 0.745 3142 E HN 0.607 nan 8.360 nan 0.000 0.458 3143 A N 1.400 124.190 122.820 -0.049 0.000 1.930 3143 A HA -0.043 4.277 4.320 0.000 0.000 0.217 3143 A C 2.374 179.929 177.584 -0.048 0.000 1.175 3143 A CA 1.454 53.462 52.037 -0.048 0.000 0.627 3143 A CB -0.483 18.488 19.000 -0.049 0.000 0.815 3143 A HN 0.283 nan 8.150 nan 0.000 0.443 3144 A N -0.168 122.628 122.820 -0.040 0.000 1.930 3144 A HA -0.133 4.187 4.320 0.000 0.000 0.217 3144 A C 2.092 179.661 177.584 -0.026 0.000 1.175 3144 A CA 1.806 53.825 52.037 -0.029 0.000 0.627 3144 A CB -0.360 18.628 19.000 -0.020 0.000 0.815 3144 A HN 0.535 nan 8.150 nan 0.000 0.443 3145 K N 0.315 120.697 120.400 -0.030 0.000 2.097 3145 K HA -0.101 4.219 4.320 0.000 0.000 0.205 3145 K C 2.362 178.947 176.600 -0.024 0.000 1.050 3145 K CA 1.454 57.726 56.287 -0.025 0.000 0.938 3145 K CB -0.174 32.310 32.500 -0.026 0.000 0.718 3145 K HN 0.643 nan 8.250 nan 0.000 0.442 3146 S N 1.417 117.098 115.700 -0.031 0.000 2.419 3146 S HA -0.128 4.342 4.470 0.000 0.000 0.233 3146 S C 1.841 176.419 174.600 -0.038 0.000 1.016 3146 S CA 1.147 59.328 58.200 -0.033 0.000 0.974 3146 S CB -0.596 62.581 63.200 -0.037 0.000 0.786 3146 S HN 0.500 nan 8.310 nan 0.000 0.492 3147 I N -2.520 118.021 120.570 -0.049 0.000 3.928 3147 I HA 0.552 4.723 4.170 0.000 0.000 0.335 3147 I C 1.117 177.229 176.117 -0.008 0.000 1.325 3147 I CA 0.039 61.301 61.300 -0.064 0.000 1.107 3147 I CB -0.419 37.484 38.000 -0.161 0.000 1.014 3147 I HN 0.293 nan 8.210 nan 0.000 0.400 3148 G N 2.127 110.930 108.800 0.005 0.000 2.273 3148 G HA2 -0.217 3.743 3.960 0.000 0.000 0.280 3148 G HA3 -0.217 3.743 3.960 0.000 0.000 0.280 3148 G C 0.327 175.265 174.900 0.063 0.000 1.047 3148 G CA 0.221 45.336 45.100 0.026 0.000 0.869 3148 G HN 0.963 nan 8.290 nan 0.000 0.502 3149 A N -0.164 122.704 122.820 0.079 0.000 2.340 3149 A HA 0.735 5.055 4.320 0.000 0.000 0.268 3149 A C 0.916 178.512 177.584 0.020 0.000 1.100 3149 A CA 0.588 52.695 52.037 0.117 0.000 0.803 3149 A CB 0.486 19.605 19.000 0.200 0.000 1.043 3149 A HN 0.888 nan 8.150 nan 0.000 0.488 3150 T N 2.901 117.451 114.554 -0.007 0.000 2.751 3150 T HA 0.356 4.706 4.350 0.000 0.000 0.290 3150 T C 0.141 174.771 174.700 -0.118 0.000 0.919 3150 T CA 0.581 62.638 62.100 -0.071 0.000 1.136 3150 T CB -0.305 68.538 68.868 -0.041 0.000 0.875 3150 T HN 0.601 nan 8.240 nan 0.000 0.532 3151 T N 4.547 118.975 114.554 -0.210 0.000 2.829 3151 T HA 0.387 4.737 4.350 0.000 0.000 0.280 3151 T C -0.458 174.019 174.700 -0.372 0.000 0.999 3151 T CA -0.762 61.231 62.100 -0.177 0.000 0.983 3151 T CB 0.889 69.707 68.868 -0.084 0.000 0.968 3151 T HN 0.544 nan 8.240 nan 0.000 0.446 3152 H N 1.012 120.083 119.070 0.002 0.000 2.538 3152 H HA 0.559 5.115 4.556 0.000 0.000 0.353 3152 H C -1.001 174.330 175.328 0.006 0.000 1.109 3152 H CA -0.529 55.526 56.048 0.012 0.000 1.192 3152 H CB 1.915 31.672 29.762 -0.007 0.000 1.555 3152 H HN 0.265 nan 8.280 nan 0.000 0.518 3153 V N 2.260 122.243 119.914 0.116 0.000 2.448 3153 V HA 0.706 4.826 4.120 0.000 0.000 0.295 3153 V C 0.529 176.662 176.094 0.066 0.000 1.025 3153 V CA -0.171 62.168 62.300 0.064 0.000 0.859 3153 V CB 1.387 33.231 31.823 0.036 0.000 0.988 3153 V HN 1.104 nan 8.190 nan 0.000 0.431 3154 G N 3.290 112.116 108.800 0.043 0.000 2.452 3154 G HA2 0.358 4.318 3.960 0.000 0.000 0.224 3154 G HA3 0.358 4.318 3.960 0.000 0.000 0.224 3154 G C -1.471 173.431 174.900 0.005 0.000 1.208 3154 G CA -0.361 44.757 45.100 0.031 0.000 0.946 3154 G HN 0.521 nan 8.290 nan 0.000 0.481 3155 V N 0.971 120.878 119.914 -0.010 0.000 2.509 3155 V HA 0.660 4.780 4.120 0.000 0.000 