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_o 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 0.000 174.598 174.600 -0.003 0.000 1.055 3004 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 3004 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 3005 D N 1.546 121.948 120.400 0.003 0.000 2.348 3005 D HA 0.155 4.795 4.640 0.000 0.000 0.211 3005 D C 0.883 177.198 176.300 0.025 0.000 0.998 3005 D CA 1.247 55.255 54.000 0.014 0.000 0.873 3005 D CB 0.572 41.380 40.800 0.014 0.000 0.925 3005 D HN 0.603 nan 8.370 nan 0.000 0.524 3006 V N -2.518 117.408 119.914 0.021 0.000 2.962 3006 V HA 0.353 4.473 4.120 0.000 0.000 0.313 3006 V C 0.830 176.950 176.094 0.042 0.000 1.099 3006 V CA -1.029 61.297 62.300 0.043 0.000 0.971 3006 V CB 1.811 33.653 31.823 0.031 0.000 1.028 3006 V HN -0.204 nan 8.190 nan 0.000 0.430 3007 F N 1.850 121.736 119.950 -0.106 0.000 2.102 3007 F HA 0.006 4.533 4.527 0.000 0.000 0.298 3007 F C 2.005 177.592 175.800 -0.354 0.000 1.105 3007 F CA 2.663 60.515 58.000 -0.246 0.000 1.239 3007 F CB -0.260 38.549 39.000 -0.319 0.000 0.991 3007 F HN 0.852 nan 8.300 nan 0.000 0.474 3008 H N -1.108 117.849 119.070 -0.188 0.000 2.418 3008 H HA 0.192 4.748 4.556 0.000 0.000 0.300 3008 H C 2.092 177.299 175.328 -0.201 0.000 1.041 3008 H CA 1.242 57.127 56.048 -0.273 0.000 1.364 3008 H CB -0.253 29.387 29.762 -0.203 0.000 1.439 3008 H HN 0.155 nan 8.280 nan 0.000 0.540 3009 L N -0.291 120.890 121.223 -0.071 0.000 2.395 3009 L HA 0.136 4.476 4.340 0.000 0.000 0.218 3009 L C 1.099 178.023 176.870 0.090 0.000 1.130 3009 L CA 0.554 55.400 54.840 0.011 0.000 0.826 3009 L CB -0.324 41.713 42.059 -0.037 0.000 0.941 3009 L HN 0.507 nan 8.230 nan 0.000 0.451 3010 G N 1.474 110.224 108.800 -0.082 0.000 2.295 3010 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 3010 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 3010 G C -0.200 174.726 174.900 0.043 0.000 1.055 3010 G CA 0.154 45.200 45.100 -0.089 0.000 0.922 3010 G HN 0.263 nan 8.290 nan 0.000 0.503 3011 L N -0.244 120.991 121.223 0.019 0.000 2.341 3011 L HA 0.858 5.198 4.340 0.000 0.000 0.267 3011 L C 0.691 177.568 176.870 0.012 0.000 1.009 3011 L CA -0.619 54.236 54.840 0.025 0.000 0.819 3011 L CB 2.435 44.513 42.059 0.033 0.000 1.323 3011 L HN 0.351 nan 8.230 nan 0.000 0.425 3012 T N -3.401 111.159 114.554 0.010 0.000 2.912 3012 T HA 0.295 4.645 4.350 0.000 0.000 0.288 3012 T C 0.653 175.358 174.700 0.008 0.000 1.030 3012 T CA -0.852 61.252 62.100 0.007 0.000 1.020 3012 T CB 2.109 70.979 68.868 0.003 0.000 1.056 3012 T HN 0.601 nan 8.240 nan 0.000 0.480 3013 K N 0.892 121.297 120.400 0.008 0.000 2.113 3013 K HA -0.221 4.099 4.320 0.000 0.000 0.208 3013 K C 1.932 178.534 176.600 0.003 0.000 1.047 3013 K CA 1.443 57.734 56.287 0.007 0.000 0.928 3013 K CB -0.319 32.185 32.500 0.008 0.000 0.716 3013 K HN 0.688 nan 8.250 nan 0.000 0.446 3014 N N 1.084 119.785 118.700 0.001 0.000 2.149 3014 N HA -0.170 4.570 4.740 0.000 0.000 0.188 3014 N C 1.091 176.598 175.510 -0.004 0.000 1.019 3014 N CA 1.308 54.357 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 0.226 nan 8.380 nan 0.000 0.426 3015 D N 0.616 121.013 120.400 -0.004 0.000 2.221 3015 D HA -0.127 4.513 4.640 0.000 0.000 0.204 3015 D C 1.741 178.038 176.300 -0.005 0.000 0.982 3015 D CA 0.561 54.556 54.000 -0.008 0.000 0.857 3015 D CB -0.023 40.774 40.800 -0.005 0.000 0.934 3015 D HN 0.245 nan 8.370 nan 0.000 0.475 3016 L N 0.544 121.766 121.223 -0.001 0.000 2.418 3016 L HA 0.009 4.349 4.340 0.000 0.000 0.218 3016 L C 0.784 177.652 176.870 -0.004 0.000 1.125 3016 L CA 0.572 55.412 54.840 -0.000 0.000 0.835 3016 L CB -0.299 41.760 42.059 -0.001 0.000 0.953 3016 L HN 0.009 nan 8.230 nan 0.000 0.454 3017 Q N -0.360 119.437 119.800 -0.004 0.000 2.435 3017 Q HA -0.300 4.040 4.340 0.000 0.000 0.286 3017 Q C 1.149 177.145 176.000 -0.006 0.000 1.229 3017 Q CA 0.561 56.361 55.803 -0.005 0.000 0.884 3017 Q CB -2.424 26.311 28.738 -0.004 0.000 1.245 3017 Q HN 0.629 nan 8.270 nan 0.000 0.488 3018 G N -1.608 107.188 108.800 -0.008 0.000 2.176 3018 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 3018 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 3018 G C 0.331 175.221 174.900 -0.017 0.000 0.979 3018 G CA 0.269 45.363 45.100 -0.010 0.000 0.641 3018 G HN 1.209 nan 8.290 nan 0.000 0.530 3019 A N 0.299 123.107 122.820 -0.020 0.000 2.540 3019 A HA 0.573 4.893 4.320 0.000 0.000 0.239 3019 A C 1.486 179.039 177.584 -0.052 0.000 1.061 3019 A CA 1.896 53.913 52.037 -0.033 0.000 0.758 3019 A CB 0.207 19.190 19.000 -0.029 0.000 0.991 3019 A HN 1.680 nan 8.150 nan 0.000 0.502 3020 T N 0.082 114.594 114.554 -0.070 0.000 3.058 3020 T HA 0.398 4.748 4.350 0.000 0.000 0.278 3020 T C 0.078 174.677 174.700 -0.168 0.000 0.974 3020 T CA 0.071 62.112 62.100 -0.099 0.000 0.893 3020 T CB -0.458 68.371 68.868 -0.066 0.000 1.138 3020 T HN 0.571 nan 8.240 nan 0.000 0.529 3021 L N 1.631 122.758 121.223 -0.159 0.000 2.365 3021 L HA 0.884 5.224 4.340 0.000 0.000 0.273 3021 L C -1.388 175.360 176.870 -0.204 0.000 1.000 3021 L CA -0.992 53.725 54.840 -0.206 0.000 0.819 3021 L CB 1.857 43.842 42.059 -0.123 0.000 1.284 3021 L HN 0.207 nan 8.230 nan 0.000 0.418 3022 A N 5.597 128.247 122.820 -0.283 0.000 2.356 3022 A HA 0.683 5.003 4.320 0.000 0.000 0.310 3022 A C -0.954 176.601 177.584 -0.049 0.000 1.075 3022 A CA -0.551 51.395 52.037 -0.151 0.000 0.746 3022 A CB 1.045 19.952 19.000 -0.155 0.000 1.221 3022 A HN 0.675 nan 8.150 nan 0.000 0.443 3023 I N 2.485 123.058 120.570 0.004 0.000 2.371 3023 I HA 0.343 4.513 4.170 0.000 0.000 0.290 3023 I C -0.094 176.067 176.117 0.074 0.000 1.028 3023 I CA -0.474 60.847 61.300 0.035 0.000 1.345 3023 I CB 1.637 39.647 38.000 0.016 0.000 1.407 3023 I HN 0.452 nan 8.210 nan 0.000 0.501 3024 V N 5.817 125.792 119.914 0.101 0.000 2.289 3024 V HA 0.503 4.623 4.120 0.000 0.000 0.272 3024 V C -2.491 173.653 176.094 0.082 0.000 1.026 3024 V CA -1.841 60.531 62.300 0.120 0.000 0.807 3024 V CB 0.345 32.276 31.823 0.180 0.000 1.044 3024 V HN 0.470 nan 8.190 nan 0.000 0.443 3025 P HA 0.328 nan 4.420 nan 0.000 0.277 3025 P C 0.958 178.282 177.300 0.041 0.000 1.271 3025 P CA 0.265 63.389 63.100 0.039 0.000 0.795 3025 P CB 1.723 33.433 31.700 0.018 0.000 1.101 3026 G N -0.627 108.186 108.800 0.022 0.000 2.408 3026 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 3026 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 3026 G C 0.204 175.101 174.900 -0.005 0.000 1.177 3026 G CA 0.506 45.613 45.100 0.012 0.000 0.802 3026 G HN 0.544 nan 8.290 nan 0.000 0.533 3027 D N 0.402 120.795 120.400 -0.011 0.000 2.317 3027 D HA 0.274 4.914 4.640 0.000 0.000 0.234 3027 D C -1.148 175.140 176.300 -0.019 0.000 1.112 3027 D CA -2.579 51.405 54.000 -0.027 0.000 0.840 3027 D CB 2.073 42.854 40.800 -0.032 0.000 1.078 3027 D HN -0.043 nan 8.370 nan 0.000 0.486 3028 P HA -0.169 nan 4.420 nan 0.000 0.217 3028 P C 0.489 177.787 177.300 -0.002 0.000 1.148 3028 P CA 1.069 64.171 63.100 0.003 0.000 0.834 3028 P CB 0.401 32.094 31.700 -0.012 0.000 0.783 3029 D N -0.903 119.483 120.400 -0.023 0.000 2.348 3029 D HA -0.053 4.587 4.640 0.000 0.000 0.216 3029 D C 1.742 178.002 176.300 -0.066 0.000 0.970 3029 D CA 0.587 54.566 54.000 -0.035 0.000 0.889 3029 D CB -0.001 40.780 40.800 -0.032 0.000 0.912 3029 D HN 0.237 nan 8.370 nan 0.000 0.524 3030 R N 0.373 120.835 120.500 -0.064 0.000 2.312 3030 R HA 0.103 4.443 4.340 0.000 0.000 0.205 3030 R C 2.131 178.358 176.300 -0.123 0.000 0.904 3030 R CA 0.028 56.077 56.100 -0.084 0.000 1.052 3030 R CB -0.115 30.153 30.300 -0.053 0.000 1.014 3030 R HN 0.089 nan 8.270 nan 0.000 0.503 3031 V N 1.664 121.504 119.914 -0.123 0.000 2.261 3031 V HA -0.263 3.857 4.120 0.000 0.000 0.246 3031 V C 2.521 178.357 176.094 -0.431 0.000 1.047 3031 V CA 2.225 64.429 62.300 -0.161 0.000 1.015 3031 V CB -0.434 31.371 31.823 -0.030 0.000 0.642 3031 V HN 0.373 nan 8.190 nan 0.000 0.446 3032 E N 0.225 120.018 120.200 -0.678 0.000 2.077 3032 E HA -0.298 4.052 4.350 0.000 0.000 0.193 3032 E C 2.191 178.384 176.600 -0.678 0.000 0.989 3032 E CA 1.609 57.285 56.400 -1.207 0.000 0.800 3032 E CB -0.070 29.033 29.700 -0.996 0.000 0.746 3032 E HN 0.523 nan 8.360 nan 0.000 0.452 3033 K N 0.246 120.416 120.400 -0.382 0.000 2.057 3033 K HA -0.075 4.245 4.320 0.000 0.000 0.207 3033 K C 2.044 178.529 176.600 -0.192 0.000 1.049 3033 K CA 1.400 57.545 56.287 -0.236 0.000 0.931 3033 K CB -0.075 32.334 32.500 -0.152 0.000 0.714 3033 K HN 0.208 nan 8.250 nan 0.000 0.440 3034 I N 0.268 120.729 120.570 -0.181 0.000 2.202 3034 I HA -0.261 3.909 4.170 0.000 0.000 0.242 3034 I C 2.270 178.316 176.117 -0.119 0.000 1.091 3034 I CA 1.177 62.405 61.300 -0.120 0.000 1.368 3034 I CB -0.307 37.643 38.000 -0.083 0.000 1.058 3034 I HN 0.147 nan 8.210 nan 0.000 0.410 3035 A N 0.663 123.378 122.820 -0.176 0.000 1.972 3035 A HA -0.090 4.230 4.320 0.000 0.000 0.219 3035 A C 2.421 179.955 