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 1x8m_1_C DATA FIRST_RESID 3002 DATA SEQUENCE SLDVRQSIHS AHAKTLDTQG LRNEFLVEKV FVADEYTMVY SHIDRIIVGG DATA SEQUENCE IMPITKTVSV GGEVGKQLGV SYFLERRELG VINIGGAGTI TVDGQCYEIG DATA SEQUENCE HRDALYVGKG AKEVVFASID TGTPAKFYYN CAPAHTTYPT KKVTPDEVSP DATA SEQUENCE VTLGDNLTSN RRTINKYFVP DVLETCQLSM GLTELAPGNL WNTXXXXXXX DATA SEQUENCE XRMEVYFYFN MDDDACVFHM MGQPQETRHI VMHNEQAVIS PSWSIHSGVG DATA SEQUENCE TKAYTFIWGM VGENQVF 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 3002 S HA 0.000 nan 4.470 nan 0.000 0.327 3002 S C 0.000 174.596 174.600 -0.007 0.000 1.055 3002 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 3002 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3003 L N 3.222 124.442 121.223 -0.006 0.000 2.272 3003 L HA 0.623 4.963 4.340 0.000 0.000 0.289 3003 L C -0.408 176.470 176.870 0.013 0.000 1.032 3003 L CA -0.090 54.754 54.840 0.007 0.000 0.810 3003 L CB 1.234 43.282 42.059 -0.017 0.000 1.205 3003 L HN 0.120 nan 8.230 nan 0.000 0.422 3004 D N 4.302 124.721 120.400 0.031 0.000 2.346 3004 D HA 0.105 4.745 4.640 0.000 0.000 0.267 3004 D C -0.760 175.578 176.300 0.063 0.000 1.320 3004 D CA 0.249 54.271 54.000 0.036 0.000 0.951 3004 D CB 0.365 41.183 40.800 0.030 0.000 1.079 3004 D HN 0.270 nan 8.370 nan 0.000 0.509 3005 V N 5.755 125.703 119.914 0.057 0.000 2.435 3005 V HA 0.459 4.579 4.120 0.000 0.000 0.290 3005 V C 0.366 176.528 176.094 0.113 0.000 1.030 3005 V CA -0.816 61.541 62.300 0.096 0.000 0.881 3005 V CB 1.674 33.531 31.823 0.056 0.000 0.983 3005 V HN 0.340 nan 8.190 nan 0.000 0.445 3006 R N 3.777 124.363 120.500 0.144 0.000 2.393 3006 R HA 0.470 4.810 4.340 0.000 0.000 0.315 3006 R C -0.371 176.053 176.300 0.206 0.000 0.952 3006 R CA -0.493 55.670 56.100 0.104 0.000 0.842 3006 R CB 1.619 31.939 30.300 0.033 0.000 1.163 3006 R HN 0.746 nan 8.270 nan 0.000 0.450 3007 Q N 0.745 120.662 119.800 0.195 0.000 2.382 3007 Q HA 0.261 4.602 4.340 0.000 0.000 0.229 3007 Q C 0.035 176.141 176.000 0.176 0.000 1.006 3007 Q CA -0.385 55.562 55.803 0.240 0.000 0.916 3007 Q CB 0.898 29.715 28.738 0.131 0.000 1.235 3007 Q HN 0.604 nan 8.270 nan 0.000 0.512 3008 S N 0.948 116.768 115.700 0.200 0.000 2.513 3008 S HA 0.572 5.042 4.470 0.000 0.000 0.276 3008 S C -0.026 174.721 174.600 0.245 0.000 1.254 3008 S CA -0.892 57.439 58.200 0.218 0.000 1.053 3008 S CB 0.188 63.521 63.200 0.221 0.000 0.958 3008 S HN 0.561 nan 8.310 nan 0.000 0.491 3009 I N 0.021 120.788 120.570 0.328 0.000 2.530 3009 I HA 0.491 4.661 4.170 0.000 0.000 0.297 3009 I C 0.076 176.482 176.117 0.481 0.000 1.011 3009 I CA -0.918 60.615 61.300 0.388 0.000 1.107 3009 I CB 1.444 39.606 38.000 0.270 0.000 1.285 3009 I HN 0.714 nan 8.210 nan 0.000 0.436 3010 H N 4.367 123.598 119.070 0.268 0.000 2.871 3010 H HA 0.051 4.607 4.556 0.000 0.000 0.355 3010 H C 1.045 176.266 175.328 -0.179 0.000 1.092 3010 H CA 0.941 57.037 56.048 0.080 0.000 1.420 3010 H CB 1.654 31.456 29.762 0.065 0.000 1.400 3010 H HN 0.925 nan 8.280 nan 0.000 0.604 3011 S N 3.227 118.524 115.700 -0.673 0.000 2.382 3011 S HA -0.166 4.304 4.470 0.000 0.000 0.228 3011 S C 2.199 176.617 174.600 -0.303 0.000 1.027 3011 S CA 0.783 58.312 58.200 -1.118 0.000 0.991 3011 S CB -0.394 62.000 63.200 -1.342 0.000 0.823 3011 S HN 0.658 nan 8.310 nan 0.000 0.469 3012 A N 1.407 124.331 122.820 0.174 0.000 2.015 3012 A HA -0.070 4.250 4.320 0.000 0.000 0.219 3012 A C 2.105 179.731 177.584 0.070 0.000 1.163 3012 A CA 1.655 53.721 52.037 0.048 0.000 0.646 3012 A CB -0.988 17.975 19.000 -0.061 0.000 0.806 3012 A HN 0.706 nan 8.150 nan 0.000 0.448 3013 H N -0.007 119.069 119.070 0.011 0.000 2.403 3013 H HA 0.244 4.800 4.556 0.000 0.000 0.298 3013 H C 2.074 177.453 175.328 0.085 0.000 1.059 3013 H CA 1.361 57.428 56.048 0.032 0.000 1.363 3013 H CB -0.395 29.409 29.762 0.071 0.000 1.410 3013 H HN 0.319 nan 8.280 nan 0.000 0.528 3014 A N 1.183 124.025 122.820 0.035 0.000 1.930 3014 A HA -0.119 4.201 4.320 0.000 0.000 0.217 3014 A C 2.374 180.007 177.584 0.082 0.000 1.175 3014 A CA 1.512 53.605 52.037 0.094 0.000 0.627 3014 A CB -0.574 18.637 19.000 0.351 0.000 0.815 3014 A HN 0.490 nan 8.150 nan 0.000 0.443 3015 K N -0.033 120.382 120.400 0.025 0.000 2.113 3015 K HA -0.198 4.122 4.320 0.000 0.000 0.208 3015 K C 1.851 178.477 176.600 0.043 0.000 1.047 3015 K CA 2.054 58.355 56.287 0.023 0.000 0.928 3015 K CB -0.315 32.180 32.500 -0.008 0.000 0.716 3015 K HN 0.603 nan 8.250 nan 0.000 0.446 3016 T N -1.114 113.477 114.554 0.062 0.000 3.100 3016 T HA 0.145 4.495 4.350 0.000 0.000 0.253 3016 T C 0.791 175.532 174.700 0.069 0.000 1.118 3016 T CA -0.254 61.887 62.100 0.068 0.000 1.058 3016 T CB -0.171 68.753 68.868 0.093 0.000 0.953 3016 T HN 0.036 nan 8.240 nan 0.000 0.515 3017 L N 3.417 124.678 121.223 0.064 0.000 2.416 3017 L HA 0.312 4.652 4.340 0.000 0.000 0.272 3017 L C 0.675 177.579 176.870 0.058 0.000 1.161 3017 L CA -0.770 54.106 54.840 0.061 0.000 0.845 3017 L CB 0.357 42.458 42.059 0.070 0.000 1.119 3017 L HN 0.422 nan 8.230 nan 0.000 0.464 3018 D N 0.784 121.214 120.400 0.050 0.000 2.478 3018 D HA 0.087 4.728 4.640 0.000 0.000 0.269 3018 D C 0.944 177.268 176.300 0.040 0.000 1.232 3018 D CA -0.560 53.463 54.000 0.038 0.000 1.059 3018 D CB 0.326 41.146 40.800 0.034 0.000 1.104 3018 D HN 0.436 nan 8.370 nan 0.000 0.566 3019 T N -0.710 113.861 114.554 0.028 0.000 2.607 3019 T HA -0.251 4.099 4.350 0.000 0.000 0.267 3019 T C 1.587 176.316 174.700 0.049 0.000 1.049 3019 T CA 2.312 64.431 62.100 0.031 0.000 1.162 3019 T CB -0.377 68.510 68.868 0.031 0.000 0.863 3019 T HN 0.457 nan 8.240 nan 0.000 0.424 3020 Q N 0.741 120.567 119.800 0.044 0.000 2.124 3020 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 3020 Q C 2.363 178.390 176.000 0.046 0.000 0.977 3020 Q CA 1.868 57.697 55.803 0.043 0.000 0.850 3020 Q CB -1.011 27.747 28.738 0.034 0.000 0.901 3020 Q HN 0.551 nan 8.270 nan 0.000 0.429 3021 G N 0.172 109.001 108.800 0.048 0.000 2.421 3021 G HA2 -0.227 3.734 3.960 0.000 0.000 0.216 3021 G HA3 -0.227 3.734 3.960 0.000 0.000 0.216 3021 G C 1.338 176.277 174.900 0.065 0.000 1.171 3021 G CA 0.896 46.023 45.100 0.044 0.000 0.775 3021 G HN 0.392 nan 8.290 nan 0.000 0.543 3022 L N -0.199 121.103 121.223 0.130 0.000 2.046 3022 L HA -0.058 4.282 4.340 0.000 0.000 0.208 3022 L C 3.210 180.237 176.870 0.261 0.000 1.077 3022 L CA 1.026 56.034 54.840 0.280 0.000 0.747 3022 L CB -0.304 41.895 42.059 0.234 0.000 0.896 3022 L HN 0.152 nan 8.230 nan 0.000 0.432 3023 R N 0.066 120.651 120.500 0.141 0.000 2.073 3023 R HA -0.147 4.193 4.340 0.000 0.000 0.234 3023 R C 1.990 178.326 176.300 0.060 0.000 1.134 3023 R CA 1.807 57.971 56.100 0.107 0.000 0.952 3023 R CB -0.617 29.726 30.300 0.071 0.000 0.850 3023 R HN 0.539 nan 8.270 nan 0.000 0.433 3024 N N 0.039 118.752 118.700 0.023 0.000 2.223 3024 N HA -0.146 4.595 4.740 0.000 0.000 0.185 3024 N C 1.506 176.966 175.510 -0.083 0.000 1.016 3024 N CA 0.729 53.770 53.050 -0.016 0.000 0.863 3024 N CB 0.111 38.590 38.487 -0.012 0.000 0.983 3024 N HN 0.227 nan 8.380 nan 0.000 0.429 3025 E N 0.159 120.242 120.200 -0.195 0.000 2.075 3025 E HA 0.000 4.350 4.350 0.000 0.000 0.190 3025 E C 1.224 177.504 176.600 -0.534 0.000 0.969 3025 E CA 0.892 57.001 56.400 -0.484 0.000 0.815 3025 E CB -0.040 29.103 29.700 -0.929 0.000 0.776 3025 E HN 0.422 nan 8.360 nan 0.000 0.457 3026 F N 0.170 120.141 119.950 0.034 0.000 2.717 3026 F HA 0.246 4.773 4.527 0.000 0.000 0.297 3026 F C 1.243 177.047 175.800 0.008 0.000 1.113 3026 F CA -0.215 57.797 58.000 0.020 0.000 1.319 3026 F CB 0.617 39.627 39.000 0.016 0.000 1.097 3026 F HN -0.118 nan 8.300 nan 0.000 0.595 3027 L N 1.641 122.960 121.223 0.160 0.000 2.350 3027 L HA 0.442 4.782 4.340 0.000 0.000 0.275 3027 L C -0.653 176.255 176.870 0.064 0.000 1.099 3027 L CA -0.484 54.417 54.840 0.102 0.000 0.808 3027 L CB 1.650 43.761 42.059 0.087 0.000 1.149 3027 L HN -0.273 nan 8.230 nan 0.000 0.442 3028 V N 4.674 124.624 119.914 0.061 0.000 2.266 3028 V HA 0.100 4.220 4.120 0.000 0.000 0.271 3028 V C 0.766 176.888 176.094 0.047 0.000 1.032 3028 V CA -0.382 61.940 62.300 0.037 0.000 0.806 3028 V CB 1.173 33.009 31.823 0.021 0.000 1.052 3028 V HN 0.849 nan 8.190 nan 0.000 0.449 3029 E N 3.743 123.966 120.200 0.039 0.000 2.038 3029 E HA -0.124 4.226 4.350 0.000 0.000 0.195 3029 E C 0.580 177.205 176.600 0.041 0.000 1.000 3029 E CA 1.534 57.960 56.400 0.043 0.000 0.803 3029 E CB 0.249 29.968 29.700 0.030 0.000 0.750 3029 E HN 0.614 nan 8.360 nan 0.000 0.448 3030 K N -0.383 120.029 120.400 0.019 0.000 2.425 3030 K HA 0.254 4.574 4.320 0.000 0.000 0.259 3030 K C -0.153 176.424 176.600 -0.038 0.000 0.978 3030 K CA -0.377 55.918 56.287 0.014 0.000 0.883 3030 K CB 2.291 34.803 32.500 0.020 0.000 1.110 3030 K HN -0.082 nan 8.250 nan 0.000 0.436 3031 V N 2.586 122.435 119.914 -0.108 0.000 2.949 3031 V HA 0.138 4.258 4.120 0.000 0.000 0.245 3031 V C 0.111 175.979 176.094 -0.377 0.000 1.086 3031 V CA 0.568 62.656 62.300 -0.354 0.000 1.097 3031 V CB 0.026 31.467 31.823 -0.637 0.000 0.762 3031 V HN 0.568 nan 8.190 nan 0.000 0.470 3032 F N 0.171 120.165 119.950 0.073 0.000 2.427 3032 F HA 0.634 5.161 4.527 0.000 0.000 0.348 3032 F C -0.539 175.290 175.800 0.047 0.000 1.125 