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 1rxs_1_L DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET 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 0.000 174.600 174.600 -0.000 0.000 1.055 3004 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 3004 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 3005 D N 1.405 121.808 120.400 0.006 0.000 2.348 3005 D HA 0.167 4.807 4.640 0.000 0.000 0.211 3005 D C 0.835 177.150 176.300 0.025 0.000 0.998 3005 D CA 1.269 55.278 54.000 0.015 0.000 0.873 3005 D CB 0.620 41.429 40.800 0.015 0.000 0.925 3005 D HN 0.615 nan 8.370 nan 0.000 0.524 3006 V N -2.272 117.656 119.914 0.022 0.000 2.876 3006 V HA 0.352 4.472 4.120 0.000 0.000 0.312 3006 V C 0.799 176.918 176.094 0.043 0.000 1.085 3006 V CA -1.022 61.304 62.300 0.043 0.000 0.945 3006 V CB 1.790 33.633 31.823 0.034 0.000 1.017 3006 V HN -0.200 nan 8.190 nan 0.000 0.428 3007 F N 1.899 121.777 119.950 -0.121 0.000 2.134 3007 F HA 0.011 4.538 4.527 0.000 0.000 0.299 3007 F C 1.917 177.500 175.800 -0.362 0.000 1.097 3007 F CA 2.578 60.419 58.000 -0.265 0.000 1.264 3007 F CB -0.225 38.556 39.000 -0.366 0.000 1.001 3007 F HN 0.854 nan 8.300 nan 0.000 0.479 3008 H N -1.284 117.686 119.070 -0.168 0.000 2.439 3008 H HA 0.213 4.769 4.556 0.000 0.000 0.299 3008 H C 2.044 177.262 175.328 -0.183 0.000 1.033 3008 H CA 1.137 57.029 56.048 -0.261 0.000 1.348 3008 H CB -0.168 29.474 29.762 -0.200 0.000 1.449 3008 H HN 0.140 nan 8.280 nan 0.000 0.544 3009 L N -0.258 120.936 121.223 -0.049 0.000 2.395 3009 L HA 0.160 4.500 4.340 0.000 0.000 0.218 3009 L C 1.048 177.991 176.870 0.122 0.000 1.130 3009 L CA 0.513 55.374 54.840 0.035 0.000 0.826 3009 L CB -0.237 41.810 42.059 -0.020 0.000 0.941 3009 L HN 0.493 nan 8.230 nan 0.000 0.451 3010 G N 1.512 110.289 108.800 -0.037 0.000 2.295 3010 G HA2 -0.268 3.692 3.960 0.000 0.000 0.287 3010 G HA3 -0.268 3.692 3.960 0.000 0.000 0.287 3010 G C -0.215 174.723 174.900 0.064 0.000 1.055 3010 G CA 0.148 45.225 45.100 -0.039 0.000 0.922 3010 G HN 0.263 nan 8.290 nan 0.000 0.503 3011 L N -0.264 120.978 121.223 0.031 0.000 2.354 3011 L HA 0.855 5.195 4.340 0.000 0.000 0.264 3011 L C 0.679 177.558 176.870 0.016 0.000 1.008 3011 L CA -0.646 54.212 54.840 0.030 0.000 0.819 3011 L CB 2.443 44.523 42.059 0.036 0.000 1.339 3011 L HN 0.350 nan 8.230 nan 0.000 0.420 3012 T N -3.451 111.110 114.554 0.012 0.000 2.918 3012 T HA 0.297 4.647 4.350 0.000 0.000 0.286 3012 T C 0.676 175.381 174.700 0.008 0.000 1.026 3012 T CA -0.859 61.246 62.100 0.009 0.000 1.031 3012 T CB 2.146 71.017 68.868 0.004 0.000 1.046 3012 T HN 0.593 nan 8.240 nan 0.000 0.479 3013 K N 0.838 121.244 120.400 0.009 0.000 2.089 3013 K HA -0.235 4.085 4.320 0.000 0.000 0.210 3013 K C 1.937 178.539 176.600 0.003 0.000 1.048 3013 K CA 1.537 57.828 56.287 0.008 0.000 0.926 3013 K CB -0.328 32.177 32.500 0.008 0.000 0.714 3013 K HN 0.688 nan 8.250 nan 0.000 0.448 3014 N N 1.039 119.740 118.700 0.002 0.000 2.149 3014 N HA -0.167 4.573 4.740 0.000 0.000 0.188 3014 N C 1.106 176.613 175.510 -0.004 0.000 1.019 3014 N CA 1.302 54.351 53.050 -0.002 0.000 0.857 3014 N CB -0.084 38.401 38.487 -0.003 0.000 0.997 3014 N HN 0.221 nan 8.380 nan 0.000 0.426 3015 D N 0.627 121.025 120.400 -0.004 0.000 2.221 3015 D HA -0.127 4.513 4.640 0.000 0.000 0.204 3015 D C 1.747 178.044 176.300 -0.005 0.000 0.982 3015 D CA 0.556 54.552 54.000 -0.008 0.000 0.857 3015 D CB -0.023 40.773 40.800 -0.006 0.000 0.934 3015 D HN 0.246 nan 8.370 nan 0.000 0.475 3016 L N 0.504 121.726 121.223 -0.001 0.000 2.418 3016 L HA 0.012 4.352 4.340 0.000 0.000 0.218 3016 L C 0.756 177.624 176.870 -0.004 0.000 1.125 3016 L CA 0.574 55.414 54.840 -0.001 0.000 0.835 3016 L CB -0.266 41.791 42.059 -0.002 0.000 0.953 3016 L HN 0.005 nan 8.230 nan 0.000 0.454 3017 Q N -0.406 119.391 119.800 -0.005 0.000 2.457 3017 Q HA -0.292 4.048 4.340 0.000 0.000 0.283 3017 Q C 1.141 177.137 176.000 -0.007 0.000 1.234 3017 Q CA 0.550 56.350 55.803 -0.005 0.000 0.877 3017 Q CB -2.451 26.284 28.738 -0.004 0.000 1.250 3017 Q HN 0.625 nan 8.270 nan 0.000 0.481 3018 G N -1.542 107.253 108.800 -0.008 0.000 2.159 3018 G HA2 -0.263 3.697 3.960 0.000 0.000 0.256 3018 G HA3 -0.263 3.697 3.960 0.000 0.000 0.256 3018 G C 0.341 175.231 174.900 -0.018 0.000 0.977 3018 G CA 0.342 45.436 45.100 -0.011 0.000 0.652 3018 G HN 1.219 nan 8.290 nan 0.000 0.531 3019 A N 0.184 122.992 122.820 -0.021 0.000 2.531 3019 A HA 0.589 4.909 4.320 0.000 0.000 0.236 3019 A C 1.471 179.022 177.584 -0.055 0.000 1.062 3019 A CA 1.843 53.859 52.037 -0.035 0.000 0.760 3019 A CB 0.228 19.210 19.000 -0.031 0.000 0.995 3019 A HN 1.680 nan 8.150 nan 0.000 0.501 3020 T N -0.053 114.457 114.554 -0.073 0.000 3.058 3020 T HA 0.404 4.754 4.350 0.000 0.000 0.278 3020 T C 0.032 174.630 174.700 -0.169 0.000 0.974 3020 T CA 0.077 62.116 62.100 -0.101 0.000 0.893 3020 T CB -0.508 68.321 68.868 -0.065 0.000 1.138 3020 T HN 0.596 nan 8.240 nan 0.000 0.529 3021 L N 1.586 122.710 121.223 -0.164 0.000 2.365 3021 L HA 0.892 5.232 4.340 0.000 0.000 0.273 3021 L C -1.447 175.295 176.870 -0.214 0.000 1.000 3021 L CA -0.978 53.736 54.840 -0.210 0.000 0.819 3021 L CB 1.883 43.868 42.059 -0.122 0.000 1.284 3021 L HN 0.204 nan 8.230 nan 0.000 0.418 3022 A N 5.542 128.182 122.820 -0.300 0.000 2.356 3022 A HA 0.696 5.016 4.320 0.000 0.000 0.310 3022 A C -0.976 176.573 177.584 -0.058 0.000 1.075 3022 A CA -0.544 51.391 52.037 -0.170 0.000 0.746 3022 A CB 1.055 19.940 19.000 -0.192 0.000 1.221 3022 A HN 0.672 nan 8.150 nan 0.000 0.443 3023 I N 2.428 122.997 120.570 -0.001 0.000 2.371 3023 I HA 0.354 4.524 4.170 0.000 0.000 0.290 3023 I C -0.107 176.054 176.117 0.074 0.000 1.028 3023 I CA -0.487 60.833 61.300 0.033 0.000 1.345 3023 I CB 1.649 39.658 38.000 0.014 0.000 1.407 3023 I HN 0.444 nan 8.210 nan 0.000 0.501 3024 V N 5.752 125.727 119.914 0.102 0.000 2.289 3024 V HA 0.511 4.631 4.120 0.000 0.000 0.272 3024 V C -2.511 173.633 176.094 0.083 0.000 1.026 3024 V CA -1.874 60.499 62.300 0.122 0.000 0.807 3024 V CB 0.394 32.328 31.823 0.184 0.000 1.044 3024 V HN 0.469 nan 8.190 nan 0.000 0.443 3025 P HA 0.324 nan 4.420 nan 0.000 0.277 3025 P C 0.977 178.302 177.300 0.042 0.000 1.271 3025 P CA 0.211 63.335 63.100 0.040 0.000 0.795 3025 P CB 1.783 33.495 31.700 0.020 0.000 1.101 3026 G N -0.419 108.395 108.800 0.023 0.000 2.396 3026 G HA2 -0.079 3.881 3.960 0.000 0.000 0.214 3026 G HA3 -0.079 3.881 3.960 0.000 0.000 0.214 3026 G C 0.214 175.111 174.900 -0.004 0.000 1.166 3026 G CA 0.525 45.633 45.100 0.013 0.000 0.793 3026 G HN 0.550 nan 8.290 nan 0.000 0.533 3027 D N 0.226 120.620 120.400 -0.010 0.000 2.274 3027 D HA 0.281 4.921 4.640 0.000 0.000 0.239 3027 D C -1.196 175.095 176.300 -0.016 0.000 1.104 3027 D CA -2.619 51.366 54.000 -0.025 0.000 0.840 3027 D CB 2.095 42.877 40.800 -0.030 0.000 1.100 3027 D HN -0.052 nan 8.370 nan 0.000 0.477 3028 P HA -0.160 nan 4.420 nan 0.000 0.217 3028 P C 0.435 177.739 177.300 0.006 0.000 1.148 3028 P CA 1.041 64.145 63.100 0.007 0.000 0.834 3028 P CB 0.406 32.098 31.700 -0.012 0.000 0.783 3029 D N -0.963 119.427 120.400 -0.017 0.000 2.347 3029 D HA -0.033 4.607 4.640 0.000 0.000 0.215 3029 D C 1.711 177.977 176.300 -0.056 0.000 0.976 3029 D CA 0.526 54.509 54.000 -0.027 0.000 0.884 3029 D CB 0.055 40.838 40.800 -0.027 0.000 0.915 3029 D HN 0.228 nan 8.370 nan 0.000 0.526 3030 R N 0.311 120.777 120.500 -0.056 0.000 2.334 3030 R HA 0.113 4.453 4.340 0.000 0.000 0.212 3030 R C 2.108 178.340 176.300 -0.113 0.000 0.897 3030 R CA 0.025 56.079 56.100 -0.077 0.000 1.056 3030 R CB -0.038 30.233 30.300 -0.049 0.000 1.046 3030 R HN 0.075 nan 8.270 nan 0.000 0.513 3031 V N 1.673 121.523 119.914 -0.106 0.000 2.261 3031 V HA -0.267 3.853 4.120 0.000 0.000 0.246 3031 V C 2.513 178.364 176.094 -0.405 0.000 1.047 3031 V CA 2.238 64.455 62.300 -0.139 0.000 1.015 3031 V CB -0.431 31.393 31.823 0.002 0.000 0.642 3031 V HN 0.372 nan 8.190 nan 0.000 0.446 3032 E N 0.219 120.039 120.200 -0.634 0.000 2.085 3032 E HA -0.304 4.046 4.350 0.000 0.000 0.194 3032 E C 2.200 178.402 176.600 -0.663 0.000 0.994 3032 E CA 1.660 57.373 56.400 -1.145 0.000 0.801 3032 E CB -0.072 29.096 29.700 -0.886 0.000 0.743 3032 E HN 0.525 nan 8.360 nan 0.000 0.453 3033 K N 0.239 120.417 120.400 -0.371 0.000 2.057 3033 K HA -0.090 4.230 4.320 0.000 0.000 0.207 3033 K C 2.049 178.533 176.600 -0.193 0.000 1.049 3033 K CA 1.464 57.611 56.287 -0.233 0.000 0.931 3033 K CB -0.089 32.322 32.500 -0.149 0.000 0.714 3033 K HN 0.217 nan 8.250 nan 0.000 0.440 3034 I N 0.232 120.694 120.570 -0.181 0.000 2.202 3034 I HA -0.259 3.911 4.170 0.000 0.000 0.242 3034 I C 2.286 178.327 176.117 -0.126 0.000 1.091 3034 I CA 1.166 62.392 61.300 -0.123 0.000 1.368 3034 I CB -0.315 37.634 38.000 -0.085 0.000 1.058 3034 I HN 0.147 nan 8.210 nan 0.000 0.410 3035 A N 0.704 123.412 122.820 -0.188 0.000 1.972 3035 A HA -0.086 4.234 4.320 0.000 0.000 0.219 3035 A C 2.430 