177.584 -0.083 0.000 1.169 3035 A CA 1.601 53.579 52.037 -0.099 0.000 0.635 3035 A CB -0.709 18.244 19.000 -0.079 0.000 0.810 3035 A HN 0.430 nan 8.150 nan 0.000 0.446 3036 A N -1.207 121.515 122.820 -0.163 0.000 2.209 3036 A HA 0.191 4.512 4.320 0.000 0.000 0.212 3036 A C 1.710 179.259 177.584 -0.059 0.000 1.158 3036 A CA 1.001 52.974 52.037 -0.106 0.000 0.742 3036 A CB -0.334 18.576 19.000 -0.150 0.000 0.790 3036 A HN 0.365 nan 8.150 nan 0.000 0.472 3037 L N -1.136 120.052 121.223 -0.059 0.000 2.418 3037 L HA 0.190 4.530 4.340 0.000 0.000 0.218 3037 L C 1.370 178.226 176.870 -0.024 0.000 1.125 3037 L CA 1.008 55.823 54.840 -0.041 0.000 0.835 3037 L CB -0.463 41.569 42.059 -0.045 0.000 0.953 3037 L HN 0.400 nan 8.230 nan 0.000 0.454 3038 M N -1.803 117.789 119.600 -0.014 0.000 2.686 3038 M HA 0.235 4.715 4.480 0.000 0.000 0.262 3038 M C -0.338 175.971 176.300 0.015 0.000 1.139 3038 M CA -0.718 54.583 55.300 0.001 0.000 0.928 3038 M CB 0.496 33.100 32.600 0.007 0.000 1.482 3038 M HN -0.202 nan 8.290 nan 0.000 0.545 3039 D N 0.971 121.383 120.400 0.021 0.000 2.229 3039 D HA 0.186 4.826 4.640 0.000 0.000 0.249 3039 D C -0.367 175.960 176.300 0.044 0.000 1.027 3039 D CA -0.122 53.894 54.000 0.027 0.000 0.923 3039 D CB 0.940 41.750 40.800 0.017 0.000 1.174 3039 D HN 0.361 nan 8.370 nan 0.000 0.443 3040 K N -0.057 120.372 120.400 0.048 0.000 3.156 3040 K HA -0.116 4.204 4.320 0.000 0.000 0.266 3040 K C -2.373 174.283 176.600 0.092 0.000 0.966 3040 K CA 0.213 56.534 56.287 0.056 0.000 0.719 3040 K CB -1.734 30.787 32.500 0.035 0.000 1.333 3040 K HN 0.429 nan 8.250 nan 0.000 0.468 3041 P HA 0.217 nan 4.420 nan 0.000 0.271 3041 P C -0.227 177.246 177.300 0.289 0.000 1.216 3041 P CA -0.181 63.091 63.100 0.287 0.000 0.771 3041 P CB 1.078 32.974 31.700 0.326 0.000 0.864 3042 V N 3.124 123.148 119.914 0.183 0.000 2.808 3042 V HA 0.299 4.419 4.120 0.000 0.000 0.308 3042 V C 0.211 175.885 176.094 -0.700 0.000 1.099 3042 V CA -0.970 61.196 62.300 -0.223 0.000 0.920 3042 V CB 2.170 33.914 31.823 -0.132 0.000 1.014 3042 V HN 0.469 nan 8.190 nan 0.000 0.425 3043 K N 2.966 122.512 120.400 -1.424 0.000 2.322 3043 K HA 0.453 4.773 4.320 0.000 0.000 0.283 3043 K C 0.251 176.471 176.600 -0.634 0.000 1.042 3043 K CA -0.206 55.141 56.287 -1.566 0.000 0.958 3043 K CB 0.778 32.446 32.500 -1.388 0.000 0.984 3043 K HN 0.668 nan 8.250 nan 0.000 0.473 3044 L N 2.601 123.583 121.223 -0.401 0.000 2.262 3044 L HA 0.332 4.672 4.340 0.000 0.000 0.197 3044 L C 0.562 177.359 176.870 -0.121 0.000 1.073 3044 L CA 0.209 54.941 54.840 -0.181 0.000 0.800 3044 L CB 0.214 42.228 42.059 -0.074 0.000 0.987 3044 L HN 0.767 nan 8.230 nan 0.000 0.470 3045 A N -1.220 121.547 122.820 -0.089 0.000 2.586 3045 A HA 0.639 4.959 4.320 0.000 0.000 0.290 3045 A C -1.175 176.378 177.584 -0.052 0.000 1.086 3045 A CA -0.290 51.721 52.037 -0.043 0.000 0.665 3045 A CB 1.766 20.829 19.000 0.105 0.000 1.279 3045 A HN -0.143 nan 8.150 nan 0.000 0.423 3046 S N 0.453 116.022 115.700 -0.219 0.000 2.614 3046 S HA 0.596 5.066 4.470 0.000 0.000 0.259 3046 S C -1.838 172.490 174.600 -0.453 0.000 1.118 3046 S CA -0.468 57.626 58.200 -0.177 0.000 1.065 3046 S CB 0.239 63.373 63.200 -0.112 0.000 1.121 3046 S HN 0.729 nan 8.310 nan 0.000 0.458 3047 H N 3.396 122.531 119.070 0.109 0.000 2.759 3047 H HA 0.526 5.082 4.556 0.000 0.000 0.354 3047 H C 0.550 175.949 175.328 0.117 0.000 1.074 3047 H CA -0.470 55.638 56.048 0.101 0.000 1.226 3047 H CB 1.615 31.439 29.762 0.103 0.000 1.648 3047 H HN 0.753 nan 8.280 nan 0.000 0.529 3048 R N 0.463 121.041 120.500 0.130 0.000 3.750 3048 R HA -0.237 4.103 4.340 0.000 0.000 0.495 3048 R C 1.162 177.366 176.300 -0.159 0.000 0.241 3048 R CA 1.910 58.001 56.100 -0.015 0.000 1.551 3048 R CB -0.705 29.593 30.300 -0.003 0.000 0.956 3048 R HN 0.767 nan 8.270 nan 0.000 0.584 3049 E N 1.958 121.886 120.200 -0.453 0.000 2.494 3049 E HA -0.013 4.337 4.350 0.000 0.000 0.193 3049 E C -0.166 176.161 176.600 -0.456 0.000 1.074 3049 E CA 0.728 56.842 56.400 -0.477 0.000 0.867 3049 E CB 0.029 29.406 29.700 -0.538 0.000 0.924 3049 E HN 0.366 nan 8.360 nan 0.000 0.502 3050 F N 1.569 121.555 119.950 0.060 0.000 2.293 3050 F HA 0.296 4.823 4.527 0.000 0.000 0.370 3050 F C 0.228 176.079 175.800 0.085 0.000 1.090 3050 F CA -0.723 57.324 58.000 0.078 0.000 1.133 3050 F CB 1.476 40.535 39.000 0.099 0.000 1.360 3050 F HN -0.313 nan 8.300 nan 0.000 0.489 3051 T N 1.773 116.460 114.554 0.222 0.000 2.795 3051 T HA 0.429 4.779 4.350 0.000 0.000 0.282 3051 T C -0.079 174.773 174.700 0.253 0.000 0.980 3051 T CA -0.432 61.790 62.100 0.203 0.000 1.012 3051 T CB 1.279 70.253 68.868 0.176 0.000 0.936 3051 T HN 0.368 nan 8.240 nan 0.000 0.457 3052 T N 3.610 118.309 114.554 0.242 0.000 2.840 3052 T HA 0.443 4.793 4.350 0.000 0.000 0.287 3052 T C -1.162 173.686 174.700 0.247 0.000 0.991 3052 T CA -0.574 61.664 62.100 0.230 0.000 0.964 3052 T CB 0.538 69.493 68.868 0.145 0.000 0.954 3052 T HN 0.442 nan 8.240 nan 0.000 0.438 3053 W N 2.097 123.414 121.300 0.029 0.000 2.706 3053 W HA 0.666 5.326 4.660 0.000 0.000 0.346 3053 W C 0.271 176.797 176.519 0.012 0.000 1.071 3053 W CA -1.094 56.261 57.345 0.016 0.000 1.206 3053 W CB 1.180 30.647 29.460 0.011 0.000 1.413 3053 W HN 0.352 nan 8.180 nan 0.000 0.542 3054 R N 1.656 122.276 120.500 0.201 0.000 2.589 3054 R HA 0.863 5.203 4.340 0.000 0.000 0.293 3054 R C -0.679 175.710 176.300 0.147 0.000 0.963 3054 R CA -0.336 55.838 56.100 0.124 0.000 0.905 3054 R CB 1.447 31.775 30.300 0.047 0.000 1.144 3054 R HN 0.653 nan 8.270 nan 0.000 0.459 3055 A N 2.752 125.635 122.820 0.105 0.000 2.507 3055 A HA 0.548 4.868 4.320 0.000 0.000 0.284 3055 A C -1.445 176.167 177.584 0.047 0.000 1.281 3055 A CA -0.682 51.408 52.037 0.089 0.000 0.744 3055 A CB 1.680 20.734 19.000 0.090 0.000 1.332 3055 A HN 0.715 nan 8.150 nan 0.000 0.454 3056 E N -0.618 119.603 120.200 0.036 0.000 2.248 3056 E HA 0.538 4.888 4.350 0.000 0.000 0.267 3056 E C -2.143 174.463 176.600 0.011 0.000 0.877 3056 E CA -0.640 55.771 56.400 0.019 0.000 0.759 3056 E CB 2.253 31.963 29.700 0.016 0.000 1.182 3056 E HN 0.359 nan 8.360 nan 0.000 0.418 3057 L N 3.853 125.078 121.223 0.002 0.000 2.404 3057 L HA 0.310 4.650 4.340 0.000 0.000 0.272 3057 L C -1.214 175.652 176.870 -0.006 0.000 0.980 3057 L CA -0.206 54.632 54.840 -0.004 0.000 0.836 3057 L CB 1.185 43.239 42.059 -0.008 0.000 1.238 3057 L HN 0.514 nan 8.230 nan 0.000 0.408 3058 D N 4.497 124.894 120.400 -0.006 0.000 2.686 3058 D HA -0.181 4.459 4.640 0.000 0.000 0.235 3058 D C 1.248 177.546 176.300 -0.005 0.000 1.160 3058 D CA 1.639 55.635 54.000 -0.006 0.000 0.645 3058 D CB -1.049 39.746 40.800 -0.009 0.000 1.039 3058 D HN 1.163 nan 8.370 nan 0.000 0.423 3059 G N -1.232 107.567 108.800 -0.002 0.000 2.212 3059 G HA2 -0.363 3.597 3.960 0.000 0.000 0.266 3059 G HA3 -0.363 3.597 3.960 0.000 0.000 0.266 3059 G C 0.273 175.172 174.900 -0.002 0.000 0.978 3059 G CA 0.716 45.815 45.100 -0.001 0.000 0.632 3059 G HN 0.446 nan 8.290 nan 0.000 0.537 3060 K N 1.435 121.832 120.400 -0.004 0.000 2.159 3060 K HA 0.461 4.781 4.320 0.000 0.000 0.266 3060 K C -2.643 173.954 176.600 -0.005 0.000 0.975 3060 K CA -1.973 54.310 56.287 -0.006 0.000 0.865 3060 K CB 2.393 34.886 32.500 -0.011 0.000 1.087 3060 K HN 0.114 nan 8.250 nan 0.000 0.446 3061 P HA 0.126 nan 4.420 nan 0.000 0.271 3061 P C -0.507 176.788 177.300 -0.007 0.000 1.216 3061 P CA -0.259 62.840 63.100 -0.001 0.000 0.771 3061 P CB 0.817 32.516 31.700 -0.003 0.000 0.864 3062 V N 4.630 124.546 119.914 0.002 0.000 2.841 3062 V HA 0.358 4.478 4.120 0.000 0.000 0.310 3062 V C 0.075 176.178 176.094 0.015 0.000 1.090 3062 V CA -0.807 61.490 62.300 -0.005 0.000 0.930 3062 V CB 2.522 34.342 31.823 -0.004 0.000 1.014 3062 V HN 0.399 nan 8.190 nan 0.000 0.425 3063 I N 3.807 124.379 120.570 0.002 0.000 2.392 3063 I HA 0.509 4.679 4.170 0.000 0.000 0.295 3063 I C -0.290 175.858 176.117 0.052 0.000 0.985 3063 I CA -0.483 60.838 61.300 0.035 0.000 1.221 3063 I CB 1.911 39.920 38.000 0.015 0.000 1.366 3063 I HN 0.254 nan 8.210 nan 0.000 0.467 3064 V N 5.454 125.430 119.914 0.103 0.000 2.448 3064 V HA 0.434 4.554 4.120 0.000 0.000 0.295 3064 V C -0.413 175.767 176.094 0.144 0.000 1.025 3064 V CA -0.488 61.873 62.300 0.101 0.000 0.859 3064 V CB 2.020 33.888 31.823 0.075 0.000 0.988 3064 V HN 0.894 nan 8.190 nan 0.000 0.431 3065 C N 5.031 124.412 119.300 0.135 0.000 2.607 3065 C HA 0.669 5.129 4.460 0.000 0.000 0.350 3065 C C 0.424 175.517 174.990 0.172 0.000 1.101 3065 C CA -0.447 58.673 59.018 0.170 0.000 1.282 3065 C CB 1.004 28.847 27.740 0.171 0.000 1.825 3065 C HN 1.039 nan 8.230 nan 0.000 0.460 3066 S N 3.351 119.159 115.700 0.181 0.000 2.580 3066 S HA 0.397 4.867 4.470 0.000 0.000 0.274 3066 S C 0.907 175.643 174.600 0.225 0.000 1.329 3066 S CA 0.383 58.671 58.200 0.147 0.000 1.036 3066 S CB 1.357 64.607 63.200 0.083 0.000 0.919 3066 S HN 1.038 nan 8.310 nan 