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 2w5z_1_A DATA FIRST_RESID 3790 DATA SEQUENCE EYNPNDEEEE EVQLKSARRA TSMDLPMPMR FRHLKKTSKE AVGVYRSPIH DATA SEQUENCE GRGLFCKRNI DAGEMVIEYA GNVIRSIQTD KREKYYDSKG IGCYMFRIDD DATA SEQUENCE SEVVDATMHG NAARFINHSC EPNCYSRVIN IDGQKHIVIF AMRKIYRGEE DATA SEQUENCE LTYDYKFPIE DASNKLPCNC GAKKCRKFLN 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 3790 E HA 0.000 nan 4.350 nan 0.000 0.291 3790 E C 0.000 176.650 176.600 0.083 0.000 1.382 3790 E CA 0.000 56.436 56.400 0.060 0.000 0.976 3790 E CB 0.000 29.719 29.700 0.031 0.000 0.812 3791 Y N 3.176 123.477 120.300 0.000 0.000 2.299 3791 Y HA 0.552 5.117 4.550 0.026 0.000 0.326 3791 Y C -0.767 175.134 175.900 0.000 0.000 1.164 3791 Y CA -0.283 57.817 58.100 0.000 0.000 1.234 3791 Y CB 1.214 39.674 38.460 0.000 0.000 1.219 3791 Y HN 0.587 nan 8.280 nan 0.000 0.497 3792 N N 6.662 124.797 118.700 -0.942 0.000 2.461 3792 N HA 0.381 5.137 4.740 0.026 0.000 0.284 3792 N C -2.490 172.448 175.510 -0.953 0.000 1.049 3792 N CA -2.607 49.975 53.050 -0.780 0.000 0.889 3792 N CB 2.125 40.414 38.487 -0.330 0.000 1.365 3792 N HN 0.349 nan 8.380 nan 0.000 0.499 3793 P HA -0.021 nan 4.420 nan 0.000 0.221 3793 P C 0.435 177.643 177.300 -0.152 0.000 1.145 3793 P CA 0.974 63.903 63.100 -0.284 0.000 0.795 3793 P CB 0.392 32.056 31.700 -0.061 0.000 0.775 3794 N N -0.940 117.658 118.700 -0.169 0.000 2.353 3794 N HA -0.041 4.715 4.740 0.026 0.000 0.185 3794 N C 0.810 176.271 175.510 -0.082 0.000 1.098 3794 N CA 0.514 53.508 53.050 -0.094 0.000 0.872 3794 N CB -0.228 38.212 38.487 -0.078 0.000 0.970 3794 N HN 0.105 nan 8.380 nan 0.000 0.467 3795 D N 1.179 121.511 120.400 -0.113 0.000 2.218 3795 D HA -0.111 4.545 4.640 0.026 0.000 0.204 3795 D C 1.821 178.102 176.300 -0.033 0.000 0.976 3795 D CA 1.169 55.126 54.000 -0.072 0.000 0.853 3795 D CB -0.009 40.742 40.800 -0.082 0.000 0.939 3795 D HN 0.566 nan 8.370 nan 0.000 0.481 3796 E N 0.183 120.371 120.200 -0.021 0.000 2.474 3796 E HA 0.189 4.555 4.350 0.026 0.000 0.194 3796 E C 1.671 178.270 176.600 -0.001 0.000 1.041 3796 E CA 1.011 57.413 56.400 0.003 0.000 0.874 3796 E CB -0.855 28.860 29.700 0.026 0.000 0.914 3796 E HN 0.482 nan 8.360 nan 0.000 0.498 3797 E N 0.504 120.697 120.200 -0.011 0.000 2.476 3797 E HA 0.097 4.462 4.350 0.026 0.000 0.199 3797 E C 1.631 178.225 176.600 -0.011 0.000 1.021 3797 E CA 0.462 56.857 56.400 -0.009 0.000 0.907 3797 E CB -0.361 29.332 29.700 -0.011 0.000 0.974 3797 E HN 0.676 nan 8.360 nan 0.000 0.489 3798 E N 0.137 120.327 120.200 -0.016 0.000 2.130 3798 E HA -0.220 4.146 4.350 0.026 0.000 0.196 3798 E C 1.283 177.877 176.600 -0.009 0.000 0.998 3798 E CA 1.618 58.009 56.400 -0.015 0.000 0.806 3798 E CB 0.035 29.724 29.700 -0.017 0.000 0.738 3798 E HN 0.551 nan 8.360 nan 0.000 0.459 3799 E N 0.284 120.481 120.200 -0.006 0.000 2.481 3799 E HA 0.012 4.378 4.350 0.026 0.000 0.198 3799 E C -0.203 176.396 176.600 -0.001 0.000 1.027 3799 E CA -0.111 56.287 56.400 -0.003 0.000 0.900 3799 E CB 0.390 30.089 29.700 -0.001 0.000 0.993 3799 E HN 0.296 nan 8.360 nan 0.000 0.482 3800 E N 0.208 120.407 120.200 -0.002 0.000 2.349 3800 E HA 0.191 4.557 4.350 0.026 0.000 0.265 3800 E C -0.315 176.285 176.600 -0.000 0.000 1.064 3800 E CA -0.631 55.769 56.400 0.000 0.000 0.886 3800 E CB 1.172 30.872 29.700 0.001 0.000 1.036 3800 E HN -0.238 nan 8.360 nan 0.000 0.413 3801 V N 3.334 123.249 119.914 0.001 0.000 2.529 3801 V HA -0.040 4.095 4.120 0.026 0.000 0.292 3801 V C 0.377 176.472 176.094 0.001 0.000 1.028 3801 V CA -0.135 62.165 62.300 0.001 0.000 1.074 3801 V CB 0.691 32.515 31.823 0.002 0.000 0.958 3801 V HN 0.661 nan 8.190 nan 0.000 0.481 3802 Q N 4.718 124.518 119.800 0.001 0.000 2.286 3802 Q HA 0.496 4.851 4.340 0.026 0.000 0.257 3802 Q C -0.494 175.507 176.000 0.001 0.000 0.941 3802 Q CA -0.105 55.698 55.803 0.001 0.000 0.912 3802 Q CB 1.657 30.395 28.738 0.000 0.000 1.192 3802 Q HN 0.588 nan 8.270 nan 0.000 0.410 3803 L N 2.503 123.727 121.223 0.001 0.000 2.344 3803 L HA 0.577 4.932 4.340 0.026 0.000 0.272 3803 L C 0.449 177.320 176.870 0.002 0.000 1.035 3803 L CA -0.544 54.297 54.840 0.001 0.000 0.807 3803 L CB 1.254 43.314 42.059 0.001 0.000 1.237 3803 L HN 0.635 nan 8.230 nan 0.000 0.442 3804 K N -0.430 119.971 120.400 0.002 0.000 2.499 3804 K HA 0.443 4.779 4.320 0.026 0.000 0.284 3804 K C -1.156 175.445 176.600 0.001 0.000 1.039 3804 K CA -0.886 55.403 56.287 0.003 0.000 0.873 3804 K CB 1.124 33.626 32.500 0.004 0.000 1.545 3804 K HN 0.266 nan 8.250 nan 0.000 0.402 3805 S N 0.562 116.264 115.700 0.003 0.000 2.510 3805 S HA 0.310 4.796 4.470 0.026 0.000 0.279 3805 S C -0.063 174.537 174.600 -0.001 0.000 1.284 3805 S CA -0.450 57.750 58.200 0.001 0.000 1.059 3805 S CB 0.522 63.724 63.200 0.003 0.000 0.901 3805 S HN 0.596 nan 8.310 nan 0.000 0.491 3806 A N 4.015 126.832 122.820 -0.005 0.000 2.477 3806 A HA 0.311 4.647 4.320 0.026 0.000 0.246 3806 A C 0.496 178.076 177.584 -0.007 0.000 1.078 3806 A CA -0.238 51.795 52.037 -0.008 0.000 0.770 3806 A CB 0.162 19.153 19.000 -0.015 0.000 1.011 3806 A HN 0.827 nan 8.150 nan 