179.949 177.584 -0.109 0.000 1.169 3035 A CA 1.590 53.554 52.037 -0.122 0.000 0.635 3035 A CB -0.727 18.196 19.000 -0.127 0.000 0.810 3035 A HN 0.424 nan 8.150 nan 0.000 0.446 3036 A N -1.167 121.538 122.820 -0.192 0.000 2.216 3036 A HA 0.174 4.494 4.320 0.000 0.000 0.214 3036 A C 1.703 179.244 177.584 -0.072 0.000 1.160 3036 A CA 1.023 52.984 52.037 -0.126 0.000 0.725 3036 A CB -0.353 18.546 19.000 -0.168 0.000 0.784 3036 A HN 0.363 nan 8.150 nan 0.000 0.472 3037 L N -1.193 119.989 121.223 -0.069 0.000 2.418 3037 L HA 0.182 4.522 4.340 0.000 0.000 0.218 3037 L C 1.402 178.255 176.870 -0.030 0.000 1.125 3037 L CA 1.030 55.841 54.840 -0.047 0.000 0.835 3037 L CB -0.511 41.518 42.059 -0.050 0.000 0.953 3037 L HN 0.404 nan 8.230 nan 0.000 0.454 3038 M N -1.792 117.795 119.600 -0.021 0.000 2.474 3038 M HA 0.230 4.710 4.480 0.000 0.000 0.238 3038 M C -0.330 175.975 176.300 0.009 0.000 1.111 3038 M CA -0.692 54.606 55.300 -0.005 0.000 1.025 3038 M CB 0.500 33.101 32.600 0.002 0.000 1.348 3038 M HN -0.199 nan 8.290 nan 0.000 0.579 3039 D N 0.884 121.294 120.400 0.017 0.000 2.229 3039 D HA 0.194 4.834 4.640 0.000 0.000 0.249 3039 D C -0.419 175.906 176.300 0.042 0.000 1.027 3039 D CA -0.160 53.854 54.000 0.024 0.000 0.923 3039 D CB 0.945 41.754 40.800 0.015 0.000 1.174 3039 D HN 0.352 nan 8.370 nan 0.000 0.443 3040 K N -0.011 120.417 120.400 0.046 0.000 3.278 3040 K HA -0.120 4.200 4.320 0.000 0.000 0.270 3040 K C -2.362 174.295 176.600 0.095 0.000 0.955 3040 K CA 0.216 56.537 56.287 0.057 0.000 0.723 3040 K CB -1.753 30.769 32.500 0.037 0.000 1.382 3040 K HN 0.416 nan 8.250 nan 0.000 0.461 3041 P HA 0.170 nan 4.420 nan 0.000 0.271 3041 P C -0.173 177.320 177.300 0.322 0.000 1.220 3041 P CA -0.128 63.147 63.100 0.291 0.000 0.768 3041 P CB 0.982 32.867 31.700 0.307 0.000 0.848 3042 V N 3.522 123.574 119.914 0.230 0.000 2.760 3042 V HA 0.322 4.442 4.120 0.000 0.000 0.309 3042 V C 0.305 176.015 176.094 -0.639 0.000 1.077 3042 V CA -0.980 61.223 62.300 -0.162 0.000 0.910 3042 V CB 2.168 33.927 31.823 -0.108 0.000 1.008 3042 V HN 0.449 nan 8.190 nan 0.000 0.424 3043 K N 2.920 122.512 120.400 -1.347 0.000 2.322 3043 K HA 0.465 4.785 4.320 0.000 0.000 0.283 3043 K C 0.193 176.413 176.600 -0.633 0.000 1.042 3043 K CA -0.238 55.127 56.287 -1.536 0.000 0.958 3043 K CB 0.802 32.462 32.500 -1.399 0.000 0.984 3043 K HN 0.665 nan 8.250 nan 0.000 0.473 3044 L N 2.451 123.424 121.223 -0.416 0.000 2.347 3044 L HA 0.360 4.700 4.340 0.000 0.000 0.196 3044 L C 0.520 177.309 176.870 -0.135 0.000 1.072 3044 L CA 0.191 54.916 54.840 -0.191 0.000 0.817 3044 L CB 0.254 42.264 42.059 -0.082 0.000 1.029 3044 L HN 0.779 nan 8.230 nan 0.000 0.478 3045 A N -1.171 121.585 122.820 -0.108 0.000 2.586 3045 A HA 0.626 4.946 4.320 0.000 0.000 0.290 3045 A C -1.186 176.349 177.584 -0.082 0.000 1.086 3045 A CA -0.264 51.728 52.037 -0.074 0.000 0.665 3045 A CB 1.754 20.795 19.000 0.069 0.000 1.279 3045 A HN -0.123 nan 8.150 nan 0.000 0.423 3046 S N 0.496 116.045 115.700 -0.251 0.000 2.614 3046 S HA 0.595 5.065 4.470 0.000 0.000 0.259 3046 S C -1.849 172.486 174.600 -0.442 0.000 1.118 3046 S CA -0.466 57.618 58.200 -0.193 0.000 1.065 3046 S CB 0.214 63.337 63.200 -0.128 0.000 1.121 3046 S HN 0.743 nan 8.310 nan 0.000 0.458 3047 H N 3.353 122.484 119.070 0.102 0.000 2.759 3047 H HA 0.532 5.088 4.556 0.000 0.000 0.354 3047 H C 0.575 175.967 175.328 0.106 0.000 1.074 3047 H CA -0.424 55.681 56.048 0.094 0.000 1.226 3047 H CB 1.632 31.455 29.762 0.101 0.000 1.648 3047 H HN 0.759 nan 8.280 nan 0.000 0.529 3048 R N 0.451 121.026 120.500 0.124 0.000 3.750 3048 R HA -0.239 4.101 4.340 0.000 0.000 0.495 3048 R C 1.211 177.408 176.300 -0.172 0.000 0.241 3048 R CA 1.934 58.021 56.100 -0.022 0.000 1.551 3048 R CB -0.716 29.581 30.300 -0.006 0.000 0.956 3048 R HN 0.767 nan 8.270 nan 0.000 0.584 3049 E N 1.975 121.893 120.200 -0.470 0.000 2.494 3049 E HA -0.016 4.334 4.350 0.000 0.000 0.193 3049 E C -0.147 176.158 176.600 -0.493 0.000 1.074 3049 E CA 0.709 56.808 56.400 -0.501 0.000 0.867 3049 E CB 0.045 29.418 29.700 -0.546 0.000 0.924 3049 E HN 0.362 nan 8.360 nan 0.000 0.502 3050 F N 1.676 121.660 119.950 0.056 0.000 2.313 3050 F HA 0.309 4.836 4.527 0.000 0.000 0.369 3050 F C 0.284 176.129 175.800 0.076 0.000 1.109 3050 F CA -0.661 57.383 58.000 0.073 0.000 1.132 3050 F CB 1.445 40.500 39.000 0.093 0.000 1.291 3050 F HN -0.321 nan 8.300 nan 0.000 0.496 3051 T N 1.956 116.636 114.554 0.209 0.000 2.794 3051 T HA 0.459 4.809 4.350 0.000 0.000 0.280 3051 T C -0.138 174.707 174.700 0.242 0.000 0.987 3051 T CA -0.484 61.731 62.100 0.190 0.000 0.993 3051 T CB 1.326 70.297 68.868 0.172 0.000 0.939 3051 T HN 0.409 nan 8.240 nan 0.000 0.449 3052 T N 3.483 118.171 114.554 0.223 0.000 2.841 3052 T HA 0.487 4.837 4.350 0.000 0.000 0.285 3052 T C -1.235 173.594 174.700 0.216 0.000 0.991 3052 T CA -0.574 61.654 62.100 0.213 0.000 0.966 3052 T CB 0.640 69.588 68.868 0.133 0.000 0.962 3052 T HN 0.449 nan 8.240 nan 0.000 0.438 3053 W N 1.947 123.262 121.300 0.025 0.000 2.781 3053 W HA 0.662 5.322 4.660 0.000 0.000 0.345 3053 W C 0.146 176.670 176.519 0.009 0.000 1.085 3053 W CA -1.074 56.279 57.345 0.013 0.000 1.198 3053 W CB 1.306 30.770 29.460 0.008 0.000 1.423 3053 W HN 0.375 nan 8.180 nan 0.000 0.532 3054 R N 1.704 122.323 120.500 0.199 0.000 2.589 3054 R HA 0.875 5.215 4.340 0.000 0.000 0.293 3054 R C -0.633 175.758 176.300 0.151 0.000 0.963 3054 R CA -0.308 55.868 56.100 0.127 0.000 0.905 3054 R CB 1.428 31.758 30.300 0.050 0.000 1.144 3054 R HN 0.653 nan 8.270 nan 0.000 0.459 3055 A N 2.735 125.618 122.820 0.105 0.000 2.507 3055 A HA 0.556 4.876 4.320 0.000 0.000 0.284 3055 A C -1.416 176.196 177.584 0.046 0.000 1.281 3055 A CA -0.677 51.413 52.037 0.088 0.000 0.744 3055 A CB 1.660 20.711 19.000 0.085 0.000 1.332 3055 A HN 0.720 nan 8.150 nan 0.000 0.454 3056 E N -0.758 119.462 120.200 0.034 0.000 2.266 3056 E HA 0.558 4.908 4.350 0.000 0.000 0.268 3056 E C -2.175 174.430 176.600 0.009 0.000 0.879 3056 E CA -0.652 55.759 56.400 0.017 0.000 0.762 3056 E CB 2.324 32.033 29.700 0.016 0.000 1.199 3056 E HN 0.359 nan 8.360 nan 0.000 0.422 3057 L N 3.586 124.810 121.223 0.001 0.000 2.404 3057 L HA 0.301 4.641 4.340 0.000 0.000 0.272 3057 L C -1.310 175.556 176.870 -0.007 0.000 0.980 3057 L CA -0.218 54.619 54.840 -0.005 0.000 0.836 3057 L CB 1.304 43.357 42.059 -0.010 0.000 1.238 3057 L HN 0.514 nan 8.230 nan 0.000 0.408 3058 D N 4.516 124.912 120.400 -0.007 0.000 2.692 3058 D HA -0.179 4.461 4.640 0.000 0.000 0.233 3058 D C 1.261 177.558 176.300 -0.005 0.000 1.172 3058 D CA 1.661 55.657 54.000 -0.007 0.000 0.636 3058 D CB -1.024 39.770 40.800 -0.010 0.000 1.028 3058 D HN 1.167 nan 8.370 nan 0.000 0.419 3059 G N -1.207 107.591 108.800 -0.003 0.000 2.212 3059 G HA2 -0.365 3.595 3.960 0.000 0.000 0.266 3059 G HA3 -0.365 3.595 3.960 0.000 0.000 0.266 3059 G C 0.281 175.180 174.900 -0.003 0.000 0.978 3059 G CA 0.718 45.817 45.100 -0.002 0.000 0.632 3059 G HN 0.446 nan 8.290 nan 0.000 0.537 3060 K N 1.429 121.826 120.400 -0.005 0.000 2.159 3060 K HA 0.459 4.779 4.320 0.000 0.000 0.266 3060 K C -2.626 173.971 176.600 -0.005 0.000 0.975 3060 K CA -1.977 54.306 56.287 -0.007 0.000 0.865 3060 K CB 2.373 34.866 32.500 -0.012 0.000 1.087 3060 K HN 0.120 nan 8.250 nan 0.000 0.446 3061 P HA 0.130 nan 4.420 nan 0.000 0.271 3061 P C -0.501 176.793 177.300 -0.009 0.000 1.216 3061 P CA -0.262 62.837 63.100 -0.002 0.000 0.771 3061 P CB 0.826 32.524 31.700 -0.003 0.000 0.864 3062 V N 4.624 124.538 119.914 0.000 0.000 2.925 3062 V HA 0.368 4.488 4.120 0.000 0.000 0.311 3062 V C 0.125 176.226 176.094 0.012 0.000 1.104 3062 V CA -0.824 61.471 62.300 -0.008 0.000 0.954 3062 V CB 2.531 34.349 31.823 -0.008 0.000 1.022 3062 V HN 0.405 nan 8.190 nan 0.000 0.427 3063 I N 3.607 124.176 120.570 -0.002 0.000 2.437 3063 I HA 0.534 4.704 4.170 0.000 0.000 0.298 3063 I C -0.328 175.818 176.117 0.048 0.000 0.984 3063 I CA -0.484 60.834 61.300 0.031 0.000 1.214 3063 I CB 1.942 39.947 38.000 0.009 0.000 1.365 3063 I HN 0.256 nan 8.210 nan 0.000 0.469 3064 V N 5.182 125.156 119.914 0.100 0.000 2.487 3064 V HA 0.445 4.565 4.120 0.000 0.000 0.298 3064 V C -0.505 175.675 176.094 0.143 0.000 1.028 3064 V CA -0.502 61.857 62.300 0.099 0.000 0.860 3064 V CB 2.115 33.983 31.823 0.074 0.000 0.991 3064 V HN 0.895 nan 8.190 nan 0.000 0.427 3065 C N 4.912 124.293 119.300 0.134 0.000 2.607 3065 C HA 0.660 5.120 4.460 0.000 0.000 0.350 3065 C C 0.425 175.518 174.990 0.172 0.000 1.101 3065 C CA -0.444 58.676 59.018 0.170 0.000 1.282 3065 C CB 0.955 28.797 27.740 0.171 0.000 1.825 3065 C HN 1.056 nan 8.230 nan 0.000 0.460 3066 S N 3.368 119.176 115.700 0.179 0.000 2.580 3066 S HA 0.394 4.864 4.470 0.000 0.000 0.274 3066 S C 0.916 175.653 174.600 0.230 0.000 1.329 3066 S CA 0.420 58.709 58.200 0.148 0.000 1.036 3066 S CB 1.345 64.596 63.200 0.085 0.000 0.919 3066 S HN 1.051 nan 8.310 nan 0.000 0.515 