0.000 0.515 3067 T N -0.899 113.748 114.554 0.155 0.000 3.014 3067 T HA 0.518 4.868 4.350 0.000 0.000 0.250 3067 T C 1.236 175.976 174.700 0.067 0.000 1.060 3067 T CA 0.295 62.517 62.100 0.203 0.000 1.040 3067 T CB -0.904 68.040 68.868 0.126 0.000 0.971 3067 T HN 1.844 nan 8.240 nan 0.000 0.497 3068 G N 1.594 110.367 108.800 -0.044 0.000 2.698 3068 G HA2 -0.142 3.818 3.960 0.000 0.000 0.233 3068 G HA3 -0.142 3.818 3.960 0.000 0.000 0.233 3068 G C -0.615 174.259 174.900 -0.044 0.000 1.352 3068 G CA -0.371 44.664 45.100 -0.108 0.000 0.879 3068 G HN 0.638 nan 8.290 nan 0.000 0.567 3069 I N 2.151 122.689 120.570 -0.053 0.000 2.331 3069 I HA 0.587 4.758 4.170 0.000 0.000 0.292 3069 I C 0.968 177.079 176.117 -0.010 0.000 0.998 3069 I CA 1.033 62.317 61.300 -0.026 0.000 1.267 3069 I CB 1.007 38.983 38.000 -0.040 0.000 1.386 3069 I HN 2.048 nan 8.210 nan 0.000 0.476 3070 G N 3.748 112.552 108.800 0.006 0.000 2.619 3070 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 3070 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 3070 G C 0.517 175.425 174.900 0.014 0.000 1.256 3070 G CA -0.461 44.645 45.100 0.011 0.000 0.826 3070 G HN 0.934 nan 8.290 nan 0.000 0.619 3071 G N 0.397 109.203 108.800 0.010 0.000 2.459 3071 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 3071 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 3071 G C 0.171 175.081 174.900 0.016 0.000 1.183 3071 G CA 2.154 47.260 45.100 0.009 0.000 0.776 3071 G HN 0.705 nan 8.290 nan 0.000 0.552 3072 P HA -0.174 nan 4.420 nan 0.000 0.214 3072 P C 2.484 179.814 177.300 0.051 0.000 1.169 3072 P CA 2.659 65.766 63.100 0.012 0.000 0.908 3072 P CB -0.284 31.416 31.700 -0.000 0.000 0.791 3073 S N -2.165 113.580 115.700 0.074 0.000 2.402 3073 S HA -0.116 4.354 4.470 0.000 0.000 0.229 3073 S C 1.924 176.660 174.600 0.227 0.000 1.021 3073 S CA 1.756 60.071 58.200 0.192 0.000 0.974 3073 S CB -1.957 61.319 63.200 0.125 0.000 0.800 3073 S HN 0.111 nan 8.310 nan 0.000 0.484 3074 T N 3.133 117.757 114.554 0.116 0.000 2.720 3074 T HA -0.152 4.198 4.350 0.000 0.000 0.268 3074 T C 2.341 177.039 174.700 -0.003 0.000 1.037 3074 T CA 1.947 64.084 62.100 0.062 0.000 1.144 3074 T CB -0.807 68.068 68.868 0.012 0.000 0.864 3074 T HN 0.783 nan 8.240 nan 0.000 0.444 3075 S N 1.362 117.069 115.700 0.012 0.000 2.382 3075 S HA -0.065 4.405 4.470 0.000 0.000 0.228 3075 S C 2.094 176.699 174.600 0.008 0.000 1.027 3075 S CA 0.897 59.110 58.200 0.023 0.000 0.991 3075 S CB -0.794 62.507 63.200 0.169 0.000 0.823 3075 S HN 0.528 nan 8.310 nan 0.000 0.469 3076 I N 2.240 122.802 120.570 -0.014 0.000 2.142 3076 I HA -0.132 4.038 4.170 0.000 0.000 0.240 3076 I C 3.151 179.142 176.117 -0.210 0.000 1.078 3076 I CA 1.233 62.459 61.300 -0.123 0.000 1.343 3076 I CB -0.759 37.084 38.000 -0.262 0.000 1.046 3076 I HN 0.456 nan 8.210 nan 0.000 0.405 3077 A N 0.452 123.134 122.820 -0.230 0.000 1.877 3077 A HA -0.144 4.176 4.320 0.000 0.000 0.216 3077 A C 2.425 179.964 177.584 -0.077 0.000 1.186 3077 A CA 1.772 53.686 52.037 -0.205 0.000 0.620 3077 A CB -0.983 18.013 19.000 -0.007 0.000 0.822 3077 A HN 0.239 nan 8.150 nan 0.000 0.443 3078 V N 0.242 120.070 119.914 -0.144 0.000 2.295 3078 V HA -0.253 3.867 4.120 0.000 0.000 0.246 3078 V C 2.625 178.611 176.094 -0.180 0.000 1.049 3078 V CA 2.463 64.558 62.300 -0.342 0.000 1.024 3078 V CB -0.794 30.637 31.823 -0.653 0.000 0.648 3078 V HN 0.762 nan 8.190 nan 0.000 0.447 3079 E N 0.953 121.086 120.200 -0.112 0.000 2.058 3079 E HA -0.249 4.101 4.350 0.000 0.000 0.194 3079 E C 2.075 178.693 176.600 0.030 0.000 0.997 3079 E CA 2.086 58.475 56.400 -0.018 0.000 0.801 3079 E CB -0.287 29.437 29.700 0.040 0.000 0.746 3079 E HN 0.700 nan 8.360 nan 0.000 0.450 3080 E N -0.108 120.101 120.200 0.014 0.000 2.112 3080 E HA -0.066 4.284 4.350 0.000 0.000 0.190 3080 E C 2.317 178.954 176.600 0.061 0.000 0.979 3080 E CA 0.796 57.214 56.400 0.031 0.000 0.814 3080 E CB -0.133 29.566 29.700 -0.001 0.000 0.762 3080 E HN 0.285 nan 8.360 nan 0.000 0.460 3081 L N 0.811 122.094 121.223 0.100 0.000 2.079 3081 L HA -0.208 4.132 4.340 0.000 0.000 0.210 3081 L C 2.555 179.542 176.870 0.194 0.000 1.081 3081 L CA 1.048 55.991 54.840 0.171 0.000 0.752 3081 L CB -0.425 41.828 42.059 0.324 0.000 0.896 3081 L HN 0.162 nan 8.230 nan 0.000 0.433 3082 A N -0.763 122.205 122.820 0.246 0.000 1.930 3082 A HA -0.213 4.107 4.320 0.000 0.000 0.217 3082 A C 2.197 179.846 177.584 0.110 0.000 1.175 3082 A CA 1.195 53.363 52.037 0.217 0.000 0.627 3082 A CB -0.372 18.740 19.000 0.187 0.000 0.815 3082 A HN 0.447 nan 8.150 nan 0.000 0.443 3083 Q N -0.543 119.307 119.800 0.084 0.000 2.170 3083 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 3083 Q C 1.491 177.519 176.000 0.047 0.000 0.976 3083 Q CA 1.192 57.029 55.803 0.058 0.000 0.858 3083 Q CB -0.256 28.513 28.738 0.052 0.000 0.907 3083 Q HN 0.670 nan 8.270 nan 0.000 0.433 3084 L N -1.229 120.024 121.223 0.049 0.000 2.591 3084 L HA 0.159 4.499 4.340 0.000 0.000 0.228 3084 L C 1.083 177.966 176.870 0.022 0.000 1.133 3084 L CA 0.445 55.305 54.840 0.032 0.000 0.880 3084 L CB 0.248 42.325 42.059 0.031 0.000 1.033 3084 L HN 0.397 nan 8.230 nan 0.000 0.450 3085 G N -0.295 108.521 108.800 0.027 0.000 2.184 3085 G HA2 -0.188 3.772 3.960 0.000 0.000 0.206 3085 G HA3 -0.188 3.772 3.960 0.000 0.000 0.206 3085 G C 0.233 175.121 174.900 -0.020 0.000 0.995 3085 G CA -0.689 44.417 45.100 0.009 0.000 0.651 3085 G HN 0.067 nan 8.290 nan 0.000 0.511 3086 I N 0.912 121.460 120.570 -0.038 0.000 2.648 3086 I HA 0.297 4.467 4.170 0.000 0.000 0.284 3086 I C 1.348 177.379 176.117 -0.143 0.000 1.153 3086 I CA 0.388 61.578 61.300 -0.182 0.000 1.426 3086 I CB 0.899 38.686 38.000 -0.354 0.000 1.381 3086 I HN 0.115 nan 8.210 nan 0.000 0.571 3087 R N 2.709 123.084 120.500 -0.208 0.000 2.556 3087 R HA 0.189 4.529 4.340 0.000 0.000 0.276 3087 R C -0.309 175.943 176.300 -0.080 0.000 0.931 3087 R CA 0.161 56.228 56.100 -0.056 0.000 1.061 3087 R CB 0.642 30.931 30.300 -0.018 0.000 1.432 3087 R HN 0.547 nan 8.270 nan 0.000 0.547 3088 T N 1.260 115.633 114.554 -0.301 0.000 2.881 3088 T HA 0.559 4.909 4.350 0.000 0.000 0.291 3088 T C -1.034 173.411 174.700 -0.424 0.000 0.990 3088 T CA -0.278 61.702 62.100 -0.201 0.000 0.976 3088 T CB 1.180 69.981 68.868 -0.112 0.000 0.970 3088 T HN -0.150 nan 8.240 nan 0.000 0.438 3089 F N 2.961 122.909 119.950 -0.003 0.000 2.427 3089 F HA 0.534 5.061 4.527 -0.000 0.000 0.348 3089 F C -0.152 175.646 175.800 -0.002 0.000 1.125 3089 F CA -1.012 56.986 58.000 -0.003 0.000 0.989 3089 F CB 1.188 40.181 39.000 -0.010 0.000 1.165 3089 F HN 0.223 nan 8.300 nan 0.000 0.442 3090 L N 4.249 125.545 121.223 0.122 0.000 2.294 3090 L HA 0.518 4.858 4.340 0.000 0.000 0.283 3090 L C -0.066 176.853 176.870 0.083 0.000 1.015 3090 L CA -0.904 53.983 54.840 0.078 0.000 0.831 3090 L CB 1.372 43.448 42.059 0.029 0.000 1.217 3090 L HN 0.466 nan 8.230 nan 0.000 0.420 3091 R N 3.530 124.076 120.500 0.076 0.000 2.267 3091 R HA 0.430 4.770 4.340 0.000 0.000 0.319 3091 R C -0.950 175.374 176.300 0.040 0.000 1.067 3091 R CA -0.162 55.975 56.100 0.060 0.000 0.936 3091 R CB 0.645 30.974 30.300 0.048 0.000 1.006 3091 R HN 0.513 nan 8.270 nan 0.000 0.452 3092 I N 3.914 124.506 120.570 0.036 0.000 2.406 3092 I HA 0.732 4.902 4.170 0.000 0.000 0.290 3092 I C -0.458 175.673 176.117 0.023 0.000 0.999 3092 I CA -0.019 61.296 61.300 0.025 0.000 1.124 3092 I CB 1.756 39.766 38.000 0.016 0.000 1.289 3092 I HN 0.720 nan 8.210 nan 0.000 0.441 3093 G N 4.057 112.870 108.800 0.022 0.000 2.766 3093 G HA2 0.698 4.658 3.960 0.000 0.000 0.288 3093 G HA3 0.698 4.658 3.960 0.000 0.000 0.288 3093 G C -1.178 173.735 174.900 0.022 0.000 1.408 3093 G CA -0.378 44.735 45.100 0.022 0.000 0.852 3093 G HN 0.652 nan 8.290 nan 0.000 0.487 3094 T N -2.638 111.929 114.554 0.022 0.000 2.918 3094 T HA 0.779 5.129 4.350 0.000 0.000 0.286 3094 T C -0.250 174.468 174.700 0.030 0.000 1.026 3094 T CA -0.574 61.540 62.100 0.023 0.000 1.031 3094 T CB 2.099 70.980 68.868 0.020 0.000 1.046 3094 T HN 0.946 nan 8.240 nan 0.000 0.479 3095 T N -0.480 114.090 114.554 0.027 0.000 2.762 3095 T HA 0.693 5.043 4.350 0.000 0.000 0.301 3095 T C -0.992 173.720 174.700 0.021 0.000 1.299 3095 T CA -0.392 61.725 62.100 0.030 0.000 1.005 3095 T CB 1.359 70.240 68.868 0.021 0.000 1.377 3095 T HN 1.198 nan 8.240 nan 0.000 0.504 3096 G N 1.090 109.902 108.800 0.020 0.000 2.502 3096 G HA2 0.673 4.633 3.960 0.000 0.000 0.311 3096 G HA3 0.673 4.633 3.960 0.000 0.000 0.311 3096 G C -0.128 174.769 174.900 -0.005 0.000 1.270 3096 G CA -0.128 44.976 45.100 0.008 0.000 0.948 3096 G HN 0.958 nan 8.290 nan 0.000 0.487 3097 A N 2.179 124.976 122.820 -0.038 0.000 2.407 3097 A HA 0.521 4.841 4.320 0.000 0.000 0.248 3097 A C 1.148 178.690 177.584 -0.069 0.000 1.082 3097 A CA -0.318 51.669 52.037 -0.083 0.000 0.785 3097 A CB 0.177 19.097 19.000 -0.134 0.000 1.020 3097 A HN 1.306 nan 8.150 nan 0.000 0.489 