3032 F CA -0.859 57.177 58.000 0.060 0.000 0.989 3032 F CB 1.822 40.871 39.000 0.081 0.000 1.165 3032 F HN -0.259 nan 8.300 nan 0.000 0.442 3033 V N 3.418 123.473 119.914 0.235 0.000 2.483 3033 V HA 0.534 4.654 4.120 0.000 0.000 0.297 3033 V C 0.133 176.290 176.094 0.104 0.000 1.027 3033 V CA -1.206 61.169 62.300 0.125 0.000 0.855 3033 V CB 1.506 33.364 31.823 0.058 0.000 0.995 3033 V HN 0.877 nan 8.190 nan 0.000 0.424 3034 A N 3.602 126.469 122.820 0.079 0.000 2.603 3034 A HA 0.186 4.506 4.320 0.000 0.000 0.235 3034 A C 0.911 178.526 177.584 0.051 0.000 1.035 3034 A CA 0.618 52.690 52.037 0.058 0.000 0.755 3034 A CB -0.360 18.665 19.000 0.041 0.000 0.954 3034 A HN 1.085 nan 8.150 nan 0.000 0.511 3035 D N 0.752 121.189 120.400 0.061 0.000 2.860 3035 D HA -0.154 4.486 4.640 0.000 0.000 0.229 3035 D C 0.278 176.613 176.300 0.057 0.000 1.169 3035 D CA 2.111 56.149 54.000 0.063 0.000 0.737 3035 D CB -1.004 39.823 40.800 0.045 0.000 1.080 3035 D HN 0.861 nan 8.370 nan 0.000 0.424 3036 E N -1.278 118.960 120.200 0.063 0.000 2.459 3036 E HA 0.525 4.875 4.350 0.000 0.000 0.275 3036 E C -0.653 176.001 176.600 0.089 0.000 0.987 3036 E CA -1.079 55.328 56.400 0.013 0.000 0.828 3036 E CB 1.624 31.280 29.700 -0.073 0.000 1.428 3036 E HN 0.124 nan 8.360 nan 0.000 0.457 3037 Y N -1.666 118.658 120.300 0.039 0.000 2.462 3037 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 3037 Y C -0.612 175.312 175.900 0.040 0.000 0.976 3037 Y CA -0.856 57.267 58.100 0.039 0.000 1.044 3037 Y CB 1.408 39.856 38.460 -0.019 0.000 1.230 3037 Y HN 0.200 nan 8.280 nan 0.000 0.455 3038 T N 5.553 120.256 114.554 0.248 0.000 2.928 3038 T HA 0.634 4.984 4.350 0.000 0.000 0.284 3038 T C -1.018 173.837 174.700 0.258 0.000 1.008 3038 T CA -0.595 61.579 62.100 0.124 0.000 1.057 3038 T CB 0.768 69.640 68.868 0.007 0.000 1.018 3038 T HN 0.823 nan 8.240 nan 0.000 0.493 3039 M N 3.059 122.757 119.600 0.163 0.000 2.265 3039 M HA 0.503 4.984 4.480 0.000 0.000 0.262 3039 M C -2.280 174.077 176.300 0.095 0.000 1.026 3039 M CA -0.476 54.936 55.300 0.187 0.000 0.987 3039 M CB 1.218 34.003 32.600 0.309 0.000 1.937 3039 M HN 0.348 nan 8.290 nan 0.000 0.481 3040 V N 4.852 124.792 119.914 0.044 0.000 2.487 3040 V HA 0.427 4.547 4.120 0.000 0.000 0.298 3040 V C -1.476 174.664 176.094 0.077 0.000 1.028 3040 V CA -0.578 61.749 62.300 0.045 0.000 0.860 3040 V CB 1.828 33.647 31.823 -0.007 0.000 0.991 3040 V HN 0.783 nan 8.190 nan 0.000 0.427 3041 Y N 3.689 123.971 120.300 -0.030 0.000 2.342 3041 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 3041 Y C 0.398 176.241 175.900 -0.095 0.000 0.965 3041 Y CA -0.033 58.030 58.100 -0.061 0.000 1.159 3041 Y CB 1.613 40.022 38.460 -0.085 0.000 1.157 3041 Y HN 0.626 nan 8.280 nan 0.000 0.486 3042 S N 5.324 120.880 115.700 -0.240 0.000 2.433 3042 S HA 0.212 4.682 4.470 0.000 0.000 0.310 3042 S C 0.526 175.012 174.600 -0.190 0.000 1.097 3042 S CA -0.628 57.506 58.200 -0.110 0.000 1.103 3042 S CB 0.333 63.494 63.200 -0.065 0.000 0.992 3042 S HN 0.912 nan 8.310 nan 0.000 0.469 3043 H N 3.927 123.058 119.070 0.101 0.000 2.560 3043 H HA 0.081 4.637 4.556 0.000 0.000 0.283 3043 H C 0.222 175.588 175.328 0.063 0.000 1.028 3043 H CA 0.807 56.937 56.048 0.138 0.000 1.221 3043 H CB 0.040 29.915 29.762 0.187 0.000 1.363 3043 H HN 0.562 nan 8.280 nan 0.000 0.594 3044 I N 2.326 122.966 120.570 0.117 0.000 2.311 3044 I HA -0.073 4.097 4.170 0.000 0.000 0.297 3044 I C 0.161 176.291 176.117 0.021 0.000 1.131 3044 I CA 0.201 61.553 61.300 0.087 0.000 1.289 3044 I CB 0.271 38.317 38.000 0.077 0.000 1.446 3044 I HN 0.084 nan 8.210 nan 0.000 0.524 3045 D N 4.665 125.088 120.400 0.038 0.000 3.076 3045 D HA -0.228 4.412 4.640 0.000 0.000 0.218 3045 D C 0.556 176.819 176.300 -0.062 0.000 1.156 3045 D CA 0.573 54.577 54.000 0.007 0.000 0.921 3045 D CB -0.756 40.045 40.800 0.002 0.000 1.113 3045 D HN 0.714 nan 8.370 nan 0.000 0.418 3046 R N -1.132 119.292 120.500 -0.126 0.000 3.502 3046 R HA -0.209 4.131 4.340 0.000 0.000 0.266 3046 R C 0.369 176.415 176.300 -0.423 0.000 1.077 3046 R CA 0.714 56.593 56.100 -0.369 0.000 0.718 3046 R CB -1.070 29.134 30.300 -0.159 0.000 1.120 3046 R HN 0.348 nan 8.270 nan 0.000 0.457 3047 I N 1.398 121.783 120.570 -0.308 0.000 2.519 3047 I HA 0.181 4.351 4.170 0.000 0.000 0.287 3047 I C 0.781 176.730 176.117 -0.280 0.000 1.047 3047 I CA -0.741 60.424 61.300 -0.225 0.000 1.381 3047 I CB 0.718 38.641 38.000 -0.129 0.000 1.417 3047 I HN 0.097 nan 8.210 nan 0.000 0.540 3048 I N 6.586 127.056 120.570 -0.167 0.000 2.530 3048 I HA 0.660 4.830 4.170 0.000 0.000 0.297 3048 I C -0.848 175.204 176.117 -0.107 0.000 1.011 3048 I CA -0.250 61.001 61.300 -0.082 0.000 1.107 3048 I CB 1.918 39.986 38.000 0.115 0.000 1.285 3048 I HN 0.184 nan 8.210 nan 0.000 0.436 3049 V N 5.773 125.569 119.914 -0.197 0.000 2.914 3049 V HA 1.053 5.173 4.120 0.000 0.000 0.314 3049 V C 0.373 176.087 176.094 -0.635 0.000 1.084 3049 V CA 0.066 62.079 62.300 -0.479 0.000 0.963 3049 V CB 1.222 32.874 31.823 -0.284 0.000 1.025 3049 V HN 1.244 nan 8.190 nan 0.000 0.432 3050 G N 1.022 109.101 108.800 -1.202 0.000 2.349 3050 G HA2 0.645 4.606 3.960 0.000 0.000 0.294 3050 G HA3 0.645 4.606 3.960 0.000 0.000 0.294 3050 G C -0.854 173.534 174.900 -0.852 0.000 1.380 3050 G CA 0.072 44.678 45.100 -0.822 0.000 0.811 3050 G HN 1.141 nan 8.290 nan 0.000 0.519 3051 G N -1.298 107.362 108.800 -0.234 0.000 2.642 3051 G HA2 0.729 4.689 3.960 0.000 0.000 0.293 3051 G HA3 0.729 4.689 3.960 0.000 0.000 0.293 3051 G C -1.384 173.732 174.900 0.361 0.000 1.341 3051 G CA -0.743 44.379 45.100 0.037 0.000 0.916 3051 G HN 0.803 nan 8.290 nan 0.000 0.474 3052 I N 0.861 121.702 120.570 0.452 0.000 2.534 3052 I HA 0.351 4.521 4.170 0.000 0.000 0.286 3052 I C -0.551 175.694 176.117 0.214 0.000 1.094 3052 I CA -0.327 61.113 61.300 0.234 0.000 1.055 3052 I CB 2.291 40.184 38.000 -0.179 0.000 1.225 3052 I HN 0.356 nan 8.210 nan 0.000 0.435 3053 M N 9.237 128.929 119.600 0.153 0.000 2.066 3053 M HA 0.423 4.903 4.480 0.000 0.000 0.264 3053 M C -2.764 173.574 176.300 0.064 0.000 0.886 3053 M CA -1.558 53.737 55.300 -0.008 0.000 0.810 3053 M CB 1.362 33.895 32.600 -0.113 0.000 1.451 3053 M HN 0.129 nan 8.290 nan 0.000 0.373 3054 P HA 0.199 nan 4.420 nan 0.000 0.276 3054 P C -0.434 176.910 177.300 0.073 0.000 1.235 3054 P CA 0.024 63.199 63.100 0.125 0.000 0.772 3054 P CB 1.646 33.465 31.700 0.198 0.000 0.871 3055 I N 2.494 123.098 120.570 0.057 0.000 3.632 3055 I HA -0.008 4.163 4.170 0.000 0.000 0.246 3055 I C 2.093 178.233 176.117 0.038 0.000 1.125 3055 I CA 0.795 62.117 61.300 0.037 0.000 1.519 3055 I CB -0.493 37.522 38.000 0.025 0.000 1.555 3055 I HN 0.287 nan 8.210 nan 0.000 0.452 3056 T N -1.518 113.058 114.554 0.036 0.000 3.044 3056 T HA 0.178 4.528 4.350 0.000 0.000 0.250 3056 T C 0.611 175.333 174.700 0.037 0.000 1.081 3056 T CA 0.122 62.241 62.100 0.031 0.000 1.040 3056 T CB 0.326 69.209 68.868 0.025 0.000 0.962 3056 T HN 0.073 nan 8.240 nan 0.000 0.506 3057 K N -0.359 120.069 120.400 0.047 0.000 2.208 3057 K HA 0.606 4.926 4.320 0.000 0.000 0.241 3057 K C -1.127 175.517 176.600 0.073 0.000 1.087 3057 K CA -0.764 55.554 56.287 0.053 0.000 0.883 3057 K CB 2.174 34.705 32.500 0.050 0.000 1.360 3057 K HN -0.030 nan 8.250 nan 0.000 0.496 3058 T N 0.238 114.838 114.554 0.076 0.000 2.932 3058 T HA 0.565 4.916 4.350 0.000 0.000 0.289 3058 T C -1.563 173.209 174.700 0.120 0.000 1.039 3058 T CA -0.606 61.552 62.100 0.097 0.000 1.024 3058 T CB 1.337 70.244 68.868 0.064 0.000 1.090 3058 T HN 0.213 nan 8.240 nan 0.000 0.496 3059 V N 2.741 122.758 119.914 0.173 0.000 2.588 3059 V HA 0.663 4.783 4.120 0.000 0.000 0.304 3059 V C -0.379 175.846 176.094 0.219 0.000 1.042 3059 V CA -0.702 61.724 62.300 0.210 0.000 0.877 3059 V CB 2.000 33.978 31.823 0.258 0.000 0.996 3059 V HN 0.946 nan 8.190 nan 0.000 0.425 3060 S N 2.582 118.377 115.700 0.157 0.000 2.542 3060 S HA 0.794 5.265 4.470 0.000 0.000 0.293 3060 S C -0.941 173.668 174.600 0.015 0.000 1.089 3060 S CA -0.640 57.604 58.200 0.072 0.000 0.961 3060 S CB 2.250 65.458 63.200 0.014 0.000 1.062 3060 S HN 0.674 nan 8.310 nan 0.000 0.483 3061 V N 1.726 121.606 119.914 -0.057 0.000 2.686 3061 V HA 0.908 5.029 4.120 0.000 0.000 0.306 3061 V C 0.149 176.202 176.094 -0.069 0.000 1.065 3061 V CA 0.534 62.710 62.300 -0.206 0.000 0.894 3061 V CB 1.189 32.772 31.823 -0.400 0.000 1.004 3061 V HN 1.092 nan 8.190 nan 0.000 0.424 3062 G N 4.213 112.981 108.800 -0.054 0.000 3.307 3062 G HA2 0.288 4.249 3.960 0.000 0.000 0.147 3062 G HA3 0.288 4.249 3.960 0.000 0.000 0.147 3062 G C 0.905 175.865 174.900 0.100 0.000 1.183 3062 G CA 0.665 45.804 45.100 0.064 0.000 1.485 3062 G HN 1.268 nan 8.290 nan 0.000 0.726 3063 G N 0.421 109.264 108.800 0.073 0.000 2.414 3063 G HA2 0.017 3.977 3.960 0.000 0.000 0.215 3063 G HA3 0.017 3.977 3.960 0.000 0.000 0.215 3063 G C 1.347 176.275 174.900 0.047 0.000 1.188 3063 G CA 1.605 46.758 45.100 0.087 0.000 0.783 3063 G HN 0.536 nan 8.290 nan 0.000 0.537 3064 E N -0.025 120.188 120.200 0.021 0.000 2.153 3064 E HA -0.082 4.268 4.350 0.000 0.000 0.194 3064 E C 2.676 179.273 176.600 -0.004 0.000 0.988 3064 E CA 0.788 57.197 56.400 0.015 0.000 0.811 3064 E CB -0.061 29.653 29.700 