0.284 3155 V C 0.227 176.272 176.094 -0.081 0.000 1.047 3155 V CA -0.113 62.162 62.300 -0.042 0.000 0.952 3155 V CB 1.349 33.146 31.823 -0.042 0.000 0.988 3155 V HN 0.772 nan 8.190 nan 0.000 0.469 3156 T N 3.620 118.112 114.554 -0.102 0.000 2.856 3156 T HA 0.659 5.010 4.350 0.000 0.000 0.283 3156 T C -0.078 174.498 174.700 -0.208 0.000 1.008 3156 T CA -0.301 61.716 62.100 -0.138 0.000 0.997 3156 T CB 1.657 70.475 68.868 -0.084 0.000 0.992 3156 T HN 0.897 nan 8.240 nan 0.000 0.454 3157 A N 2.156 124.796 122.820 -0.300 0.000 2.276 3157 A HA 0.633 4.953 4.320 0.000 0.000 0.300 3157 A C 0.298 177.814 177.584 -0.112 0.000 1.235 3157 A CA -0.467 51.348 52.037 -0.370 0.000 0.867 3157 A CB 0.435 19.028 19.000 -0.677 0.000 1.137 3157 A HN 0.629 nan 8.150 nan 0.000 0.527 3158 S N 1.980 117.625 115.700 -0.092 0.000 2.594 3158 S HA 0.543 5.013 4.470 0.000 0.000 0.322 3158 S C -0.228 174.370 174.600 -0.002 0.000 1.085 3158 S CA -0.334 57.852 58.200 -0.023 0.000 1.116 3158 S CB 0.445 63.627 63.200 -0.030 0.000 0.979 3158 S HN 1.000 nan 8.310 nan 0.000 0.465 3159 S N 3.234 118.933 115.700 -0.002 0.000 2.501 3159 S HA 0.383 4.853 4.470 0.000 0.000 0.301 3159 S C 0.356 174.928 174.600 -0.047 0.000 1.096 3159 S CA -0.617 57.559 58.200 -0.040 0.000 1.063 3159 S CB 1.231 64.340 63.200 -0.151 0.000 1.042 3159 S HN 0.695 nan 8.310 nan 0.000 0.494 3160 D N 2.000 122.382 120.400 -0.030 0.000 2.371 3160 D HA 0.097 4.737 4.640 0.000 0.000 0.221 3160 D C 0.760 177.040 176.300 -0.034 0.000 0.986 3160 D CA 0.859 54.849 54.000 -0.016 0.000 0.899 3160 D CB 0.159 40.967 40.800 0.014 0.000 0.902 3160 D HN 0.719 nan 8.370 nan 0.000 0.530 3161 T N -3.975 110.522 114.554 -0.095 0.000 2.907 3161 T HA 0.301 4.651 4.350 0.000 0.000 0.292 3161 T C 0.499 175.123 174.700 -0.126 0.000 1.043 3161 T CA -0.894 61.160 62.100 -0.075 0.000 1.003 3161 T CB 1.274 70.090 68.868 -0.087 0.000 1.084 3161 T HN -0.114 nan 8.240 nan 0.000 0.483 3162 F N 0.070 119.872 119.950 -0.248 0.000 2.416 3162 F HA 0.203 4.730 4.527 0.000 0.000 0.296 3162 F C 0.961 176.409 175.800 -0.587 0.000 1.099 3162 F CA 0.682 58.415 58.000 -0.445 0.000 1.427 3162 F CB 0.005 38.676 39.000 -0.548 0.000 1.079 3162 F HN 0.689 nan 8.300 nan 0.000 0.536 3163 Y N 0.592 120.834 120.300 -0.097 0.000 2.344 3163 Y HA 0.151 4.701 4.550 0.000 0.000 0.261 3163 Y C -0.510 175.207 175.900 -0.306 0.000 1.080 3163 Y CA 0.313 58.311 58.100 -0.170 0.000 1.151 3163 Y CB -1.812 36.637 38.460 -0.018 0.000 1.059 3163 Y HN -0.242 nan 8.280 nan 0.000 0.490 3164 P HA -0.087 nan 4.420 nan 0.000 0.218 3164 P C 1.382 178.388 177.300 -0.490 0.000 1.149 3164 P CA 2.119 65.079 63.100 -0.234 0.000 0.817 3164 P CB -0.178 31.449 31.700 -0.122 0.000 0.785 3165 G N -0.032 108.356 108.800 -0.687 0.000 2.598 3165 G HA2 -0.170 3.791 3.960 0.000 0.000 0.215 3165 G HA3 -0.170 3.791 3.960 0.000 0.000 0.215 3165 G C 1.304 175.723 174.900 -0.801 0.000 1.131 3165 G CA 0.201 44.584 45.100 -1.195 0.000 0.785 3165 G HN 0.369 nan 8.290 nan 0.000 0.539 3166 Q N -0.447 118.895 119.800 -0.763 0.000 2.188 3166 Q HA 0.200 4.540 4.340 0.000 0.000 0.212 3166 Q C -0.006 175.679 176.000 -0.526 0.000 0.846 3166 Q CA -0.277 54.853 55.803 -1.121 0.000 0.989 3166 Q CB 0.507 28.448 28.738 -1.329 0.000 1.114 3166 Q HN 0.586 nan 8.270 nan 0.000 0.488 3167 E N 1.808 121.808 120.200 -0.334 0.000 2.269 3167 E HA -0.231 4.120 4.350 0.000 0.000 0.223 3167 E C -0.945 175.480 176.600 -0.292 0.000 1.244 3167 E CA 0.151 56.399 56.400 -0.254 0.000 0.713 3167 E CB -0.359 29.341 29.700 -0.000 0.000 1.178 3167 E HN 0.348 nan 8.360 nan 0.000 0.370 3168 R N 0.128 