3098 I N -2.068 118.446 120.570 -0.095 0.000 4.025 3098 I HA 0.241 4.411 4.170 0.000 0.000 0.336 3098 I C -0.157 175.915 176.117 -0.074 0.000 1.390 3098 I CA -0.292 60.973 61.300 -0.058 0.000 1.099 3098 I CB 0.151 38.116 38.000 -0.059 0.000 1.049 3098 I HN 0.337 nan 8.210 nan 0.000 0.394 3099 Q N 2.669 122.379 119.800 -0.149 0.000 2.282 3099 Q HA 0.383 4.723 4.340 0.000 0.000 0.260 3099 Q C -1.826 174.055 176.000 -0.198 0.000 0.964 3099 Q CA -2.042 53.657 55.803 -0.174 0.000 0.880 3099 Q CB 2.047 30.586 28.738 -0.332 0.000 1.286 3099 Q HN 0.028 nan 8.270 nan 0.000 0.445 3100 P HA -0.170 nan 4.420 nan 0.000 0.220 3100 P C 0.856 178.134 177.300 -0.037 0.000 1.148 3100 P CA 1.483 64.563 63.100 -0.033 0.000 0.803 3100 P CB 0.080 31.796 31.700 0.027 0.000 0.782 3101 H N -0.966 118.070 119.070 -0.058 0.000 2.547 3101 H HA 0.163 4.720 4.556 0.000 0.000 0.272 3101 H C 0.696 175.976 175.328 -0.079 0.000 0.989 3101 H CA -0.119 55.901 56.048 -0.047 0.000 1.214 3101 H CB -0.749 28.995 29.762 -0.029 0.000 1.389 3101 H HN 0.135 nan 8.280 nan 0.000 0.577 3102 I N 2.806 123.035 120.570 -0.570 0.000 2.352 3102 I HA 0.078 4.248 4.170 0.000 0.000 0.290 3102 I C -0.280 175.745 176.117 -0.153 0.000 1.036 3102 I CA -0.204 60.827 61.300 -0.448 0.000 1.336 3102 I CB 0.799 38.424 38.000 -0.625 0.000 1.407 3102 I HN 0.141 nan 8.210 nan 0.000 0.497 3103 N N 4.181 122.866 118.700 -0.025 0.000 2.472 3103 N HA 0.381 5.121 4.740 0.000 0.000 0.289 3103 N C -0.799 174.703 175.510 -0.013 0.000 1.156 3103 N CA -0.820 52.223 53.050 -0.011 0.000 0.940 3103 N CB 1.814 40.311 38.487 0.016 0.000 1.200 3103 N HN 0.217 nan 8.380 nan 0.000 0.511 3104 V N 1.343 121.246 119.914 -0.019 0.000 2.617 3104 V HA 0.169 4.289 4.120 0.000 0.000 0.304 3104 V C 1.383 177.457 176.094 -0.033 0.000 1.040 3104 V CA 1.704 63.991 62.300 -0.022 0.000 1.149 3104 V CB 0.065 31.877 31.823 -0.018 0.000 0.914 3104 V HN 1.086 nan 8.190 nan 0.000 0.487 3105 G N 3.895 112.667 108.800 -0.047 0.000 2.259 3105 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 3105 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 3105 G C -0.033 174.802 174.900 -0.108 0.000 1.001 3105 G CA 0.010 45.050 45.100 -0.098 0.000 0.627 3105 G HN 0.668 nan 8.290 nan 0.000 0.501 3106 D N -0.004 120.378 120.400 -0.029 0.000 2.371 3106 D HA 0.536 5.176 4.640 0.000 0.000 0.242 3106 D C 0.376 176.697 176.300 0.035 0.000 1.218 3106 D CA 0.109 54.123 54.000 0.023 0.000 0.945 3106 D CB 1.642 42.533 40.800 0.151 0.000 1.137 3106 D HN 0.239 nan 8.370 nan 0.000 0.464 3107 V N 1.326 121.276 119.914 0.060 0.000 2.604 3107 V HA 0.385 4.505 4.120 0.000 0.000 0.305 3107 V C -0.379 175.764 176.094 0.082 0.000 1.043 3107 V CA -0.739 61.600 62.300 0.065 0.000 0.888 3107 V CB 1.542 33.412 31.823 0.079 0.000 0.995 3107 V HN 0.275 nan 8.190 nan 0.000 0.429 3108 L N 5.231 126.495 121.223 0.069 0.000 2.333 3108 L HA 0.668 5.008 4.340 0.000 0.000 0.280 3108 L C -0.755 176.140 176.870 0.043 0.000 1.004 3108 L CA -0.826 54.056 54.840 0.069 0.000 0.820 3108 L CB 1.914 44.002 42.059 0.048 0.000 1.247 3108 L HN 0.303 nan 8.230 nan 0.000 0.416 3109 V N 1.758 121.696 119.914 0.041 0.000 2.398 3109 V HA 0.327 4.447 4.120 0.000 0.000 0.286 3109 V C 0.279 176.387 176.094 0.023 0.000 1.026 3109 V CA -0.356 61.957 62.300 0.022 0.000 0.868 3109 V CB 1.800 33.629 31.823 0.009 0.000 0.982 3109 V HN 0.732 nan 8.190 nan 0.000 0.443 3110 T N 3.414 117.977 114.554 0.015 0.000 2.743 3110 T HA 0.211 4.561 4.350 0.000 0.000 0.293 3110 T C 1.290 175.999 174.700 0.016 0.000 0.945 3110 T CA 0.114 62.221 62.100 0.011 0.000 1.030 3110 T CB 1.180 70.050 68.868 0.004 0.000 0.912 3110 T HN 0.965 nan 8.240 nan 0.000 0.483 3111 T N 0.708 115.274 114.554 0.020 0.000 3.014 3111 T HA 0.490 4.840 4.350 0.000 0.000 0.263 3111 T C 0.707 175.424 174.700 0.028 0.000 1.078 3111 T CA 0.236 62.355 62.100 0.032 0.000 1.135 3111 T CB 0.168 69.060 68.868 0.040 0.000 0.895 3111 T HN 0.770 nan 8.240 nan 0.000 0.480 3112 A N -0.038 122.789 122.820 0.012 0.000 2.583 3112 A HA 0.637 4.957 4.320 0.000 0.000 0.292 3112 A C -1.085 176.487 177.584 -0.018 0.000 1.045 3112 A CA -0.876 51.165 52.037 0.006 0.000 0.672 3112 A CB 0.903 19.906 19.000 0.006 0.000 1.283 3112 A HN 0.181 nan 8.150 nan 0.000 0.419 3113 S N -0.210 115.477 115.700 -0.021 0.000 2.532 3113 S HA 0.610 5.080 4.470 0.000 0.000 0.301 3113 S C -0.256 174.294 174.600 -0.082 0.000 1.083 3113 S CA -0.592 57.573 58.200 -0.058 0.000 1.025 3113 S CB 1.688 64.864 63.200 -0.040 0.000 1.056 3113 S HN 0.980 nan 8.310 nan 0.000 0.494 3114 V N 3.187 122.994 119.914 -0.178 0.000 2.521 3114 V HA 0.162 4.282 4.120 0.000 0.000 0.286 3114 V C 0.583 176.591 176.094 -0.144 0.000 1.034 3114 V CA 0.055 62.208 62.300 -0.246 0.000 1.045 3114 V CB -0.153 31.310 31.823 -0.599 0.000 0.974 3114 V HN 0.697 nan 8.190 nan 0.000 0.480 3115 R N 5.379 125.851 120.500 -0.046 0.000 2.593 3115 R HA 0.349 4.689 4.340 0.000 0.000 0.282 3115 R C -0.030 176.318 176.300 0.080 0.000 1.300 3115 R CA -0.167 55.951 56.100 0.029 0.000 1.221 3115 R CB 0.131 30.473 30.300 0.069 0.000 1.157 3115 R HN 0.669 nan 8.270 nan 0.000 0.555 3116 L N 2.388 123.667 121.223 0.094 0.000 2.912 3116 L HA 0.148 4.488 4.340 0.000 0.000 0.240 3116 L C 0.206 177.184 176.870 0.180 0.000 1.262 3116 L CA -0.233 54.737 54.840 0.216 0.000 1.058 3116 L CB -0.657 41.578 42.059 0.293 0.000 1.383 3116 L HN 0.528 nan 8.230 nan 0.000 0.512 3117 D N -1.399 119.074 120.400 0.121 0.000 2.525 3117 D HA 0.310 4.950 4.640 0.000 0.000 0.249 3117 D C 0.733 177.080 176.300 0.078 0.000 1.072 3117 D CA -0.362 53.688 54.000 0.083 0.000 1.067 3117 D CB 1.904 42.734 40.800 0.050 0.000 1.282 3117 D HN -0.073 nan 8.370 nan 0.000 0.587 3118 G N -1.116 107.704 108.800 0.033 0.000 2.724 3118 G HA2 0.231 4.191 3.960 0.000 0.000 0.205 3118 G HA3 0.231 4.191 3.960 0.000 0.000 0.205 3118 G C 1.285 176.126 174.900 -0.098 0.000 1.112 3118 G CA 0.627 45.730 45.100 0.006 0.000 0.793 3118 G HN 0.607 nan 8.290 nan 0.000 0.526 3119 A N 1.809 124.546 122.820 -0.138 0.000 1.930 3119 A HA -0.003 4.317 4.320 0.000 0.000 0.217 3119 A C 2.697 180.315 177.584 0.057 0.000 1.175 3119 A CA 2.399 54.307 52.037 -0.215 0.000 0.627 3119 A CB -0.745 18.213 19.000 -0.069 0.000 0.815 3119 A HN 0.705 nan 8.150 nan 0.000 0.443 3120 S N 0.456 116.234 115.700 0.130 0.000 2.387 3120 S HA -0.169 4.301 4.470 0.000 0.000 0.230 3120 S C 1.750 176.475 174.600 0.209 0.000 1.035 3120 S CA 1.598 59.925 58.200 0.212 0.000 1.014 3120 S CB -0.873 62.402 63.200 0.125 0.000 0.836 3120 S HN 0.445 nan 8.310 nan 0.000 0.466 3121 L N 0.859 122.181 121.223 0.165 0.000 2.353 3121 L HA -0.072 4.268 4.340 0.000 0.000 0.220 3121 L C 2.470 179.429 176.870 0.149 0.000 1.133 3121 L CA 1.294 56.229 54.840 0.159 0.000 0.798 3121 L CB -0.767 41.395 42.059 0.171 0.000 0.922 3121 L HN 0.514 nan 8.230 nan 0.000 0.445 3122 H N -1.993 116.996 119.070 -0.136 0.000 2.551 3122 H HA 0.004 4.560 4.556 0.000 0.000 0.266 3122 H C 1.396 176.334 175.328 -0.651 0.000 0.977 3122 H CA 0.540 56.359 56.048 -0.383 0.000 1.163 3122 H CB 0.413 29.887 29.762 -0.480 0.000 1.381 3122 H HN 0.328 nan 8.280 nan 0.000 0.581 3123 F N -0.120 119.849 119.950 0.031 0.000 2.592 3123 F HA 0.407 4.934 4.527 0.000 0.000 0.280 3123 F C 0.945 176.647 175.800 -0.163 0.000 1.083 3123 F CA 0.081 58.037 58.000 -0.073 0.000 1.365 3123 F CB 0.832 39.771 39.000 -0.101 0.000 1.100 3123 F HN -0.055 nan 8.300 nan 0.000 0.633 3124 A N 0.274 123.094 122.820 -0.001 0.000 2.574 3124 A HA 0.649 4.969 4.320 0.000 0.000 0.297 3124 A C -2.747 174.841 177.584 0.007 0.000 1.062 3124 A CA -1.501 50.461 52.037 -0.124 0.000 0.686 3124 A CB 0.675 19.366 19.000 -0.516 0.000 1.285 3124 A HN -0.169 nan 8.150 nan 0.000 0.403 3125 P HA 0.102 nan 4.420 nan 0.000 0.270 3125 P C 0.900 178.277 177.300 0.129 0.000 1.223 3125 P CA -0.322 62.824 63.100 0.078 0.000 0.785 3125 P CB 0.642 32.386 31.700 0.075 0.000 0.923 3126 L N 1.906 123.196 121.223 0.110 0.000 2.081 3126 L HA -0.216 4.124 4.340 0.000 0.000 0.212 3126 L C 2.271 179.225 176.870 0.140 0.000 1.080 3126 L CA 1.982 56.895 54.840 0.120 0.000 0.754 3126 L CB -1.406 40.710 42.059 0.095 0.000 0.893 3126 L HN 0.488 nan 8.230 nan 0.000 0.433 3127 E N -0.983 119.296 120.200 0.131 0.000 2.331 3127 E HA -0.275 4.075 4.350 0.000 0.000 0.199 3127 E C 0.850 177.537 176.600 0.144 0.000 1.008 3127 E CA 0.306 56.775 56.400 0.115 0.000 0.843 3127 E CB -0.880 28.874 29.700 0.090 0.000 0.761 3127 E HN 0.476 nan 8.360 nan 0.000 0.507 3128 F N 4.119 124.092 119.950 0.040 0.000 2.456 3128 F HA 0.224 4.751 4.527 0.000 0.000 0.358 3128 F C -1.997 173.824 175.800 0.035 0.000 1.095 3128 F CA -2.663 55.359 58.000 0.038 0.000 1.216 3128 F CB 0.794 39.822 39.000 0.047 0.000 1.125 3128 F HN -0.177 nan 8.300 nan 0.000 0.549 3129 P HA 0.096 nan 4.420 nan 0.000 0.276 3129 P C -1.120 176.265 177.300 0.142 0.000 1.235 3129 P CA -0.311 62.765 63.100 -0.040 0.000 