0.000 0.494 3807 R N 2.030 122.528 120.500 -0.003 0.000 2.254 3807 R HA 0.280 4.636 4.340 0.026 0.000 0.318 3807 R C -0.176 176.122 176.300 -0.003 0.000 1.031 3807 R CA -0.483 55.617 56.100 -0.000 0.000 0.905 3807 R CB 0.519 30.823 30.300 0.007 0.000 1.050 3807 R HN 0.858 nan 8.270 nan 0.000 0.456 3808 R N 2.507 123.002 120.500 -0.007 0.000 2.623 3808 R HA -0.004 4.352 4.340 0.026 0.000 0.271 3808 R C 1.105 177.409 176.300 0.007 0.000 1.043 3808 R CA 0.389 56.482 56.100 -0.012 0.000 1.083 3808 R CB 0.600 30.890 30.300 -0.018 0.000 0.974 3808 R HN 0.786 nan 8.270 nan 0.000 0.436 3809 A N 2.270 125.099 122.820 0.014 0.000 1.978 3809 A HA -0.191 4.145 4.320 0.026 0.000 0.220 3809 A C 2.078 179.690 177.584 0.047 0.000 1.170 3809 A CA 2.053 54.115 52.037 0.043 0.000 0.636 3809 A CB -0.789 18.258 19.000 0.078 0.000 0.810 3809 A HN 0.914 nan 8.150 nan 0.000 0.448 3810 T N -2.644 111.926 114.554 0.027 0.000 2.929 3810 T HA -0.087 4.278 4.350 0.026 0.000 0.271 3810 T C 1.756 176.482 174.700 0.043 0.000 1.085 3810 T CA 1.741 63.852 62.100 0.018 0.000 1.125 3810 T CB -0.317 68.533 68.868 -0.031 0.000 0.874 3810 T HN 0.519 nan 8.240 nan 0.000 0.494 3811 S N -0.452 115.271 115.700 0.038 0.000 2.511 3811 S HA 0.365 4.851 4.470 0.026 0.000 0.214 3811 S C 0.713 175.347 174.600 0.057 0.000 0.997 3811 S CA -0.729 57.499 58.200 0.047 0.000 0.908 3811 S CB -0.473 62.741 63.200 0.023 0.000 0.803 3811 S HN 0.460 nan 8.310 nan 0.000 0.504 3812 M N 1.647 121.280 119.600 0.055 0.000 2.267 3812 M HA 0.281 4.777 4.480 0.026 0.000 0.303 3812 M C -0.300 176.036 176.300 0.061 0.000 1.164 3812 M CA -0.383 54.947 55.300 0.051 0.000 1.060 3812 M CB 0.498 33.123 32.600 0.042 0.000 1.455 3812 M HN -0.022 nan 8.290 nan 0.000 0.483 3813 D N 2.109 122.538 120.400 0.049 0.000 2.688 3813 D HA 0.362 5.018 4.640 0.026 0.000 0.228 3813 D C -1.232 175.096 176.300 0.046 0.000 1.116 3813 D CA 0.241 54.269 54.000 0.047 0.000 1.023 3813 D CB -0.478 40.343 40.800 0.035 0.000 1.100 3813 D HN 0.310 nan 8.370 nan 0.000 0.487 3814 L N 1.482 122.740 121.223 0.058 0.000 2.303 3814 L HA 0.577 4.932 4.340 0.026 0.000 0.266 3814 L C -1.951 174.956 176.870 0.063 0.000 1.011 3814 L CA -2.345 52.529 54.840 0.056 0.000 0.818 3814 L CB 1.615 43.710 42.059 0.060 0.000 1.326 3814 L HN 0.010 nan 8.230 nan 0.000 0.435 3815 P HA 0.108 nan 4.420 nan 0.000 0.269 3815 P C 0.639 177.984 177.300 0.076 0.000 1.209 3815 P CA -0.343 62.790 63.100 0.055 0.000 0.776 3815 P CB 0.458 32.183 31.700 0.041 0.000 0.876 3816 M N 3.372 123.022 119.600 0.084 0.000 2.108 