120.450 120.500 -0.297 0.000 2.308 3168 R HA 0.201 4.541 4.340 0.000 0.000 0.305 3168 R C 0.287 176.472 176.300 -0.191 0.000 1.053 3168 R CA -0.132 55.890 56.100 -0.131 0.000 0.957 3168 R CB 0.477 30.768 30.300 -0.015 0.000 1.022 3168 R HN 0.215 nan 8.270 nan 0.000 0.461 3169 Y N 0.153 120.485 120.300 0.054 0.000 2.442 3169 Y HA -0.001 4.549 4.550 -0.000 0.000 0.250 3169 Y C 0.640 176.561 175.900 0.034 0.000 1.113 3169 Y CA -0.279 57.844 58.100 0.039 0.000 1.273 3169 Y CB 0.569 39.044 38.460 0.026 0.000 1.138 3169 Y HN 0.554 nan 8.280 nan 0.000 0.522 3170 D N 1.583 122.093 120.400 0.183 0.000 2.671 3170 D HA 0.032 4.672 4.640 0.000 0.000 0.228 3170 D C 0.180 176.522 176.300 0.070 0.000 1.102 3170 D CA 0.306 54.382 54.000 0.126 0.000 1.044 3170 D CB -0.363 40.519 40.800 0.137 0.000 1.113 3170 D HN 0.230 nan 8.370 nan 0.000 0.480 3171 T N -3.724 110.843 114.554 0.023 0.000 2.864 3171 T HA 0.202 4.552 4.350 0.000 0.000 0.289 3171 T C 0.855 175.548 174.700 -0.012 0.000 1.082 3171 T CA -0.979 61.082 62.100 -0.066 0.000 1.009 3171 T CB 1.213 70.020 68.868 -0.103 0.000 1.234 3171 T HN 0.103 nan 8.240 nan 0.000 0.526 3172 Y N 1.485 121.710 120.300 -0.125 0.000 2.081 3172 Y HA -0.197 4.353 4.550 0.000 0.000 0.280 3172 Y C 2.779 178.656 175.900 -0.039 0.000 1.163 3172 Y CA 2.826 60.880 58.100 -0.076 0.000 1.135 3172 Y CB -0.289 38.120 38.460 -0.086 0.000 0.970 3172 Y HN 0.760 nan 8.280 nan 0.000 0.498 3173 S N -1.040 114.591 115.700 -0.115 0.000 2.458 3173 S HA 0.140 4.610 4.470 0.000 0.000 0.223 3173 S C 1.875 176.423 174.600 -0.086 0.000 1.019 3173 S CA 0.694 58.794 58.200 -0.167 0.000 0.937 3173 S CB -0.388 62.805 63.200 -0.011 0.000 0.788 3173 S HN 1.010 nan 8.310 nan 0.000 0.511 3174 G N 1.633 110.423 108.800 -0.016 0.000 2.175 3174 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 3174 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 3174 G C 0.087 175.081 174.900 0.157 0.000 0.979 3174 G CA 0.546 45.690 45.100 0.073 0.000 0.663 3174 G HN 0.882 nan 8.290 nan 0.000 0.533 3175 R N -0.369 120.183 120.500 0.088 0.000 2.474 3175 R HA 0.649 4.989 4.340 0.000 0.000 0.295 3175 R C -0.837 175.494 176.300 0.052 0.000 0.980 3175 R CA -0.571 55.593 56.100 0.106 0.000 0.934 3175 R CB 1.505 31.841 30.300 0.061 0.000 1.101 3175 R HN 0.116 nan 8.270 nan 0.000 0.469 3176 V N 5.007 124.969 119.914 0.080 0.000 2.531 3176 V HA 0.203 4.323 4.120 0.000 0.000 0.301 3176 V C -0.001 176.151 176.094 0.097 0.000 1.034 3176 V CA -0.906 61.391 62.300 -0.004 0.000 0.865 3176 V CB 1.659 33.345 31.823 -0.228 0.000 0.995 3176 V HN 0.686 nan 8.190 nan 0.000 0.424 3177 V N 5.997 125.982 119.914 0.118 0.000 2.901 3177 V HA 0.035 4.155 4.120 0.000 0.000 0.307 3177 V C 1.883 178.045 176.094 0.112 0.000 1.084 3177 V CA 0.789 63.163 62.300 0.124 0.000 1.184 3177 V CB 0.892 32.806 31.823 0.151 0.000 0.941 3177 V HN 0.982 nan 8.190 nan 0.000 0.493 3178 R N 3.755 124.292 120.500 0.061 0.000 2.134 3178 R HA -0.240 4.100 4.340 0.000 0.000 0.248 3178 R C 2.290 178.575 176.300 -0.025 0.000 1.143 3178 R CA 2.611 58.726 56.100 0.025 0.000 0.957 3178 R CB -0.368 29.935 30.300 0.006 0.000 0.867 3178 R HN 0.835 nan 8.270 nan 0.000 0.441 3179 R N -0.676 119.769 120.500 -0.092 0.000 2.117 3179 R HA -0.171 4.169 4.340 0.000 0.000 0.243 3179 R C 1.376 177.434 176.300 -0.403 0.000 1.143 3179 R CA 2.028 57.950 56.100 -0.296 0.000 0.968 3179 R CB -0.203 29.821 30.300 -0.460 0.000 0.863 3179 R HN 0.328 nan 8.270 nan 0.000 0.444 3180 F N 0.113 120.081 119.950 0.031 0.000 2.721 3180 F HA 0.264 4.791 4.527 0.000 0.000 0.301 3180 F C 0.594 176.401 175.800 0.013 