0.772 3129 P CB 1.220 32.810 31.700 -0.183 0.000 0.871 3130 A N 4.223 127.130 122.820 0.144 0.000 3.026 3130 A HA 0.240 4.560 4.320 0.000 0.000 0.272 3130 A C 0.295 177.927 177.584 0.080 0.000 1.782 3130 A CA -0.264 51.855 52.037 0.137 0.000 1.451 3130 A CB -0.960 18.090 19.000 0.084 0.000 1.081 3130 A HN 0.478 nan 8.150 nan 0.000 0.611 3131 V N 1.952 121.920 119.914 0.089 0.000 2.532 3131 V HA 0.707 4.827 4.120 0.000 0.000 0.295 3131 V C 0.628 176.764 176.094 0.071 0.000 1.041 3131 V CA -0.197 62.135 62.300 0.053 0.000 0.926 3131 V CB 1.428 33.259 31.823 0.013 0.000 0.992 3131 V HN 0.927 nan 8.190 nan 0.000 0.457 3132 A N 4.850 127.707 122.820 0.061 0.000 2.332 3132 A HA 0.346 4.666 4.320 0.000 0.000 0.258 3132 A C 0.242 177.879 177.584 0.088 0.000 1.087 3132 A CA -0.332 51.744 52.037 0.065 0.000 0.802 3132 A CB 0.249 19.277 19.000 0.047 0.000 1.042 3132 A HN 0.970 nan 8.150 nan 0.000 0.489 3133 D N 0.398 120.851 120.400 0.088 0.000 2.414 3133 D HA -0.004 4.636 4.640 0.000 0.000 0.242 3133 D C 0.519 176.896 176.300 0.128 0.000 1.129 3133 D CA -0.103 53.964 54.000 0.112 0.000 0.885 3133 D CB 0.468 41.325 40.800 0.096 0.000 1.198 3133 D HN 0.450 nan 8.370 nan 0.000 0.437 3134 F N 3.254 123.215 119.950 0.019 0.000 2.259 3134 F HA -0.050 4.477 4.527 0.000 0.000 0.298 3134 F C 2.029 177.836 175.800 0.013 0.000 1.088 3134 F CA 1.038 59.046 58.000 0.013 0.000 1.358 3134 F CB 0.260 39.266 39.000 0.009 0.000 1.040 3134 F HN 0.496 nan 8.300 nan 0.000 0.505 3135 E N -0.443 119.758 120.200 0.002 0.000 2.072 3135 E HA -0.208 4.142 4.350 0.000 0.000 0.191 3135 E C 2.334 178.857 176.600 -0.127 0.000 0.985 3135 E CA 1.472 57.816 56.400 -0.093 0.000 0.801 3135 E CB -0.412 29.303 29.700 0.024 0.000 0.750 3135 E HN 0.446 nan 8.360 nan 0.000 0.452 3136 C N 0.405 119.668 119.300 -0.062 0.000 2.462 3136 C HA -0.105 4.355 4.460 0.000 0.000 0.278 3136 C C 2.879 177.817 174.990 -0.086 0.000 1.253 3136 C CA 1.140 60.129 59.018 -0.049 0.000 1.713 3136 C CB -0.970 26.771 27.740 0.002 0.000 2.049 3136 C HN 0.503 nan 8.230 nan 0.000 0.477 3137 T N 0.637 115.127 114.554 -0.106 0.000 2.684 3137 T HA -0.190 4.160 4.350 0.000 0.000 0.267 3137 T C 1.782 176.365 174.700 -0.196 0.000 1.036 3137 T CA 2.241 64.269 62.100 -0.121 0.000 1.148 3137 T CB -0.613 68.200 68.868 -0.092 0.000 0.863 3137 T HN 0.593 nan 8.240 nan 0.000 0.436 3138 T N 1.980 116.318 114.554 -0.359 0.000 2.652 3138 T HA -0.104 4.246 4.350 0.000 0.000 0.267 3138 T C 2.397 176.983 174.700 -0.189 0.000 1.039 3138 T CA 1.372 63.259 62.100 -0.355 0.000 1.153 3138 T CB -0.686 67.850 68.868 -0.553 0.000 0.863 3138 T HN 0.457 nan 8.240 nan 0.000 0.428 3139 A N 0.982 123.710 122.820 -0.153 0.000 1.917 3139 A HA -0.066 4.254 4.320 0.000 0.000 0.219 3139 A C 2.329 179.870 177.584 -0.073 0.000 1.182 3139 A CA 1.459 53.440 52.037 -0.093 0.000 0.633 3139 A CB -0.912 18.045 19.000 -0.072 0.000 0.819 3139 A HN 0.488 nan 8.150 nan 0.000 0.448 3140 L N -0.823 120.358 121.223 -0.070 0.000 2.027 3140 L HA -0.147 4.193 4.340 0.000 0.000 0.206 3140 L C 2.547 179.389 176.870 -0.046 0.000 1.074 3140 L CA 1.112 55.924 54.840 -0.047 0.000 0.745 3140 L CB -0.536 41.502 42.059 -0.035 0.000 0.898 3140 L HN 0.243 nan 8.230 nan 0.000 0.433 3141 V N -0.252 119.626 119.914 -0.060 0.000 2.407 3141 V HA -0.290 3.830 4.120 0.000 0.000 0.248 3141 V C 2.336 178.402 176.094 -0.048 0.000 1.055 3141 V CA 1.832 64.102 62.300 -0.050 0.000 1.049 3141 V CB -0.433 31.354 31.823 -0.060 0.000 0.662 3141 V HN 0.449 nan 8.190 nan 0.000 0.455 3142 E N -0.270 119.895 120.200 -0.059 0.000 2.112 3142 E HA -0.076 4.274 4.350 0.000 0.000 0.190 3142 E C 2.330 178.904 176.600 -0.042 0.000 0.979 3142 E CA 0.998 57.369 56.400 -0.049 0.000 0.814 3142 E CB -0.256 29.411 29.700 -0.055 0.000 0.762 3142 E HN 0.598 nan 8.360 nan 0.000 0.460 3143 A N 1.502 124.295 122.820 -0.044 0.000 1.877 3143 A HA -0.157 4.163 4.320 0.000 0.000 0.216 3143 A C 2.394 179.953 177.584 -0.042 0.000 1.186 3143 A CA 1.748 53.759 52.037 -0.043 0.000 0.620 3143 A CB -0.742 18.232 19.000 -0.043 0.000 0.822 3143 A HN 0.305 nan 8.150 nan 0.000 0.443 3144 A N -0.541 122.260 122.820 -0.033 0.000 1.883 3144 A HA -0.203 4.117 4.320 0.000 0.000 0.217 3144 A C 2.175 179.747 177.584 -0.019 0.000 1.186 3144 A CA 1.961 53.985 52.037 -0.020 0.000 0.624 3144 A CB -0.483 18.512 19.000 -0.008 0.000 0.822 3144 A HN 0.449 nan 8.150 nan 0.000 0.444 3145 K N -0.022 120.364 120.400 -0.024 0.000 2.147 3145 K HA -0.137 4.183 4.320 0.000 0.000 0.205 3145 K C 2.386 178.973 176.600 -0.022 0.000 1.049 3145 K CA 1.613 57.887 56.287 -0.021 0.000 0.936 3145 K CB -0.145 32.341 32.500 -0.023 0.000 0.722 3145 K HN 0.640 nan 8.250 nan 0.000 0.446 3146 S N 0.734 116.416 115.700 -0.030 0.000 2.414 3146 S HA -0.098 4.372 4.470 0.000 0.000 0.227 3146 S C 1.942 176.518 174.600 -0.039 0.000 1.022 3146 S CA 0.815 58.996 58.200 -0.032 0.000 0.958 3146 S CB -0.280 62.900 63.200 -0.034 0.000 0.797 3146 S HN 0.394 nan 8.310 nan 0.000 0.493 3147 I N -1.660 118.876 120.570 -0.056 0.000 3.228 3147 I HA 0.546 4.716 4.170 0.000 0.000 0.279 3147 I C 1.526 177.609 176.117 -0.056 0.000 1.221 3147 I CA 0.849 62.099 61.300 -0.084 0.000 1.458 3147 I CB 0.012 37.917 38.000 -0.158 0.000 1.105 3147 I HN 0.391 nan 8.210 nan 0.000 0.445 3148 G N 0.831 109.622 108.800 -0.014 0.000 2.168 3148 G HA2 -0.074 3.886 3.960 0.000 0.000 0.197 3148 G HA3 -0.074 3.886 3.960 0.000 0.000 0.197 3148 G C 0.495 175.448 174.900 0.089 0.000 0.997 3148 G CA -0.181 44.936 45.100 0.028 0.000 0.658 3148 G HN 0.890 nan 8.290 nan 0.000 0.513 3149 A N 0.613 123.525 122.820 0.155 0.000 2.507 3149 A HA 0.582 4.902 4.320 0.000 0.000 0.235 3149 A C 1.141 178.755 177.584 0.051 0.000 1.070 3149 A CA 1.393 53.567 52.037 0.227 0.000 0.768 3149 A CB 0.140 19.308 19.000 0.280 0.000 1.011 3149 A HN 1.884 nan 8.150 nan 0.000 0.502 3150 T N 0.821 115.372 114.554 -0.005 0.000 2.727 3150 T HA 0.498 4.848 4.350 0.000 0.000 0.295 3150 T C 0.027 174.635 174.700 -0.153 0.000 0.915 3150 T CA -0.058 61.993 62.100 -0.080 0.000 1.066 3150 T CB -0.247 68.578 68.868 -0.073 0.000 0.891 3150 T HN 0.563 nan 8.240 nan 0.000 0.516 3151 T N 4.534 118.959 114.554 -0.214 0.000 2.855 3151 T HA 0.447 4.797 4.350 0.000 0.000 0.281 3151 T C -0.828 173.652 174.700 -0.366 0.000 1.007 3151 T CA -0.630 61.356 62.100 -0.190 0.000 1.009 3151 T CB 0.821 69.643 68.868 -0.076 0.000 0.983 3151 T HN 0.779 nan 8.240 nan 0.000 0.455 3152 H N 0.056 119.143 119.070 0.028 0.000 2.529 3152 H HA 0.628 5.184 4.556 0.000 0.000 0.348 3152 H C -0.780 174.564 175.328 0.026 0.000 1.079 3152 H CA -0.701 55.371 56.048 0.040 0.000 1.198 3152 H CB 1.339 31.128 29.762 0.044 0.000 1.521 3152 H HN 0.286 nan 8.280 nan 0.000 0.514 3153 V N 3.065 123.061 119.914 0.136 0.000 2.448 3153 V HA 0.825 4.946 4.120 0.000 0.000 0.295 3153 V C 0.513 176.654 176.094 0.078 0.000 1.025 3153 V CA 0.038 62.385 62.300 0.079 0.000 0.859 3153 V CB 1.175 33.025 31.823 0.046 0.000 0.988 3153 V HN 1.085 nan 8.190 nan 0.000 0.431 3154 G N 3.251 112.084 108.800 0.054 0.000 2.392 3154 G HA2 0.395 4.355 3.960 0.000 0.000 0.260 3154 G HA3 0.395 4.355 3.960 0.000 0.000 0.260 3154 G C -1.446 173.461 174.900 0.013 0.000 1.226 3154 G CA -0.377 44.747 45.100 0.039 0.000 0.913 3154 G HN 0.512 nan 8.290 nan 0.000 0.483 3155 V N 0.686 120.597 119.914 -0.005 0.000 2.567 3155 V HA 0.672 4.792 4.120 0.000 0.000 0.289 3155 V C 0.291 176.339 176.094 -0.077 0.000 1.049 3155 V CA -0.141 62.136 62.300 -0.039 0.000 0.969 3155 V CB 1.429 33.224 31.823 -0.046 0.000 0.995 3155 V HN 0.758 nan 8.190 nan 0.000 0.471 3156 T N 3.293 117.789 114.554 -0.097 0.000 2.856 3156 T HA 0.643 4.993 4.350 0.000 0.000 0.283 3156 T C -0.112 174.465 174.700 -0.204 0.000 1.008 3156 T CA -0.266 61.754 62.100 -0.132 0.000 0.997 3156 T CB 1.594 70.418 68.868 -0.074 0.000 0.992 3156 T HN 0.916 nan 8.240 nan 0.000 0.454 3157 A N 2.349 124.990 122.820 -0.297 0.000 2.269 3157 A HA 0.604 4.924 4.320 0.000 0.000 0.302 3157 A C 0.354 177.882 177.584 -0.093 0.000 1.266 3157 A CA -0.404 51.417 52.037 -0.360 0.000 0.894 3157 A CB 0.339 18.921 19.000 -0.696 0.000 1.147 3157 A HN 0.620 nan 8.150 nan 0.000 0.537 3158 S N 2.051 117.711 115.700 -0.066 0.000 2.448 3158 S HA 0.516 4.986 4.470 0.000 0.000 0.320 3158 S C -0.042 174.585 174.600 0.045 0.000 1.071 3158 S CA -0.310 57.896 58.200 0.009 0.000 1.113 3158 S CB 0.309 63.507 63.200 -0.005 0.000 0.972 3158 S HN 0.966 nan 8.310 nan 0.000 0.465 3159 S N 3.339 119.073 115.700 0.055 0.000 2.501 3159 S HA 0.370 4.840 4.470 0.000 0.000 0.301 3159 S C 0.445 175.043 174.600 -0.003 0.000 1.096 3159 S CA -0.632 57.582 58.200 0.023 0.000 1.063 3159 S CB 1.281 64.443 63.200 -0.063 0.000 1.042 3159 S HN 0.686 nan 8.310 nan 0.000 0.494 3160 D N 2.006 122.409 120.400 0.004 0.000 2.312 3160 D HA 0.082 4.722 4.640 0.000 0.000 0.211 3160 D C 0.861 177.158 176.300 -0.006 0.000 0.964 3160 D CA 1.008 55.014 54.000 0.009 