0.025 0.000 0.746 3064 E HN 0.315 nan 8.360 nan 0.000 0.466 3065 V N 0.651 120.531 119.914 -0.056 0.000 2.379 3065 V HA -0.138 3.982 4.120 0.000 0.000 0.245 3065 V C 2.362 178.413 176.094 -0.072 0.000 1.044 3065 V CA 1.860 64.073 62.300 -0.145 0.000 1.036 3065 V CB -0.768 30.779 31.823 -0.459 0.000 0.664 3065 V HN 0.386 nan 8.190 nan 0.000 0.453 3066 G N -0.078 108.723 108.800 0.003 0.000 2.450 3066 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 3066 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 3066 G C 1.626 176.537 174.900 0.019 0.000 1.130 3066 G CA 0.931 46.060 45.100 0.049 0.000 0.760 3066 G HN 0.483 nan 8.290 nan 0.000 0.557 3067 K N 0.116 120.524 120.400 0.013 0.000 2.032 3067 K HA -0.141 4.179 4.320 0.000 0.000 0.209 3067 K C 2.690 179.286 176.600 -0.005 0.000 1.048 3067 K CA 1.519 57.810 56.287 0.006 0.000 0.927 3067 K CB -0.252 32.253 32.500 0.009 0.000 0.712 3067 K HN 0.361 nan 8.250 nan 0.000 0.441 3068 Q N 0.413 120.207 119.800 -0.010 0.000 2.234 3068 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 3068 Q C 1.796 177.773 176.000 -0.038 0.000 0.980 3068 Q CA 1.028 56.817 55.803 -0.024 0.000 0.869 3068 Q CB -0.062 28.663 28.738 -0.021 0.000 0.912 3068 Q HN 0.361 nan 8.270 nan 0.000 0.436 3069 L N -1.035 120.181 121.223 -0.011 0.000 2.607 3069 L HA 0.202 4.542 4.340 0.000 0.000 0.228 3069 L C 0.917 177.784 176.870 -0.004 0.000 1.123 3069 L CA 0.214 55.055 54.840 0.001 0.000 0.890 3069 L CB 0.211 42.323 42.059 0.088 0.000 1.103 3069 L HN 0.314 nan 8.230 nan 0.000 0.468 3070 G N 1.281 110.074 108.800 -0.011 0.000 2.182 3070 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 3070 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 3070 G C -0.035 174.854 174.900 -0.018 0.000 1.042 3070 G CA 0.240 45.333 45.100 -0.012 0.000 0.775 3070 G HN 0.278 nan 8.290 nan 0.000 0.501 3071 V N -4.699 115.200 119.914 -0.026 0.000 3.181 3071 V HA 0.871 4.991 4.120 0.000 0.000 0.308 3071 V C 1.170 177.232 176.094 -0.053 0.000 1.214 3071 V CA 0.377 62.637 62.300 -0.067 0.000 1.053 3071 V CB 1.099 32.845 31.823 -0.129 0.000 1.069 3071 V HN 0.282 nan 8.190 nan 0.000 0.441 3072 S N 0.405 116.059 115.700 -0.076 0.000 2.368 3072 S HA 0.056 4.526 4.470 0.000 0.000 0.225 3072 S C 0.212 174.921 174.600 0.180 0.000 1.030 3072 S CA 2.304 60.545 58.200 0.070 0.000 0.999 3072 S CB -0.569 62.749 63.200 0.196 0.000 0.844 3072 S HN 1.074 nan 8.310 nan 0.000 0.459 3073 Y N -3.621 116.694 120.300 0.025 0.000 2.571 3073 Y HA 0.516 5.066 4.550 0.000 0.000 0.341 3073 Y C 0.617 176.579 175.900 0.104 0.000 1.076 3073 Y CA -1.863 56.263 58.100 0.044 0.000 1.029 3073 Y CB 0.081 38.550 38.460 0.016 0.000 1.308 3073 Y HN -0.056 nan 8.280 nan 0.000 0.461 3074 F N 1.389 121.353 119.950 0.022 0.000 2.054 3074 F HA -0.317 4.210 4.527 0.000 0.000 0.294 3074 F C 1.071 176.810 175.800 -0.103 0.000 1.126 3074 F CA 2.019 59.983 58.000 -0.060 0.000 1.226 3074 F CB 0.077 39.029 39.000 -0.081 0.000 0.947 3074 F HN 0.529 nan 8.300 nan 0.000 0.509 3075 L N 0.455 121.622 121.223 -0.093 0.000 2.779 3075 L HA 0.029 4.369 4.340 0.000 0.000 0.239 3075 L C 1.549 178.285 176.870 -0.224 0.000 1.245 3075 L CA 0.025 54.706 54.840 -0.265 0.000 1.064 3075 L CB -0.558 41.353 42.059 -0.248 0.000 1.350 3075 L HN 0.349 nan 8.230 nan 0.000 0.455 3076 E N 1.270 121.140 120.200 -0.550 0.000 2.110 3076 E HA -0.129 4.221 4.350 0.000 0.000 0.193 3076 E C 0.992 177.414 176.600 -0.296 0.000 0.988 3076 E CA 0.901 56.839 56.400 -0.771 0.000 0.804 3076 E CB 0.408 29.502 29.700 -1.010 0.000 0.745 3076 E HN 0.397 nan 8.360 nan 0.000 0.458 3077 R N 0.119 120.489 120.500 -0.217 0.000 2.698 3077 R HA 0.332 4.672 4.340 0.000 0.000 0.422 3077 R C -0.461 175.780 176.300 -0.097 0.000 1.073 3077 R CA -0.064 55.972 56.100 -0.106 0.000 1.054 3077 R CB 0.984 31.248 30.300 -0.061 0.000 1.373 3077 R HN -0.011 nan 8.270 nan 0.000 0.593 3078 R N 0.632 121.032 120.500 -0.167 0.000 2.781 3078 R HA 0.298 4.638 4.340 0.000 0.000 0.269 3078 R C -0.800 175.347 176.300 -0.255 0.000 1.025 3078 R CA -0.822 55.154 56.100 -0.208 0.000 0.914 3078 R CB 2.155 32.274 30.300 -0.302 0.000 1.236 3078 R HN 0.159 nan 8.270 nan 0.000 0.465 3079 E N 1.543 121.595 120.200 -0.247 0.000 2.256 3079 E HA 0.522 4.872 4.350 0.000 0.000 0.267 3079 E C -1.408 174.975 176.600 -0.361 0.000 0.892 3079 E CA -0.965 55.249 56.400 -0.309 0.000 0.775 3079 E CB 2.286 31.937 29.700 -0.080 0.000 1.207 3079 E HN 0.196 nan 8.360 nan 0.000 0.420 3080 L N 1.316 122.242 121.223 -0.495 0.000 2.346 3080 L HA 0.697 5.037 4.340 0.000 0.000 0.276 3080 L C -0.584 176.096 176.870 -0.317 0.000 1.006 3080 L CA -0.193 54.430 54.840 -0.362 0.000 0.817 3080 L CB 2.034 43.868 42.059 -0.376 0.000 1.272 3080 L HN 0.760 nan 8.230 nan 0.000 0.421 3081 G N 4.362 113.084 108.800 -0.130 0.000 2.574 3081 G HA2 0.610 4.571 3.960 0.000 0.000 0.306 3081 G HA3 0.610 4.571 3.960 0.000 0.000 0.306 3081 G C -1.694 173.309 174.900 0.172 0.000 1.334 3081 G CA -0.371 44.699 45.100 -0.050 0.000 0.954 3081 G HN 0.510 nan 8.290 nan 0.000 0.500 3082 V N 3.532 123.618 119.914 0.287 0.000 2.656 3082 V HA 0.575 4.695 4.120 0.000 0.000 0.307 3082 V C -0.329 175.911 176.094 0.243 0.000 1.051 3082 V CA -0.692 61.759 62.300 0.252 0.000 0.893 3082 V CB 1.844 33.814 31.823 0.245 0.000 0.999 3082 V HN 0.671 nan 8.190 nan 0.000 0.426 3083 I N 3.340 123.990 120.570 0.135 0.000 2.499 3083 I HA 0.383 4.553 4.170 0.000 0.000 0.288 3083 I C -0.588 175.545 176.117 0.027 0.000 1.048 3083 I CA -0.588 60.684 61.300 -0.047 0.000 1.062 3083 I CB 2.181 39.986 38.000 -0.325 0.000 1.238 3083 I HN 0.590 nan 8.210 nan 0.000 0.426 3084 N N 5.563 124.261 118.700 -0.002 0.000 2.422 3084 N HA 0.258 4.998 4.740 0.000 0.000 0.264 3084 N C 0.167 175.509 175.510 -0.280 0.000 1.063 3084 N CA 0.048 53.006 53.050 -0.154 0.000 0.959 3084 N CB 1.097 39.492 38.487 -0.154 0.000 1.087 3084 N HN 0.513 nan 8.380 nan 0.000 0.483 3085 I N 2.035 122.436 120.570 -0.281 0.000 3.462 3085 I HA 0.291 4.461 4.170 0.000 0.000 0.290 3085 I C 1.437 177.519 176.117 -0.058 0.000 1.236 3085 I CA 0.297 61.440 61.300 -0.262 0.000 1.418 3085 I CB -0.355 37.492 38.000 -0.254 0.000 1.102 3085 I HN 0.659 nan 8.210 nan 0.000 0.441 3086 G N -0.817 107.897 108.800 -0.145 0.000 2.773 3086 G HA2 0.498 4.458 3.960 0.000 0.000 0.186 3086 G HA3 0.498 4.458 3.960 0.000 0.000 0.186 3086 G C 0.347 175.285 174.900 0.062 0.000 1.411 3086 G CA -0.014 45.055 45.100 -0.052 0.000 1.054 3086 G HN 0.333 nan 8.290 nan 0.000 0.579 3087 G N -1.016 107.756 108.800 -0.048 0.000 2.651 3087 G HA2 0.552 4.512 3.960 0.000 0.000 0.260 3087 G HA3 0.552 4.512 3.960 0.000 0.000 0.260 3087 G C 0.508 175.395 174.900 -0.022 0.000 1.216 3087 G CA 0.376 45.464 45.100 -0.021 0.000 0.913 3087 G HN 1.072 nan 8.290 nan 0.000 0.535 3088 A N -1.028 121.804 122.820 0.020 0.000 2.561 3088 A HA 0.562 4.882 4.320 0.000 0.000 0.234 3088 A C 0.915 178.530 177.584 0.051 0.000 1.055 3088 A CA 0.968 53.034 52.037 0.049 0.000 0.756 3088 A CB -0.111 18.923 19.000 0.056 0.000 0.986 3088 A HN 1.834 nan 8.150 nan 0.000 0.505 3089 G N -0.594 108.277 108.800 0.119 0.000 2.706 3089 G HA2 0.621 4.582 3.960 0.000 0.000 0.307 3089 G HA3 0.621 4.582 3.960 0.000 0.000 0.307 3089 G C -0.917 174.167 174.900 0.306 0.000 1.307 3089 G CA 0.157 45.391 45.100 0.223 0.000 0.790 3089 G HN 0.917 nan 8.290 nan 0.000 0.503 3090 T N -0.161 114.614 114.554 0.369 0.000 2.916 3090 T HA 0.620 4.970 4.350 0.000 0.000 0.305 3090 T C -1.490 173.260 174.700 0.085 0.000 1.119 3090 T CA -0.313 61.916 62.100 0.214 0.000 1.008 3090 T CB 1.394 70.331 68.868 0.116 0.000 1.129 3090 T HN 0.684 nan 8.240 nan 0.000 0.480 3091 I N 2.804 123.363 120.570 -0.018 0.000 2.497 3091 I HA 0.465 4.636 4.170 0.000 0.000 0.284 3091 I C -0.872 175.159 176.117 -0.143 0.000 1.060 3091 I CA -0.298 60.836 61.300 -0.277 0.000 1.071 3091 I CB 1.537 39.296 38.000 -0.402 0.000 1.216 3091 I HN 0.506 nan 8.210 nan 0.000 0.442 3092 T N 6.915 121.333 114.554 -0.227 0.000 2.753 3092 T HA 0.352 4.702 4.350 0.000 0.000 0.297 3092 T C -0.269 174.334 174.700 -0.162 0.000 0.981 3092 T CA -0.315 61.702 62.100 -0.138 0.000 0.956 3092 T CB 1.181 69.972 68.868 -0.128 0.000 0.936 3092 T HN 0.284 nan 8.240 nan 0.000 0.463 3093 V N 4.510 124.391 119.914 -0.055 0.000 2.334 3093 V HA 0.202 4.322 4.120 0.000 0.000 0.267 3093 V C 0.132 176.185 176.094 -0.069 0.000 1.040 3093 V CA -0.774 61.486 62.300 -0.066 0.000 0.866 3093 V CB 0.437 32.279 31.823 0.032 0.000 1.019 3093 V HN 0.922 nan 8.190 nan 0.000 0.468 3094 D N 4.952 125.289 120.400 -0.105 0.000 2.697 3094 D HA -0.205 4.436 4.640 0.000 0.000 0.235 3094 D C 1.352 177.596 176.300 -0.093 0.000 1.167 3094 D CA 1.659 55.596 54.000 -0.103 0.000 0.656 3094 D CB -1.033 39.705 40.800 -0.104 0.000 1.025 3094 D HN 1.241 nan 8.370 nan 0.000 0.419 3095 G N -0.011 108.731 108.800 -0.097 0.000 2.363 3095 G HA2 -0.395 3.565 3.960 0.000 0.000 0.238 3095 G HA3 -0.395 3.565 3.960 0.000 0.000 0.238 3095 G C 0.323 175.153 174.900 -0.116 0.000 1.062 3095 G CA 0.516 45.559 45.100 -0.095 0.000 0.629 3095 G HN 0.604 nan 8.290 nan 0.000 0.514 3096 Q N 1.007 120.727 119.800 -0.133 0.000 2.296 3096 Q HA 0.469 4.810 4.340 0.000 0.000 0.263 3096 Q C 0.416 176.239 176.000 -0.295 0.000 