0.000 1.096 3180 F CA -0.425 57.594 58.000 0.031 0.000 1.308 3180 F CB 0.419 39.437 39.000 0.030 0.000 1.086 3180 F HN -0.195 nan 8.300 nan 0.000 0.587 3181 K N 0.711 121.201 120.400 0.151 0.000 2.412 3181 K HA 0.267 4.587 4.320 0.000 0.000 0.284 3181 K C 1.149 177.802 176.600 0.087 0.000 1.046 3181 K CA 0.929 57.309 56.287 0.154 0.000 0.999 3181 K CB 0.189 32.770 32.500 0.135 0.000 0.941 3181 K HN 0.363 nan 8.250 nan 0.000 0.474 3182 G N 2.289 111.157 108.800 0.114 0.000 2.184 3182 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 3182 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 3182 G C 0.806 175.675 174.900 -0.052 0.000 0.975 3182 G CA 0.846 45.966 45.100 0.033 0.000 0.642 3182 G HN 0.739 nan 8.290 nan 0.000 0.536 3183 S N -0.640 115.040 115.700 -0.035 0.000 2.402 3183 S HA 0.054 4.524 4.470 0.000 0.000 0.229 3183 S C 2.249 176.678 174.600 -0.286 0.000 1.021 3183 S CA 1.635 59.687 58.200 -0.248 0.000 0.974 3183 S CB -0.258 62.970 63.200 0.046 0.000 0.800 3183 S HN 0.643 nan 8.310 nan 0.000 0.484 3184 M N 1.427 121.082 119.600 0.091 0.000 2.086 3184 M HA -0.105 4.375 4.480 0.000 0.000 0.261 3184 M C 2.510 178.857 176.300 0.078 0.000 1.067 3184 M CA 1.965 57.403 55.300 0.230 0.000 1.116 3184 M CB -0.255 32.523 32.600 0.297 0.000 1.348 3184 M HN 0.347 nan 8.290 nan 0.000 0.407 3185 E N 0.608 120.818 120.200 0.017 0.000 2.110 3185 E HA -0.243 4.107 4.350 0.000 0.000 0.193 3185 E C 1.586 178.151 176.600 -0.058 0.000 0.988 3185 E CA 1.782 58.178 56.400 -0.006 0.000 0.804 3185 E CB -0.175 29.519 29.700 -0.009 0.000 0.745 3185 E HN 0.669 nan 8.360 nan 0.000 0.458 3186 E N -0.501 119.588 120.200 -0.185 0.000 2.051 3186 E HA -0.185 4.165 4.350 0.000 0.000 0.192 3186 E C 2.066 178.575 176.600 -0.152 0.000 0.991 3186 E CA 1.532 57.770 56.400 -0.270 0.000 0.799 3186 E CB -0.357 29.025 29.700 -0.531 0.000 0.748 3186 E HN 0.436 nan 8.360 nan 0.000 0.449 3187 W N 1.318 122.628 121.300 0.016 0.000 2.363 3187 W HA -0.177 4.483 4.660 -0.000 0.000 0.296 3187 W C 2.479 178.971 176.519 -0.046 0.000 1.212 3187 W CA 0.283 57.611 57.345 -0.027 0.000 1.260 3187 W CB -0.154 29.256 29.460 -0.084 0.000 1.131 3187 W HN 0.116 nan 8.180 nan 0.000 0.530 3188 Q N 0.424 120.317 119.800 0.156 0.000 2.050 3188 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 3188 Q C 2.513 178.552 176.000 0.065 0.000 0.980 3188 Q CA 1.779 57.631 55.803 0.082 0.000 0.840 3188 Q CB -0.665 28.106 28.738 0.055 0.000 0.898 3188 Q HN 0.322 nan 8.270 nan 0.000 0.424 3189 A N 0.459 123.308 122.820 0.047 0.000 2.070 3189 A HA -0.116 4.204 4.320 0.000 0.000 0.220 3189 A C 1.837 179.451 177.584 0.049 0.000 1.159 3189 A CA 1.130 53.186 52.037 0.032 0.000 0.656 3189 A CB -0.336 18.669 19.000 0.007 0.000 0.800 3189 A HN 0.308 nan 8.150 nan 0.000 0.453 3190 M N -1.431 118.221 119.600 0.088 0.000 2.561 3190 M HA 0.174 4.654 4.480 0.000 0.000 0.238 3190 M C 1.332 177.686 176.300 0.090 0.000 1.131 3190 M CA 0.746 56.110 55.300 0.107 0.000 1.046 3190 M CB 0.290 33.005 32.600 0.191 0.000 1.532 3190 M HN 0.607 nan 8.290 nan 0.000 0.497 3191 G N 0.591 109.436 108.800 0.076 0.000 2.157 3191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 3191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 3191 G C 0.102 175.027 174.900 0.041 0.000 0.979 3191 G CA -0.166 44.968 45.100 0.057 0.000 0.650 3191 G HN 0.306 nan 8.290 nan 0.000 0.529 3192 V N 1.759 121.698 119.914 0.042 0.000 2.673 3192 V HA 0.193 4.313 4.120 0.000 0.000 0.303 3192 V C 1.855 177.909 176.094 -0.067 0.000 1.046 3192 V CA 1.171 63.453 62.300 -0.031 0.000 1.126 3192 V CB 1.218 33.000 31.823 -0.068 