3067 T N -1.062 113.588 114.554 0.159 0.000 2.990 3067 T HA 0.527 4.877 4.350 0.000 0.000 0.250 3067 T C 1.228 175.968 174.700 0.067 0.000 1.041 3067 T CA 0.319 62.545 62.100 0.211 0.000 1.010 3067 T CB -0.870 68.078 68.868 0.132 0.000 1.003 3067 T HN 1.876 nan 8.240 nan 0.000 0.499 3068 G N 1.607 110.380 108.800 -0.044 0.000 2.698 3068 G HA2 -0.134 3.826 3.960 0.000 0.000 0.233 3068 G HA3 -0.134 3.826 3.960 0.000 0.000 0.233 3068 G C -0.631 174.242 174.900 -0.045 0.000 1.352 3068 G CA -0.404 44.632 45.100 -0.107 0.000 0.879 3068 G HN 0.635 nan 8.290 nan 0.000 0.567 3069 I N 2.186 122.723 120.570 -0.054 0.000 2.331 3069 I HA 0.583 4.753 4.170 0.000 0.000 0.292 3069 I C 0.983 177.093 176.117 -0.012 0.000 0.998 3069 I CA 1.045 62.328 61.300 -0.028 0.000 1.267 3069 I CB 0.955 38.930 38.000 -0.042 0.000 1.386 3069 I HN 2.040 nan 8.210 nan 0.000 0.476 3070 G N 3.751 112.554 108.800 0.004 0.000 2.619 3070 G HA2 -0.044 3.916 3.960 0.000 0.000 0.686 3070 G HA3 -0.044 3.916 3.960 0.000 0.000 0.686 3070 G C 0.500 175.407 174.900 0.012 0.000 1.256 3070 G CA -0.469 44.636 45.100 0.009 0.000 0.826 3070 G HN 0.919 nan 8.290 nan 0.000 0.619 3071 G N 0.331 109.135 108.800 0.007 0.000 2.459 3071 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 3071 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 3071 G C 0.151 175.058 174.900 0.012 0.000 1.183 3071 G CA 2.212 47.314 45.100 0.005 0.000 0.776 3071 G HN 0.699 nan 8.290 nan 0.000 0.552 3072 P HA -0.153 nan 4.420 nan 0.000 0.213 3072 P C 2.512 179.842 177.300 0.049 0.000 1.170 3072 P CA 2.617 65.723 63.100 0.010 0.000 0.902 3072 P CB -0.255 31.446 31.700 0.001 0.000 0.789 3073 S N -2.016 113.729 115.700 0.076 0.000 2.383 3073 S HA -0.130 4.340 4.470 0.000 0.000 0.227 3073 S C 1.951 176.688 174.600 0.228 0.000 1.026 3073 S CA 1.826 60.146 58.200 0.200 0.000 0.981 3073 S CB -2.019 61.266 63.200 0.141 0.000 0.818 3073 S HN 0.099 nan 8.310 nan 0.000 0.472 3074 T N 3.159 117.784 114.554 0.119 0.000 2.653 3074 T HA -0.180 4.170 4.350 0.000 0.000 0.268 3074 T C 2.332 177.028 174.700 -0.006 0.000 1.035 3074 T CA 2.099 64.236 62.100 0.061 0.000 1.154 3074 T CB -0.887 67.986 68.868 0.007 0.000 0.862 3074 T HN 0.791 nan 8.240 nan 0.000 0.441 3075 S N 1.287 116.991 115.700 0.007 0.000 2.382 3075 S HA -0.065 4.405 4.470 0.000 0.000 0.228 3075 S C 2.093 176.696 174.600 0.005 0.000 1.027 3075 S CA 0.955 59.164 58.200 0.016 0.000 0.991 3075 S CB -0.784 62.515 63.200 0.165 0.000 0.823 3075 S HN 0.542 nan 8.310 nan 0.000 0.469 3076 I N 2.280 122.838 120.570 -0.020 0.000 2.142 3076 I HA -0.118 4.052 4.170 0.000 0.000 0.240 3076 I C 3.153 179.149 176.117 -0.203 0.000 1.078 3076 I CA 1.202 62.429 61.300 -0.122 0.000 1.343 3076 I CB -0.768 37.069 38.000 -0.272 0.000 1.046 3076 I HN 0.449 nan 8.210 nan 0.000 0.405 3077 A N 0.511 123.193 122.820 -0.231 0.000 1.877 3077 A HA -0.148 4.172 4.320 0.000 0.000 0.216 3077 A C 2.440 179.983 177.584 -0.068 0.000 1.186 3077 A CA 1.815 53.730 52.037 -0.202 0.000 0.620 3077 A CB -1.011 17.982 19.000 -0.011 0.000 0.822 3077 A HN 0.235 nan 8.150 nan 0.000 0.443 3078 V N 0.265 120.097 119.914 -0.137 0.000 2.295 3078 V HA -0.266 3.854 4.120 0.000 0.000 0.246 3078 V C 2.637 178.635 176.094 -0.159 0.000 1.049 3078 V CA 2.511 64.614 62.300 -0.328 0.000 1.024 3078 V CB -0.807 30.635 31.823 -0.634 0.000 0.648 3078 V HN 0.771 nan 8.190 nan 0.000 0.447 3079 E N 0.959 121.100 120.200 -0.098 0.000 2.038 3079 E HA -0.254 4.096 4.350 0.000 0.000 0.195 3079 E C 2.081 178.705 176.600 0.040 0.000 1.000 3079 E CA 2.139 58.536 56.400 -0.005 0.000 0.803 3079 E CB -0.326 29.405 29.700 0.051 0.000 0.750 3079 E HN 0.695 nan 8.360 nan 0.000 0.448 3080 E N -0.092 120.122 120.200 0.024 0.000 2.107 3080 E HA -0.087 4.263 4.350 0.000 0.000 0.191 3080 E C 2.331 178.971 176.600 0.067 0.000 0.982 3080 E CA 0.863 57.286 56.400 0.037 0.000 0.809 3080 E CB -0.143 29.558 29.700 0.002 0.000 0.756 3080 E HN 0.295 nan 8.360 nan 0.000 0.459 3081 L N 0.775 122.063 121.223 0.109 0.000 2.083 3081 L HA -0.198 4.142 4.340 0.000 0.000 0.209 3081 L C 2.575 179.565 176.870 0.200 0.000 1.083 3081 L CA 1.008 55.954 54.840 0.176 0.000 0.752 3081 L CB -0.433 41.824 42.059 0.331 0.000 0.899 3081 L HN 0.156 nan 8.230 nan 0.000 0.433 3082 A N -0.615 122.359 122.820 0.257 0.000 1.898 3082 A HA -0.234 4.086 4.320 0.000 0.000 0.216 3082 A C 2.196 179.848 177.584 0.113 0.000 1.181 3082 A CA 1.370 53.540 52.037 0.222 0.000 0.620 3082 A CB -0.421 18.691 19.000 0.186 0.000 0.819 3082 A HN 0.464 nan 8.150 nan 0.000 0.442 3083 Q N -0.563 119.289 119.800 0.087 0.000 2.170 3083 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 3083 Q C 1.528 177.557 176.000 0.048 0.000 0.976 3083 Q CA 1.088 56.926 55.803 0.060 0.000 0.858 3083 Q CB -0.255 28.514 28.738 0.052 0.000 0.907 3083 Q HN 0.666 nan 8.270 nan 0.000 0.433 3084 L N -1.133 120.120 121.223 0.050 0.000 2.591 3084 L HA 0.139 4.479 4.340 0.000 0.000 0.228 3084 L C 1.106 177.989 176.870 0.021 0.000 1.133 3084 L CA 0.479 55.339 54.840 0.032 0.000 0.880 3084 L CB 0.176 42.254 42.059 0.031 0.000 1.033 3084 L HN 0.415 nan 8.230 nan 0.000 0.450 3085 G N -0.318 108.498 108.800 0.027 0.000 2.192 3085 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 3085 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 3085 G C 0.251 175.139 174.900 -0.021 0.000 0.999 3085 G CA -0.674 44.431 45.100 0.008 0.000 0.659 3085 G HN 0.068 nan 8.290 nan 0.000 0.503 3086 I N 1.003 121.548 120.570 -0.042 0.000 2.648 3086 I HA 0.309 4.479 4.170 0.000 0.000 0.284 3086 I C 1.329 177.358 176.117 -0.146 0.000 1.153 3086 I CA 0.400 61.582 61.300 -0.197 0.000 1.426 3086 I CB 0.937 38.699 38.000 -0.396 0.000 1.381 3086 I HN 0.110 nan 8.210 nan 0.000 0.571 3087 R N 2.739 123.116 120.500 -0.204 0.000 2.556 3087 R HA 0.189 4.529 4.340 0.000 0.000 0.276 3087 R C -0.278 175.990 176.300 -0.054 0.000 0.931 3087 R CA 0.176 56.254 56.100 -0.038 0.000 1.061 3087 R CB 0.633 30.927 30.300 -0.011 0.000 1.432 3087 R HN 0.545 nan 8.270 nan 0.000 0.547 3088 T N 1.215 115.608 114.554 -0.269 0.000 2.841 3088 T HA 0.585 4.935 4.350 0.000 0.000 0.285 3088 T C -0.955 173.511 174.700 -0.390 0.000 0.991 3088 T CA -0.277 61.724 62.100 -0.166 0.000 0.966 3088 T CB 1.293 70.099 68.868 -0.104 0.000 0.962 3088 T HN -0.146 nan 8.240 nan 0.000 0.438 3089 F N 2.747 122.694 119.950 -0.004 0.000 2.477 3089 F HA 0.540 5.067 4.527 0.000 0.000 0.335 3089 F C -0.199 175.598 175.800 -0.004 0.000 1.130 3089 F CA -1.065 56.933 58.000 -0.004 0.000 0.948 3089 F CB 1.242 40.235 39.000 -0.011 0.000 1.154 3089 F HN 0.208 nan 8.300 nan 0.000 0.439 3090 L N 4.130 125.427 121.223 0.124 0.000 2.276 3090 L HA 0.525 4.865 4.340 0.000 0.000 0.286 3090 L C -0.046 176.875 176.870 0.085 0.000 1.024 3090 L CA -0.882 54.007 54.840 0.081 0.000 0.826 3090 L CB 1.335 43.413 42.059 0.030 0.000 1.211 3090 L HN 0.483 nan 8.230 nan 0.000 0.422 3091 R N 3.437 123.984 120.500 0.078 0.000 2.347 3091 R HA 0.438 4.778 4.340 0.000 0.000 0.304 3091 R C -0.942 175.382 176.300 0.040 0.000 1.072 3091 R CA -0.121 56.015 56.100 0.061 0.000 0.980 3091 R CB 0.630 30.959 30.300 0.047 0.000 0.986 3091 R HN 0.531 nan 8.270 nan 0.000 0.448 3092 I N 3.751 124.343 120.570 0.036 0.000 2.433 3092 I HA 0.769 4.939 4.170 0.000 0.000 0.292 3092 I C -0.424 175.706 176.117 0.023 0.000 1.001 3092 I CA 0.014 61.328 61.300 0.025 0.000 1.119 3092 I CB 1.895 39.905 38.000 0.016 0.000 1.289 3092 I HN 0.729 nan 8.210 nan 0.000 0.438 3093 G N 3.926 112.739 108.800 0.022 0.000 2.788 3093 G HA2 0.672 4.632 3.960 0.000 0.000 0.293 3093 G HA3 0.672 4.632 3.960 0.000 0.000 0.293 3093 G C -1.251 173.662 174.900 0.022 0.000 1.392 3093 G CA -0.271 44.841 45.100 0.021 0.000 0.810 3093 G HN 0.671 nan 8.290 nan 0.000 0.508 3094 T N -2.661 111.906 114.554 0.022 0.000 2.912 3094 T HA 0.785 5.135 4.350 0.000 0.000 0.288 3094 T C -0.285 174.432 174.700 0.030 0.000 1.030 3094 T CA -0.538 61.576 62.100 0.023 0.000 1.020 3094 T CB 2.107 70.986 68.868 0.020 0.000 1.056 3094 T HN 1.020 nan 8.240 nan 0.000 0.480 3095 T N -0.495 114.076 114.554 0.027 0.000 2.739 3095 T HA 0.680 5.030 4.350 0.000 0.000 0.303 3095 T C -0.950 173.762 174.700 0.020 0.000 1.389 3095 T CA -0.390 61.728 62.100 0.030 0.000 1.001 3095 T CB 1.354 70.235 68.868 0.022 0.000 1.436 3095 T HN 1.194 nan 8.240 nan 0.000 0.500 3096 G N 1.146 109.959 108.800 0.020 0.000 2.502 3096 G HA2 0.671 4.631 3.960 0.000 0.000 0.311 3096 G HA3 0.671 4.631 3.960 0.000 0.000 0.311 3096 G C -0.078 174.818 174.900 -0.008 0.000 1.270 3096 G CA -0.129 44.975 45.100 0.007 0.000 0.948 3096 G HN 0.965 nan 8.290 nan 0.000 0.487 3097 A N 2.202 124.997 122.820 -0.041 0.000 2.407 3097 A HA 0.528 4.848 4.320 0.000 0.000 0.248 3097 A C 1.127 178.667 177.584 -0.073 0.000 1.082 3097 A CA -0.343 51.643 52.037 -0.086 0.000 0.785 3097 A CB 0.207 19.124 19.000 -0.139 0.000 1.020 3097 A HN 1.311 nan 8.150 nan 0.000 0.489 3098 I N -2.163 118.347 120.570 -0.100 0.000 4.081 3098 I HA 0.251 4.421 4.170 0.000 0.000 0.333 3098 I C -0.228 175.841 176.117 -0.079 0.000 1.413 3098 I CA -0.300 60.960 61.300 -0.067 0.000 1.110 3098 I CB 0.169 38.124 38.000 -0.075 0.000 1.082 3098 I HN 0.334 nan 8.210 nan 0.000 0.402 3099 Q N 2.660 122.369 119.800 -0.151 0.000 2.282 3099 Q HA 0.396 4.736 4.340 0.000 0.000 0.260 3099 Q C -1.849 174.032 176.000 -0.198 0.000 0.964 3099 Q CA -2.040 53.660 55.803 -0.172 0.000 0.880 3099 Q CB 2.091 30.639 28.738 -0.318 0.000 1.286 3099 Q HN 0.034 nan 8.270 nan 0.000 0.445 3100 P HA -0.161 nan 4.420 nan 0.000 0.221 3100 P C 0.854 178.128 177.300 -0.044 0.000 1.150 3100 P CA 1.446 64.523 63.100 -0.037 0.000 0.800 3100 P CB 0.102 31.817 31.700 0.026 0.000 0.787 3101 H N -0.829 118.205 119.070 -0.059 0.000 2.529 3101 H HA 0.155 4.711 4.556 0.000 0.000 0.277 3101 H C 0.720 175.996 175.328 -0.086 0.000 0.999 3101 H CA -0.112 55.907 56.048 -0.048 0.000 1.256 3101 H CB -0.792 28.954 29.762 -0.027 0.000 1.402 3101 H HN 0.131 nan 8.280 nan 0.000 0.566 3102 I N 2.982 123.184 120.570 -0.614 0.000 2.352 3102 I HA 0.056 4.226 4.170 0.000 0.000 0.290 3102 I C -0.284 175.727 176.117 -0.177 0.000 1.036 3102 I CA -0.121 60.889 61.300 -0.483 0.000 1.336 3102 I CB 0.617 38.234 38.000 -0.639 0.000 1.407 3102 I HN 0.154 nan 8.210 nan 0.000 0.497 3103 N N 4.339 123.011 118.700 -0.046 0.000 2.472 3103 N HA 0.370 5.110 4.740 0.000 0.000 0.289 3103 N C -0.768 174.731 175.510 -0.019 0.000 1.156 3103 N CA -0.823 52.215 53.050 -0.020 0.000 0.940 3103 N CB 1.751 40.244 38.487 0.009 0.000 1.200 3103 N HN 0.221 nan 8.380 nan 0.000 0.511 3104 V N 1.367 121.267 119.914 -0.023 0.000 2.557 3104 V HA 0.179 4.299 4.120 0.000 0.000 0.301 3104 V C 1.376 177.450 176.094 -0.033 0.000 1.026 3104 V CA 1.652 63.938 62.300 -0.024 0.000 1.137 3104 V CB 0.035 31.847 31.823 -0.019 0.000 0.917 3104 V HN 1.082 nan 8.190 nan 0.000 0.484 3105 G N 3.923 112.697 108.800 -0.044 0.000 2.232 3105 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 3105 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 3105 G C -0.035 174.806 174.900 -0.097 0.000 0.996 3105 G CA 0.016 45.061 45.100 -0.092 0.000 0.626 3105 G HN 0.669 nan 8.290 nan 0.000 0.509 3106 D N -0.112 120.275 120.400 -0.022 0.000 2.371 3106 D HA 0.540 5.180 4.640 0.000 0.000 0.242 3106 D C 0.362 176.689 176.300 0.045 0.000 1.218 3106 D CA 0.101 54.122 54.000 0.035 0.000 0.945 3106 D CB 1.624 42.519 40.800 0.159 0.000 1.137 3106 D HN 0.234 nan 8.370 nan 0.000 0.464 3107 V N 1.338 121.296 119.914 0.074 0.000 2.540 3107 V HA 0.374 4.494 4.120 0.000 0.000 0.302 3107 V C -0.400 175.746 176.094 0.088 0.000 1.035 3107 V CA -0.725 61.619 62.300 0.073 0.000 0.873 3107 V CB 1.516 33.389 31.823 0.084 0.000 0.992 3107 V HN 0.277 nan 8.190 nan 0.000 0.428 3108 L N 5.294 126.560 121.223 0.072 0.000 2.333 3108 L HA 0.675 5.015 4.340 0.000 0.000 0.280 3108 L C -0.749 176.147 176.870 0.044 0.000 1.004 3108 L CA -0.852 54.031 54.840 0.072 0.000 0.820 3108 L CB 1.980 44.069 42.059 0.050 0.000 1.247 3108 L HN 0.307 nan 8.230 nan 0.000 0.416 3109 V N 1.769 121.708 119.914 0.041 0.000 2.370 3109 V HA 0.330 4.450 4.120 0.000 0.000 0.283 3109 V C 0.230 176.338 176.094 0.023 0.000 1.023 3109 V CA -0.364 61.950 62.300 0.023 0.000 0.857 3109 V CB 1.782 33.611 31.823 0.010 0.000 0.985 3109 V HN 0.735 nan 8.190 nan 0.000 0.443 3110 T N 3.465 118.029 114.554 0.016 0.000 2.744 3110 T HA 0.229 4.579 4.350 0.000 0.000 0.291 3110 T C 1.282 175.991 174.700 0.016 0.000 0.957 3110 T CA 0.099 62.206 62.100 0.012 0.000 1.002 3110 T CB 1.268 70.139 68.868 0.004 0.000 0.919 3110 T HN 0.957 nan 8.240 nan 0.000 0.468 3111 T N 0.821 115.386 114.554 0.019 0.000 2.978 3111 T HA 0.491 4.841 4.350 0.000 0.000 0.262 3111 T C 0.739 175.455 174.700 0.027 0.000 1.063 3111 T CA 0.248 62.366 62.100 0.030 0.000 1.140 3111 T CB 0.180 69.071 68.868 0.039 0.000 0.886 3111 T HN 0.746 nan 8.240 nan 0.000 0.470 3112 A N -0.015 122.812 122.820 0.011 0.000 2.566 3112 A HA 0.675 4.995 4.320 0.000 0.000 0.290 3112 A C -1.126 176.446 177.584 -0.019 0.000 1.071 3112 A CA -0.863 51.177 52.037 0.005 0.000 0.658 3112 A CB 1.105 20.107 19.000 0.004 0.000 1.285 3112 A HN 0.184 nan 8.150 nan 0.000 0.427 3113 S N -0.345 115.341 115.700 -0.023 0.000 2.536 3113 S HA 0.604 5.074 4.470 0.000 0.000 0.298 3113 S C -0.366 174.183 174.600 -0.085 0.000 1.083 3113 S CA -0.562 57.603 58.200 -0.058 0.000 0.995 3113 S CB 1.684 64.861 63.200 -0.039 0.000 1.058 3113 S HN 0.942 nan 8.310 nan 0.000 0.488 3114 V N 3.125 122.931 119.914 -0.180 0.000 2.521 3114 V HA 0.189 4.309 4.120 0.000 0.000 0.286 3114 V C 0.569 176.575 176.094 -0.147 0.000 1.034 3114 V CA -0.019 62.129 62.300 -0.253 0.000 1.045 3114 V CB -0.115 31.335 31.823 -0.621 0.000 0.974 3114 V HN 0.701 nan 8.190 nan 0.000 0.480 3115 R N 5.271 125.740 120.500 -0.052 0.000 2.891 3115 R HA 0.343 4.683 4.340 0.000 0.000 0.248 3115 R C -0.019 176.326 176.300 0.075 0.000 1.439 3115 R CA -0.170 55.945 56.100 0.026 0.000 1.288 3115 R CB 0.109 30.449 30.300 0.066 0.000 1.212 3115 R HN 0.671 nan 8.270 nan 0.000 0.605 3116 L N 2.353 123.628 121.223 0.087 0.000 2.851 3116 L HA 0.139 4.479 4.340 0.000 0.000 0.237 3116 L C 0.242 177.221 176.870 0.181 0.000 1.257 3116 L CA -0.174 54.793 54.840 0.212 0.000 1.061 3116 L CB -0.691 41.538 42.059 0.284 0.000 1.372 3116 L HN 0.523 nan 8.230 nan 0.000 0.493 3117 D N -1.454 119.019 120.400 0.123 0.000 2.497 3117 D HA 0.290 4.930 4.640 0.000 0.000 0.243 3117 D C 0.705 177.055 176.300 0.083 0.000 1.039 3117 D CA -0.379 53.672 54.000 0.085 0.000 1.052 3117 D CB 2.007 42.837 40.800 0.051 0.000 1.344 3117 D HN -0.069 nan 8.370 nan 0.000 0.553 3118 G N -0.970 107.855 108.800 0.042 0.000 2.673 3118 G HA2 0.210 4.170 3.960 0.000 0.000 0.208 3118 G HA3 0.210 4.170 3.960 0.000 0.000 0.208 3118 G C 1.276 176.134 174.900 -0.070 0.000 1.128 3118 G CA 0.614 45.728 45.100 0.024 0.000 0.805 3118 G HN 0.607 nan 8.290 nan 0.000 0.526 3119 A N 1.641 124.390 122.820 -0.119 0.000 1.968 3119 A HA 0.040 4.360 4.320 0.000 0.000 0.217 3119 A C 2.654 180.282 177.584 0.074 0.000 1.169 3119 A CA 2.215 54.126 52.037 -0.210 0.000 0.638 3119 A CB -0.589 18.368 19.000 -0.072 0.000 0.812 3119 A HN 0.652 nan 8.150 nan 0.000 0.446 3120 S N 0.218 115.998 115.700 0.133 0.000 2.399 3120 S HA -0.088 4.382 4.470 0.000 0.000 0.231 3120 S C 1.716 176.445 174.600 0.215 0.000 1.022 3120 S CA 1.359 59.687 58.200 0.213 0.000 0.983 3120 S CB -0.723 62.551 63.200 0.123 0.000 0.803 3120 S HN 0.438 nan 8.310 nan 0.000 0.480 3121 L N 0.803 122.134 121.223 0.180 0.000 2.362 3121 L HA -0.023 4.317 4.340 0.000 0.000 0.219 3121 L C 2.338 179.307 176.870 0.164 0.000 1.134 3121 L CA 1.156 56.099 54.840 0.172 0.000 0.807 3121 L CB -0.709 41.458 42.059 0.179 0.000 0.927 3121 L HN 0.501 nan 8.230 nan 0.000 0.447 3122 H N -1.975 117.025 119.070 -0.117 0.000 2.547 3122 H HA 0.015 4.571 4.556 0.000 0.000 0.266 3122 H C 1.275 176.228 175.328 -0.626 0.000 0.988 3122 H CA 0.416 56.242 56.048 -0.370 0.000 1.147 3122 H CB 0.422 29.900 29.762 -0.474 0.000 1.365 3122 H HN 0.325 nan 8.280 nan 0.000 0.589 3123 F N -0.153 119.814 119.950 0.028 0.000 2.577 3123 F HA 0.419 4.946 4.527 0.000 0.000 0.276 3123 F C 0.892 176.592 175.800 -0.167 0.000 1.032 3123 F CA 0.062 58.016 58.000 -0.077 0.000 1.297 3123 F CB 0.866 39.802 39.000 -0.107 0.000 1.061 3123 F HN -0.052 nan 8.300 nan 0.000 0.680 3124 A N 0.357 123.177 122.820 0.000 0.000 2.574 3124 A HA 0.648 4.968 4.320 0.000 0.000 0.297 3124 A C -2.771 174.817 177.584 0.007 0.000 1.062 3124 A CA -1.463 50.495 52.037 -0.133 0.000 0.686 3124 A CB 0.728 19.412 19.000 -0.526 0.000 1.285 3124 A HN -0.165 nan 8.150 nan 0.000 0.403 3125 P HA 0.125 nan 4.420 nan 0.000 0.272 3125 P C 0.832 178.211 177.300 0.131 0.000 1.240 3125 P CA -0.332 62.816 63.100 0.081 0.000 0.791 3125 P CB 0.676 32.421 31.700 0.075 0.000 0.978 3126 L N 1.483 122.773 121.223 0.111 0.000 2.127 3126 L HA -0.189 4.151 4.340 0.000 0.000 0.211 3126 L C 2.209 179.162 176.870 0.138 0.000 1.089 3126 L CA 1.870 56.782 54.840 0.120 0.000 0.757 3126 L CB -1.390 40.726 42.059 0.095 0.000 0.899 3126 L HN 0.455 nan 8.230 nan 0.000 0.434 3127 E N -1.014 119.266 120.200 0.132 0.000 2.338 3127 E HA -0.252 4.098 4.350 0.000 0.000 0.197 3127 E C 0.783 177.468 176.600 0.142 0.000 1.007 3127 E CA 0.143 56.612 56.400 0.114 0.000 0.849 3127 E CB -0.787 28.966 29.700 0.089 0.000 0.774 3127 E HN 0.464 nan 8.360 nan 0.000 0.506 3128 F N 4.192 124.166 119.950 0.039 0.000 2.456 3128 F HA 0.227 4.754 4.527 0.000 0.000 0.358 3128 F C -1.987 173.833 175.800 0.033 0.000 1.095 3128 F CA -2.661 55.361 58.000 0.037 0.000 1.216 3128 F CB 0.778 39.805 39.000 0.046 0.000 1.125 3128 F HN -0.177 nan 8.300 nan 0.000 0.549 3129 P HA 0.087 nan 4.420 nan 0.000 0.276 3129 P C -1.137 176.242 177.300 0.132 0.000 1.235 3129 P CA -0.300 62.772 63.100 -0.048 0.000 0.772 3129 P CB 1.186 32.772 31.700 -0.190 0.000 0.871 