1.026 3096 Q CA -0.227 55.439 55.803 -0.230 0.000 0.912 3096 Q CB 0.337 28.923 28.738 -0.252 0.000 1.198 3096 Q HN 0.556 nan 8.270 nan 0.000 0.407 3097 C N 6.022 125.146 119.300 -0.293 0.000 2.452 3097 C HA 0.480 4.940 4.460 0.000 0.000 0.379 3097 C C -1.129 173.668 174.990 -0.321 0.000 1.275 3097 C CA -0.378 58.511 59.018 -0.215 0.000 2.056 3097 C CB -0.583 27.085 27.740 -0.119 0.000 2.506 3097 C HN 0.826 nan 8.230 nan 0.000 0.560 3098 Y N 3.122 123.397 120.300 -0.042 0.000 2.376 3098 Y HA 0.416 4.967 4.550 0.000 0.000 0.340 3098 Y C 0.330 176.245 175.900 0.024 0.000 0.965 3098 Y CA -0.478 57.617 58.100 -0.008 0.000 1.078 3098 Y CB 1.197 39.649 38.460 -0.013 0.000 1.193 3098 Y HN 0.607 nan 8.280 nan 0.000 0.452 3099 E N 4.595 124.913 120.200 0.198 0.000 2.089 3099 E HA 0.354 4.704 4.350 0.000 0.000 0.284 3099 E C -1.185 175.528 176.600 0.188 0.000 1.023 3099 E CA -0.692 55.804 56.400 0.161 0.000 0.819 3099 E CB 0.760 30.527 29.700 0.111 0.000 1.076 3099 E HN 0.389 nan 8.360 nan 0.000 0.396 3100 I N 0.542 121.245 120.570 0.223 0.000 2.359 3100 I HA 0.399 4.569 4.170 0.000 0.000 0.284 3100 I C 0.607 176.844 176.117 0.200 0.000 1.018 3100 I CA -0.831 60.609 61.300 0.233 0.000 1.173 3100 I CB 1.176 39.365 38.000 0.316 0.000 1.326 3100 I HN 0.354 nan 8.210 nan 0.000 0.462 3101 G N 3.908 112.797 108.800 0.148 0.000 2.535 3101 G HA2 0.113 4.073 3.960 0.000 0.000 0.282 3101 G HA3 0.113 4.073 3.960 0.000 0.000 0.282 3101 G C -0.436 174.536 174.900 0.119 0.000 1.350 3101 G CA -0.598 44.578 45.100 0.126 0.000 1.039 3101 G HN 0.848 nan 8.290 nan 0.000 0.509 3102 H N 0.783 119.869 119.070 0.026 0.000 3.070 3102 H HA 0.004 4.560 4.556 0.000 0.000 0.313 3102 H C 0.687 176.046 175.328 0.052 0.000 0.997 3102 H CA 0.599 56.655 56.048 0.013 0.000 1.438 3102 H CB 0.216 29.986 29.762 0.013 0.000 1.455 3102 H HN 0.588 nan 8.280 nan 0.000 0.575 3103 R N 1.924 122.189 120.500 -0.391 0.000 3.963 3103 R HA -0.171 4.170 4.340 0.000 0.000 0.394 3103 R C -0.654 175.686 176.300 0.066 0.000 1.131 3103 R CA 0.787 56.770 56.100 -0.195 0.000 1.059 3103 R CB -1.901 28.357 30.300 -0.071 0.000 1.614 3103 R HN 0.627 nan 8.270 nan 0.000 0.546 3104 D N 0.114 120.555 120.400 0.067 0.000 2.312 3104 D HA 0.687 5.327 4.640 0.000 0.000 0.248 3104 D C 0.187 176.576 176.300 0.149 0.000 1.086 3104 D CA 0.313 54.406 54.000 0.155 0.000 0.948 3104 D CB 1.411 42.297 40.800 0.143 0.000 1.162 3104 D HN 0.316 nan 8.370 nan 0.000 0.446 3105 A N 0.874 123.814 122.820 0.201 0.000 2.527 3105 A HA 0.742 5.062 4.320 0.000 0.000 0.293 3105 A C -1.710 176.031 177.584 0.260 0.000 1.117 3105 A CA -0.539 51.615 52.037 0.195 0.000 0.723 3105 A CB 1.511 20.562 19.000 0.084 0.000 1.313 3105 A HN 0.392 nan 8.150 nan 0.000 0.411 3106 L N 0.241 121.667 121.223 0.339 0.000 2.455 3106 L HA 0.644 4.984 4.340 0.000 0.000 0.264 3106 L C -1.657 175.308 176.870 0.159 0.000 0.968 3106 L CA -0.314 54.627 54.840 0.168 0.000 0.827 3106 L CB 1.942 43.975 42.059 -0.043 0.000 1.317 3106 L HN 0.763 nan 8.230 nan 0.000 0.407 3107 Y N 4.899 125.100 120.300 -0.164 0.000 2.341 3107 Y HA 0.764 5.314 4.550 0.000 0.000 0.338 3107 Y C -1.419 174.300 175.900 -0.302 0.000 0.965 3107 Y CA -0.780 57.047 58.100 -0.455 0.000 1.108 3107 Y CB 1.659 39.712 38.460 -0.678 0.000 1.180 3107 Y HN 0.347 nan 8.280 nan 0.000 0.458 3108 V N 7.090 126.451 119.914 -0.922 0.000 2.378 3108 V HA 0.559 4.679 4.120 0.000 0.000 0.288 3108 V C 0.625 176.148 176.094 -0.951 0.000 1.016 3108 V CA -0.397 61.476 62.300 -0.711 0.000 0.840 3108 V CB 0.932 32.491 31.823 -0.441 0.000 0.994 3108 V HN 1.031 nan 8.190 nan 0.000 0.431 3109 G N 3.044 111.420 108.800 -0.707 0.000 2.588 3109 G HA2 0.316 4.277 3.960 0.000 0.000 0.281 3109 G HA3 0.316 4.277 3.960 0.000 0.000 0.281 3109 G C -0.104 174.657 174.900 -0.232 0.000 1.236 3109 G CA -0.644 44.203 45.100 -0.422 0.000 0.969 3109 G HN 0.736 nan 8.290 nan 0.000 0.504 3110 K N -0.392 119.930 120.400 -0.130 0.000 2.491 3110 K HA 0.337 4.658 4.320 0.000 0.000 0.279 3110 K C 1.193 177.775 176.600 -0.031 0.000 1.026 3110 K CA 1.139 57.374 56.287 -0.087 0.000 1.070 3110 K CB -0.110 32.353 32.500 -0.061 0.000 0.887 3110 K HN 1.024 nan 8.250 nan 0.000 0.481 3111 G N 2.388 111.218 108.800 0.050 0.000 2.541 3111 G HA2 -0.219 3.741 3.960 0.000 0.000 0.201 3111 G HA3 -0.219 3.741 3.960 0.000 0.000 0.201 3111 G C 0.018 174.976 174.900 0.097 0.000 1.026 3111 G CA -0.154 45.019 45.100 0.120 0.000 0.687 3111 G HN 0.959 nan 8.290 nan 0.000 0.492 3112 A N 1.192 124.014 122.820 0.004 0.000 2.566 3112 A HA 0.482 4.802 4.320 0.000 0.000 0.245 3112 A C 1.522 179.057 177.584 -0.081 0.000 1.056 3112 A CA 1.371 53.367 52.037 -0.069 0.000 0.757 3112 A CB 0.324 19.258 19.000 -0.109 0.000 0.979 3112 A HN 0.298 nan 8.150 nan 0.000 0.508 3113 K N 1.179 121.412 120.400 -0.278 0.000 2.098 3113 K HA 0.042 4.362 4.320 0.000 0.000 0.203 3113 K C 0.614 177.106 176.600 -0.179 0.000 1.051 3113 K CA 1.212 57.202 56.287 -0.496 0.000 0.957 3113 K CB 0.185 32.366 32.500 -0.533 0.000 0.738 3113 K HN 0.885 nan 8.250 nan 0.000 0.447 3114 E N 0.249 120.367 120.200 -0.136 0.000 2.321 3114 E HA 0.282 4.632 4.350 0.000 0.000 0.278 3114 E C -1.731 174.787 176.600 -0.137 0.000 0.902 3114 E CA -0.451 55.891 56.400 -0.096 0.000 0.758 3114 E CB 2.125 31.765 29.700 -0.099 0.000 1.213 3114 E HN -0.263 nan 8.360 nan 0.000 0.426 3115 V N 3.965 123.780 119.914 -0.164 0.000 2.444 3115 V HA 0.421 4.541 4.120 0.000 0.000 0.294 3115 V C -0.514 175.307 176.094 -0.455 0.000 1.022 3115 V CA -0.829 61.264 62.300 -0.344 0.000 0.850 3115 V CB 1.583 33.165 31.823 -0.403 0.000 0.992 3115 V HN 0.505 nan 8.190 nan 0.000 0.426 3116 V N 5.369 124.983 119.914 -0.501 0.000 2.384 3116 V HA 0.522 4.642 4.120 0.000 0.000 0.287 3116 V C -0.587 175.183 176.094 -0.540 0.000 1.020 3116 V CA -0.425 61.648 62.300 -0.378 0.000 0.850 3116 V CB 1.300 33.015 31.823 -0.181 0.000 0.987 3116 V HN 0.651 nan 8.190 nan 0.000 0.436 3117 F N 3.068 122.936 119.950 -0.137 0.000 2.404 3117 F HA 0.829 5.356 4.527 0.000 0.000 0.339 3117 F C 0.511 176.327 175.800 0.026 0.000 1.105 3117 F CA -0.290 57.599 58.000 -0.185 0.000 1.087 3117 F CB 1.808 40.666 39.000 -0.236 0.000 1.143 3117 F HN 0.604 nan 8.300 nan 0.000 0.491 3118 A N 1.312 124.314 122.820 0.303 0.000 2.604 3118 A HA 0.744 5.064 4.320 0.000 0.000 0.295 3118 A C -1.196 176.577 177.584 0.316 0.000 1.067 3118 A CA -0.755 51.438 52.037 0.261 0.000 0.683 3118 A CB 1.204 20.283 19.000 0.133 0.000 1.281 3118 A HN 0.560 nan 8.150 nan 0.000 0.407 3119 S N 0.604 116.425 115.700 0.202 0.000 2.565 3119 S HA 0.548 5.018 4.470 0.000 0.000 0.290 3119 S C 0.682 175.337 174.600 0.092 0.000 1.150 3119 S CA -0.260 58.018 58.200 0.130 0.000 1.058 3119 S CB 1.088 64.326 63.200 0.063 0.000 1.032 3119 S HN 1.073 nan 8.310 nan 0.000 0.510 3120 I N -0.898 119.715 120.570 0.072 0.000 3.850 3120 I HA 0.548 4.719 4.170 0.000 0.000 0.333 3120 I C -0.493 175.645 176.117 0.035 0.000 1.511 3120 I CA -0.106 61.227 61.300 0.055 0.000 1.199 3120 I CB -0.301 37.733 38.000 0.058 0.000 1.217 3120 I HN 0.450 nan 8.210 nan 0.000 0.423 3121 D N 0.634 121.051 120.400 0.029 0.000 2.365 3121 D HA -0.061 4.579 4.640 0.000 0.000 0.131 3121 D C 0.943 177.249 176.300 0.010 0.000 1.072 3121 D CA 0.442 54.452 54.000 0.017 0.000 1.280 3121 D CB 0.675 41.481 40.800 0.011 0.000 2.399 3121 D HN 0.259 nan 8.370 nan 0.000 0.669 3122 T N 0.009 114.571 114.554 0.013 0.000 2.946 3122 T HA -0.031 4.319 4.350 0.000 0.000 0.271 3122 T C 1.944 176.645 174.700 0.002 0.000 1.104 3122 T CA 1.419 63.525 62.100 0.009 0.000 1.114 3122 T CB -0.199 68.677 68.868 0.014 0.000 0.867 3122 T HN 0.397 nan 8.240 nan 0.000 0.513 3123 G N 1.916 110.716 108.800 0.000 0.000 2.421 3123 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 3123 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 3123 G C 1.071 175.965 174.900 -0.010 0.000 1.171 3123 G CA 1.088 46.186 45.100 -0.003 0.000 0.775 3123 G HN 0.786 nan 8.290 nan 0.000 0.543 3124 T N -0.422 114.122 114.554 -0.016 0.000 3.410 3124 T HA 0.536 4.886 4.350 0.000 0.000 0.328 3124 T C -2.720 171.955 174.700 -0.043 0.000 1.567 3124 T CA -1.679 60.404 62.100 -0.028 0.000 1.626 3124 T CB 2.305 71.156 68.868 -0.030 0.000 0.939 3124 T HN 0.084 nan 8.240 nan 0.000 0.656 3125 P HA 0.264 nan 4.420 nan 0.000 0.269 3125 P C 0.074 177.277 177.300 -0.161 0.000 1.211 3125 P CA -0.163 62.890 63.100 -0.079 0.000 0.781 3125 P CB 0.503 32.160 31.700 -0.071 0.000 0.877 3126 A N 2.400 125.088 122.820 -0.219 0.000 2.340 3126 A HA 0.311 4.631 4.320 0.000 0.000 0.268 3126 A C 0.176 177.379 177.584 -0.635 0.000 1.100 3126 A CA -0.325 51.429 52.037 -0.472 0.000 0.803 3126 A CB 0.022 18.617 19.000 -0.676 0.000 1.043 3126 A HN 0.459 nan 8.150 nan 0.000 0.488 3127 K N 1.991 121.928 120.400 -0.772 0.000 2.530 3127 K HA 0.332 4.653 4.320 0.000 0.000 0.230 3127 K C -1.738 174.469 176.600 -0.655 0.000 1.002 3127 K CA 0.068 55.742 56.287 -1.022 0.000 1.014 3127 K CB 0.883 32.705 32.500 -1.130 0.000 1.286 3127 K HN 0.543 nan 8.250 nan 0.000 0.480 3128 F N 2.610 122.467 119.950 -0.154 0.000 2.413 3128 F HA 0.147 4.674 4.527 0.000 0.000 0.359 3128 F C 0.234 176.172 175.800 0.230 0.000 1.122 3128 F CA -0.646 57.366 58.000 0.020 0.000 1.160 