0.000 0.934 3192 V HN 0.386 nan 8.190 nan 0.000 0.487 3193 M N 2.972 122.514 119.600 -0.097 0.000 2.287 3193 M HA 0.119 4.599 4.480 0.000 0.000 0.266 3193 M C 0.617 176.823 176.300 -0.157 0.000 1.079 3193 M CA 0.961 56.194 55.300 -0.112 0.000 1.146 3193 M CB 0.042 32.590 32.600 -0.087 0.000 1.374 3193 M HN 0.976 nan 8.290 nan 0.000 0.435 3194 N N -1.773 116.806 118.700 -0.202 0.000 3.185 3194 N HA 0.154 4.894 4.740 0.000 0.000 0.238 3194 N C -2.002 173.343 175.510 -0.275 0.000 1.451 3194 N CA -0.652 52.280 53.050 -0.197 0.000 0.888 3194 N CB 1.174 39.603 38.487 -0.098 0.000 1.413 3194 N HN -0.114 nan 8.380 nan 0.000 0.511 3195 Y N -0.269 119.977 120.300 -0.090 0.000 2.409 3195 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 3195 Y C 0.361 176.203 175.900 -0.096 0.000 1.033 3195 Y CA -0.090 57.940 58.100 -0.116 0.000 1.094 3195 Y CB 1.624 39.997 38.460 -0.145 0.000 1.210 3195 Y HN 0.825 nan 8.280 nan 0.000 0.456 3196 E N -0.248 120.013 120.200 0.101 0.000 2.269 3196 E HA 0.508 4.858 4.350 0.000 0.000 0.243 3196 E C -1.094 175.522 176.600 0.026 0.000 1.114 3196 E CA -0.729 55.700 56.400 0.048 0.000 0.896 3196 E CB 1.094 30.812 29.700 0.030 0.000 1.811 3196 E HN 0.432 nan 8.360 nan 0.000 0.472 3197 M N -0.610 119.000 119.600 0.017 0.000 2.410 3197 M HA 0.357 4.837 4.480 0.000 0.000 0.376 3197 M C -0.250 176.051 176.300 0.002 0.000 1.051 3197 M CA 0.190 55.494 55.300 0.006 0.000 0.949 3197 M CB 0.761 33.369 32.600 0.014 0.000 1.577 3197 M HN 0.492 nan 8.290 nan 0.000 0.560 3198 E N -0.609 119.591 120.200 0.000 0.000 2.535 3198 E HA 0.069 4.419 4.350 0.000 0.000 0.216 3198 E C 1.803 178.393 176.600 -0.016 0.000 0.845 3198 E CA 0.649 57.045 56.400 -0.006 0.000 1.306 3198 E CB 0.384 30.084 29.700 -0.000 0.000 1.291 3198 E HN 0.305 nan 8.360 nan 0.000 0.635 3199 S N 0.946 116.637 115.700 -0.014 0.000 2.382 3199 S HA -0.108 4.362 4.470 0.000 0.000 0.228 3199 S C 2.217 176.804 174.600 -0.023 0.000 1.027 3199 S CA 1.024 59.212 58.200 -0.019 0.000 0.991 3199 S CB -0.297 62.893 63.200 -0.016 0.000 0.823 3199 S HN 0.227 nan 8.310 nan 0.000 0.469 3200 A N 1.728 124.538 122.820 -0.017 0.000 1.902 3200 A HA -0.040 4.280 4.320 0.000 0.000 0.217 3200 A C 2.449 180.030 177.584 -0.005 0.000 1.181 3200 A CA 2.165 54.200 52.037 -0.004 0.000 0.623 3200 A CB -1.682 17.320 19.000 0.005 0.000 0.818 3200 A HN 0.576 nan 8.150 nan 0.000 0.443 3201 T N 0.004 114.547 114.554 -0.018 0.000 2.701 3201 T HA -0.117 4.233 4.350 0.000 0.000 0.263 3201 T C 1.873 176.490 174.700 -0.139 0.000 1.040 3201 T CA 1.467 63.542 62.100 -0.042 0.000 1.147 3201 T CB -0.442 68.411 68.868 -0.025 0.000 0.865 3201 T HN 0.339 nan 8.240 nan 0.000 0.426 3202 L N 1.144 122.292 121.223 -0.125 0.000 1.990 3202 L HA -0.066 4.274 4.340 0.000 0.000 0.213 3202 L C 2.191 178.964 176.870 -0.161 0.000 1.072 3202 L CA 1.789 56.525 54.840 -0.173 0.000 0.755 3202 L CB -0.735 41.261 42.059 -0.105 0.000 0.889 3202 L HN 0.258 nan 8.230 nan 0.000 0.432 3203 L N -1.516 119.661 121.223 -0.077 0.000 2.056 3203 L HA -0.157 4.183 4.340 0.000 0.000 0.207 3203 L C 2.340 179.205 176.870 -0.008 0.000 1.078 3203 L CA 1.575 56.399 54.840 -0.027 0.000 0.749 3203 L CB -1.109 40.956 42.059 0.010 0.000 0.901 3203 L HN 0.302 nan 8.230 nan 0.000 0.433 3204 T N 0.630 115.177 114.554 -0.012 0.000 2.777 3204 T HA -0.192 4.158 4.350 0.000 0.000 0.266 3204 T C 1.869 176.483 174.700 -0.143 0.000 1.040 3204 T CA 1.814 63.933 62.100 0.033 0.000 1.141 3204 T CB -0.206 68.707 68.868 0.075 0.000 0.868 3204 T HN 0.436 nan 8.240 nan 0.000 0.444 3205 M N 0.089 119.466 119.600 -0.371 0.000 2.229 3205 M HA 