3130 A N 4.120 127.021 122.820 0.135 0.000 3.037 3130 A HA 0.283 4.603 4.320 0.000 0.000 0.272 3130 A C 0.228 177.859 177.584 0.077 0.000 1.723 3130 A CA -0.310 51.807 52.037 0.134 0.000 1.413 3130 A CB -0.881 18.168 19.000 0.081 0.000 1.112 3130 A HN 0.478 nan 8.150 nan 0.000 0.606 3131 V N 1.816 121.783 119.914 0.087 0.000 2.547 3131 V HA 0.761 4.881 4.120 0.000 0.000 0.299 3131 V C 0.542 176.676 176.094 0.066 0.000 1.040 3131 V CA -0.225 62.105 62.300 0.049 0.000 0.913 3131 V CB 1.544 33.374 31.823 0.010 0.000 0.992 3131 V HN 0.940 nan 8.190 nan 0.000 0.449 3132 A N 4.598 127.452 122.820 0.057 0.000 2.287 3132 A HA 0.380 4.700 4.320 0.000 0.000 0.273 3132 A C 0.176 177.811 177.584 0.084 0.000 1.091 3132 A CA -0.345 51.729 52.037 0.062 0.000 0.817 3132 A CB 0.285 19.313 19.000 0.046 0.000 1.069 3132 A HN 0.974 nan 8.150 nan 0.000 0.492 3133 D N 0.340 120.791 120.400 0.085 0.000 2.389 3133 D HA 0.020 4.660 4.640 0.000 0.000 0.247 3133 D C 0.571 176.947 176.300 0.127 0.000 1.128 3133 D CA -0.196 53.870 54.000 0.109 0.000 0.884 3133 D CB 0.518 41.374 40.800 0.094 0.000 1.194 3133 D HN 0.449 nan 8.370 nan 0.000 0.441 3134 F N 3.447 123.408 119.950 0.019 0.000 2.171 3134 F HA -0.109 4.418 4.527 0.000 0.000 0.300 3134 F C 2.013 177.820 175.800 0.013 0.000 1.090 3134 F CA 1.244 59.251 58.000 0.013 0.000 1.293 3134 F CB 0.281 39.286 39.000 0.009 0.000 1.013 3134 F HN 0.507 nan 8.300 nan 0.000 0.486 3135 E N -0.639 119.557 120.200 -0.007 0.000 2.107 3135 E HA -0.192 4.158 4.350 0.000 0.000 0.191 3135 E C 2.320 178.840 176.600 -0.133 0.000 0.982 3135 E CA 1.276 57.612 56.400 -0.106 0.000 0.809 3135 E CB -0.354 29.358 29.700 0.019 0.000 0.756 3135 E HN 0.446 nan 8.360 nan 0.000 0.459 3136 C N 0.356 119.616 119.300 -0.067 0.000 2.453 3136 C HA -0.098 4.362 4.460 0.000 0.000 0.277 3136 C C 2.862 177.799 174.990 -0.088 0.000 1.262 3136 C CA 1.126 60.114 59.018 -0.051 0.000 1.718 3136 C CB -0.883 26.857 27.740 0.000 0.000 2.031 3136 C HN 0.501 nan 8.230 nan 0.000 0.480 3137 T N 0.528 115.016 114.554 -0.109 0.000 2.684 3137 T HA -0.176 4.174 4.350 0.000 0.000 0.267 3137 T C 1.791 176.376 174.700 -0.192 0.000 1.036 3137 T CA 2.194 64.222 62.100 -0.120 0.000 1.148 3137 T CB -0.597 68.217 68.868 -0.091 0.000 0.863 3137 T HN 0.582 nan 8.240 nan 0.000 0.436 3138 T N 2.010 116.351 114.554 -0.355 0.000 2.684 3138 T HA -0.098 4.252 4.350 0.000 0.000 0.267 3138 T C 2.391 176.978 174.700 -0.189 0.000 1.036 3138 T CA 1.337 63.226 62.100 -0.352 0.000 1.148 3138 T CB -0.631 67.900 68.868 -0.561 0.000 0.863 3138 T HN 0.454 nan 8.240 nan 0.000 0.436 3139 A N 0.884 123.611 122.820 -0.154 0.000 1.908 3139 A HA -0.016 4.304 4.320 0.000 0.000 0.218 3139 A C 2.322 179.861 177.584 -0.074 0.000 1.181 3139 A CA 1.299 53.279 52.037 -0.095 0.000 0.627 3139 A CB -0.832 18.124 19.000 -0.073 0.000 0.818 3139 A HN 0.475 nan 8.150 nan 0.000 0.445 3140 L N -0.793 120.387 121.223 -0.072 0.000 2.027 3140 L HA -0.145 4.195 4.340 0.000 0.000 0.206 3140 L C 2.554 179.396 176.870 -0.046 0.000 1.074 3140 L CA 1.104 55.915 54.840 -0.048 0.000 0.745 3140 L CB -0.519 41.519 42.059 -0.036 0.000 0.898 3140 L HN 0.239 nan 8.230 nan 0.000 0.433 3141 V N -0.225 119.654 119.914 -0.059 0.000 2.392 3141 V HA -0.301 3.819 4.120 0.000 0.000 0.249 3141 V C 2.345 178.411 176.094 -0.048 0.000 1.059 3141 V CA 1.867 64.137 62.300 -0.049 0.000 1.051 3141 V CB -0.442 31.347 31.823 -0.057 0.000 0.658 3141 V HN 0.452 nan 8.190 nan 0.000 0.455 3142 E N -0.281 119.884 120.200 -0.058 0.000 2.107 3142 E HA -0.092 4.258 4.350 0.000 0.000 0.191 3142 E C 2.341 178.916 176.600 -0.043 0.000 0.982 3142 E CA 1.022 57.392 56.400 -0.049 0.000 0.809 3142 E CB -0.278 29.389 29.700 -0.055 0.000 0.756 3142 E HN 0.598 nan 8.360 nan 0.000 0.459 3143 A N 1.599 124.392 122.820 -0.045 0.000 1.865 3143 A HA -0.198 4.122 4.320 0.000 0.000 0.217 3143 A C 2.414 179.971 177.584 -0.044 0.000 1.191 3143 A CA 1.883 53.894 52.037 -0.044 0.000 0.623 3143 A CB -0.848 18.126 19.000 -0.044 0.000 0.826 3143 A HN 0.313 nan 8.150 nan 0.000 0.444 3144 A N -0.606 122.193 122.820 -0.035 0.000 1.892 3144 A HA -0.226 4.094 4.320 0.000 0.000 0.218 3144 A C 2.179 179.750 177.584 -0.021 0.000 1.188 3144 A CA 2.040 54.064 52.037 -0.023 0.000 0.631 3144 A CB -0.507 18.487 19.000 -0.010 0.000 0.822 3144 A HN 0.461 nan 8.150 nan 0.000 0.447 3145 K N -0.099 120.286 120.400 -0.025 0.000 2.147 3145 K HA -0.134 4.186 4.320 0.000 0.000 0.205 3145 K C 2.366 178.953 176.600 -0.023 0.000 1.049 3145 K CA 1.594 57.868 56.287 -0.022 0.000 0.936 3145 K CB -0.141 32.344 32.500 -0.024 0.000 0.722 3145 K HN 0.643 nan 8.250 nan 0.000 0.446 3146 S N 0.664 116.346 115.700 -0.031 0.000 2.446 3146 S HA -0.085 4.385 4.470 0.000 0.000 0.225 3146 S C 1.919 176.495 174.600 -0.040 0.000 1.016 3146 S CA 0.698 58.878 58.200 -0.033 0.000 0.943 3146 S CB -0.265 62.915 63.200 -0.035 0.000 0.786 3146 S HN 0.391 nan 8.310 nan 0.000 0.508 3147 I N -1.824 118.712 120.570 -0.057 0.000 3.427 3147 I HA 0.552 4.722 4.170 0.000 0.000 0.288 3147 I C 1.537 177.622 176.117 -0.054 0.000 1.249 3147 I CA 0.812 62.062 61.300 -0.084 0.000 1.421 3147 I CB 0.025 37.928 38.000 -0.162 0.000 1.086 3147 I HN 0.380 nan 8.210 nan 0.000 0.448 3148 G N 0.834 109.626 108.800 -0.013 0.000 2.192 3148 G HA2 -0.081 3.879 3.960 0.000 0.000 0.193 3148 G HA3 -0.081 3.879 3.960 0.000 0.000 0.193 3148 G C 0.479 175.432 174.900 0.089 0.000 0.999 3148 G CA -0.187 44.931 45.100 0.030 0.000 0.659 3148 G HN 0.879 nan 8.290 nan 0.000 0.503 3149 A N 0.684 123.593 122.820 0.150 0.000 2.483 3149 A HA 0.616 4.936 4.320 0.000 0.000 0.238 3149 A C 1.089 178.706 177.584 0.055 0.000 1.070 3149 A CA 1.295 53.468 52.037 0.226 0.000 0.770 3149 A CB 0.172 19.349 19.000 0.296 0.000 1.008 3149 A HN 1.847 nan 8.150 nan 0.000 0.497 3150 T N 0.719 115.275 114.554 0.003 0.000 2.737 3150 T HA 0.511 4.861 4.350 0.000 0.000 0.296 3150 T C 0.022 174.639 174.700 -0.138 0.000 0.922 3150 T CA -0.102 61.956 62.100 -0.070 0.000 1.079 3150 T CB -0.116 68.716 68.868 -0.060 0.000 0.892 3150 T HN 0.556 nan 8.240 nan 0.000 0.514 3151 T N 4.309 118.735 114.554 -0.213 0.000 2.856 3151 T HA 0.457 4.807 4.350 0.000 0.000 0.283 3151 T C -0.857 173.603 174.700 -0.400 0.000 1.008 3151 T CA -0.643 61.341 62.100 -0.193 0.000 0.997 3151 T CB 0.859 69.681 68.868 -0.076 0.000 0.992 3151 T HN 0.781 nan 8.240 nan 0.000 0.454 3152 H N -0.003 119.084 119.070 0.028 0.000 2.529 3152 H HA 0.624 5.180 4.556 0.000 0.000 0.348 3152 H C -0.775 174.569 175.328 0.027 0.000 1.079 3152 H CA -0.672 55.400 56.048 0.040 0.000 1.198 3152 H CB 1.334 31.122 29.762 0.043 0.000 1.521 3152 H HN 0.285 nan 8.280 nan 0.000 0.514 3153 V N 3.108 123.100 119.914 0.130 0.000 2.417 3153 V HA 0.817 4.937 4.120 0.000 0.000 0.291 3153 V C 0.542 176.683 176.094 0.079 0.000 1.024 3153 V CA 0.117 62.463 62.300 0.076 0.000 0.861 3153 V CB 1.131 32.980 31.823 0.044 0.000 0.985 3153 V HN 1.084 nan 8.190 nan 0.000 0.436 3154 G N 3.342 112.175 108.800 0.056 0.000 2.441 3154 G HA2 0.381 4.341 3.960 0.000 0.000 0.225 3154 G HA3 0.381 4.341 3.960 0.000 0.000 0.225 3154 G C -1.434 173.475 174.900 0.015 0.000 1.200 3154 G CA -0.370 44.755 45.100 0.041 0.000 0.947 3154 G HN 0.505 nan 8.290 nan 0.000 0.484 3155 V N 0.839 120.751 119.914 -0.002 0.000 2.567 3155 V HA 0.665 4.785 4.120 0.000 0.000 0.289 3155 V C 0.221 176.272 176.094 -0.072 0.000 1.049 3155 V CA -0.138 62.141 62.300 -0.035 0.000 0.969 3155 V CB 1.394 33.192 31.823 -0.041 0.000 0.995 3155 V HN 0.744 nan 8.190 nan 0.000 0.471 3156 T N 3.546 118.046 114.554 -0.091 0.000 2.829 3156 T HA 0.633 4.983 4.350 0.000 0.000 0.280 3156 T C -0.071 174.515 174.700 -0.190 0.000 0.999 3156 T CA -0.268 61.758 62.100 -0.122 0.000 0.983 3156 T CB 1.580 70.407 68.868 -0.067 0.000 0.968 3156 T HN 0.904 nan 8.240 nan 0.000 0.446 3157 A N 2.462 125.115 122.820 -0.279 0.000 2.302 3157 A HA 0.591 4.911 4.320 0.000 0.000 0.295 3157 A C 0.396 177.934 177.584 -0.077 0.000 1.235 3157 A CA -0.384 51.450 52.037 -0.338 0.000 0.876 3157 A CB 0.285 18.903 19.000 -0.637 0.000 1.133 3157 A HN 0.622 nan 8.150 nan 0.000 0.533 3158 S N 2.034 117.699 115.700 -0.059 0.000 2.448 3158 S HA 0.514 4.984 4.470 0.000 0.000 0.320 3158 S C -0.025 174.600 174.600 0.040 0.000 1.071 3158 S CA -0.307 57.898 58.200 0.008 0.000 1.113 3158 S CB 0.308 63.503 63.200 -0.008 0.000 0.972 3158 S HN 0.967 nan 8.310 nan 0.000 0.465 3159 S N 3.339 119.068 115.700 0.048 0.000 2.501 3159 S HA 0.372 4.842 4.470 0.000 0.000 0.301 3159 S C 0.416 175.011 174.600 -0.009 0.000 1.096 3159 S CA -0.641 57.568 58.200 0.015 0.000 1.063 3159 S CB 1.265 64.416 63.200 -0.082 0.000 1.042 3159 S HN 0.675 nan 8.310 nan 0.000 0.494 3160 D N 2.040 122.442 120.400 0.003 0.000 2.312 3160 D HA 0.082 4.722 4.640 0.000 0.000 0.211 3160 D C 0.877 177.171 176.300 -0.010 0.000 0.964 3160 D CA 0.996 55.001 54.000 0.008 0.000 0.877 3160 D CB 0.151 40.970 40.800 0.032 0.000 0.924 3160 D HN 