3128 F CB 0.145 39.050 39.000 -0.157 0.000 1.146 3128 F HN 0.388 nan 8.300 nan 0.000 0.514 3129 Y N 6.179 126.601 120.300 0.204 0.000 2.330 3129 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 3129 Y C -1.001 174.878 175.900 -0.036 0.000 1.036 3129 Y CA -1.473 56.569 58.100 -0.097 0.000 1.125 3129 Y CB 0.568 38.791 38.460 -0.395 0.000 1.194 3129 Y HN 0.529 nan 8.280 nan 0.000 0.469 3130 Y N 2.854 122.540 120.300 -1.024 0.000 2.581 3130 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 3130 Y C -1.802 173.646 175.900 -0.754 0.000 1.036 3130 Y CA -1.461 56.235 58.100 -0.673 0.000 1.042 3130 Y CB 1.396 39.666 38.460 -0.318 0.000 1.289 3130 Y HN 0.543 nan 8.280 nan 0.000 0.471 3131 N N 0.785 119.316 118.700 -0.282 0.000 2.249 3131 N HA 0.530 5.270 4.740 0.000 0.000 0.296 3131 N C -2.017 173.499 175.510 0.010 0.000 1.051 3131 N CA -0.402 52.524 53.050 -0.208 0.000 0.815 3131 N CB 2.148 40.550 38.487 -0.143 0.000 1.487 3131 N HN 0.974 nan 8.380 nan 0.000 0.475 3132 C N 2.033 121.347 119.300 0.023 0.000 2.482 3132 C HA 0.938 5.399 4.460 0.000 0.000 0.317 3132 C C -0.644 174.297 174.990 -0.082 0.000 1.197 3132 C CA -0.182 58.817 59.018 -0.032 0.000 1.432 3132 C CB -0.398 27.354 27.740 0.021 0.000 2.062 3132 C HN 0.786 nan 8.230 nan 0.000 0.471 3133 A N 6.408 129.162 122.820 -0.110 0.000 2.423 3133 A HA 0.947 5.267 4.320 0.000 0.000 0.304 3133 A C -3.023 174.498 177.584 -0.104 0.000 1.104 3133 A CA -1.463 50.516 52.037 -0.098 0.000 0.757 3133 A CB 1.285 20.242 19.000 -0.070 0.000 1.313 3133 A HN 0.652 nan 8.150 nan 0.000 0.423 3134 P HA 0.358 nan 4.420 nan 0.000 0.268 3134 P C -0.708 176.530 177.300 -0.102 0.000 1.205 3134 P CA 0.457 63.521 63.100 -0.060 0.000 0.771 3134 P CB 0.931 32.624 31.700 -0.011 0.000 0.858 3135 A N 2.433 125.213 122.820 -0.067 0.000 2.359 3135 A HA 0.465 4.785 4.320 0.000 0.000 0.303 3135 A C -0.026 177.591 177.584 0.056 0.000 1.066 3135 A CA -0.324 51.671 52.037 -0.070 0.000 0.730 3135 A CB 0.603 19.581 19.000 -0.037 0.000 1.211 3135 A HN 0.560 nan 8.150 nan 0.000 0.439 3136 H N 1.126 120.190 119.070 -0.010 0.000 2.520 3136 H HA 0.152 4.708 4.556 0.000 0.000 0.279 3136 H C 0.367 175.658 175.328 -0.062 0.000 0.990 3136 H CA 1.544 57.576 56.048 -0.027 0.000 1.288 3136 H CB 0.347 30.104 29.762 -0.009 0.000 1.446 3136 H HN 0.625 nan 8.280 nan 0.000 0.538 3137 T N -0.195 114.364 114.554 0.009 0.000 2.907 3137 T HA 0.413 4.763 4.350 0.000 0.000 0.292 3137 T C 0.115 174.673 174.700 -0.235 0.000 1.043 3137 T CA -1.025 60.983 62.100 -0.154 0.000 1.003 3137 T CB 2.489 71.166 68.868 -0.318 0.000 1.084 3137 T HN 0.187 nan 8.240 nan 0.000 0.483 3138 T N 0.147 114.551 114.554 -0.251 0.000 2.799 3138 T HA 0.632 4.983 4.350 0.000 0.000 0.286 3138 T C -1.040 173.489 174.700 -0.284 0.000 0.973 3138 T CA -0.524 61.471 62.100 -0.175 0.000 1.035 3138 T CB 0.081 68.897 68.868 -0.086 0.000 0.932 3138 T HN 0.550 nan 8.240 nan 0.000 0.469 3139 Y N 2.656 123.006 120.300 0.083 0.000 2.549 3139 Y HA 0.533 5.084 4.550 0.000 0.000 0.339 3139 Y C -1.849 174.129 175.900 0.129 0.000 1.053 3139 Y CA -2.647 55.514 58.100 0.101 0.000 1.105 3139 Y CB 1.804 40.326 38.460 0.103 0.000 1.258 3139 Y HN 0.580 nan 8.280 nan 0.000 0.478 3140 P HA -0.018 nan 4.420 nan 0.000 0.266 3140 P C -0.475 176.950 177.300 0.209 0.000 1.195 3140 P CA -0.006 63.202 63.100 0.179 0.000 0.768 3140 P CB 0.669 32.452 31.700 0.138 0.000 0.838 3141 T N 3.334 117.949 114.554 0.102 0.000 2.916 3141 T HA 0.167 4.517 4.350 0.000 0.000 0.303 3141 T C 0.249 174.972 174.700 0.038 0.000 1.025 3141 T CA 0.430 62.536 62.100 0.011 0.000 1.142 3141 T CB 0.079 68.912 68.868 -0.057 0.000 0.947 3141 T HN 0.439 nan 8.240 nan 0.000 0.544 3142 K N 2.278 122.694 120.400 0.026 0.000 2.525 3142 K HA 0.390 4.711 4.320 0.000 0.000 0.254 3142 K C -1.075 175.526 176.600 0.001 0.000 0.934 3142 K CA -0.890 55.412 56.287 0.025 0.000 0.802 3142 K CB 1.625 34.183 32.500 0.096 0.000 1.295 3142 K HN 0.474 nan 8.250 nan 0.000 0.433 3143 K N 3.088 123.477 120.400 -0.019 0.000 2.172 3143 K HA 0.397 4.717 4.320 0.000 0.000 0.276 3143 K C -1.341 175.327 176.600 0.112 0.000 1.013 3143 K CA -0.591 55.717 56.287 0.036 0.000 0.913 3143 K CB 1.362 33.892 32.500 0.052 0.000 1.055 3143 K HN 0.317 nan 8.250 nan 0.000 0.461 3144 V N 3.607 123.614 119.914 0.155 0.000 2.483 3144 V HA 0.287 4.407 4.120 0.000 0.000 0.297 3144 V C -0.214 175.923 176.094 0.071 0.000 1.027 3144 V CA -0.848 61.508 62.300 0.094 0.000 0.855 3144 V CB 1.539 33.420 31.823 0.097 0.000 0.995 3144 V HN 1.037 nan 8.190 nan 0.000 0.424 3145 T N 2.113 116.662 114.554 -0.007 0.000 2.950 3145 T HA 0.517 4.867 4.350 0.000 0.000 0.288 3145 T C -2.037 172.579 174.700 -0.140 0.000 1.035 3145 T CA -2.206 59.890 62.100 -0.007 0.000 1.028 3145 T CB 2.195 71.076 68.868 0.021 0.000 1.109 3145 T HN 0.324 nan 8.240 nan 0.000 0.514 3146 P HA -0.159 nan 4.420 nan 0.000 0.216 3146 P C 1.181 178.392 177.300 -0.148 0.000 1.154 3146 P CA 1.195 64.200 63.100 -0.158 0.000 0.865 3146 P CB -0.001 31.684 31.700 -0.025 0.000 0.789 3147 D N -0.144 120.207 120.400 -0.081 0.000 2.137 3147 D HA -0.209 4.431 4.640 0.000 0.000 0.189 3147 D C 1.803 178.053 176.300 -0.084 0.000 0.998 3147 D CA 1.507 55.471 54.000 -0.061 0.000 0.839 3147 D CB -0.590 40.193 40.800 -0.029 0.000 0.962 3147 D HN 0.447 nan 8.370 nan 0.000 0.446 3148 E N 0.811 120.954 120.200 -0.094 0.000 2.333 3148 E HA -0.066 4.284 4.350 0.000 0.000 0.198 3148 E C 0.749 177.264 176.600 -0.141 0.000 1.007 3148 E CA 0.246 56.589 56.400 -0.095 0.000 0.845 3148 E CB 0.001 29.656 29.700 -0.075 0.000 0.766 3148 E HN 0.059 nan 8.360 nan 0.000 0.507 3149 V N 2.099 121.879 119.914 -0.225 0.000 2.614 3149 V HA 0.010 4.130 4.120 0.000 0.000 0.291 3149 V C 0.275 176.278 176.094 -0.152 0.000 1.049 3149 V CA -0.170 61.969 62.300 -0.269 0.000 1.038 3149 V CB 1.548 33.075 31.823 -0.493 0.000 0.980 3149 V HN 0.099 nan 8.190 nan 0.000 0.481 3150 S N 6.934 122.574 115.700 -0.100 0.000 3.170 3150 S HA 0.261 4.731 4.470 0.000 0.000 0.257 3150 S C -2.002 172.580 174.600 -0.030 0.000 1.284 3150 S CA -0.828 57.341 58.200 -0.051 0.000 0.973 3150 S CB 0.082 63.266 63.200 -0.027 0.000 1.330 3150 S HN 0.718 nan 8.310 nan 0.000 0.493 3151 P HA 0.075 nan 4.420 nan 0.000 0.264 3151 P C -0.744 176.564 177.300 0.014 0.000 1.183 3151 P CA -0.036 63.060 63.100 -0.007 0.000 0.763 3151 P CB 0.637 32.330 31.700 -0.013 0.000 0.807 3152 V N 3.724 123.661 119.914 0.037 0.000 2.540 3152 V HA 0.285 4.405 4.120 0.000 0.000 0.302 3152 V C 0.400 176.520 176.094 0.043 0.000 1.035 3152 V CA -0.311 62.014 62.300 0.042 0.000 0.873 3152 V CB 2.044 33.904 31.823 0.061 0.000 0.992 3152 V HN 0.548 nan 8.190 nan 0.000 0.428 3153 T N 6.407 120.979 114.554 0.030 0.000 2.767 3153 T HA 0.719 5.069 4.350 0.000 0.000 0.284 3153 T C -0.632 174.085 174.700 0.028 0.000 0.973 3153 T CA -0.184 61.933 62.100 0.028 0.000 0.996 3153 T CB 1.059 69.937 68.868 0.018 0.000 0.927 3153 T HN 0.225 nan 8.240 nan 0.000 0.456 3154 L N 1.793 123.036 121.223 0.034 0.000 2.277 3154 L HA 0.880 5.220 4.340 0.000 0.000 0.254 3154 L C 0.708 177.597 176.870 0.032 0.000 1.044 3154 L CA 0.111 54.969 54.840 0.030 0.000 0.842 3154 L CB 1.315 43.396 42.059 0.036 0.000 1.422 3154 L HN 0.936 nan 8.230 nan 0.000 0.422 3155 G N 0.883 109.698 108.800 0.025 0.000 2.828 3155 G HA2 0.029 3.989 3.960 0.000 0.000 0.463 3155 G HA3 0.029 3.989 3.960 0.000 0.000 0.463 3155 G C -1.312 173.600 174.900 0.019 0.000 1.394 3155 G CA -0.114 45.002 45.100 0.027 0.000 0.862 3155 G HN 0.804 nan 8.290 nan 0.000 0.540 3156 D N -1.259 119.152 120.400 0.019 0.000 2.756 3156 D HA 0.359 4.999 4.640 0.000 0.000 0.226 3156 D C 1.364 177.676 176.300 0.021 0.000 1.186 3156 D CA -0.378 53.630 54.000 0.013 0.000 0.845 3156 D CB 0.864 41.666 40.800 0.002 0.000 1.610 3156 D HN 0.408 nan 8.370 nan 0.000 0.465 3157 N N 1.432 120.144 118.700 0.019 0.000 2.348 3157 N HA -0.169 4.571 4.740 0.000 0.000 0.185 3157 N C 1.568 177.092 175.510 0.024 0.000 1.019 3157 N CA 0.318 53.382 53.050 0.025 0.000 0.880 3157 N CB 0.319 38.817 38.487 0.018 0.000 0.965 3157 N HN 0.275 nan 8.380 nan 0.000 0.437 3158 L N 1.423 122.653 121.223 0.011 0.000 1.976 3158 L HA -0.135 4.205 4.340 0.000 0.000 0.209 3158 L C 2.269 179.139 176.870 0.001 0.000 1.071 3158 L CA 1.757 56.599 54.840 0.003 0.000 0.746 3158 L CB -1.000 41.054 42.059 -0.008 0.000 0.890 3158 L HN 0.219 nan 8.230 nan 0.000 0.432 3159 T N -3.832 110.717 114.554 -0.008 0.000 3.215 3159 T HA 0.031 4.381 4.350 0.000 0.000 0.254 3159 T C 1.158 175.873 174.700 0.026 0.000 1.149 3159 T CA 0.650 62.731 62.100 -0.032 0.000 1.042 3159 T CB -0.309 68.523 68.868 -0.061 0.000 0.966 3159 T HN 0.403 nan 8.240 nan 0.000 0.534 3160 S N 0.787 116.531 115.700 0.073 0.000 3.635 3160 S HA -0.245 4.226 4.470 0.000 0.000 0.328 3160 S C 0.804 175.510 174.600 0.177 0.000 1.135 3160 S CA 1.119 59.404 58.200 0.142 0.000 0.942 3160 S CB -2.174 61.172 63.200 0.243 0.000 0.930 3160 S HN 0.886 nan 8.310 nan 0.000 0.512 3161 N N 0.541 119.313 118.700 0.119 0.000 2.349 3161 N HA 0.208 4.948 4.740 0.000 0.000 0.216 3161 N C 0.366 175.927 175.510 0.084 0.000 1.025 3161 N CA -0.200 52.926 53.050 0.127 0.000 1.074 3161 N CB -0.089 38.452 38.487 0.089 0.000 1.323 3161 N HN 