0.009 4.489 4.480 0.000 0.000 0.264 3205 M C 2.181 178.212 176.300 -0.449 0.000 1.063 3205 M CA 1.424 56.261 55.300 -0.773 0.000 1.114 3205 M CB -0.972 30.698 32.600 -1.551 0.000 1.387 3205 M HN 0.166 nan 8.290 nan 0.000 0.420 3206 C N 1.325 120.453 119.300 -0.287 0.000 2.500 3206 C HA 0.201 4.661 4.460 0.000 0.000 0.279 3206 C C 3.253 178.226 174.990 -0.029 0.000 1.288 3206 C CA 0.966 59.894 59.018 -0.150 0.000 1.710 3206 C CB -1.053 26.627 27.740 -0.100 0.000 2.052 3206 C HN 0.758 nan 8.230 nan 0.000 0.488 3207 A N 0.985 123.827 122.820 0.035 0.000 2.070 3207 A HA -0.114 4.206 4.320 0.000 0.000 0.220 3207 A C 2.123 179.814 177.584 0.179 0.000 1.159 3207 A CA 2.027 54.161 52.037 0.161 0.000 0.656 3207 A CB -0.551 18.618 19.000 0.281 0.000 0.800 3207 A HN 0.712 nan 8.150 nan 0.000 0.453 3208 S N -1.907 113.776 115.700 -0.029 0.000 2.556 3208 S HA 0.158 4.628 4.470 0.000 0.000 0.216 3208 S C 0.977 175.530 174.600 -0.080 0.000 0.970 3208 S CA 0.268 58.344 58.200 -0.206 0.000 0.912 3208 S CB 0.077 62.931 63.200 -0.576 0.000 0.790 3208 S HN 0.639 nan 8.310 nan 0.000 0.504 3209 Q N 0.134 119.916 119.800 -0.031 0.000 2.093 3209 Q HA 0.346 4.686 4.340 0.000 0.000 0.217 3209 Q C 0.699 176.716 176.000 0.029 0.000 0.785 3209 Q CA 0.115 55.917 55.803 -0.001 0.000 1.038 3209 Q CB 1.182 29.911 28.738 -0.014 0.000 1.190 3209 Q HN 0.636 nan 8.270 nan 0.000 0.468 3210 G N 1.455 110.283 108.800 0.046 0.000 2.136 3210 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 3210 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 3210 G C -0.102 174.842 174.900 0.074 0.000 0.989 3210 G CA 0.049 45.185 45.100 0.062 0.000 0.682 3210 G HN 0.226 nan 8.290 nan 0.000 0.522 3211 L N -0.244 121.027 121.223 0.080 0.000 2.334 3211 L HA 0.666 5.006 4.340 0.000 0.000 0.275 3211 L C 0.976 177.927 176.870 0.135 0.000 1.036 3211 L CA -1.135 53.786 54.840 0.136 0.000 0.807 3211 L CB 1.206 43.378 42.059 0.189 0.000 1.231 3211 L HN 0.054 nan 8.230 nan 0.000 0.438 3212 R N 1.724 122.319 120.500 0.159 0.000 2.312 3212 R HA 0.762 5.102 4.340 0.000 0.000 0.311 3212 R C -0.749 175.656 176.300 0.175 0.000 1.004 3212 R CA -0.517 55.660 56.100 0.129 0.000 0.902 3212 R CB 1.558 31.909 30.300 0.085 0.000 1.073 3212 R HN 0.710 nan 8.270 nan 0.000 0.457 3213 A N 1.522 124.416 122.820 0.124 0.000 2.449 3213 A HA 0.803 5.124 4.320 0.000 0.000 0.302 3213 A C -0.674 176.952 177.584 0.071 0.000 1.048 3213 A CA -0.655 51.455 52.037 0.122 0.000 0.708 3213 A CB 2.164 21.208 19.000 0.074 0.000 1.274 3213 A HN 0.766 nan 8.150 nan 0.000 0.410 3214 G N -0.305 108.533 108.800 0.062 0.000 2.605 3214 G HA2 0.696 4.656 3.960 0.000 0.000 0.296 3214 G HA3 0.696 4.656 3.960 0.000 0.000 0.296 3214 G C -1.115 173.802 174.900 0.028 0.000 1.304 3214 G CA -0.559 44.559 45.100 0.030 0.000 0.941 3214 G HN 1.249 nan 8.290 nan 0.000 0.475 3215 M N 1.458 121.066 119.600 0.014 0.000 2.224 3215 M HA 0.675 5.155 4.480 0.000 0.000 0.281 3215 M C -1.860 174.443 176.300 0.006 0.000 1.025 3215 M CA -0.695 54.612 55.300 0.012 0.000 0.954 3215 M CB 1.986 34.590 32.600 0.007 0.000 1.639 3215 M HN 0.705 nan 8.290 nan 0.000 0.461 3216 V N 4.211 124.130 119.914 0.008 0.000 2.876 3216 V HA 1.057 5.177 4.120 0.000 0.000 0.312 3216 V C -1.536 174.565 176.094 0.011 0.000 1.085 3216 V CA 0.135 62.439 62.300 0.007 0.000 0.945 3216 V CB 1.961 33.786 31.823 0.003 0.000 1.017 3216 V HN 1.207 nan 8.190 nan 0.000 0.428 3217 A N 3.623 126.451 122.820 0.014 0.000 2.549 3217 A HA 0.906 5.226 4.320 0.000 0.000 0.297 3217 A C -0.302 177.294 177.584 0.021 0.000 1.061 3217 A CA -0.148 51.899 52.037 0.015 0.000 