3816 M HA -0.136 4.359 4.480 0.026 0.000 0.257 3816 M C -0.783 175.590 176.300 0.121 0.000 1.071 3816 M CA 2.511 57.882 55.300 0.118 0.000 1.093 3816 M CB -2.715 29.948 32.600 0.104 0.000 1.345 3816 M HN 0.311 nan 8.290 nan 0.000 0.403 3817 P HA -0.082 nan 4.420 nan 0.000 0.218 3817 P C 1.740 179.101 177.300 0.102 0.000 1.149 3817 P CA 1.248 64.398 63.100 0.084 0.000 0.817 3817 P CB -0.207 31.518 31.700 0.042 0.000 0.785 3818 M N -1.591 118.058 119.600 0.082 0.000 2.236 3818 M HA -0.057 4.439 4.480 0.026 0.000 0.266 3818 M C 2.155 178.507 176.300 0.086 0.000 1.070 3818 M CA 1.574 56.917 55.300 0.071 0.000 1.137 3818 M CB -0.388 32.249 32.600 0.062 0.000 1.378 3818 M HN -0.147 nan 8.290 nan 0.000 0.426 3819 R N -0.471 120.094 120.500 0.109 0.000 2.092 3819 R HA -0.108 4.248 4.340 0.026 0.000 0.231 3819 R C 2.020 178.374 176.300 0.089 0.000 1.119 3819 R CA 1.349 57.512 56.100 0.106 0.000 0.970 3819 R CB -0.428 29.953 30.300 0.135 0.000 0.864 3819 R HN 0.259 nan 8.270 nan 0.000 0.440 3820 F N 2.044 121.976 119.950 -0.029 0.000 2.259 3820 F HA -0.045 4.474 4.527 -0.013 0.000 0.298 3820 F C 2.554 178.285 175.800 -0.115 0.000 1.088 3820 F CA 0.962 58.912 58.000 -0.083 0.000 1.358 3820 F CB -0.040 38.902 39.000 -0.098 0.000 1.040 3820 F HN -0.181 nan 8.300 nan 0.000 0.505 3821 R N -0.309 120.166 120.500 -0.041 0.000 2.117 3821 R HA -0.235 4.121 4.340 0.026 0.000 0.243 3821 R C 0.675 176.714 176.300 -0.434 0.000 1.143 3821 R CA 2.355 58.322 56.100 -0.222 0.000 0.968 3821 R CB -0.737 29.413 30.300 -0.251 0.000 0.863 3821 R HN 0.435 nan 8.270 nan 0.000 0.444 3822 H N -0.616 118.362 119.070 -0.154 0.000 2.486 3822 H HA 0.086 4.672 4.556 0.050 0.000 0.284 3822 H C 0.887 176.085 175.328 -0.216 0.000 1.103 3822 H CA -0.426 55.527 56.048 -0.157 0.000 1.089 3822 H CB 0.919 30.626 29.762 -0.091 0.000 1.603 3822 H HN 0.105 nan 8.280 nan 0.000 0.557 3823 L N 0.943 121.993 121.223 -0.287 0.000 2.056 3823 L HA -0.091 4.265 4.340 0.026 0.000 0.207 3823 L C 2.128 178.843 176.870 -0.259 0.000 1.078 3823 L CA 1.836 56.481 54.840 -0.325 0.000 0.749 3823 L CB -0.234 41.480 42.059 -0.575 0.000 0.901 3823 L HN 0.100 nan 8.230 nan 0.000 0.433 3824 K N -0.332 119.896 120.400 -0.287 0.000 2.026 3824 K HA -0.258 4.078 4.320 0.026 0.000 0.208 3824 K C 2.296 178.832 176.600 -0.106 0.000 1.048 3824 K CA 1.901 58.075 56.287 -0.188 0.000 0.929 3824 K CB -0.161 32.233 32.500 -0.176 0.000 0.713 3824 K HN 0.345 nan 8.250 nan 0.000 0.439 3825 K N -0.313 120.043 120.400 -0.073 0.000 2.025 3825 K HA -0.109 4.226 4.320 0.026 