0.000 0.877 3160 D CB 0.159 40.978 40.800 0.031 0.000 0.924 3160 D HN 0.733 nan 8.370 nan 0.000 0.515 3161 T N -3.504 111.015 114.554 -0.058 0.000 2.912 3161 T HA 0.286 4.636 4.350 0.000 0.000 0.288 3161 T C 0.606 175.269 174.700 -0.063 0.000 1.030 3161 T CA -0.907 61.175 62.100 -0.030 0.000 1.020 3161 T CB 1.393 70.230 68.868 -0.052 0.000 1.056 3161 T HN -0.090 nan 8.240 nan 0.000 0.480 3162 F N 0.254 120.106 119.950 -0.164 0.000 2.416 3162 F HA 0.184 4.711 4.527 0.000 0.000 0.296 3162 F C 0.914 176.412 175.800 -0.502 0.000 1.099 3162 F CA 0.649 58.446 58.000 -0.339 0.000 1.427 3162 F CB -0.089 38.684 39.000 -0.378 0.000 1.079 3162 F HN 0.671 nan 8.300 nan 0.000 0.536 3163 Y N 0.782 121.034 120.300 -0.080 0.000 2.414 3163 Y HA 0.161 4.711 4.550 0.000 0.000 0.248 3163 Y C -0.453 175.260 175.900 -0.311 0.000 1.054 3163 Y CA 0.397 58.394 58.100 -0.172 0.000 1.156 3163 Y CB -1.990 36.458 38.460 -0.019 0.000 1.051 3163 Y HN -0.225 nan 8.280 nan 0.000 0.485 3164 P HA -0.071 nan 4.420 nan 0.000 0.219 3164 P C 1.390 178.399 177.300 -0.486 0.000 1.150 3164 P CA 2.113 65.058 63.100 -0.259 0.000 0.814 3164 P CB -0.189 31.414 31.700 -0.161 0.000 0.787 3165 G N -0.168 108.245 108.800 -0.645 0.000 2.650 3165 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 3165 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 3165 G C 1.358 175.833 174.900 -0.709 0.000 1.136 3165 G CA 0.183 44.646 45.100 -1.062 0.000 0.789 3165 G HN 0.350 nan 8.290 nan 0.000 0.536 3166 Q N -0.579 118.777 119.800 -0.740 0.000 2.220 3166 Q HA 0.200 4.540 4.340 0.000 0.000 0.205 3166 Q C 0.013 175.646 176.000 -0.612 0.000 0.865 3166 Q CA -0.257 54.836 55.803 -1.185 0.000 0.960 3166 Q CB 0.509 28.493 28.738 -1.258 0.000 1.097 3166 Q HN 0.548 nan 8.270 nan 0.000 0.493 3167 E N 1.436 121.420 120.200 -0.360 0.000 2.320 3167 E HA -0.219 4.131 4.350 0.000 0.000 0.234 3167 E C -0.909 175.569 176.600 -0.204 0.000 1.183 3167 E CA 0.119 56.391 56.400 -0.214 0.000 0.713 3167 E CB -0.394 29.333 29.700 0.045 0.000 1.226 3167 E HN 0.316 nan 8.360 nan 0.000 0.382 3168 R N 0.038 120.382 120.500 -0.260 0.000 2.297 3168 R HA 0.230 4.570 4.340 0.000 0.000 0.308 3168 R C 0.255 176.481 176.300 -0.124 0.000 1.029 3168 R CA -0.156 55.889 56.100 -0.092 0.000 0.929 3168 R CB 0.516 30.786 30.300 -0.050 0.000 1.046 3168 R HN 0.196 nan 8.270 nan 0.000 0.461 3169 Y N 0.230 120.556 120.300 0.043 0.000 2.467 3169 Y HA 0.013 4.563 4.550 0.000 0.000 0.250 3169 Y C 0.535 176.461 175.900 0.044 0.000 1.155 3169 Y CA -0.335 57.788 58.100 0.038 0.000 1.249 3169 Y CB 0.575 39.047 38.460 0.020 0.000 1.146 3169 Y HN 0.539 nan 8.280 nan 0.000 0.524 3170 D N 1.276 121.792 120.400 0.192 0.000 2.713 3170 D HA 0.061 4.701 4.640 0.000 0.000 0.229 3170 D C 0.096 176.461 176.300 0.108 0.000 1.136 3170 D CA 0.228 54.316 54.000 0.148 0.000 1.010 3170 D CB -0.148 40.747 40.800 0.158 0.000 1.084 3170 D HN 0.214 nan 8.370 nan 0.000 0.495 3171 T N -3.473 111.108 114.554 0.045 0.000 2.838 3171 T HA 0.178 4.528 4.350 0.000 0.000 0.292 3171 T C 0.799 175.495 174.700 -0.007 0.000 1.113 3171 T CA -0.953 61.124 62.100 -0.039 0.000 1.008 3171 T CB 1.061 69.878 68.868 -0.085 0.000 1.259 3171 T HN 0.103 nan 8.240 nan 0.000 0.520 3172 Y N 1.488 121.721 120.300 -0.111 0.000 2.151 3172 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 3172 Y C 2.617 178.495 175.900 -0.038 0.000 1.166 3172 Y CA 2.674 60.732 58.100 -0.070 0.000 1.163 3172 Y CB -0.211 38.200 38.460 -0.083 0.000 0.974 3172 Y HN 0.746 nan 8.280 nan 0.000 0.511 3173 S N -1.429 114.173 115.700 -0.163 0.000 2.456 3173 S HA 0.218 4.688 4.470 0.000 0.000 0.224 3173 S C 1.760 176.296 174.600 -0.106 0.000 1.035 3173 S CA 0.445 58.527 58.200 -0.198 0.000 0.940 3173 S CB -0.180 62.998 63.200 -0.037 0.000 0.799 3173 S HN 0.964 nan 8.310 nan 0.000 0.508 3174 G N 2.225 111.003 108.800 -0.038 0.000 2.160 3174 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 3174 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 3174 G C -0.032 174.944 174.900 0.127 0.000 1.008 3174 G CA 0.442 45.569 45.100 0.045 0.000 0.724 3174 G HN 1.013 nan 8.290 nan 0.000 0.514 3175 R N -1.633 118.901 120.500 0.056 0.000 2.867 3175 R HA 0.818 5.158 4.340 0.000 0.000 0.268 3175 R C -1.402 174.864 176.300 -0.056 0.000 1.014 3175 R CA -0.924 55.225 56.100 0.082 0.000 0.946 3175 R CB 2.004 32.345 30.300 0.069 0.000 1.208 3175 R HN 0.316 nan 8.270 nan 0.000 0.477 3176 V N 2.117 122.002 119.914 -0.048 0.000 2.638 3176 V HA 0.256 4.376 4.120 0.000 0.000 0.306 3176 V C -0.038 176.091 176.094 0.057 0.000 1.052 3176 V CA -1.044 61.193 62.300 -0.104 0.000 0.885 3176 V CB 1.767 33.378 31.823 -0.353 0.000 0.999 3176 V HN 0.673 nan 8.190 nan 0.000 0.424 3177 V N 5.930 125.907 119.914 0.104 0.000 2.720 3177 V HA 0.002 4.122 4.120 0.000 0.000 0.307 3177 V C 1.945 178.138 176.094 0.164 0.000 1.071 3177 V CA 0.837 63.228 62.300 0.152 0.000 1.199 3177 V CB 0.723 32.668 31.823 0.205 0.000 0.900 3177 V HN 0.975 nan 8.190 nan 0.000 0.494 3178 R N 3.605 124.176 120.500 0.120 0.000 2.159 3178 R HA -0.298 4.042 4.340 0.000 0.000 0.252 3178 R C 1.940 178.282 176.300 0.070 0.000 1.144 3178 R CA 2.854 59.007 56.100 0.088 0.000 0.961 3178 R CB -0.621 29.721 30.300 0.070 0.000 0.877 3178 R HN 1.008 nan 8.270 nan 0.000 0.444 3179 H N -1.038 118.016 119.070 -0.026 0.000 2.422 3179 H HA -0.143 4.413 4.556 0.000 0.000 0.298 3179 H C 1.250 176.404 175.328 -0.290 0.000 1.098 3179 H CA 2.311 58.247 56.048 -0.186 0.000 1.315 3179 H CB -0.207 29.385 29.762 -0.283 0.000 1.382 3179 H HN 0.286 nan 8.280 nan 0.000 0.523 3180 F N -0.240 119.676 119.950 -0.058 0.000 2.721 3180 F HA 0.232 4.759 4.527 0.000 0.000 0.301 3180 F C 0.966 176.727 175.800 -0.066 0.000 1.096 3180 F CA -0.298 57.642 58.000 -0.100 0.000 1.308 3180 F CB 0.329 39.324 39.000 -0.008 0.000 1.086 3180 F HN -0.165 nan 8.300 nan 0.000 0.587 3181 K N 0.674 121.139 120.400 0.109 0.000 2.453 3181 K HA 0.205 4.525 4.320 0.000 0.000 0.280 3181 K C 1.132 177.757 176.600 0.042 0.000 1.045 3181 K CA 1.008 57.366 56.287 0.119 0.000 1.059 3181 K CB -0.025 32.539 32.500 0.108 0.000 0.901 3181 K HN 0.377 nan 8.250 nan 0.000 0.475 3182 G N 2.168 111.014 108.800 0.076 0.000 2.162 3182 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 3182 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 3182 G C 0.782 175.619 174.900 -0.104 0.000 0.976 3182 G CA 0.789 45.886 45.100 -0.006 0.000 0.655 3182 G HN 0.712 nan 8.290 nan 0.000 0.533 3183 S N -0.858 114.779 115.700 -0.106 0.000 2.406 3183 S HA 0.129 4.599 4.470 0.000 0.000 0.228 3183 S C 2.210 176.576 174.600 -0.391 0.000 1.020 3183 S CA 1.448 59.444 58.200 -0.340 0.000 0.965 3183 S CB -0.195 62.932 63.200 -0.121 0.000 0.798 3183 S HN 0.566 nan 8.310 nan 0.000 0.488 3184 M N 1.511 121.122 119.600 0.017 0.000 2.099 3184 M HA -0.077 4.403 4.480 0.000 0.000 0.262 3184 M C 2.391 178.711 176.300 0.034 0.000 1.067 3184 M CA 1.915 57.326 55.300 0.184 0.000 1.124 3184 M CB -0.248 32.530 32.600 0.296 0.000 1.353 3184 M HN 0.469 nan 8.290 nan 0.000 0.410 3185 E N -0.014 120.174 120.200 -0.020 0.000 2.085 3185 E HA -0.243 4.107 4.350 0.000 0.000 0.194 3185 E C 1.836 178.382 176.600 -0.090 0.000 0.994 3185 E CA 1.425 57.803 56.400 -0.037 0.000 0.801 3185 E CB 0.037 29.713 29.700 -0.040 0.000 0.743 3185 E HN 0.505 nan 8.360 nan 0.000 0.453 3186 E N -0.239 119.823 120.200 -0.230 0.000 2.031 3186 E HA -0.194 4.156 4.350 0.000 0.000 0.193 3186 E C 1.905 178.411 176.600 -0.156 0.000 0.994 3186 E CA 1.327 57.547 56.400 -0.300 0.000 0.800 3186 E CB -0.343 29.017 29.700 -0.567 0.000 0.752 3186 E HN 0.503 nan 8.360 nan 0.000 0.447 3187 W N 1.512 122.804 121.300 -0.013 0.000 2.338 3187 W HA -0.201 4.459 4.660 -0.000 0.000 0.304 3187 W C 2.605 179.086 176.519 -0.063 0.000 1.212 3187 W CA 0.339 57.652 57.345 -0.054 0.000 1.264 3187 W CB -0.332 29.055 29.460 -0.122 0.000 1.142 3187 W HN 0.164 nan 8.180 nan 0.000 0.512 3188 Q N 0.442 120.330 119.800 0.147 0.000 2.077 3188 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 3188 Q C 2.510 178.547 176.000 0.062 0.000 0.989 3188 Q CA 1.917 57.763 55.803 0.072 0.000 0.853 3188 Q CB -0.738 28.026 28.738 0.044 0.000 0.907 3188 Q HN 0.351 nan 8.270 nan 0.000 0.418 3189 A N 0.622 123.469 122.820 0.044 0.000 1.978 3189 A HA -0.142 4.178 4.320 0.000 0.000 0.220 3189 A C 1.823 179.437 177.584 0.051 0.000 1.170 3189 A CA 1.287 53.342 52.037 0.031 0.000 0.636 3189 A CB -0.387 18.615 19.000 0.004 0.000 0.810 3189 A HN 0.323 nan 8.150 nan 0.000 0.448 3190 M N -0.957 118.695 119.600 0.087 0.000 2.568 3190 M HA 0.185 4.665 4.480 0.000 0.000 0.226 3190 M C 1.273 177.625 176.300 0.086 0.000 1.148 3190 M CA 0.635 55.998 55.300 0.104 0.000 1.007 3190 M CB 0.099 32.808 32.600 0.182 0.000 1.651 3190 M HN 0.592 nan 8.290 nan 0.000 0.488 3191 G N 0.682 109.525 108.800 0.073 0.000 2.155 3191 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 3191 