0.314 nan 8.380 nan 0.000 0.560 3162 R N 1.958 122.492 120.500 0.057 0.000 2.375 3162 R HA -0.180 4.160 4.340 0.000 0.000 0.294 3162 R C -1.200 175.118 176.300 0.029 0.000 1.050 3162 R CA 0.631 56.752 56.100 0.036 0.000 0.957 3162 R CB -1.015 29.301 30.300 0.026 0.000 2.594 3162 R HN 0.505 nan 8.270 nan 0.000 0.518 3163 R N 0.716 121.237 120.500 0.035 0.000 2.707 3163 R HA 0.606 4.946 4.340 0.000 0.000 0.272 3163 R C -1.188 175.128 176.300 0.028 0.000 1.011 3163 R CA -1.003 55.110 56.100 0.023 0.000 0.893 3163 R CB 1.440 31.772 30.300 0.053 0.000 1.233 3163 R HN 0.202 nan 8.270 nan 0.000 0.464 3164 T N 3.365 117.926 114.554 0.012 0.000 2.758 3164 T HA 0.393 4.743 4.350 0.000 0.000 0.285 3164 T C 0.307 175.031 174.700 0.041 0.000 0.981 3164 T CA -0.752 61.363 62.100 0.025 0.000 0.965 3164 T CB 0.516 69.392 68.868 0.014 0.000 0.927 3164 T HN 0.517 nan 8.240 nan 0.000 0.448 3165 I N 1.508 122.128 120.570 0.083 0.000 2.312 3165 I HA 0.555 4.725 4.170 0.000 0.000 0.290 3165 I C -0.768 175.429 176.117 0.134 0.000 1.008 3165 I CA -0.927 60.460 61.300 0.146 0.000 1.226 3165 I CB 0.636 38.773 38.000 0.228 0.000 1.371 3165 I HN 0.357 nan 8.210 nan 0.000 0.468 3166 N N 6.256 125.034 118.700 0.131 0.000 2.501 3166 N HA 0.308 5.049 4.740 0.000 0.000 0.245 3166 N C -1.115 174.450 175.510 0.092 0.000 0.974 3166 N CA -0.779 52.307 53.050 0.061 0.000 0.941 3166 N CB 1.375 39.886 38.487 0.041 0.000 1.122 3166 N HN 0.532 nan 8.380 nan 0.000 0.507 3167 K N 2.209 122.638 120.400 0.049 0.000 2.273 3167 K HA 0.144 4.464 4.320 0.000 0.000 0.287 3167 K C -0.064 176.461 176.600 -0.125 0.000 1.089 3167 K CA -0.213 56.103 56.287 0.049 0.000 0.909 3167 K CB 0.645 33.220 32.500 0.126 0.000 1.123 3167 K HN 0.599 nan 8.250 nan 0.000 0.473 3168 Y N 1.317 121.379 120.300 -0.397 0.000 2.177 3168 Y HA -0.007 4.543 4.550 0.000 0.000 0.291 3168 Y C 0.566 176.168 175.900 -0.496 0.000 1.117 3168 Y CA 0.654 58.415 58.100 -0.565 0.000 1.114 3168 Y CB 0.304 38.174 38.460 -0.983 0.000 1.017 3168 Y HN 0.373 nan 8.280 nan 0.000 0.505 3169 F N 1.302 121.246 119.950 -0.009 0.000 2.308 3169 F HA 0.500 5.027 4.527 0.000 0.000 0.370 3169 F C -0.455 175.295 175.800 -0.082 0.000 1.100 3169 F CA -0.927 57.020 58.000 -0.089 0.000 1.108 3169 F CB 0.797 39.728 39.000 -0.115 0.000 1.293 3169 F HN -0.314 nan 8.300 nan 0.000 0.478 3170 V N 0.704 120.669 119.914 0.084 0.000 3.216 3170 V HA 0.450 4.570 4.120 0.000 0.000 0.302 3170 V C -2.557 173.533 176.094 -0.006 0.000 1.286 3170 V CA -2.260 60.074 62.300 0.057 0.000 1.048 3170 V CB 1.792 33.673 31.823 0.097 0.000 1.081 3170 V HN 0.145 nan 8.190 nan 0.000 0.442 3171 P HA -0.218 nan 4.420 nan 0.000 0.219 3171 P C 0.848 178.120 177.300 -0.046 0.000 1.158 3171 P CA 2.422 65.491 63.100 -0.052 0.000 0.895 3171 P CB -0.040 31.646 31.700 -0.023 0.000 0.792 3172 D N -1.328 119.063 120.400 -0.015 0.000 2.378 3172 D HA -0.065 4.575 4.640 0.000 0.000 0.227 3172 D C 1.622 177.907 176.300 -0.025 0.000 1.012 3172 D CA 0.425 54.416 54.000 -0.016 0.000 0.905 3172 D CB -0.817 39.983 40.800 -0.000 0.000 0.895 3172 D HN 0.184 nan 8.370 nan 0.000 0.532 3173 V N -0.459 119.436 119.914 -0.031 0.000 3.151 3173 V HA 0.335 4.455 4.120 0.000 0.000 0.241 3173 V C 0.366 176.436 176.094 -0.040 0.000 1.173 3173 V CA 0.723 63.004 62.300 -0.032 0.000 1.154 3173 V CB 0.215 32.019 31.823 -0.032 0.000 0.898 3173 V HN 0.363 nan 8.190 nan 0.000 0.473 3174 L N -1.999 119.177 121.223 -0.078 0.000 3.041 3174 L HA 0.660 5.001 4.340 0.000 0.000 0.278 3174 L C -1.420 175.289 176.870 -0.268 0.000 1.051 3174 L CA -0.992 53.761 54.840 -0.146 0.000 0.957 3174 L CB 1.705 43.677 42.059 -0.144 0.000 1.538 3174 L HN -0.023 nan 8.230 nan 0.000 0.393 3175 E N 0.666 120.613 120.200 -0.421 0.000 2.191 3175 E HA 0.667 5.017 4.350 0.000 0.000 0.274 3175 E C -1.110 174.922 176.600 -0.946 0.000 0.948 3175 E CA -0.411 55.565 56.400 -0.708 0.000 0.802 3175 E CB 2.199 31.306 29.700 -0.987 0.000 1.137 3175 E HN 0.770 nan 8.360 nan 0.000 0.397 3176 T N -1.894 112.195 114.554 -0.775 0.000 2.843 3176 T HA 0.252 4.602 4.350 0.000 0.000 0.302 3176 T C 0.636 175.243 174.700 -0.154 0.000 1.232 3176 T CA -0.794 61.026 62.100 -0.466 0.000 1.009 3176 T CB 0.732 69.330 68.868 -0.451 0.000 1.254 3176 T HN 0.546 nan 8.240 nan 0.000 0.504 3177 C N 0.046 119.410 119.300 0.106 0.000 2.518 3177 C HA 0.126 4.586 4.460 0.000 0.000 0.279 3177 C C 2.507 177.497 174.990 -0.000 0.000 1.279 3177 C CA 0.608 59.690 59.018 0.107 0.000 1.703 3177 C CB -0.963 26.810 27.740 0.055 0.000 2.072 3177 C HN 0.948 nan 8.230 nan 0.000 0.487 3178 Q N -1.510 118.280 119.800 -0.017 0.000 2.519 3178 Q HA 0.236 4.576 4.340 0.000 0.000 0.248 3178 Q C 0.010 176.011 176.000 0.001 0.000 0.804 3178 Q CA -0.380 55.413 55.803 -0.017 0.000 0.979 3178 Q CB -0.064 28.652 28.738 -0.037 0.000 1.282 3178 Q HN 0.321 nan 8.270 nan 0.000 0.558 3179 L N 1.927 123.149 121.223 -0.001 0.000 2.578 3179 L HA 0.031 4.371 4.340 0.000 0.000 0.279 3179 L C -0.792 176.101 176.870 0.039 0.000 1.227 3179 L CA 1.136 55.986 54.840 0.016 0.000 0.900 3179 L CB 0.661 42.725 42.059 0.008 0.000 1.144 3179 L HN -0.066 nan 8.230 nan 0.000 0.496 3180 S N 6.222 121.978 115.700 0.094 0.000 2.672 3180 S HA 0.745 5.215 4.470 0.000 0.000 0.291 3180 S C -0.606 174.034 174.600 0.066 0.000 1.145 3180 S CA -0.654 57.633 58.200 0.145 0.000 1.013 3180 S CB 1.307 64.645 63.200 0.231 0.000 1.017 3180 S HN 0.606 nan 8.310 nan 0.000 0.487 3181 M N 1.942 121.454 119.600 -0.147 0.000 2.593 3181 M HA 0.782 5.262 4.480 0.000 0.000 0.290 3181 M C 0.026 175.505 176.300 -1.368 0.000 1.244 3181 M CA -0.550 54.333 55.300 -0.696 0.000 0.857 3181 M CB 2.747 35.207 32.600 -0.234 0.000 1.738 3181 M HN 0.783 nan 8.290 nan 0.000 0.461 3182 G N 0.897 108.342 108.800 -2.258 0.000 2.649 3182 G HA2 0.716 4.676 3.960 0.000 0.000 0.290 3182 G HA3 0.716 4.676 3.960 0.000 0.000 0.290 3182 G C -2.604 171.586 174.900 -1.185 0.000 1.426 3182 G CA -0.725 43.411 45.100 -1.607 0.000 0.794 3182 G HN 0.735 nan 8.290 nan 0.000 0.483 3183 L N 0.571 121.576 121.223 -0.365 0.000 2.376 3183 L HA 0.762 5.102 4.340 0.000 0.000 0.275 3183 L C -0.746 176.098 176.870 -0.043 0.000 0.987 3183 L CA -0.420 54.311 54.840 -0.183 0.000 0.828 3183 L CB 2.093 44.118 42.059 -0.057 0.000 1.249 3183 L HN 0.525 nan 8.230 nan 0.000 0.409 3184 T N 3.658 118.062 114.554 -0.250 0.000 2.792 3184 T HA 0.349 4.699 4.350 0.000 0.000 0.280 3184 T C -0.961 173.523 174.700 -0.360 0.000 0.990 3184 T CA -0.327 61.599 62.100 -0.290 0.000 0.960 3184 T CB 1.509 70.103 68.868 -0.458 0.000 0.939 3184 T HN 0.603 nan 8.240 nan 0.000 0.439 3185 E N 3.337 123.435 120.200 -0.170 0.000 2.199 3185 E HA 0.446 4.796 4.350 0.000 0.000 0.265 3185 E C -0.834 175.691 176.600 -0.125 0.000 0.882 3185 E CA -0.640 55.662 56.400 -0.163 0.000 0.759 3185 E CB 0.915 30.554 29.700 -0.100 0.000 1.148 3185 E HN 0.508 nan 8.360 nan 0.000 0.412 3186 L N 3.221 124.331 121.223 -0.188 0.000 2.331 3186 L HA 0.374 4.714 4.340 0.000 0.000 0.278 3186 L C 0.330 177.134 176.870 -0.110 0.000 1.106 3186 L CA -0.562 54.184 54.840 -0.156 0.000 0.824 3186 L CB 1.119 42.997 42.059 -0.302 0.000 1.142 3186 L HN 0.635 nan 8.230 nan 0.000 0.443 3187 A N 6.153 128.941 122.820 -0.054 0.000 2.492 3187 A HA 0.377 4.697 4.320 0.000 0.000 0.254 3187 A C -2.170 175.396 177.584 -0.031 0.000 1.091 3187 A CA -1.166 50.852 52.037 -0.033 0.000 0.768 3187 A CB -0.466 18.527 19.000 -0.011 0.000 1.028 3187 A HN 0.464 nan 8.150 nan 0.000 0.498 3188 P HA 0.054 nan 4.420 nan 0.000 0.263 3188 P C 1.193 178.490 177.300 -0.005 0.000 1.162 3188 P CA 2.286 65.376 63.100 -0.018 0.000 0.758 3188 P CB 0.381 32.074 31.700 -0.010 0.000 0.773 3189 G N 1.661 110.462 108.800 0.002 0.000 2.234 3189 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 3189 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 3189 G C 0.178 175.095 174.900 0.029 0.000 0.997 3189 G CA -0.416 44.693 45.100 0.015 0.000 0.623 3189 G HN 0.600 nan 8.290 nan 0.000 0.514 3190 N N 0.093 118.806 118.700 0.021 0.000 2.443 3190 N HA 0.681 5.421 4.740 0.000 0.000 0.295 3190 N C 0.661 176.191 175.510 0.034 0.000 1.076 3190 N CA -0.166 52.912 53.050 0.047 0.000 0.919 3190 N CB 1.471 39.980 38.487 0.036 0.000 1.176 3190 N HN 0.198 nan 8.380 nan 0.000 0.487 3191 L N -0.499 120.776 121.223 0.088 0.000 3.360 3191 L HA 0.384 4.724 4.340 0.000 0.000 0.303 3191 L C -0.634 176.235 176.870 -0.001 0.000 1.218 3191 L CA -0.287 54.576 54.840 0.038 0.000 1.059 3191 L CB 0.355 42.377 42.059 -0.061 0.000 1.468 3191 L HN 0.370 nan 8.230 nan 0.000 0.614 3192 W N 1.651 123.021 121.300 0.116 0.000 2.551 3192 W HA 0.312 4.972 4.660 0.000 0.000 0.330 3192 W C 0.849 177.460 176.519 0.153 0.000 1.063 3192 W CA -0.537 56.881 57.345 0.122 0.000 1.222 3192 W CB 0.942 30.434 29.460 0.053 0.000 1.349 3192 W HN 0.017 nan 8.180 nan 0.000 0.536 3193 N N 1.091 120.058 118.700 0.445 0.000 2.380 3193 N HA 0.316 5.056 4.740 0.000 0.000 0.255 3193 N C -0.651 175.055 175.510 0.326 0.000 1.158 3193 N CA -0.256 53.044 53.050 0.415 0.000 0.878 3193 N CB 0.338 39.129 38.487 0.506 0.000 1.138 3193 N HN 0.361 nan 8.380 nan 0.000 0.509 3204 M N -0.262 119.352 119.600 0.025 0.000 2.242 3204 M HA 0.605 5.086 4.480 0.000 0.000 0.344 3204 M C -0.647 