0.000 0.207 3825 K C 1.789 178.361 176.600 -0.048 0.000 1.049 3825 K CA 2.023 58.286 56.287 -0.040 0.000 0.933 3825 K CB -0.174 32.322 32.500 -0.006 0.000 0.714 3825 K HN 0.071 nan 8.250 nan 0.000 0.438 3826 T N 0.665 115.186 114.554 -0.055 0.000 2.746 3826 T HA -0.167 4.199 4.350 0.026 0.000 0.267 3826 T C 2.013 176.680 174.700 -0.056 0.000 1.039 3826 T CA 1.640 63.707 62.100 -0.055 0.000 1.142 3826 T CB -0.385 68.449 68.868 -0.057 0.000 0.866 3826 T HN 0.545 nan 8.240 nan 0.000 0.444 3827 S N 1.624 117.279 115.700 -0.074 0.000 2.382 3827 S HA -0.094 4.391 4.470 0.026 0.000 0.228 3827 S C 1.996 176.574 174.600 -0.037 0.000 1.027 3827 S CA 0.748 58.910 58.200 -0.064 0.000 0.991 3827 S CB -0.310 62.838 63.200 -0.086 0.000 0.823 3827 S HN 0.187 nan 8.310 nan 0.000 0.469 3828 K N 1.237 121.614 120.400 -0.038 0.000 2.280 3828 K HA 0.006 4.342 4.320 0.026 0.000 0.202 3828 K C 1.956 178.549 176.600 -0.011 0.000 1.047 3828 K CA 1.328 57.601 56.287 -0.024 0.000 0.942 3828 K CB -0.263 32.220 32.500 -0.028 0.000 0.739 3828 K HN 0.690 nan 8.250 nan 0.000 0.457 3829 E N -0.395 119.796 120.200 -0.014 0.000 2.190 3829 E HA 0.011 4.377 4.350 0.026 0.000 0.191 3829 E C 1.820 178.425 176.600 0.008 0.000 0.978 3829 E CA 0.569 56.966 56.400 -0.004 0.000 0.839 3829 E CB 0.135 29.826 29.700 -0.015 0.000 0.787 3829 E HN 0.212 nan 8.360 nan 0.000 0.473 3830 A N 1.175 123.995 122.820 0.000 0.000 1.975 3830 A HA 0.058 4.394 4.320 0.026 0.000 0.215 3830 A C 1.124 178.730 177.584 0.037 0.000 1.170 3830 A CA 0.724 52.765 52.037 0.007 0.000 0.656 3830 A CB 0.060 19.049 19.000 -0.017 0.000 0.821 3830 A HN 0.139 nan 8.150 nan 0.000 0.449 3831 V N -4.824 115.119 119.914 0.048 0.000 3.007 3831 V HA 0.898 5.034 4.120 0.026 0.000 0.311 3831 V C -0.247 175.918 176.094 0.118 0.000 1.120 3831 V CA -0.182 62.174 62.300 0.094 0.000 0.980 3831 V CB 1.305 33.167 31.823 0.064 0.000 1.033 3831 V HN 0.766 nan 8.190 nan 0.000 0.429 3832 G N 0.538 109.468 108.800 0.217 0.000 2.690 3832 G HA2 0.632 4.607 3.960 0.026 0.000 0.291 3832 G HA3 0.632 4.607 3.960 0.026 0.000 0.291 3832 G C -1.602 173.356 174.900 0.097 0.000 1.403 3832 G CA -0.742 44.430 45.100 0.120 0.000 0.864 3832 G HN 1.112 nan 8.290 nan 0.000 0.480 3833 V N 1.016 120.781 119.914 -0.248 0.000 2.383 3833 V HA 0.590 4.725 4.120 0.026 0.000 0.275 3833 V C -0.827 174.951 176.094 -0.528 0.000 1.036 3833 V CA -0.231 61.925 62.300 -0.240 0.000 0.889 3833 V CB -0.106 31.471 31.823 -0.410 0.000 0.985 3833 V HN 0.631 nan 8.190 nan 0.000 0.459 3834 Y N 1.602 121.884 120.300 -0.030 0.000 2.644 3834 Y HA 0.728 5.293 4.550 0.026 0.000 0.338 3834 Y C 0.648 176.496 175.900 -0.087 0.000 1.119 3834 Y CA -1.167 56.831 58.100 -0.169 0.000 1.060 3834 Y CB 1.113 39.304 38.460 -0.448 0.000 1.294 3834 Y HN 0.553 nan 8.280 nan 0.000 0.472 3835 R N 0.607 121.135 120.500 0.046 0.000 2.570 3835 R HA 0.493 4.849 4.340 0.026 0.000 0.277 3835 R C -0.029 176.347 176.300 0.128 0.000 1.039 3835 R CA 0.221 56.351 56.100 0.051 0.000 1.065 3835 R CB 0.169 30.470 30.300 0.002 0.000 0.964 3835 R HN 0.636 nan 8.270 nan 0.000 0.428 3836 S N 2.126 117.952 115.700 0.209 0.000 2.532 3836 S HA 0.625 5.111 4.470 0.026 0.000 0.301 3836 S C -1.858 172.847 174.600 0.174 0.000 1.083 3836 S CA -1.482 56.905 58.200 0.312 0.000 1.025 3836 S CB 1.969 65.364 63.200 0.325 0.000 1.056 3836 S HN 0.540 nan 8.310 nan 0.000 0.494 3837 P HA 0.188 nan 4.420 nan 0.000 0.231 3837 P C 1.073 178.426 177.300 0.088 0.000 1.168 3837 P CA 0.493 63.652 63.100 0.099 0.000 0.779 3837 P CB 0.084 31.839 31.700 0.092 0.000 0.844 3838 I N -1.988 118.647 120.570 0.108 0.000 2.206 3838 I HA -0.044 4.141 4.170 0.026 0.000 0.239 3838 I C 1.274 177.497 176.117 0.178 0.000 1.078 3838 I CA 1.000 62.364 61.300 0.106 0.000 1.367 3838 I CB -0.136 37.909 38.000 0.075 0.000 1.078 3838 I HN 0.070 nan 8.210 nan 0.000 0.413 3839 H N -0.293 118.827 119.070 0.083 0.000 3.129 3839 H HA 0.225 4.796 4.556 0.026 0.000 0.342 3839 H C 0.293 175.696 175.328 0.125 0.000 1.092 3839 H CA 0.127 56.233 56.048 0.096 0.000 1.310 3839 H CB 1.097 30.917 29.762 0.098 0.000 1.932 3839 H HN 0.332 nan 8.280 nan 0.000 0.507 3840 G N 4.748 113.342 108.800 -0.344 0.000 2.700 3840 G HA2 -0.341 3.634 3.960 0.026 0.000 0.350 3840 G HA3 -0.341 3.634 3.960 0.026 0.000 0.350 3840 G C 0.080 175.037 174.900 0.094 0.000 1.250 3840 G CA 0.779 45.816 45.100 -0.106 0.000 0.978 3840 G HN 0.703 nan 8.290 nan 0.000 0.551 3841 R N 0.483 121.094 120.500 0.186 0.000 2.604 3841 R HA 0.590 4.945 4.340 0.026 0.000 0.287 3841 R C 0.362 176.821 176.300 0.265 0.000 0.970 3841 R CA 0.120 56.307 56.100 0.145 0.000 0.946 3841 R CB 1.654 31.912 30.300 -0.070 0.000 1.127 3841 R HN 0.825 nan 8.270 nan 0.000 0.473 3842 G N 1.163 110.145 108.800 0.304 0.000 2.658 3842 G HA2 0.509 4.484 3.960 0.026 0.000 0.292 3842 G HA3 0.509 4.484 3.960 0.026 0.000 0.292 3842 G C -1.893 173.214 174.900 0.344 0.000 1.320 3842 G CA -0.631 44.654 45.100 0.308 0.000 0.933 3842 G HN 0.346 nan 8.290 nan 0.000 0.476 3843 L N 0.041 121.365 121.223 0.169 0.000 2.295 3843 L HA 0.796 5.152 4.340 0.026 0.000 0.285 3843 