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 3191 G C 0.136 175.060 174.900 0.040 0.000 0.983 3191 G CA -0.051 45.086 45.100 0.061 0.000 0.676 3191 G HN 0.355 nan 8.290 nan 0.000 0.528 3192 V N 1.349 121.282 119.914 0.032 0.000 2.673 3192 V HA 0.167 4.287 4.120 0.000 0.000 0.303 3192 V C 1.857 177.904 176.094 -0.078 0.000 1.046 3192 V CA 1.158 63.433 62.300 -0.042 0.000 1.126 3192 V CB 1.235 33.007 31.823 -0.086 0.000 0.934 3192 V HN 0.396 nan 8.190 nan 0.000 0.487 3193 M N 3.054 122.593 119.600 -0.102 0.000 2.248 3193 M HA 0.096 4.576 4.480 0.000 0.000 0.265 3193 M C 0.651 176.859 176.300 -0.153 0.000 1.079 3193 M CA 1.097 56.325 55.300 -0.120 0.000 1.150 3193 M CB 0.016 32.565 32.600 -0.085 0.000 1.366 3193 M HN 0.965 nan 8.290 nan 0.000 0.433 3194 N N -1.709 116.886 118.700 -0.176 0.000 3.116 3194 N HA 0.175 4.915 4.740 0.000 0.000 0.244 3194 N C -1.945 173.427 175.510 -0.230 0.000 1.485 3194 N CA -0.679 52.275 53.050 -0.159 0.000 0.884 3194 N CB 1.150 39.592 38.487 -0.075 0.000 1.415 3194 N HN 0.001 nan 8.380 nan 0.000 0.524 3195 Y N -0.435 119.821 120.300 -0.074 0.000 2.387 3195 Y HA 0.443 4.993 4.550 0.000 0.000 0.336 3195 Y C 0.397 176.250 175.900 -0.077 0.000 1.067 3195 Y CA -0.251 57.794 58.100 -0.092 0.000 1.114 3195 Y CB 1.661 40.051 38.460 -0.117 0.000 1.208 3195 Y HN 0.780 nan 8.280 nan 0.000 0.458 3196 E N 0.304 120.572 120.200 0.113 0.000 2.350 3196 E HA 0.496 4.846 4.350 0.000 0.000 0.243 3196 E C -1.012 175.621 176.600 0.055 0.000 0.959 3196 E CA -0.763 55.678 56.400 0.068 0.000 0.883 3196 E CB 1.147 30.873 29.700 0.044 0.000 1.820 3196 E HN 0.525 nan 8.360 nan 0.000 0.441 3197 M N -0.665 118.961 119.600 0.043 0.000 2.327 3197 M HA 0.322 4.802 4.480 0.000 0.000 0.365 3197 M C -0.247 176.068 176.300 0.025 0.000 0.992 3197 M CA 0.237 55.557 55.300 0.035 0.000 0.985 3197 M CB 0.772 33.400 32.600 0.046 0.000 1.673 3197 M HN 0.515 nan 8.290 nan 0.000 0.586 3198 E N -0.992 119.220 120.200 0.020 0.000 2.568 3198 E HA 0.079 4.429 4.350 0.000 0.000 0.220 3198 E C 1.730 178.330 176.600 0.001 0.000 0.869 3198 E CA 0.521 56.928 56.400 0.012 0.000 1.268 3198 E CB 0.454 30.163 29.700 0.014 0.000 1.252 3198 E HN 0.299 nan 8.360 nan 0.000 0.606 3199 S N 0.801 116.503 115.700 0.004 0.000 2.368 3199 S HA -0.046 4.424 4.470 0.000 0.000 0.224 3199 S C 2.252 176.849 174.600 -0.004 0.000 1.029 3199 S CA 0.857 59.055 58.200 -0.002 0.000 0.988 3199 S CB -0.264 62.935 63.200 -0.000 0.000 0.838 3199 S HN 0.215 nan 8.310 nan 0.000 0.462 3200 A N 1.874 124.696 122.820 0.003 0.000 1.892 3200 A HA -0.093 4.227 4.320 0.000 0.000 0.218 3200 A C 2.447 180.039 177.584 0.013 0.000 1.188 3200 A CA 2.368 54.414 52.037 0.015 0.000 0.631 3200 A CB -1.801 17.213 19.000 0.024 0.000 0.822 3200 A HN 0.585 nan 8.150 nan 0.000 0.447 3201 T N -0.166 114.389 114.554 0.002 0.000 2.701 3201 T HA -0.114 4.236 4.350 0.000 0.000 0.263 3201 T C 1.872 176.509 174.700 -0.104 0.000 1.040 3201 T CA 1.480 63.570 62.100 -0.016 0.000 1.147 3201 T CB -0.420 68.447 68.868 -0.002 0.000 0.865 3201 T HN 0.346 nan 8.240 nan 0.000 0.426 3202 L N 1.119 122.283 121.223 -0.099 0.000 1.970 3202 L HA -0.017 4.323 4.340 0.000 0.000 0.212 3202 L C 2.212 178.998 176.870 -0.140 0.000 1.071 3202 L CA 1.732 56.480 54.840 -0.154 0.000 0.751 3202 L CB -0.782 41.220 42.059 -0.095 0.000 0.889 3202 L HN 0.244 nan 8.230 nan 0.000 0.432 3203 L N -1.259 119.929 121.223 -0.057 0.000 2.046 3203 L HA -0.195 4.145 4.340 0.000 0.000 0.208 3203 L C 2.349 179.222 176.870 0.005 0.000 1.077 3203 L CA 1.712 56.547 54.840 -0.009 0.000 0.747 3203 L CB -1.125 40.950 42.059 0.028 0.000 0.896 3203 L HN 0.314 nan 8.230 nan 0.000 0.432 3204 T N 0.444 114.995 114.554 -0.004 0.000 2.737 3204 T HA -0.193 4.157 4.350 0.000 0.000 0.265 3204 T C 1.857 176.454 174.700 -0.172 0.000 1.038 3204 T CA 1.823 63.925 62.100 0.003 0.000 1.144 3204 T CB -0.213 68.681 68.868 0.043 0.000 0.866 3204 T HN 0.446 nan 8.240 nan 0.000 0.434 3205 M N 0.203 119.592 119.600 -0.352 0.000 2.229 3205 M HA -0.010 4.471 4.480 0.000 0.000 0.264 3205 M C 2.211 178.249 176.300 -0.437 0.000 1.063 3205 M CA 1.479 56.340 55.300 -0.731 0.000 1.114 3205 M CB -1.012 30.715 32.600 -1.455 0.000 1.387 3205 M HN 0.173 nan 8.290 nan 0.000 0.420 3206 C N 1.441 120.576 119.300 -0.275 0.000 2.518 3206 C HA 0.186 4.646 4.460 0.000 0.000 0.279 3206 C C 3.220 178.195 174.990 -0.024 0.000 1.279 3206 C CA 0.918 59.854 59.018 -0.137 0.000 1.703 3206 C CB -1.204 26.489 27.740 -0.078 0.000 2.072 3206 C HN 0.756 nan 8.230 nan 0.000 0.487 3207 A N 0.889 123.733 122.820 0.040 0.000 2.186 3207 A HA -0.115 4.205 4.320 0.000 0.000 0.219 3207 A C 2.018 179.728 177.584 0.210 0.000 1.159 3207 A CA 2.045 54.184 52.037 0.170 0.000 0.680 3207 A CB -0.498 18.682 19.000 0.301 0.000 0.787 3207 A HN 0.745 nan 8.150 nan 0.000 0.467 3208 S N -2.478 113.230 115.700 0.013 0.000 2.578 3208 S HA 0.266 4.736 4.470 0.000 0.000 0.231 3208 S C 0.657 175.236 174.600 -0.033 0.000 0.994 3208 S CA -0.077 58.072 58.200 -0.085 0.000 0.956 3208 S CB 0.148 63.062 63.200 -0.475 0.000 0.870 3208 S HN 0.588 nan 8.310 nan 0.000 0.494 3209 Q N 0.416 120.210 119.800 -0.010 0.000 2.057 3209 Q HA 0.329 4.669 4.340 0.000 0.000 0.216 3209 Q C 0.622 176.642 176.000 0.034 0.000 0.788 3209 Q CA 0.033 55.839 55.803 0.006 0.000 1.053 3209 Q CB 1.096 29.817 28.738 -0.027 0.000 1.210 3209 Q HN 0.622 nan 8.270 nan 0.000 0.455 3210 G N 1.616 110.448 108.800 0.053 0.000 2.198 3210 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 3210 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 3210 G C -0.089 174.856 174.900 0.074 0.000 1.025 3210 G CA 0.294 45.432 45.100 0.064 0.000 0.769 3210 G HN 0.267 nan 8.290 nan 0.000 0.507 3211 L N -0.463 120.810 121.223 0.083 0.000 2.322 3211 L HA 0.598 4.938 4.340 0.000 0.000 0.279 3211 L C 0.987 177.939 176.870 0.136 0.000 1.036 3211 L CA -1.074 53.848 54.840 0.136 0.000 0.807 3211 L CB 1.330 43.500 42.059 0.185 0.000 1.226 3211 L HN 0.063 nan 8.230 nan 0.000 0.433 3212 R N 2.097 122.685 120.500 0.147 0.000 2.265 3212 R HA 0.703 5.043 4.340 0.000 0.000 0.314 3212 R C -0.584 175.816 176.300 0.167 0.000 1.053 3212 R CA -0.361 55.814 56.100 0.124 0.000 0.931 3212 R CB 1.366 31.714 30.300 0.080 0.000 1.024 3212 R HN 0.713 nan 8.270 nan 0.000 0.457 3213 A N 1.657 124.555 122.820 0.130 0.000 2.435 3213 A HA 0.855 5.175 4.320 0.000 0.000 0.304 3213 A C -0.645 176.988 177.584 0.081 0.000 1.064 3213 A CA -0.671 51.445 52.037 0.131 0.000 0.727 3213 A CB 2.202 21.259 19.000 0.094 0.000 1.284 3213 A HN 0.756 nan 8.150 nan 0.000 0.415 3214 G N -0.213 108.630 108.800 0.071 0.000 2.690 3214 G HA2 0.637 4.597 3.960 0.000 0.000 0.291 3214 G HA3 0.637 4.597 3.960 0.000 0.000 0.291 3214 G C -1.262 173.661 174.900 0.038 0.000 1.403 3214 G CA -0.455 44.670 45.100 0.040 0.000 0.864 3214 G HN 0.990 nan 8.290 nan 0.000 0.480 3215 M N 1.566 121.181 119.600 0.025 0.000 2.324 3215 M HA 0.670 5.150 4.480 0.000 0.000 0.288 3215 M C -1.897 174.413 176.300 0.018 0.000 1.097 3215 M CA -0.848 54.466 55.300 0.024 0.000 0.928 3215 M CB 2.267 34.880 32.600 0.022 0.000 1.648 3215 M HN 0.613 nan 8.290 nan 0.000 0.460 3216 V N 4.059 123.984 119.914 0.019 0.000 2.876 3216 V HA 1.041 5.161 4.120 0.000 0.000 0.312 3216 V C -1.533 174.575 176.094 0.024 0.000 1.085 3216 V CA -0.083 62.229 62.300 0.020 0.000 0.945 3216 V CB 2.025 33.858 31.823 0.016 0.000 1.017 3216 V HN 1.048 nan 8.190 nan 0.000 0.428 3217 A N 3.609 126.446 122.820 0.028 0.000 2.574 3217 A HA 0.882 5.202 4.320 0.000 0.000 0.297 3217 A C -0.281 177.323 177.584 0.035 0.000 1.062 3217 A CA -0.135 51.919 52.037 0.029 0.000 0.686 3217 A CB 1.766 20.780 19.000 0.024 0.000 1.285 3217 A HN 1.593 nan 8.150 nan 0.000 0.403 3218 G N 0.097 108.917 108.800 0.033 0.000 2.356 3218 G HA2 0.524 4.484 3.960 0.000 0.000 0.298 3218 G HA3 0.524 4.484 3.960 0.000 0.000 0.298 3218 G C -0.422 174.488 174.900 0.016 0.000 1.145 3218 G CA -0.356 44.762 45.100 0.029 0.000 0.850 3218 G HN 0.953 nan 8.290 nan 0.000 0.487 3219 V N 3.442 123.361 119.914 0.008 0.000 2.439 3219 V HA 0.093 4.213 4.120 0.000 0.000 0.271 3219 V C 1.266 177.357 176.094 -0.005 0.000 1.040 3219 V CA 0.183 62.483 62.300 -0.001 0.000 1.002 3219 V CB 0.568 32.386 31.823 -0.010 0.000 1.000 3219 V HN 0.761 nan 8.190 nan 0.000 0.477 3220 I N 3.276 123.846 120.570 0.001 0.000 4.181 3220 I HA 0.516 4.686 4.170 0.000 0.000 0.331 3220 I C 0.271 176.391 176.117 0.004 0.000 1.312 3220 I CA 0.310 61.612 61.300 0.003 0.000 1.146 3220 I CB 0.935 38.941 38.000 0.011 0.000 1.074 3220 I HN 0.414 nan 8.210 nan 0.000 0.402 3221 V N 1.032 120.947 119.914 0.002 0.000 3.178 3221 V HA 0.476 4.596 4.120 0.000 0.000 0.302 3221 V C -1.856 174.233 176.094 -0.010 0.000 1.262 3221 V CA -0.581 61.720 62.300 0.001 0.000 1.030 3221 V CB 2.513 34.344 31.823 0.014 0.000 1.074 3221 V HN 0.354 nan 8.190 nan 0.000 0.438 3222 N N 3.821 122.515 118.700 -0.011 0.000 2.491 3222 N HA 0.385 5.125 