0.733 nan 8.370 nan 0.000 0.515 3161 T N -3.429 111.087 114.554 -0.063 0.000 2.912 3161 T HA 0.291 4.641 4.350 0.000 0.000 0.288 3161 T C 0.584 175.242 174.700 -0.069 0.000 1.030 3161 T CA -0.917 61.161 62.100 -0.037 0.000 1.020 3161 T CB 1.406 70.240 68.868 -0.056 0.000 1.056 3161 T HN -0.067 nan 8.240 nan 0.000 0.480 3162 F N 0.275 120.116 119.950 -0.182 0.000 2.569 3162 F HA 0.202 4.729 4.527 0.000 0.000 0.295 3162 F C 0.813 176.289 175.800 -0.540 0.000 1.115 3162 F CA 0.510 58.295 58.000 -0.359 0.000 1.450 3162 F CB -0.041 38.725 39.000 -0.389 0.000 1.107 3162 F HN 0.661 nan 8.300 nan 0.000 0.563 3163 Y N 0.888 121.147 120.300 -0.068 0.000 2.414 3163 Y HA 0.173 4.723 4.550 0.000 0.000 0.248 3163 Y C -0.465 175.244 175.900 -0.319 0.000 1.054 3163 Y CA 0.381 58.378 58.100 -0.171 0.000 1.156 3163 Y CB -1.969 36.479 38.460 -0.020 0.000 1.051 3163 Y HN -0.228 nan 8.280 nan 0.000 0.485 3164 P HA -0.067 nan 4.420 nan 0.000 0.219 3164 P C 1.445 178.439 177.300 -0.509 0.000 1.150 3164 P CA 2.117 65.057 63.100 -0.266 0.000 0.814 3164 P CB -0.199 31.407 31.700 -0.156 0.000 0.787 3165 G N -0.098 108.301 108.800 -0.667 0.000 2.534 3165 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 3165 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 3165 G C 1.364 175.811 174.900 -0.755 0.000 1.128 3165 G CA 0.240 44.684 45.100 -1.092 0.000 0.784 3165 G HN 0.357 nan 8.290 nan 0.000 0.542 3166 Q N -0.611 118.728 119.800 -0.768 0.000 2.198 3166 Q HA 0.205 4.545 4.340 0.000 0.000 0.209 3166 Q C 0.001 175.619 176.000 -0.636 0.000 0.848 3166 Q CA -0.259 54.813 55.803 -1.219 0.000 0.974 3166 Q CB 0.509 28.482 28.738 -1.275 0.000 1.115 3166 Q HN 0.563 nan 8.270 nan 0.000 0.494 3167 E N 1.404 121.370 120.200 -0.389 0.000 2.320 3167 E HA -0.221 4.129 4.350 0.000 0.000 0.234 3167 E C -0.883 175.541 176.600 -0.293 0.000 1.183 3167 E CA 0.123 56.362 56.400 -0.267 0.000 0.713 3167 E CB -0.387 29.315 29.700 0.002 0.000 1.226 3167 E HN 0.321 nan 8.360 nan 0.000 0.382 3168 R N -0.022 120.285 120.500 -0.322 0.000 2.308 3168 R HA 0.208 4.548 4.340 0.000 0.000 0.305 3168 R C 0.227 176.417 176.300 -0.183 0.000 1.053 3168 R CA -0.101 55.910 56.100 -0.148 0.000 0.957 3168 R CB 0.477 30.739 30.300 -0.063 0.000 1.022 3168 R HN 0.184 nan 8.270 nan 0.000 0.461 3169 Y N 0.295 120.623 120.300 0.047 0.000 2.467 3169 Y HA 0.032 4.582 4.550 0.000 0.000 0.250 3169 Y C 0.381 176.308 175.900 0.045 0.000 1.155 3169 Y CA -0.353 57.772 58.100 0.041 0.000 1.249 3169 Y CB 0.551 39.025 38.460 0.023 0.000 1.146 3169 Y HN 0.530 nan 8.280 nan 0.000 0.524 3170 D N 1.080 121.595 120.400 0.191 0.000 2.741 3170 D HA 0.094 4.734 4.640 0.000 0.000 0.233 3170 D C 0.101 176.461 176.300 0.101 0.000 1.160 3170 D CA 0.160 54.247 54.000 0.144 0.000 1.003 3170 D CB -0.049 40.844 40.800 0.155 0.000 1.064 3170 D HN 0.205 nan 8.370 nan 0.000 0.503 3171 T N -3.431 111.150 114.554 0.046 0.000 2.804 3171 T HA 0.185 4.535 4.350 0.000 0.000 0.290 3171 T C 0.815 175.517 174.700 0.003 0.000 1.099 3171 T CA -0.943 61.136 62.100 -0.035 0.000 1.011 3171 T CB 1.112 69.931 68.868 -0.082 0.000 1.291 3171 T HN 0.112 nan 8.240 nan 0.000 0.523 3172 Y N 1.458 121.694 120.300 -0.106 0.000 2.151 3172 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 3172 Y C 2.664 178.544 175.900 -0.033 0.000 1.166 3172 Y CA 2.671 60.731 58.100 -0.066 0.000 1.163 3172 Y CB -0.216 38.197 38.460 -0.078 0.000 0.974 3172 Y HN 0.749 nan 8.280 nan 0.000 0.511 3173 S N -1.354 114.262 115.700 -0.140 0.000 2.441 3173 S HA 0.205 4.675 4.470 0.000 0.000 0.224 3173 S C 1.759 176.304 174.600 -0.093 0.000 1.043 3173 S CA 0.503 58.591 58.200 -0.186 0.000 0.948 3173 S CB -0.223 62.960 63.200 -0.029 0.000 0.810 3173 S HN 0.988 nan 8.310 nan 0.000 0.504 3174 G N 2.146 110.935 108.800 -0.017 0.000 2.147 3174 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 3174 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 3174 G C -0.048 174.948 174.900 0.160 0.000 1.005 3174 G CA 0.337 45.477 45.100 0.066 0.000 0.713 3174 G HN 1.006 nan 8.290 nan 0.000 0.515 3175 R N -1.504 119.058 120.500 0.103 0.000 2.837 3175 R HA 0.811 5.151 4.340 0.000 0.000 0.271 3175 R C -1.392 174.924 176.300 0.026 0.000 0.993 3175 R CA -0.911 55.274 56.100 0.141 0.000 0.931 3175 R CB 2.075 32.432 30.300 0.095 0.000 1.206 3175 R HN 0.319 nan 8.270 nan 0.000 0.474 3176 V N 2.398 122.342 119.914 0.050 0.000 2.531 3176 V HA 0.247 4.367 4.120 0.000 0.000 0.301 3176 V C 0.057 176.209 176.094 0.097 0.000 1.034 3176 V CA -1.053 61.224 62.300 -0.038 0.000 0.865 3176 V CB 1.699 33.351 31.823 -0.286 0.000 0.995 3176 V HN 0.686 nan 8.190 nan 0.000 0.424 3177 V N 5.959 125.950 119.914 0.128 0.000 2.843 3177 V HA -0.031 4.089 4.120 0.000 0.000 0.305 3177 V C 1.976 178.176 176.094 0.176 0.000 1.120 3177 V CA 0.927 63.328 62.300 0.168 0.000 1.254 3177 V CB 0.642 32.595 31.823 0.217 0.000 0.901 3177 V HN 0.983 nan 8.190 nan 0.000 0.503 3178 R N 3.559 124.136 120.500 0.129 0.000 2.159 3178 R HA -0.295 4.045 4.340 0.000 0.000 0.252 3178 R C 1.935 178.283 176.300 0.079 0.000 1.144 3178 R CA 2.843 59.001 56.100 0.097 0.000 0.961 3178 R CB -0.562 29.784 30.300 0.076 0.000 0.877 3178 R HN 1.007 nan 8.270 nan 0.000 0.444 3179 H N -1.060 117.996 119.070 -0.022 0.000 2.421 3179 H HA -0.115 4.441 4.556 0.000 0.000 0.298 3179 H C 1.202 176.349 175.328 -0.302 0.000 1.087 3179 H CA 2.154 58.093 56.048 -0.182 0.000 1.330 3179 H CB -0.163 29.438 29.762 -0.269 0.000 1.388 3179 H HN 0.269 nan 8.280 nan 0.000 0.526 3180 F N -0.141 119.783 119.950 -0.043 0.000 2.721 3180 F HA 0.227 4.754 4.527 0.000 0.000 0.301 3180 F C 0.945 176.712 175.800 -0.055 0.000 1.096 3180 F CA -0.268 57.682 58.000 -0.084 0.000 1.308 3180 F CB 0.311 39.309 39.000 -0.003 0.000 1.086 3180 F HN -0.154 nan 8.300 nan 0.000 0.587 3181 K N 0.663 121.135 120.400 0.121 0.000 2.419 3181 K HA 0.238 4.558 4.320 0.000 0.000 0.282 3181 K C 1.102 177.732 176.600 0.050 0.000 1.056 3181 K CA 0.963 57.329 56.287 0.131 0.000 1.035 3181 K CB -0.023 32.548 32.500 0.118 0.000 0.921 3181 K HN 0.366 nan 8.250 nan 0.000 0.472 3182 G N 2.223 111.070 108.800 0.079 0.000 2.159 3182 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 3182 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 3182 G C 0.770 175.605 174.900 -0.107 0.000 0.977 3182 G CA 0.737 45.835 45.100 -0.003 0.000 0.652 3182 G HN 0.709 nan 8.290 nan 0.000 0.531 3183 S N -0.784 114.851 115.700 -0.108 0.000 2.428 3183 S HA 0.116 4.586 4.470 0.000 0.000 0.230 3183 S C 2.200 176.559 174.600 -0.401 0.000 1.014 3183 S CA 1.462 59.456 58.200 -0.344 0.000 0.957 3183 S CB -0.197 62.924 63.200 -0.131 0.000 0.784 3183 S HN 0.584 nan 8.310 nan 0.000 0.499 3184 M N 1.436 121.032 119.600 -0.006 0.000 2.175 3184 M HA -0.044 4.436 4.480 0.000 0.000 0.264 3184 M C 2.349 178.652 176.300 0.005 0.000 1.063 3184 M CA 1.769 57.158 55.300 0.149 0.000 1.119 3184 M CB -0.203 32.567 32.600 0.285 0.000 1.377 3184 M HN 0.465 nan 8.290 nan 0.000 0.415 3185 E N 0.046 120.222 120.200 -0.040 0.000 2.077 3185 E HA -0.229 4.121 4.350 0.000 0.000 0.193 3185 E C 1.823 178.361 176.600 -0.104 0.000 0.989 3185 E CA 1.308 57.679 56.400 -0.048 0.000 0.800 3185 E CB 0.059 29.734 29.700 -0.042 0.000 0.746 3185 E HN 0.500 nan 8.360 nan 0.000 0.452 3186 E N -0.151 119.902 120.200 -0.244 0.000 2.031 3186 E HA -0.199 4.151 4.350 0.000 0.000 0.193 3186 E C 1.899 178.391 176.600 -0.180 0.000 0.994 3186 E CA 1.389 57.600 56.400 -0.315 0.000 0.800 3186 E CB -0.364 28.992 29.700 -0.573 0.000 0.752 3186 E HN 0.510 nan 8.360 nan 0.000 0.447 3187 W N 1.476 122.765 121.300 -0.018 0.000 2.342 3187 W HA -0.182 4.478 4.660 0.000 0.000 0.297 3187 W C 2.550 179.028 176.519 -0.068 0.000 1.213 3187 W CA 0.276 57.586 57.345 -0.058 0.000 1.251 3187 W CB -0.281 29.102 29.460 -0.129 0.000 1.136 3187 W HN 0.166 nan 8.180 nan 0.000 0.526 3188 Q N 0.486 120.360 119.800 0.124 0.000 2.050 3188 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 3188 Q C 2.559 178.593 176.000 0.057 0.000 0.980 3188 Q CA 1.743 57.584 55.803 0.063 0.000 0.840 3188 Q CB -0.699 28.059 28.738 0.034 0.000 0.898 3188 Q HN 0.331 nan 8.270 nan 0.000 0.424 3189 A N 0.717 123.559 122.820 0.036 0.000 1.978 3189 A HA -0.143 4.177 4.320 0.000 0.000 0.220 3189 A C 1.829 179.441 177.584 0.047 0.000 1.170 3189 A CA 1.283 53.336 52.037 0.026 0.000 0.636 3189 A CB -0.405 18.595 19.000 -0.001 0.000 0.810 3189 A HN 0.317 nan 8.150 nan 0.000 0.448 3190 M N -0.990 118.659 119.600 0.083 0.000 2.568 3190 M HA 0.192 4.672 4.480 0.000 0.000 0.226 3190 M C 1.295 177.647 176.300 0.087 0.000 1.148 3190 M CA 0.657 56.018 55.300 0.101 0.000 1.007 3190 M CB 0.116 32.822 32.600 0.176 0.000 1.651 3190 M HN 0.594 nan 8.290 nan 0.000 0.488 3191 G N 0.482 109.326 108.800 0.074 0.000 2.184 3191 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 3191 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 3191 G C 0.170 175.097 174.900 0.045 0.000 0.975 3191 G CA -0.037 45.101 45.100 0.063 0.000 0.642 3191 G HN 0.347 nan 8.290 nan 0.000 0.536 3192 V N 1.499 121.437 119.914 0.038 0.000 2.694 3192 V HA 0.105 4.225 4.120 0.000 0.000 0.306 3192 V C 1.897 177.950 176.094 -0.067 0.000 1.054 3192 V CA 1.360 63.641 62.300 -0.032 0.000 1.161 3192 V CB 1.121 32.902 31.823 -0.069 0.000 0.916 3192 V HN 0.402 nan 8.190 nan 0.000 0.490 3193 M N 2.965 122.511 119.600 -0.091 0.000 2.287 3193 M HA 0.111 4.591 4.480 0.000 0.000 0.266 3193 M C 0.603 176.815 176.300 -0.147 0.000 1.079 3193 M CA 0.986 56.220 55.300 -0.111 0.000 1.146 3193 M CB 0.021 32.575 32.600 -0.077 0.000 1.374 3193 M HN 0.979 nan 8.290 nan 0.000 0.435 3194 N N -1.649 116.949 118.700 -0.171 0.000 3.185 3194 N HA 0.145 4.885 4.740 0.000 0.000 0.238 3194 N C -1.978 173.406 175.510 -0.210 0.000 1.451 3194 N CA -0.676 52.281 53.050 -0.155 0.000 0.888 3194 N CB 1.077 39.521 38.487 -0.072 0.000 1.413 3194 N HN 0.004 nan 8.380 nan 0.000 0.511 3195 Y N -0.300 119.957 120.300 -0.071 0.000 2.360 3195 Y HA 0.441 4.991 4.550 0.000 0.000 0.337 3195 Y C 0.447 176.301 175.900 -0.076 0.000 1.039 3195 Y CA -0.244 57.802 58.100 -0.090 0.000 1.109 3195 Y CB 1.596 39.986 38.460 -0.116 0.000 1.201 3195 Y HN 0.786 nan 8.280 nan 0.000 0.458 3196 E N 0.463 120.732 120.200 0.116 0.000 2.350 3196 E HA 0.482 4.832 4.350 0.000 0.000 0.243 3196 E C -0.984 175.647 176.600 0.051 0.000 0.959 3196 E CA -0.733 55.707 56.400 0.067 0.000 0.883 3196 E CB 1.055 30.781 29.700 0.043 0.000 1.820 3196 E HN 0.530 nan 8.360 nan 0.000 0.441 3197 M N -0.715 118.909 119.600 0.039 0.000 2.268 3197 M HA 0.327 4.807 4.480 0.000 0.000 0.355 3197 M C -0.177 176.136 176.300 0.021 0.000 0.938 3197 M CA 0.244 55.562 55.300 0.030 0.000 1.025 3197 M CB 0.772 33.395 32.600 0.039 0.000 1.773 3197 M HN 0.504 nan 8.290 nan 0.000 0.613 3198 E N -0.966 119.244 120.200 0.017 0.000 2.568 3198 E HA 0.080 4.430 4.350 0.000 0.000 0.220 3198 E C 1.753 178.351 176.600 -0.003 0.000 0.869 3198 E CA 0.543 56.947 56.400 0.007 0.000 1.268 3198 E CB 0.421 30.128 29.700 0.011 0.000 1.252 3198 E HN 0.300 nan 8.360 nan 0.000 0.606 3199 S N 0.930 116.630 115.700 -0.000 0.000 2.368 3199 S HA -0.083 4.387 4.470 0.000 0.000 0.224 3199 S C 2.277 176.870 174.600 -0.010 0.000 1.029 3199 S CA 0.920 59.116 58.200 -0.006 0.000 0.988 3199 S CB -0.364 62.835 63.200 -0.003 0.000 0.838 3199 S HN 0.220 nan 8.310 nan 0.000 0.462 3200 A N 1.803 124.622 122.820 -0.003 0.000 1.917 3200 A HA -0.099 4.221 4.320 0.000 0.000 0.219 3200 A C 2.440 180.026 177.584 0.003 0.000 1.182 3200 A CA 2.376 54.418 52.037 0.009 0.000 0.633 3200 A CB -1.782 17.230 19.000 0.020 0.000 0.819 3200 A HN 0.592 nan 8.150 nan 0.000 0.448 3201 T N -0.221 114.327 114.554 -0.010 0.000 2.701 3201 T HA -0.102 4.248 4.350 0.000 0.000 0.263 3201 T C 1.872 176.497 174.700 -0.126 0.000 1.040 3201 T CA 1.432 63.513 62.100 -0.032 0.000 1.147 3201 T CB -0.420 68.438 68.868 -0.017 0.000 0.865 3201 T HN 0.347 nan 8.240 nan 0.000 0.426 3202 L N 1.106 122.260 121.223 -0.115 0.000 1.989 3202 L HA -0.042 4.298 4.340 0.000 0.000 0.211 3202 L C 2.169 178.945 176.870 -0.156 0.000 1.071 3202 L CA 1.757 56.496 54.840 -0.168 0.000 0.749 3202 L CB -0.709 41.287 42.059 -0.105 0.000 0.890 3202 L HN 0.255 nan 8.230 nan 0.000 0.431 3203 L N -1.538 119.643 121.223 -0.070 0.000 2.056 3203 L HA -0.153 4.187 4.340 0.000 0.000 0.207 3203 L C 2.335 179.201 176.870 -0.005 0.000 1.078 3203 L CA 1.537 56.365 54.840 -0.020 0.000 0.749 3203 L CB -1.086 40.986 42.059 0.021 0.000 0.901 3203 L HN 0.274 nan 8.230 nan 0.000 0.433 3204 T N 0.607 115.152 114.554 -0.015 0.000 2.737 3204 T HA -0.195 4.155 4.350 0.000 0.000 0.265 3204 T C 1.873 176.461 174.700 -0.187 0.000 1.038 3204 T CA 1.830 63.928 62.100 -0.004 0.000 1.144 3204 T CB -0.220 68.666 68.868 0.030 0.000 0.866 3204 T HN 0.434 nan 8.240 nan 0.000 0.434 3205 M N 0.197 119.568 119.600 -0.383 0.000 2.213 3205 M HA -0.028 4.452 4.480 0.000 0.000 0.263 3205 M C 2.185 178.213 176.300 -0.453 0.000 1.062 3205 M CA 1.542 56.381 55.300 -0.768 0.000 1.105 3205 M CB -0.975 30.740 32.600 -1.475 0.000 1.385 3205 M HN 0.173 nan 8.290 nan 0.000 0.417 3206 C N 1.234 120.363 119.300 -0.286 0.000 2.500 3206 C HA 0.224 4.684 4.460 0.000 0.000 0.279 3206 C C 3.207 178.180 174.990 -0.027 0.000 1.288 3206 C CA 0.828 59.757 59.018 -0.147 0.000 1.710 3206 C CB -1.104 26.579 27.740 -0.095 0.000 2.052 3206 C HN 0.760 nan 8.230 nan 0.000 0.488 3207 A N 0.810 123.652 122.820 0.037 0.000 2.125 3207 A HA -0.097 4.223 4.320 0.000 0.000 0.219 3207 A C 1.995 179.710 177.584 0.218 0.000 1.156 3207 A CA 1.988 54.129 52.037 0.174 0.000 0.671 3207 A CB -0.459 18.726 19.000 0.307 0.000 0.794 3207 A HN 0.722 nan 8.150 nan 0.000 0.459 3208 S N -2.409 113.301 115.700 0.017 0.000 2.650 3208 S HA 0.291 4.761 4.470 0.000 0.000 0.240 3208 S C 0.538 175.117 174.600 -0.036 0.000 1.007 3208 S CA -0.166 57.982 58.200 -0.087 0.000 0.984 3208 S CB 0.137 63.037 63.200 -0.500 0.000 0.910 3208 S HN 0.565 nan 8.310 nan 0.000 0.509 3209 Q N 0.418 120.214 119.800 -0.008 0.000 2.023 3209 Q HA 0.322 4.662 4.340 0.000 0.000 0.221 3209 Q C 0.627 176.648 176.000 0.035 0.000 0.806 3209 Q CA 0.016 55.824 55.803 0.009 0.000 1.052 3209 Q CB 1.028 29.753 28.738 -0.022 0.000 1.229 3209 Q HN 0.620 nan 8.270 nan 0.000 0.440 3210 G N 1.515 110.348 108.800 0.054 0.000 2.203 3210 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 3210 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 3210 G C -0.049 174.896 174.900 0.075 0.000 1.012 3210 G CA 0.406 45.544 45.100 0.065 0.000 0.749 3210 G HN 0.277 nan 8.290 nan 0.000 0.512 3211 L N -0.639 120.633 121.223 0.081 0.000 2.331 3211 L HA 0.633 4.973 4.340 0.000 0.000 0.275 3211 L C 0.936 177.885 176.870 0.133 0.000 1.022 3211 L CA -1.108 53.812 54.840 0.134 0.000 0.812 3211 L CB 1.374 43.542 42.059 0.183 0.000 1.257 3211 L HN 0.052 nan 8.230 nan 0.000 0.435 3212 R N 1.848 122.438 120.500 0.150 0.000 2.254 3212 R HA 0.747 5.087 4.340 0.000 0.000 0.318 3212 R C -0.668 175.732 176.300 0.167 0.000 1.031 3212 R CA -0.420 55.754 56.100 0.124 0.000 0.905 3212 R CB 1.542 31.892 30.300 0.084 0.000 1.050 3212 R HN 0.721 nan 8.270 nan 0.000 0.456 3213 A N 1.543 124.438 122.820 0.126 0.000 2.454 3213 A HA 0.865 5.185 4.320 0.000 0.000 0.302 3213 A C -0.695 176.935 177.584 0.077 0.000 1.079 3213 A CA -0.677 51.436 52.037 0.125 0.000 0.731 3213 A CB 2.210 21.260 19.000 0.084 0.000 1.299 3213 A HN 0.759 nan 8.150 nan 0.000 0.413 3214 G N -0.295 108.546 108.800 0.069 0.000 2.690 3214 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 3214 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 3214 G C -1.259 173.663 174.900 0.037 0.000 1.403 3214 G CA -0.460 44.663 45.100 0.039 0.000 0.864 3214 G HN 0.979 nan 8.290 nan 0.000 0.480 3215 M N 1.262 120.876 119.600 0.024 0.000 2.378 3215 M HA 0.692 5.172 4.480 0.000 0.000 0.289 3215 M C -1.894 174.416 176.300 0.017 0.000 1.136 3215 M CA -0.869 54.445 55.300 0.023 0.000 0.917 3215 M CB 2.360 34.972 32.600 0.020 0.000 1.669 3215 M HN 0.607 nan 8.290 nan 0.000 0.461 3216 V N 3.825 123.750 119.914 0.019 0.000 2.876 3216 V HA 1.034 5.154 4.120 0.000 0.000 0.312 3216 V C -1.540 174.568 176.094 0.024 0.000 1.085 3216 V CA -0.099 62.213 62.300 0.020 0.000 0.945 3216 V CB 2.021 33.854 31.823 0.016 0.000 1.017 3216 V HN 1.046 nan 8.190 nan 0.000 0.428 3217 A N 3.653 126.490 122.820 0.029 0.000 2.549 3217 A HA 0.893 5.213 4.320 0.000 0.000 0.297 3217 A C -0.262 177.344 177.584 0.036 0.000 1.061 3217 A CA -0.134 51.920 52.037 0.029 0.000 0.690 3217 A CB 1.780 20.794 19.000 0.024 0.000 1.287 3217 A HN 1.566 nan 8.150 nan 0.000 0.402 3218 G N -0.017 108.803 108.800 0.034 0.000 2.377 3218 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 3218 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 3218 G C -0.479 174.431 174.900 0.017 0.000 1.150 3218 G CA -0.347 44.772 45.100 0.031 0.000 0.847 3218 G HN 0.930 nan 8.290 nan 0.000 0.501 3219 V N 3.222 123.142 119.914 0.009 0.000 2.455 3219 V HA 0.123 4.243 4.120 0.000 0.000 0.273 3219 V C 1.243 177.333 176.094 -0.006 0.000 1.045 3219 V CA 0.072 62.371 62.300 -0.002 0.000 0.976 3219 V CB 0.759 32.575 31.823 -0.012 0.000 0.993 3219 V HN 0.762 nan 8.190 nan 0.000 0.475 3220 I N 3.318 123.889 120.570 0.001 0.000 4.181 3220 I HA 0.512 4.682 4.170 0.000 0.000 0.331 3220 I C 0.269 176.388 176.117 0.003 0.000 1.312 3220 I CA 0.339 61.641 61.300 0.002 0.000 1.146 3220 I CB 0.955 38.962 38.000 0.010 0.000 1.074 3220 I HN 0.412 nan 8.210 nan 0.000 0.402 3221 V N 1.076 120.991 119.914 0.002 0.000 3.120 3221 V HA 0.482 4.602 4.120 0.000 0.000 0.303 3221 V C -1.855 174.232 176.094 -0.011 0.000 1.238 3221 V CA -0.579 61.722 62.300 0.001 0.000 1.008 3221 V CB 2.484 34.315 31.823 0.014 0.000 1.064 3221 V HN 0.360 nan 8.190 nan 0.000 0.434 3222 N N 3.850 122.542 118.700 -0.013 0.000 2.491 3222 N HA 0.385 5.125 4.740 0.000 0.000 0.274 3222 N C 0.604 176.109 175.510 -0.010 0.000 1.023 3222 N CA -0.599 52.437 53.050 -0.023 0.000 0.902 3222 N CB 1.870 40.334 38.487 -0.038 0.000 1.267 3222 N HN 0.610 nan 8.380 nan 0.000 0.503 3223 R N 0.684 121.183 120.500 -0.003 0.000 2.152 3223 R HA -0.080 4.260 4.340 0.000 0.000 0.232 3223 R C 1.625 177.934 176.300 0.015 0.000 1.117 3223 R CA 1.597 57.705 56.100 0.013 0.000 0.981 3223 R CB -0.661 29.662 30.300 0.038 0.000 0.870 3223 R HN 0.697 nan 8.270 nan 0.000 0.451 3224 T N -2.087 112.469 114.554 0.002 0.000 2.942 3224 T HA -0.033 4.317 4.350 0.000 0.000 0.265 3224 T C 1.009 175.711 174.700 0.004 0.000 1.062 3224 T CA 0.262 62.365 62.100 0.004 0.000 1.139 3224 T CB 0.159 69.024 68.868 -0.005 0.000 0.883 3224 T HN 0.204 nan 8.240 nan 0.000 0.468 3225 Q N 0.896 120.695 119.800 -0.001 0.000 2.237 3225 Q HA 0.463 4.803 4.340 0.000 0.000 0.219 3225 Q C 0.978 176.981 176.000 0.006 0.000 0.999 3225 Q CA -0.755 55.049 55.803 0.001 0.000 0.959 3225 Q CB 0.921 29.657 28.738 -0.002 0.000 1.173 3225 Q HN 0.510 nan 8.270 nan 0.000 0.527 3226 Q N 0.512 120.317 119.800 0.007 0.000 2.480 3226 Q HA -0.041 4.299 4.340 0.000 0.000 0.580 3226 Q C -0.986 175.020 176.000 0.010 0.000 1.058 3226 Q CA 0.202 56.011 55.803 0.010 0.000 0.593 3226 Q CB 0.264 29.009 28.738 0.010 0.000 4.374 3226 Q HN 0.548 nan 8.270 nan 0.000 0.282 3227 E N 0.757 120.963 120.200 0.010 0.000 2.560 3227 E HA -0.197 4.153 4.350 0.000 0.000 0.158 3227 E C -0.686 175.919 176.600 0.009 0.000 1.709 3227 E CA 0.379 56.784 56.400 0.008 0.000 0.653 3227 E CB -1.587 28.116 29.700 0.004 0.000 1.090 3227 E HN 0.457 nan 8.360 nan 0.000 0.355 3228 I N 3.301 123.879 120.570 0.013 0.000 2.494 3228 I HA 0.043 4.213 4.170 0.000 0.000 0.289 3228 I C -0.542 175.581 176.117 0.010 0.000 1.106 3228 I CA -1.582 59.727 61.300 0.014 0.000 1.369 3228 I CB 0.456 38.468 38.000 0.020 0.000 1.410 3228 I HN 0.320 nan 8.210 nan 0.000 0.523 3229 P HA -0.021 nan 4.420 nan 0.000 0.201 3229 P C -0.265 177.037 177.300 0.003 0.000 0.995 3229 P CA 0.702 63.803 63.100 0.002 0.000 0.866 3229 P CB 0.177 31.876 31.700 -0.002 0.000 0.652 3230 N N -4.418 114.283 118.700 0.002 0.000 2.935 3230 N HA 0.393 5.133 4.740 0.000 0.000 0.248 3230 N C 0.105 175.616 175.510 0.001 0.000 1.276 3230 N CA 0.134 53.185 53.050 0.002 0.000 0.906 3230 N CB 0.743 39.230 38.487 -0.000 0.000 1.564 3230 N HN 0.050 nan 8.380 nan 0.000 0.500 3231 A N 0.941 123.762 122.820 0.001 0.000 1.933 3231 A HA -0.102 4.218 4.320 0.000 0.000 0.218 3231 A C 1.530 179.113 177.584 -0.002 0.000 1.175 3231 A CA 1.412 53.449 52.037 -0.000 0.000 0.628 3231 A CB -0.349 18.650 19.000 -0.001 0.000 0.814 3231 A HN 0.724 nan 8.150 nan 0.000 0.444 3232 E N -0.855 119.344 120.200 -0.002 0.000 2.122 3232 E HA -0.072 4.278 4.350 0.000 0.000 0.190 3232 E C 1.938 178.536 176.600 -0.003 0.000 0.977 3232 E CA 1.348 57.746 56.400 -0.002 0.000 0.820 3232 E CB -0.030 29.669 29.700 -0.002 0.000 0.770 3232 E HN 0.633 nan 8.360 nan 0.000 0.462 3233 T N 0.924 115.475 114.554 -0.005 0.000 2.867 3233 T HA -0.062 4.288 4.350 0.000 0.000 0.268 3233 T C 1.940 176.634 174.700 -0.010 0.000 1.057 3233 T CA 0.793 62.887 62.100 -0.010 0.000 1.136 3233 T CB -0.052 68.809 68.868 -0.012 0.000 0.874 3233 T HN 0.113 nan 8.240 nan 0.000 0.466 3234 M N 0.498 120.095 119.600 -0.005 0.000 2.175 3234 M HA -0.008 4.472 4.480 0.000 0.000 0.264 3234 M C 2.529 178.829 176.300 -0.000 0.000 1.063 3234 M CA 1.213 56.511 55.300 -0.002 0.000 1.119 3234 M CB -0.174 32.427 32.600 0.001 0.000 1.377 3234 M HN 0.006 nan 8.290 nan 0.000 0.415 3235 K N 0.138 120.537 120.400 -0.001 0.000 2.148 3235 K HA -0.153 4.167 4.320 0.000 0.000 0.204 3235 K C 1.842 178.447 176.600 0.007 0.000 1.050 3235 K CA 1.346 57.633 56.287 -0.000 0.000 0.942 3235 K CB 0.020 32.518 32.500 -0.003 0.000 0.724 3235 K HN 0.453 nan 8.250 nan 0.000 0.446 3236 Q N -0.691 119.114 119.800 0.009 0.000 2.163 3236 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 3236 Q C 1.670 177.693 176.000 0.039 0.000 0.954 3236 Q CA 1.071 56.888 55.803 0.023 0.000 0.851 3236 Q CB 0.344 29.091 28.738 0.014 0.000 0.928 3236 Q HN 0.218 nan 8.270 nan 0.000 0.459 3237 T N 0.824 115.382 114.554 0.006 0.000 2.788 3237 T HA -0.199 4.151 4.350 0.000 0.000 0.268 3237 T C 1.523 176.255 174.700 0.054 0.000 1.044 3237 T CA 1.588 63.685 62.100 -0.004 0.000 1.139 3237 T CB -0.120 68.730 68.868 -0.031 0.000 0.867 3237 T HN 0.417 nan 8.240 nan 0.000 0.454 3238 E N 0.865 121.086 120.200 0.036 0.000 2.051 3238 E HA -0.126 4.224 4.350 0.000 0.000 0.192 3238 E C 2.261 178.885 176.600 0.041 0.000 0.991 3238 E CA 1.385 57.804 56.400 0.032 0.000 0.799 3238 E CB -0.139 29.568 29.700 0.012 0.000 0.748 3238 E HN 0.313 nan 8.360 nan 0.000 0.449 3239 S N -0.094 115.632 115.700 0.044 0.000 2.382 3239 S HA -0.185 4.285 4.470 0.000 0.000 0.228 3239 S C 1.701 176.333 174.600 0.053 0.000 1.027 3239 S CA 0.909 59.129 58.200 0.034 0.000 0.991 3239 S CB -0.472 62.744 63.200 0.027 0.000 0.823 3239 S HN 0.408 nan 8.310 nan 0.000 0.469 3240 H N 1.165 120.227 119.070 -0.014 0.000 2.290 3240 H HA -0.094 4.462 4.556 0.000 0.000 0.298 3240 H C 2.404 177.724 175.328 -0.012 0.000 1.087 3240 H CA 1.712 57.753 56.048 -0.012 0.000 1.291 3240 H CB -0.276 29.481 29.762 -0.008 0.000 1.369 3240 H HN 0.433 nan 8.280 nan 0.000 0.492 3241 A N 0.257 123.157 122.820 0.134 0.000 1.930 3241 A HA -0.090 4.230 4.320 0.000 0.000 0.217 3241 A C 2.820 180.413 177.584 0.015 0.000 1.175 3241 A CA 1.358 53.436 52.037 0.068 0.000 0.627 3241 A CB -0.780 18.258 19.000 0.063 0.000 0.815 3241 A HN 0.272 nan 8.150 nan 0.000 0.443 3242 V N -0.046 119.872 119.914 0.007 0.000 2.295 3242 V HA -0.284 3.836 4.120 0.000 0.000 0.246 3242 V C 2.508 178.581 176.094 -0.033 0.000 1.049 3242 V CA 2.468 64.759 62.300 -0.015 0.000 1.024 3242 V CB -0.646 31.165 31.823 -0.021 0.000 0.648 3242 V HN 0.592 nan 8.190 nan 0.000 0.447 3243 K N -0.251 120.118 120.400 -0.052 0.000 2.074 3243 K HA -0.187 4.133 4.320 0.000 0.000 0.209 3243 K C 1.910 178.465 176.600 -0.076 0.000 1.048 3243 K CA 1.823 58.062 56.287 -0.079 0.000 0.926 3243 K CB -0.343 32.080 32.500 -0.130 0.000 0.713 3243 K HN 0.421 nan 8.250 nan 0.000 0.444 3244 I N -0.538 119.988 120.570 -0.074 0.000 2.142 3244 I HA -0.272 3.898 4.170 0.000 0.000 0.240 3244 I C 2.174 178.269 176.117 -0.036 0.000 1.078 3244 I CA 0.910 62.176 61.300 -0.055 0.000 1.343 3244 I CB -0.284 37.695 38.000 -0.035 0.000 1.046 3244 I HN 0.029 nan 8.210 nan 0.000 0.405 3245 V N 0.465 120.365 119.914 -0.023 0.000 2.392 3245 V HA -0.239 3.881 4.120 0.000 0.000 0.249 3245 V C 2.372 178.452 176.094 -0.023 0.000 1.059 3245 V CA 1.864 64.154 62.300 -0.017 0.000 1.051 3245 V CB 0.025 31.845 31.823 -0.005 0.000 0.658 3245 V HN 0.233 nan 8.190 nan 0.000 0.455 3246 V N -0.064 119.832 119.914 -0.029 0.000 2.307 3246 V HA -0.190 3.930 4.120 0.000 0.000 0.245 3246 V C 2.517 178.592 176.094 -0.032 0.000 1.045 3246 V CA 2.179 64.462 62.300 -0.030 0.000 1.024 3246 V CB -0.719 31.083 31.823 -0.034 0.000 0.651 3246 V HN 0.674 nan 8.190 nan 0.000 0.449 3247 E N 1.085 121.262 120.200 -0.039 0.000 2.085 3247 E HA -0.204 4.146 4.350 0.000 0.000 0.194 3247 E C 2.081 178.659 176.600 -0.036 0.000 0.994 3247 E CA 1.810 58.187 56.400 -0.039 0.000 0.801 3247 E CB -0.505 29.166 29.700 -0.048 0.000 0.743 3247 E HN 0.508 nan 8.360 nan 0.000 0.453 3248 A N 0.723 123.522 122.820 -0.036 0.000 1.933 3248 A HA -0.011 4.309 4.320 0.000 0.000 0.218 3248 A C 2.457 180.021 177.584 -0.033 0.000 1.175 3248 A CA 2.008 54.024 52.037 -0.036 0.000 0.628 3248 A CB -1.008 17.972 19.000 -0.033 0.000 0.814 3248 A HN 0.394 nan 8.150 nan 0.000 0.444 3249 A N -0.267 122.535 122.820 -0.029 0.000 1.940 3249 A HA -0.189 4.131 4.320 0.000 0.000 0.219 3249 A C 2.233 179.799 177.584 -0.029 0.000 1.176 3249 A CA 1.471 53.491 52.037 -0.029 0.000 0.631 3249 A CB -0.505 18.478 19.000 -0.028 0.000 0.814 3249 A HN 0.461 nan 8.150 nan 0.000 0.446 3250 R N -0.498 119.985 120.500 -0.028 0.000 2.096 3250 R HA -0.135 4.205 4.340 0.000 0.000 0.240 3250 R C 2.179 178.464 176.300 -0.025 0.000 1.139 3250 R CA 1.838 57.923 56.100 -0.025 0.000 0.952 3250 R CB -0.401 29.884 30.300 -0.025 0.000 0.854 3250 R HN 0.534 nan 8.270 nan 0.000 0.436 3251 R N 0.221 120.704 120.500 -0.028 0.000 2.235 3251 R HA 0.032 4.372 4.340 0.000 0.000 0.213 3251 R C 1.729 178.013 176.300 -0.027 0.000 1.059 3251 R CA 0.580 56.663 56.100 -0.028 0.000 0.997 3251 R CB 0.038 30.317 30.300 -0.035 0.000 0.884 3251 R HN 0.160 nan 8.270 nan 0.000 0.462 3252 L N 0.158 121.364 121.223 -0.028 0.000 2.640 3252 L HA 0.205 4.545 4.340 0.000 0.000 0.230 3252 L C 0.433 177.288 176.870 -0.024 0.000 1.123 3252 L CA -0.231 54.594 54.840 -0.025 0.000 0.900 3252 L CB 0.177 42.219 42.059 -0.029 0.000 1.146 3252 L HN 0.059 nan 8.230 nan 0.000 0.484 3253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 3253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 3253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502