0.690 3217 A CB 1.862 20.869 19.000 0.012 0.000 1.287 3217 A HN 1.597 nan 8.150 nan 0.000 0.402 3218 G N 0.056 108.869 108.800 0.021 0.000 2.343 3218 G HA2 0.529 4.489 3.960 0.000 0.000 0.319 3218 G HA3 0.529 4.489 3.960 0.000 0.000 0.319 3218 G C -0.569 174.340 174.900 0.015 0.000 1.126 3218 G CA -0.395 44.719 45.100 0.023 0.000 0.889 3218 G HN 0.898 nan 8.290 nan 0.000 0.457 3219 V N 3.678 123.598 119.914 0.009 0.000 2.439 3219 V HA 0.063 4.183 4.120 0.000 0.000 0.271 3219 V C 1.399 177.494 176.094 0.002 0.000 1.040 3219 V CA 0.183 62.483 62.300 -0.000 0.000 1.002 3219 V CB 0.548 32.363 31.823 -0.014 0.000 1.000 3219 V HN 0.755 nan 8.190 nan 0.000 0.477 3220 I N 3.656 124.232 120.570 0.010 0.000 3.941 3220 I HA 0.496 4.666 4.170 0.000 0.000 0.321 3220 I C 0.332 176.459 176.117 0.016 0.000 1.284 3220 I CA 0.375 61.684 61.300 0.014 0.000 1.226 3220 I CB 0.889 38.904 38.000 0.025 0.000 1.045 3220 I HN 0.429 nan 8.210 nan 0.000 0.420 3221 V N 0.890 120.811 119.914 0.012 0.000 3.225 3221 V HA 0.457 4.577 4.120 0.000 0.000 0.293 3221 V C -1.973 174.121 176.094 -0.000 0.000 1.405 3221 V CA -0.659 61.648 62.300 0.012 0.000 1.038 3221 V CB 2.322 34.160 31.823 0.025 0.000 1.123 3221 V HN 0.344 nan 8.190 nan 0.000 0.447 3222 N N 3.853 122.552 118.700 -0.001 0.000 2.443 3222 N HA 0.424 5.164 4.740 0.000 0.000 0.269 3222 N C 0.581 176.096 175.510 0.008 0.000 0.985 3222 N CA -0.589 52.456 53.050 -0.009 0.000 0.921 3222 N CB 1.866 40.340 38.487 -0.021 0.000 1.195 3222 N HN 0.641 nan 8.380 nan 0.000 0.492 3223 R N 0.584 121.096 120.500 0.019 0.000 2.237 3223 R HA -0.031 4.309 4.340 0.000 0.000 0.219 3223 R C 0.864 177.190 176.300 0.043 0.000 1.080 3223 R CA 0.501 56.625 56.100 0.041 0.000 0.995 3223 R CB -0.784 29.565 30.300 0.082 0.000 0.875 3223 R HN 0.723 nan 8.270 nan 0.000 0.462 3235 K N 0.852 121.246 120.400 -0.011 0.000 1.985 3235 K HA -0.112 4.208 4.320 0.000 0.000 0.210 3235 K C 1.419 178.018 176.600 -0.003 0.000 1.047 3235 K CA 2.354 58.637 56.287 -0.007 0.000 0.932 3235 K CB -0.422 32.074 32.500 -0.006 0.000 0.716 3235 K HN 0.636 nan 8.250 nan 0.000 0.439 3236 Q N 0.391 120.183 119.800 -0.013 0.000 2.515 3236 Q HA -0.042 4.298 4.340 0.000 0.000 0.212 3236 Q C 0.969 176.959 176.000 -0.018 0.000 0.970 3236 Q CA 0.683 56.482 55.803 -0.008 0.000 0.941 3236 Q CB 0.164 28.873 28.738 -0.048 0.000 0.998 3236 Q HN 0.363 nan 8.270 nan 0.000 0.518 3237 T N 0.126 114.671 114.554 -0.015 0.000 2.643 3237 T HA -0.100 4.250 4.350 0.000 0.000 0.256 3237 T C 1.333 176.059 174.700 0.043 0.000 1.061 3237 T CA 0.848 62.947 62.100 -0.001 0.000 1.163 3237 T CB -0.144 68.721 68.868 -0.006 0.000 0.865 3237 T HN 0.293 nan 8.240 nan 0.000 0.407 3238 E N 1.540 121.756 120.200 0.027 0.000 2.065 3238 E HA -0.203 4.147 4.350 0.000 0.000 0.201 3238 E C 2.689 179.312 176.600 0.038 0.000 1.016 3238 E CA 1.845 58.260 56.400 0.024 0.000 0.818 3238 E CB -0.570 29.134 29.700 0.006 0.000 0.749 3238 E HN 0.597 nan 8.360 nan 0.000 0.453 3239 S N 0.364 116.093 115.700 0.048 0.000 2.372 3239 S HA -0.263 4.207 4.470 0.000 0.000 0.227 3239 S C 1.964 176.612 174.600 0.079 0.000 1.044 3239 S CA 1.841 60.074 58.200 0.055 0.000 1.050 3239 S CB -0.644 62.598 63.200 0.070 0.000 0.901 3239 S HN 0.288 nan 8.310 nan 0.000 0.447 3240 H N 2.017 121.077 119.070 -0.016 0.000 2.321 3240 H HA 0.257 4.813 4.556 0.000 0.000 0.300 3240 H C 2.573 177.891 175.328 -0.015 0.000 1.087 3240 H CA 1.587 57.626 56.048 -0.015 0.000 1.319 3240 H CB -0.891 28.864 29.762 -0.012 0.000 1.379 3240 H HN 0.562 nan 8.280 nan 0.000 0.501 3241 A N -0.086 122.795 122.820 0.102 0.000 1.902 3241 A