4.740 0.000 0.000 0.274 3222 N C 0.652 176.157 175.510 -0.008 0.000 1.023 3222 N CA -0.603 52.435 53.050 -0.021 0.000 0.902 3222 N CB 1.871 40.337 38.487 -0.035 0.000 1.267 3222 N HN 0.612 nan 8.380 nan 0.000 0.503 3223 R N 0.705 121.204 120.500 -0.001 0.000 2.159 3223 R HA -0.091 4.249 4.340 0.000 0.000 0.237 3223 R C 1.623 177.932 176.300 0.015 0.000 1.131 3223 R CA 1.747 57.856 56.100 0.014 0.000 0.982 3223 R CB -0.727 29.597 30.300 0.041 0.000 0.868 3223 R HN 0.701 nan 8.270 nan 0.000 0.453 3224 T N -2.071 112.486 114.554 0.004 0.000 2.978 3224 T HA -0.027 4.323 4.350 0.000 0.000 0.262 3224 T C 1.018 175.720 174.700 0.003 0.000 1.063 3224 T CA 0.252 62.355 62.100 0.005 0.000 1.140 3224 T CB 0.159 69.024 68.868 -0.004 0.000 0.886 3224 T HN 0.220 nan 8.240 nan 0.000 0.470 3225 Q N 0.833 120.632 119.800 -0.001 0.000 2.222 3225 Q HA 0.481 4.821 4.340 0.000 0.000 0.211 3225 Q C 0.846 176.849 176.000 0.005 0.000 1.013 3225 Q CA -0.799 55.005 55.803 0.001 0.000 0.993 3225 Q CB 0.908 29.645 28.738 -0.002 0.000 1.151 3225 Q HN 0.463 nan 8.270 nan 0.000 0.544 3226 Q N 0.468 120.272 119.800 0.006 0.000 2.798 3226 Q HA -0.050 4.290 4.340 0.000 0.000 0.439 3226 Q C -1.007 174.999 176.000 0.009 0.000 1.114 3226 Q CA 0.218 56.026 55.803 0.009 0.000 0.485 3226 Q CB 0.288 29.031 28.738 0.008 0.000 5.061 3226 Q HN 0.541 nan 8.270 nan 0.000 0.311 3227 E N 0.504 120.710 120.200 0.009 0.000 2.613 3227 E HA -0.196 4.154 4.350 0.000 0.000 0.161 3227 E C -0.724 175.881 176.600 0.008 0.000 1.664 3227 E CA 0.364 56.769 56.400 0.007 0.000 0.661 3227 E CB -1.634 28.069 29.700 0.004 0.000 1.098 3227 E HN 0.456 nan 8.360 nan 0.000 0.364 3228 I N 3.080 123.658 120.570 0.012 0.000 2.578 3228 I HA 0.036 4.206 4.170 0.000 0.000 0.286 3228 I C -0.549 175.574 176.117 0.009 0.000 1.126 3228 I CA -1.496 59.812 61.300 0.014 0.000 1.380 3228 I CB 0.484 38.496 38.000 0.020 0.000 1.408 3228 I HN 0.306 nan 8.210 nan 0.000 0.532 3229 P HA -0.009 nan 4.420 nan 0.000 0.198 3229 P C -0.280 177.022 177.300 0.003 0.000 1.043 3229 P CA 0.681 63.782 63.100 0.003 0.000 0.892 3229 P CB 0.180 31.879 31.700 -0.001 0.000 0.701 3230 N N -4.424 114.278 118.700 0.003 0.000 2.935 3230 N HA 0.386 5.126 4.740 0.000 0.000 0.248 3230 N C 0.078 175.589 175.510 0.002 0.000 1.276 3230 N CA 0.135 53.187 53.050 0.002 0.000 0.906 3230 N CB 0.645 39.133 38.487 -0.000 0.000 1.564 3230 N HN 0.040 nan 8.380 nan 0.000 0.500 3231 A N 0.921 123.742 122.820 0.001 0.000 1.933 3231 A HA -0.089 4.231 4.320 0.000 0.000 0.218 3231 A C 1.524 179.107 177.584 -0.002 0.000 1.175 3231 A CA 1.382 53.419 52.037 -0.000 0.000 0.628 3231 A CB -0.354 18.646 19.000 -0.001 0.000 0.814 3231 A HN 0.722 nan 8.150 nan 0.000 0.444 3232 E N -0.819 119.380 120.200 -0.002 0.000 2.122 3232 E HA -0.072 4.278 4.350 0.000 0.000 0.190 3232 E C 1.919 178.518 176.600 -0.002 0.000 0.977 3232 E CA 1.348 57.747 56.400 -0.002 0.000 0.820 3232 E CB -0.027 29.672 29.700 -0.001 0.000 0.770 3232 E HN 0.626 nan 8.360 nan 0.000 0.462 3233 T N 0.932 115.483 114.554 -0.004 0.000 2.904 3233 T HA -0.061 4.289 4.350 0.000 0.000 0.267 3233 T C 1.939 176.634 174.700 -0.009 0.000 1.059 3233 T CA 0.785 62.880 62.100 -0.009 0.000 1.137 3233 T CB -0.044 68.817 68.868 -0.011 0.000 0.879 3233 T HN 0.113 nan 8.240 nan 0.000 0.467 3234 M N 0.513 120.110 119.600 -0.004 0.000 2.175 3234 M HA -0.010 4.470 4.480 0.000 0.000 0.264 3234 M C 2.533 178.833 176.300 0.000 0.000 1.063 3234 M CA 1.225 56.524 55.300 -0.002 0.000 1.119 3234 M CB -0.181 32.419 32.600 0.001 0.000 1.377 3234 M HN 0.003 nan 8.290 nan 0.000 0.415 3235 K N 0.154 120.554 120.400 -0.000 0.000 2.148 3235 K HA -0.163 4.157 4.320 0.000 0.000 0.204 3235 K C 1.835 178.440 176.600 0.008 0.000 1.050 3235 K CA 1.381 57.668 56.287 0.000 0.000 0.942 3235 K CB 0.012 32.510 32.500 -0.003 0.000 0.724 3235 K HN 0.458 nan 8.250 nan 0.000 0.446 3236 Q N -0.779 119.027 119.800 0.010 0.000 2.250 3236 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 3236 Q C 1.638 177.664 176.000 0.043 0.000 0.941 3236 Q CA 0.992 56.810 55.803 0.025 0.000 0.872 3236 Q CB 0.387 29.135 28.738 0.017 0.000 0.965 3236 Q HN 0.209 nan 8.270 nan 0.000 0.480 3237 T N 0.777 115.337 114.554 0.010 0.000 2.821 3237 T HA -0.186 4.164 4.350 0.000 0.000 0.267 3237 T C 1.512 176.245 174.700 0.055 0.000 1.046 3237 T CA 1.522 63.622 62.100 -0.001 0.000 1.139 3237 T CB -0.086 68.763 68.868 -0.031 0.000 0.871 3237 T HN 0.412 nan 8.240 nan 0.000 0.454 3238 E N 0.889 121.111 120.200 0.037 0.000 2.051 3238 E HA -0.121 4.229 4.350 0.000 0.000 0.192 3238 E C 2.241 178.866 176.600 0.041 0.000 0.991 3238 E CA 1.360 57.779 56.400 0.032 0.000 0.799 3238 E CB -0.125 29.582 29.700 0.012 0.000 0.748 3238 E HN 0.311 nan 8.360 nan 0.000 0.449 3239 S N -0.013 115.713 115.700 0.044 0.000 2.382 3239 S HA -0.188 4.282 4.470 0.000 0.000 0.228 3239 S C 1.706 176.336 174.600 0.051 0.000 1.027 3239 S CA 0.932 59.151 58.200 0.032 0.000 0.991 3239 S CB -0.493 62.722 63.200 0.025 0.000 0.823 3239 S HN 0.410 nan 8.310 nan 0.000 0.469 3240 H N 1.244 120.305 119.070 -0.014 0.000 2.290 3240 H HA -0.112 4.444 4.556 0.000 0.000 0.298 3240 H C 2.397 177.718 175.328 -0.012 0.000 1.087 3240 H CA 1.774 57.814 56.048 -0.012 0.000 1.291 3240 H CB -0.306 29.451 29.762 -0.008 0.000 1.369 3240 H HN 0.431 nan 8.280 nan 0.000 0.492 3241 A N 0.238 123.139 122.820 0.135 0.000 1.930 3241 A HA -0.087 4.233 4.320 0.000 0.000 0.217 3241 A C 2.833 180.427 177.584 0.017 0.000 1.175 3241 A CA 1.362 53.440 52.037 0.069 0.000 0.627 3241 A CB -0.764 18.274 19.000 0.064 0.000 0.815 3241 A HN 0.276 nan 8.150 nan 0.000 0.443 3242 V N -0.035 119.884 119.914 0.008 0.000 2.295 3242 V HA -0.280 3.840 4.120 0.000 0.000 0.246 3242 V C 2.498 178.573 176.094 -0.032 0.000 1.049 3242 V CA 2.446 64.738 62.300 -0.013 0.000 1.024 3242 V CB -0.651 31.160 31.823 -0.020 0.000 0.648 3242 V HN 0.590 nan 8.190 nan 0.000 0.447 3243 K N -0.248 120.122 120.400 -0.050 0.000 2.074 3243 K HA -0.188 4.132 4.320 0.000 0.000 0.209 3243 K C 1.897 178.453 176.600 -0.073 0.000 1.048 3243 K CA 1.780 58.021 56.287 -0.076 0.000 0.926 3243 K CB -0.335 32.090 32.500 -0.126 0.000 0.713 3243 K HN 0.432 nan 8.250 nan 0.000 0.444 3244 I N -0.656 119.873 120.570 -0.069 0.000 2.202 3244 I HA -0.254 3.916 4.170 0.000 0.000 0.242 3244 I C 2.158 178.255 176.117 -0.034 0.000 1.091 3244 I CA 0.824 62.093 61.300 -0.052 0.000 1.368 3244 I CB -0.220 37.762 38.000 -0.031 0.000 1.058 3244 I HN 0.025 nan 8.210 nan 0.000 0.410 3245 V N 0.386 120.286 119.914 -0.022 0.000 2.407 3245 V HA -0.216 3.904 4.120 0.000 0.000 0.248 3245 V C 2.368 178.449 176.094 -0.022 0.000 1.055 3245 V CA 1.743 64.033 62.300 -0.016 0.000 1.049 3245 V CB 0.095 31.915 31.823 -0.005 0.000 0.662 3245 V HN 0.219 nan 8.190 nan 0.000 0.455 3246 V N 0.008 119.906 119.914 -0.027 0.000 2.307 3246 V HA -0.196 3.924 4.120 0.000 0.000 0.245 3246 V C 2.543 178.619 176.094 -0.031 0.000 1.045 3246 V CA 2.211 64.494 62.300 -0.028 0.000 1.024 3246 V CB -0.728 31.076 31.823 -0.031 0.000 0.651 3246 V HN 0.657 nan 8.190 nan 0.000 0.449 3247 E N 1.037 121.215 120.200 -0.037 0.000 2.085 3247 E HA -0.208 4.142 4.350 0.000 0.000 0.194 3247 E C 2.118 178.697 176.600 -0.035 0.000 0.994 3247 E CA 1.853 58.231 56.400 -0.038 0.000 0.801 3247 E CB -0.564 29.108 29.700 -0.046 0.000 0.743 3247 E HN 0.501 nan 8.360 nan 0.000 0.453 3248 A N 0.798 123.597 122.820 -0.035 0.000 1.902 3248 A HA -0.064 4.256 4.320 0.000 0.000 0.217 3248 A C 2.473 180.037 177.584 -0.032 0.000 1.181 3248 A CA 2.261 54.277 52.037 -0.035 0.000 0.623 3248 A CB -1.086 17.894 19.000 -0.033 0.000 0.818 3248 A HN 0.395 nan 8.150 nan 0.000 0.443 3249 A N -0.324 122.479 122.820 -0.028 0.000 1.908 3249 A HA -0.199 4.121 4.320 0.000 0.000 0.218 3249 A C 2.232 179.799 177.584 -0.028 0.000 1.181 3249 A CA 1.520 53.540 52.037 -0.029 0.000 0.627 3249 A CB -0.522 18.462 19.000 -0.026 0.000 0.818 3249 A HN 0.474 nan 8.150 nan 0.000 0.445 3250 R N -0.513 119.972 120.500 -0.027 0.000 2.096 3250 R HA -0.155 4.185 4.340 0.000 0.000 0.240 3250 R C 2.213 178.499 176.300 -0.024 0.000 1.139 3250 R CA 1.920 58.006 56.100 -0.024 0.000 0.952 3250 R CB -0.440 29.845 30.300 -0.024 0.000 0.854 3250 R HN 0.539 nan 8.270 nan 0.000 0.436 3251 R N 0.253 120.737 120.500 -0.027 0.000 2.237 3251 R HA 0.015 4.355 4.340 0.000 0.000 0.219 3251 R C 1.836 178.120 176.300 -0.026 0.000 1.080 3251 R CA 0.641 56.725 56.100 -0.027 0.000 0.995 3251 R CB -0.008 30.271 30.300 -0.034 0.000 0.875 3251 R HN 0.170 nan 8.270 nan 0.000 0.462 3252 L N 0.198 121.405 121.223 -0.027 0.000 2.640 3252 L HA 0.191 4.531 4.340 0.000 0.000 0.230 3252 L C 0.458 177.314 176.870 -0.024 0.000 1.123 3252 L CA -0.232 54.592 54.840 -0.026 0.000 0.900 3252 L CB 0.173 42.215 42.059 -0.030 0.000 1.146 3252 L HN 0.066 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 54.826 54.840 -0.023 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