175.647 176.300 -0.011 0.000 1.140 3204 M CA 0.869 56.163 55.300 -0.010 0.000 1.160 3204 M CB 1.009 33.608 32.600 -0.001 0.000 1.491 3204 M HN 0.261 nan 8.290 nan 0.000 0.459 3205 E N 1.481 121.659 120.200 -0.036 0.000 2.446 3205 E HA 0.820 5.170 4.350 0.000 0.000 0.276 3205 E C -1.699 174.933 176.600 0.054 0.000 0.969 3205 E CA -1.101 55.293 56.400 -0.010 0.000 0.800 3205 E CB 2.738 32.407 29.700 -0.052 0.000 1.341 3205 E HN 0.602 nan 8.360 nan 0.000 0.460 3206 V N 1.857 121.788 119.914 0.028 0.000 2.686 3206 V HA 0.392 4.512 4.120 0.000 0.000 0.306 3206 V C -1.656 174.445 176.094 0.012 0.000 1.065 3206 V CA -0.819 61.531 62.300 0.084 0.000 0.894 3206 V CB 1.150 33.002 31.823 0.050 0.000 1.004 3206 V HN 0.557 nan 8.190 nan 0.000 0.424 3207 Y N 3.835 124.119 120.300 -0.026 0.000 2.364 3207 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 3207 Y C -0.522 175.271 175.900 -0.179 0.000 0.975 3207 Y CA -1.115 56.916 58.100 -0.115 0.000 1.089 3207 Y CB 2.000 40.249 38.460 -0.351 0.000 1.192 3207 Y HN 0.640 nan 8.280 nan 0.000 0.454 3208 F N 4.393 124.186 119.950 -0.262 0.000 2.427 3208 F HA 0.531 5.058 4.527 0.000 0.000 0.348 3208 F C -1.595 174.149 175.800 -0.093 0.000 1.125 3208 F CA -1.005 56.797 58.000 -0.329 0.000 0.989 3208 F CB 0.563 39.016 39.000 -0.912 0.000 1.165 3208 F HN 0.394 nan 8.300 nan 0.000 0.442 3209 Y N 7.584 127.682 120.300 -0.338 0.000 2.335 3209 Y HA 0.432 4.983 4.550 0.000 0.000 0.339 3209 Y C -0.389 175.250 175.900 -0.435 0.000 0.987 3209 Y CA -0.749 57.198 58.100 -0.255 0.000 1.140 3209 Y CB 0.674 39.000 38.460 -0.223 0.000 1.173 3209 Y HN 0.549 nan 8.280 nan 0.000 0.486 3210 F N -0.903 118.858 119.950 -0.314 0.000 2.980 3210 F HA 0.527 5.054 4.527 0.000 0.000 0.335 3210 F C 0.220 176.021 175.800 0.001 0.000 1.210 3210 F CA -2.301 55.556 58.000 -0.239 0.000 0.986 3210 F CB 0.348 39.160 39.000 -0.313 0.000 1.469 3210 F HN 0.261 nan 8.300 nan 0.000 0.519 3211 N N 0.965 119.732 118.700 0.111 0.000 2.714 3211 N HA -0.204 4.536 4.740 0.000 0.000 0.252 3211 N C -1.238 174.274 175.510 0.004 0.000 1.014 3211 N CA 1.198 54.270 53.050 0.037 0.000 0.735 3211 N CB -0.830 37.597 38.487 -0.100 0.000 0.924 3211 N HN 0.863 nan 8.380 nan 0.000 0.540 3212 M N -1.722 117.903 119.600 0.040 0.000 2.446 3212 M HA 0.471 4.951 4.480 0.000 0.000 0.294 3212 M C -0.584 175.740 176.300 0.040 0.000 1.158 3212 M CA -0.938 54.383 55.300 0.035 0.000 0.899 3212 M CB 1.540 34.154 32.600 0.023 0.000 1.687 3212 M HN -0.146 nan 8.290 nan 0.000 0.455 3213 D N 2.049 122.469 120.400 0.033 0.000 2.383 3213 D HA -0.039 4.601 4.640 0.000 0.000 0.233 3213 D C 0.317 176.641 176.300 0.039 0.000 1.233 3213 D CA 0.666 54.686 54.000 0.033 0.000 0.881 3213 D CB 0.628 41.443 40.800 0.025 0.000 1.212 3213 D HN 0.561 nan 8.370 nan 0.000 0.467 3214 D N -0.139 120.285 120.400 0.040 0.000 2.269 3214 D HA -0.101 4.539 4.640 0.000 0.000 0.208 3214 D C 1.227 177.559 176.300 0.053 0.000 0.963 3214 D CA 0.773 54.800 54.000 0.045 0.000 0.864 3214 D CB -0.150 40.668 40.800 0.031 0.000 0.936 3214 D HN 0.478 nan 8.370 nan 0.000 0.505 3215 D N 0.330 120.755 120.400 0.042 0.000 2.305 3215 D HA 0.068 4.708 4.640 0.000 0.000 0.206 3215 D C 0.863 177.190 176.300 0.045 0.000 0.974 3215 D CA 0.036 54.063 54.000 0.045 0.000 0.871 3215 D CB -0.464 40.353 40.800 0.028 0.000 0.947 3215 D HN 0.056 nan 8.370 nan 0.000 0.516 3216 A N 0.056 122.890 122.820 0.023 0.000 2.366 3216 A HA 0.573 4.893 4.320 0.000 0.000 0.249 3216 A C 0.621 178.147 177.584 -0.096 0.000 1.084 3216 A CA -0.037 51.985 52.037 -0.026 0.000 0.794 3216 A CB 0.224 19.210 19.000 -0.024 0.000 1.034 3216 A HN 0.713 nan 8.150 nan 0.000 0.491 3217 C N -1.470 117.693 119.300 -0.229 0.000 3.332 3217 C HA 0.834 5.294 4.460 0.000 0.000 0.329 3217 C C -0.981 173.687 174.990 -0.536 0.000 1.434 3217 C CA -0.653 58.068 59.018 -0.496 0.000 1.314 3217 C CB 0.770 28.050 27.740 -0.767 0.000 1.664 3217 C HN 0.873 nan 8.230 nan 0.000 0.457 3218 V N 0.837 120.298 119.914 -0.756 0.000 2.638 3218 V HA 0.505 4.625 4.120 0.000 0.000 0.306 3218 V C -1.171 174.451 176.094 -0.786 0.000 1.052 3218 V CA -0.076 61.738 62.300 -0.811 0.000 0.885 3218 V CB 1.684 32.729 31.823 -1.297 0.000 0.999 3218 V HN 0.752 nan 8.190 nan 0.000 0.424 3219 F N 3.943 123.565 119.950 -0.547 0.000 2.368 3219 F HA 0.350 4.877 4.527 0.000 0.000 0.362 3219 F C 0.677 176.262 175.800 -0.357 0.000 1.137 3219 F CA -0.183 57.563 58.000 -0.423 0.000 1.161 3219 F CB 0.243 38.958 39.000 -0.474 0.000 1.265 3219 F HN 0.502 nan 8.300 nan 0.000 0.530 3220 H N 5.759 124.681 119.070 -0.246 0.000 2.723 3220 H HA 0.250 4.806 4.556 0.000 0.000 0.294 3220 H C -0.414 174.893 175.328 -0.036 0.000 1.079 3220 H CA -0.620 55.325 56.048 -0.171 0.000 1.411 3220 H CB 0.794 30.471 29.762 -0.142 0.000 1.439 3220 H HN 0.336 nan 8.280 nan 0.000 0.474 3221 M N 7.051 126.395 119.600 -0.426 0.000 2.185 3221 M HA 0.205 4.685 4.480 0.000 0.000 0.357 3221 M C 0.318 176.474 176.300 -0.240 0.000 1.260 3221 M CA -0.048 55.133 55.300 -0.198 0.000 1.124 3221 M CB 0.445 32.979 32.600 -0.111 0.000 1.600 3221 M HN 0.699 nan 8.290 nan 0.000 0.467 3222 M N 0.673 120.232 119.600 -0.070 0.000 3.079 3222 M HA 0.971 5.451 4.480 0.000 0.000 0.277 3222 M C -0.064 176.235 176.300 -0.002 0.000 1.317 3222 M CA -0.401 54.860 55.300 -0.065 0.000 0.793 3222 M CB 2.164 34.705 32.600 -0.099 0.000 1.690 3222 M HN 0.761 nan 8.290 nan 0.000 0.451 3223 G N 0.524 109.360 108.800 0.060 0.000 2.661 3223 G HA2 -0.037 3.923 3.960 0.000 0.000 0.685 3223 G HA3 -0.037 3.923 3.960 0.000 0.000 0.685 3223 G C -1.539 173.530 174.900 0.282 0.000 1.298 3223 G CA -0.687 44.576 45.100 0.271 0.000 0.855 3223 G HN 1.036 nan 8.290 nan 0.000 0.560 3224 Q N 1.268 121.248 119.800 0.301 0.000 2.432 3224 Q HA 0.235 4.575 4.340 0.000 0.000 0.264 3224 Q C -0.979 175.081 176.000 0.099 0.000 1.035 3224 Q CA -0.801 55.127 55.803 0.208 0.000 0.908 3224 Q CB 0.983 29.785 28.738 0.108 0.000 1.280 3224 Q HN 0.439 nan 8.270 nan 0.000 0.455 3225 P HA -0.259 nan 4.420 nan 0.000 0.218 3225 P C 0.471 177.781 177.300 0.017 0.000 1.146 3225 P CA 1.546 64.658 63.100 0.020 0.000 0.820 3225 P CB 0.377 32.081 31.700 0.006 0.000 0.778 3226 Q N -1.046 118.768 119.800 0.024 0.000 2.391 3226 Q HA 0.075 4.415 4.340 0.000 0.000 0.211 3226 Q C 0.819 176.829 176.000 0.018 0.000 0.908 3226 Q CA 0.744 56.555 55.803 0.014 0.000 0.920 3226 Q CB 0.349 29.092 28.738 0.009 0.000 1.056 3226 Q HN 0.343 nan 8.270 nan 0.000 0.523 3227 E N 2.085 122.302 120.200 0.029 0.000 3.351 3227 E HA 0.116 4.466 4.350 0.000 0.000 0.220 3227 E C -0.398 176.229 176.600 0.044 0.000 1.150 3227 E CA -0.110 56.307 56.400 0.028 0.000 1.359 3227 E CB 0.561 30.272 29.700 0.018 0.000 1.365 3227 E HN 0.194 nan 8.360 nan 0.000 0.434 3228 T N -0.585 113.991 114.554 0.037 0.000 2.907 3228 T HA 0.463 4.814 4.350 0.000 0.000 0.298 3228 T C 0.485 175.202 174.700 0.028 0.000 1.017 3228 T CA -0.637 61.487 62.100 0.039 0.000 1.118 3228 T CB 1.609 70.497 68.868 0.034 0.000 0.948 3228 T HN 0.000 nan 8.240 nan 0.000 0.531 3229 R N 1.221 121.732 120.500 0.018 0.000 2.905 3229 R HA 0.541 4.881 4.340 0.000 0.000 0.260 3229 R C -0.772 175.535 176.300 0.012 0.000 1.086 3229 R CA -0.829 55.247 56.100 -0.039 0.000 0.978 3229 R CB 1.349 31.622 30.300 -0.045 0.000 1.215 3229 R HN 1.054 nan 8.270 nan 0.000 0.480 3230 H N -1.980 117.125 119.070 0.058 0.000 2.865 3230 H HA 0.678 5.234 4.556 0.000 0.000 0.372 3230 H C -0.824 174.534 175.328 0.051 0.000 1.173 3230 H CA -0.854 55.231 56.048 0.062 0.000 1.147 3230 H CB 1.322 31.161 29.762 0.129 0.000 1.805 3230 H HN 0.417 nan 8.280 nan 0.000 0.553 3231 I N 2.407 123.113 120.570 0.227 0.000 2.439 3231 I HA 0.246 4.416 4.170 0.000 0.000 0.285 3231 I C -0.576 175.513 176.117 -0.047 0.000 1.021 3231 I CA -1.302 60.066 61.300 0.114 0.000 1.091 3231 I CB 2.111 40.165 38.000 0.090 0.000 1.242 3231 I HN 0.411 nan 8.210 nan 0.000 0.439 3232 V N 7.318 127.144 119.914 -0.148 0.000 2.479 3232 V HA 0.234 4.355 4.120 0.000 0.000 0.281 3232 V C 0.327 176.174 176.094 -0.412 0.000 1.031 3232 V CA 0.269 62.260 62.300 -0.515 0.000 1.038 3232 V CB 0.536 32.056 31.823 -0.506 0.000 0.981 3232 V HN 0.643 nan 8.190 nan 0.000 0.478 3233 M N 4.677 123.929 119.600 -0.580 0.000 2.393 3233 M HA 0.529 5.009 4.480 0.000 0.000 0.316 3233 M C -0.801 175.149 176.300 -0.584 0.000 1.087 3233 M CA -0.513 54.533 55.300 -0.424 0.000 0.937 3233 M CB 2.129 34.544 32.600 -0.309 0.000 1.668 3233 M HN 0.693 nan 8.290 nan 0.000 0.438 3234 H N -0.034 118.936 119.070 -0.167 0.000 2.649 3234 H HA 0.340 4.897 4.556 0.000 0.000 0.337 3234 H C -0.343 174.939 175.328 -0.075 0.000 1.282 3234 H CA -0.597 55.374 56.048 -0.128 0.000 1.333 3234 H CB 0.621 30.335 29.762 -0.081 0.000 1.787 3234 H HN 0.549 nan 8.280 nan 0.000 0.632 3235 N N 1.201 119.956 118.700 0.092 0.000 2.293 3235 N HA -0.118 4.622 4.740 0.000 0.000 0.253 3235 N C -0.762 174.808 175.510 0.099 0.000 1.248 3235 N CA 0.585 53.677 53.050 0.071 0.000 0.845 3235 N CB 0.050 38.593 38.487 0.094 0.000 1.073 3235 N HN 0.688 nan 8.380 nan 0.000 0.464 3236 E N -0.185 120.040 120.200 0.041 0.000 2.246 3236 E HA -0.289 4.061 4.350 0.000 0.000 0.211 3236 E C -1.010 175.749 176.600 0.265 0.000 1.278 3236 E CA 0.629 57.094 56.400 