HA -0.137 4.184 4.320 0.000 0.000 0.217 3241 A C 2.630 180.217 177.584 0.006 0.000 1.181 3241 A CA 1.737 53.799 52.037 0.042 0.000 0.623 3241 A CB -0.846 18.177 19.000 0.038 0.000 0.818 3241 A HN 0.266 nan 8.150 nan 0.000 0.443 3242 V N 0.203 120.119 119.914 0.002 0.000 2.343 3242 V HA -0.272 3.848 4.120 0.000 0.000 0.247 3242 V C 2.426 178.499 176.094 -0.036 0.000 1.051 3242 V CA 2.292 64.581 62.300 -0.018 0.000 1.036 3242 V CB -0.694 31.116 31.823 -0.022 0.000 0.654 3242 V HN 0.540 nan 8.190 nan 0.000 0.451 3243 K N -0.138 120.230 120.400 -0.053 0.000 2.032 3243 K HA -0.140 4.180 4.320 0.000 0.000 0.209 3243 K C 2.087 178.640 176.600 -0.077 0.000 1.048 3243 K CA 1.706 57.943 56.287 -0.083 0.000 0.927 3243 K CB -0.346 32.066 32.500 -0.148 0.000 0.712 3243 K HN 0.382 nan 8.250 nan 0.000 0.441 3244 I N 0.494 121.020 120.570 -0.073 0.000 2.163 3244 I HA -0.280 3.890 4.170 0.000 0.000 0.243 3244 I C 2.423 178.515 176.117 -0.041 0.000 1.085 3244 I CA 1.009 62.275 61.300 -0.057 0.000 1.347 3244 I CB -0.284 37.693 38.000 -0.038 0.000 1.044 3244 I HN 0.010 nan 8.210 nan 0.000 0.408 3245 V N 0.369 120.266 119.914 -0.029 0.000 2.407 3245 V HA -0.206 3.914 4.120 0.000 0.000 0.248 3245 V C 2.346 178.424 176.094 -0.027 0.000 1.055 3245 V CA 1.661 63.947 62.300 -0.022 0.000 1.049 3245 V CB 0.125 31.942 31.823 -0.011 0.000 0.662 3245 V HN 0.217 nan 8.190 nan 0.000 0.455 3246 V N -0.217 119.678 119.914 -0.032 0.000 2.358 3246 V HA -0.149 3.971 4.120 0.000 0.000 0.246 3246 V C 2.666 178.739 176.094 -0.034 0.000 1.047 3246 V CA 2.052 64.333 62.300 -0.032 0.000 1.035 3246 V CB -0.636 31.166 31.823 -0.035 0.000 0.658 3246 V HN 0.541 nan 8.190 nan 0.000 0.452 3247 E N 0.289 120.464 120.200 -0.041 0.000 2.077 3247 E HA -0.190 4.160 4.350 0.000 0.000 0.193 3247 E C 2.365 178.941 176.600 -0.039 0.000 0.989 3247 E CA 1.532 57.907 56.400 -0.042 0.000 0.800 3247 E CB -0.452 29.217 29.700 -0.051 0.000 0.746 3247 E HN 0.553 nan 8.360 nan 0.000 0.452 3248 A N 1.411 124.207 122.820 -0.039 0.000 1.877 3248 A HA -0.142 4.178 4.320 0.000 0.000 0.216 3248 A C 2.448 180.011 177.584 -0.035 0.000 1.186 3248 A CA 2.266 54.279 52.037 -0.039 0.000 0.620 3248 A CB -0.696 18.281 19.000 -0.038 0.000 0.822 3248 A HN 0.282 nan 8.150 nan 0.000 0.443 3249 A N -0.086 122.716 122.820 -0.031 0.000 1.917 3249 A HA -0.240 4.080 4.320 0.000 0.000 0.219 3249 A C 2.208 179.774 177.584 -0.030 0.000 1.182 3249 A CA 1.754 53.773 52.037 -0.030 0.000 0.633 3249 A CB -0.555 18.428 19.000 -0.028 0.000 0.819 3249 A HN 0.587 nan 8.150 nan 0.000 0.448 3250 R N -0.645 119.838 120.500 -0.028 0.000 2.117 3250 R HA -0.150 4.190 4.340 0.000 0.000 0.243 3250 R C 2.150 178.435 176.300 -0.025 0.000 1.143 3250 R CA 1.716 57.801 56.100 -0.025 0.000 0.968 3250 R CB -0.316 29.969 30.300 -0.025 0.000 0.863 3250 R HN 0.551 nan 8.270 nan 0.000 0.444 3251 R N 0.267 120.750 120.500 -0.029 0.000 2.307 3251 R HA 0.040 4.380 4.340 0.000 0.000 0.199 3251 R C 1.483 177.767 176.300 -0.026 0.000 1.000 3251 R CA 0.580 56.663 56.100 -0.028 0.000 1.023 3251 R CB 0.119 30.398 30.300 -0.035 0.000 0.908 3251 R HN 0.236 nan 8.270 nan 0.000 0.473 3252 L N 0.435 121.642 121.223 -0.028 0.000 2.693 3252 L HA 0.226 4.566 4.340 0.000 0.000 0.235 3252 L C 0.609 177.463 176.870 -0.025 0.000 1.127 3252 L CA -0.189 54.635 54.840 -0.026 0.000 0.914 3252 L CB 0.199 42.240 42.059 -0.030 0.000 1.193 3252 L HN 0.028 nan 8.230 nan 0.000 0.502 3253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 3253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 3253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502