0.108 0.000 0.694 3236 E CB -0.894 29.021 29.700 0.359 0.000 1.166 3236 E HN 0.640 nan 8.360 nan 0.000 0.370 3237 Q N -0.836 119.073 119.800 0.182 0.000 2.495 3237 Q HA 0.848 5.188 4.340 0.000 0.000 0.287 3237 Q C -0.880 175.311 176.000 0.319 0.000 1.078 3237 Q CA -0.591 55.355 55.803 0.237 0.000 0.793 3237 Q CB 2.459 31.279 28.738 0.137 0.000 1.459 3237 Q HN 0.185 nan 8.270 nan 0.000 0.422 3238 A N 0.540 123.505 122.820 0.243 0.000 2.469 3238 A HA 0.877 5.198 4.320 0.000 0.000 0.299 3238 A C -1.116 176.528 177.584 0.100 0.000 1.098 3238 A CA -0.640 51.520 52.037 0.205 0.000 0.737 3238 A CB 1.619 20.744 19.000 0.209 0.000 1.312 3238 A HN 0.449 nan 8.150 nan 0.000 0.414 3239 V N -0.417 119.527 119.914 0.050 0.000 2.760 3239 V HA 0.597 4.717 4.120 0.000 0.000 0.309 3239 V C -0.710 175.419 176.094 0.058 0.000 1.077 3239 V CA -0.858 61.447 62.300 0.008 0.000 0.910 3239 V CB 1.546 33.234 31.823 -0.225 0.000 1.008 3239 V HN 0.647 nan 8.190 nan 0.000 0.424 3240 I N 2.858 123.509 120.570 0.135 0.000 2.352 3240 I HA 0.354 4.524 4.170 0.000 0.000 0.290 3240 I C 0.627 176.813 176.117 0.116 0.000 1.036 3240 I CA 0.465 61.855 61.300 0.151 0.000 1.336 3240 I CB 1.176 39.303 38.000 0.211 0.000 1.407 3240 I HN 0.864 nan 8.210 nan 0.000 0.497 3241 S N 9.356 125.083 115.700 0.047 0.000 2.488 3241 S HA 0.438 4.908 4.470 0.000 0.000 0.310 3241 S C -2.217 172.294 174.600 -0.148 0.000 1.093 3241 S CA -1.434 56.732 58.200 -0.056 0.000 1.129 3241 S CB 0.449 63.666 63.200 0.029 0.000 0.989 3241 S HN 0.377 nan 8.310 nan 0.000 0.479 3242 P HA 0.089 nan 4.420 nan 0.000 0.270 3242 P C 0.744 177.755 177.300 -0.481 0.000 1.227 3242 P CA -0.095 62.738 63.100 -0.446 0.000 0.788 3242 P CB 0.508 31.748 31.700 -0.767 0.000 0.926 3243 S N 1.009 116.532 115.700 -0.296 0.000 2.372 3243 S HA -0.161 4.309 4.470 0.000 0.000 0.227 3243 S C 1.565 176.133 174.600 -0.053 0.000 1.044 3243 S CA 1.688 59.830 58.200 -0.096 0.000 1.050 3243 S CB -0.833 62.388 63.200 0.034 0.000 0.901 3243 S HN 0.721 nan 8.310 nan 0.000 0.447 3244 W N 1.667 123.011 121.300 0.073 0.000 3.077 3244 W HA 0.454 5.114 4.660 0.000 0.000 0.245 3244 W C 0.677 177.220 176.519 0.040 0.000 1.316 3244 W CA 0.017 57.389 57.345 0.045 0.000 1.537 3244 W CB -0.686 28.784 29.460 0.015 0.000 1.131 3244 W HN 0.216 nan 8.180 nan 0.000 0.695 3245 S N 0.922 116.503 115.700 -0.198 0.000 2.722 3245 S HA 0.585 5.055 4.470 0.000 0.000 0.292 3245 S C 0.004 174.588 174.600 -0.026 0.000 1.135 3245 S CA -0.657 57.477 58.200 -0.110 0.000 1.003 3245 S CB 1.187 64.081 63.200 -0.511 0.000 1.067 3245 S HN -0.007 nan 8.310 nan 0.000 0.546 3246 I N 2.635 123.158 120.570 -0.078 0.000 2.783 3246 I HA 0.376 4.546 4.170 0.000 0.000 0.312 3246 I C 0.120 176.085 176.117 -0.252 0.000 0.988 3246 I CA -0.457 60.672 61.300 -0.284 0.000 1.182 3246 I CB 0.926 38.814 38.000 -0.186 0.000 1.368 3246 I HN 0.790 nan 8.210 nan 0.000 0.511 3247 H N 0.754 119.731 119.070 -0.155 0.000 2.616 3247 H HA 0.456 5.012 4.556 0.000 0.000 0.229 3247 H C -0.615 174.461 175.328 -0.421 0.000 1.418 3247 H CA -0.392 55.453 56.048 -0.337 0.000 1.248 3247 H CB 0.037 29.621 29.762 -0.297 0.000 1.822 3247 H HN 0.295 nan 8.280 nan 0.000 0.522 3248 S N 0.527 116.036 115.700 -0.318 0.000 2.687 3248 S HA 0.767 5.238 4.470 0.000 0.000 0.283 3248 S C 0.763 175.188 174.600 -0.292 0.000 1.170 3248 S CA -0.309 57.807 58.200 -0.138 0.000 1.008 3248 S CB 1.987 65.232 63.200 0.076 0.000 1.026 3248 S HN 0.731 nan 8.310 nan 0.000 0.541 3249 G N 0.059 108.779 108.800 -0.133 0.000 2.746 3249 G HA2 0.572 4.533 3.960 0.000 0.000 0.297 3249 G HA3 0.572 4.533 3.960 0.000 0.000 0.297 3249 G C -1.660 172.990 174.900 -0.417 0.000 1.426 3249 G CA -0.536 44.388 45.100 -0.293 0.000 0.989 3249 G HN 0.640 nan 8.290 nan 0.000 0.520 3250 V N 0.392 119.925 119.914 -0.634 0.000 2.588 3250 V HA 0.910 5.030 4.120 0.000 0.000 0.304 3250 V C 0.664 176.467 176.094 -0.485 0.000 1.042 3250 V CA -0.433 61.359 62.300 -0.847 0.000 0.877 3250 V CB 1.499 32.578 31.823 -1.240 0.000 0.996 3250 V HN 1.103 nan 8.190 nan 0.000 0.425 3251 G N 1.331 109.950 108.800 -0.303 0.000 2.454 3251 G HA2 0.506 4.466 3.960 0.000 0.000 0.329 3251 G HA3 0.506 4.466 3.960 0.000 0.000 0.329 3251 G C 0.548 175.387 174.900 -0.102 0.000 1.177 3251 G CA -0.100 44.870 45.100 -0.217 0.000 0.951 3251 G HN 0.634 nan 8.290 nan 0.000 0.485 3252 T N 0.072 114.581 114.554 -0.076 0.000 2.951 3252 T HA 0.080 4.430 4.350 0.000 0.000 0.268 3252 T C 0.831 175.524 174.700 -0.012 0.000 1.073 3252 T CA 1.153 63.233 62.100 -0.034 0.000 1.134 3252 T CB -0.128 68.726 68.868 -0.024 0.000 0.884 3252 T HN 0.421 nan 8.240 nan 0.000 0.479 3253 K N -0.641 119.767 120.400 0.013 0.000 2.499 3253 K HA 0.692 5.012 4.320 0.000 0.000 0.277 3253 K C -0.982 175.684 176.600 0.110 0.000 1.025 3253 K CA -1.011 55.300 56.287 0.040 0.000 0.900 3253 K CB 1.696 34.212 32.500 0.027 0.000 1.494 3253 K HN 0.050 nan 8.250 nan 0.000 0.442 3254 A N 0.608 123.466 122.820 0.064 0.000 2.492 3254 A HA 0.366 4.686 4.320 0.000 0.000 0.236 3254 A C -0.828 176.817 177.584 0.103 0.000 1.078 3254 A CA 0.655 52.706 52.037 0.023 0.000 0.773 3254 A CB -0.450 18.528 19.000 -0.036 0.000 1.023 3254 A HN 0.656 nan 8.150 nan 0.000 0.504 3255 Y N -1.730 118.554 120.300 -0.026 0.000 2.689 3255 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 3255 Y C -0.424 175.448 175.900 -0.046 0.000 1.208 3255 Y CA -0.478 57.590 58.100 -0.054 0.000 1.055 3255 Y CB 0.799 39.242 38.460 -0.029 0.000 1.304 3255 Y HN 0.928 nan 8.280 nan 0.000 0.455 3256 T N 0.815 115.306 114.554 -0.105 0.000 2.906 3256 T HA 0.847 5.197 4.350 0.000 0.000 0.295 3256 T C -1.550 172.978 174.700 -0.286 0.000 1.075 3256 T CA -0.552 61.358 62.100 -0.316 0.000 1.005 3256 T CB 1.537 70.086 68.868 -0.532 0.000 1.136 3256 T HN 1.231 nan 8.240 nan 0.000 0.498 3257 F N 1.225 121.081 119.950 -0.156 0.000 2.668 3257 F HA 0.802 5.329 4.527 0.000 0.000 0.309 3257 F C -1.816 174.145 175.800 0.268 0.000 1.117 3257 F CA -1.593 56.456 58.000 0.082 0.000 0.951 3257 F CB 1.028 40.042 39.000 0.025 0.000 1.323 3257 F HN 0.418 nan 8.300 nan 0.000 0.451 3258 I N 3.124 123.922 120.570 0.380 0.000 2.392 3258 I HA 0.305 4.475 4.170 0.000 0.000 0.295 3258 I C -0.777 175.361 176.117 0.035 0.000 0.985 3258 I CA -0.864 60.431 61.300 -0.008 0.000 1.221 3258 I CB 1.296 39.204 38.000 -0.153 0.000 1.366 3258 I HN 0.871 nan 8.210 nan 0.000 0.467 3259 W N 4.167 125.423 121.300 -0.073 0.000 2.781 3259 W HA 0.835 5.495 4.660 0.000 0.000 0.345 3259 W C -0.624 175.783 176.519 -0.187 0.000 1.085 3259 W CA -1.429 55.761 57.345 -0.259 0.000 1.198 3259 W CB 1.540 30.803 29.460 -0.328 0.000 1.423 3259 W HN 0.601 nan 8.180 nan 0.000 0.532 3260 G N 2.240 111.065 108.800 0.042 0.000 2.667 3260 G HA2 0.791 4.752 3.960 0.000 0.000 0.298 3260 G HA3 0.791 4.752 3.960 0.000 0.000 0.298 3260 G C -1.327 173.643 174.900 0.118 0.000 1.377 3260 G CA -1.241 43.886 45.100 0.045 0.000 0.964 3260 G HN 0.692 nan 8.290 nan 0.000 0.493 3261 M N -0.068 119.619 119.600 0.145 0.000 2.682 3261 M HA 0.830 5.310 4.480 0.000 0.000 0.272 3261 M C -1.081 175.274 176.300 0.092 0.000 1.232 3261 M CA -1.130 54.242 55.300 0.119 0.000 0.849 3261 M CB 2.141 34.845 32.600 0.174 0.000 1.695 3261 M HN 1.162 nan 8.290 nan 0.000 0.481 3262 V N -2.407 117.546 119.914 0.065 0.000 3.232 3262 V HA 1.072 5.192 4.120 0.000 0.000 0.303 3262 V C -0.386 175.737 176.094 0.049 0.000 1.311 3262 V CA 0.488 62.815 62.300 0.046 0.000 1.061 3262 V CB 1.198 33.029 31.823 0.014 0.000 1.085 3262 V HN 1.553 nan 8.190 nan 0.000 0.447 3263 G N 0.543 109.369 108.800 0.043 0.000 2.294 3263 G HA2 0.173 4.133 3.960 0.000 0.000 0.061 3263 G HA3 0.173 4.133 3.960 0.000 0.000 0.061 3263 G C -0.025 174.904 174.900 0.047 0.000 0.835 3263 G CA 0.498 45.628 45.100 0.049 0.000 1.182 3263 G HN 0.715 nan 8.290 nan 0.000 0.449 3264 E N 0.906 121.137 120.200 0.052 0.000 2.372 3264 E HA 0.105 4.455 4.350 0.000 0.000 0.201 3264 E C 0.917 177.544 176.600 0.046 0.000 0.938 3264 E CA 1.058 57.486 56.400 0.048 0.000 0.944 3264 E CB 0.591 30.320 29.700 0.048 0.000 0.937 3264 E HN 0.585 nan 8.360 nan 0.000 0.495 3265 N N -0.689 118.041 118.700 0.051 0.000 2.127 3265 N HA -0.048 4.692 4.740 0.000 0.000 0.229 3265 N C -0.271 175.273 175.510 0.056 0.000 1.374 3265 N CA 0.070 53.149 53.050 0.048 0.000 0.763 3265 N CB -0.017 38.495 38.487 0.043 0.000 1.269 3265 N HN -0.139 nan 8.380 nan 0.000 0.516 3266 Q N -0.070 119.773 119.800 0.071 0.000 2.436 3266 Q HA -0.142 4.198 4.340 0.000 0.000 0.264 3266 Q C -1.021 175.049 176.000 0.116 0.000 1.093 3266 Q CA 0.904 56.762 55.803 0.091 0.000 0.994 3266 Q CB -1.435 27.336 28.738 0.055 0.000 1.434 3266 Q HN 0.291 nan 8.270 nan 0.000 0.520 3267 V N 1.749 121.729 119.914 0.111 0.000 2.304 3267 V HA 0.323 4.443 4.120 0.000 0.000 0.269 3267 V C -0.025 176.154 176.094 0.142 0.000 1.036 3267 V CA -0.367 61.999 62.300 0.110 0.000 0.840 3267 V CB 0.343 32.202 31.823 0.059 0.000 1.036 3267 V HN 0.220 nan 8.190 nan 0.000 0.466 3268 F N 0.000 119.949 119.950 -0.001 0.000 2.286 3268 F HA 0.000 4.527 4.527 0.000 0.000 0.279 3268 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 3268 F CB 0.000 38.924 39.000 -0.126 0.000 1.145 3268 F HN 0.000 nan 8.300 nan 0.000 0.574