L C -1.297 175.599 176.870 0.044 0.000 1.035 3843 L CA -0.629 54.321 54.840 0.184 0.000 0.806 3843 L CB 0.645 42.763 42.059 0.098 0.000 1.214 3843 L HN 0.374 nan 8.230 nan 0.000 0.426 3844 F N 3.203 123.245 119.950 0.153 0.000 2.579 3844 F HA 0.439 4.981 4.527 0.025 0.000 0.324 3844 F C -0.084 175.765 175.800 0.082 0.000 1.058 3844 F CA -0.543 57.520 58.000 0.106 0.000 0.944 3844 F CB 1.566 40.615 39.000 0.082 0.000 1.245 3844 F HN 0.441 nan 8.300 nan 0.000 0.477 3845 C N 2.967 122.386 119.300 0.198 0.000 2.499 3845 C HA 0.269 4.745 4.460 0.026 0.000 0.386 3845 C C 1.064 176.126 174.990 0.120 0.000 1.293 3845 C CA -0.415 58.675 59.018 0.119 0.000 1.884 3845 C CB -0.471 27.305 27.740 0.061 0.000 2.509 3845 C HN 0.917 nan 8.230 nan 0.000 0.566 3846 K N 2.923 123.384 120.400 0.102 0.000 2.352 3846 K HA 0.152 4.487 4.320 0.026 0.000 0.194 3846 K C 0.628 177.257 176.600 0.049 0.000 1.038 3846 K CA 0.272 56.606 56.287 0.079 0.000 1.023 3846 K CB 0.394 32.956 32.500 0.103 0.000 0.840 3846 K HN 0.674 nan 8.250 nan 0.000 0.519 3847 R N 1.308 121.832 120.500 0.040 0.000 2.535 3847 R HA 0.133 4.488 4.340 0.026 0.000 0.274 3847 R C -1.504 174.801 176.300 0.008 0.000 1.090 3847 R CA -0.658 55.458 56.100 0.026 0.000 0.930 3847 R CB 0.965 31.275 30.300 0.016 0.000 1.223 3847 R HN -0.085 nan 8.270 nan 0.000 0.441 3848 N N 3.259 121.963 118.700 0.008 0.000 2.138 3848 N HA -0.079 4.676 4.740 0.026 0.000 0.271 3848 N C -0.508 174.951 175.510 -0.084 0.000 1.272 3848 N CA 0.937 53.954 53.050 -0.054 0.000 0.819 3848 N CB 0.210 38.673 38.487 -0.039 0.000 1.052 3848 N HN 0.401 nan 8.380 nan 0.000 0.479 3849 I N 1.760 122.249 120.570 -0.135 0.000 2.404 3849 I HA 0.177 4.363 4.170 0.026 0.000 0.293 3849 I C 0.106 176.147 176.117 -0.127 0.000 0.992 3849 I CA -0.917 60.322 61.300 -0.102 0.000 1.149 3849 I CB 1.346 39.301 38.000 -0.075 0.000 1.315 3849 I HN 0.259 nan 8.210 nan 0.000 0.446 3850 D N 4.565 124.921 120.400 -0.073 0.000 2.344 3850 D HA 0.279 4.935 4.640 0.026 0.000 0.244 3850 D C 0.186 176.474 176.300 -0.020 0.000 1.134 3850 D CA -0.158 53.809 54.000 -0.055 0.000 0.930 3850 D CB 1.319 42.108 40.800 -0.019 0.000 1.175 3850 D HN 0.567 nan 8.370 nan 0.000 0.437 3851 A N 0.353 123.170 122.820 -0.005 0.000 2.548 3851 A HA 0.434 4.770 4.320 0.026 0.000 0.247 3851 A C 1.383 179.016 177.584 0.083 0.000 1.067 3851 A CA 0.619 52.680 52.037 0.040 0.000 0.757 3851 A CB -0.393 18.631 19.000 0.040 0.000 0.996 3851 A HN 0.822 nan 8.150 nan 0.000 0.504 3852 G N 1.330 110.214 108.800 0.140 0.000 2.179 3852 G HA2 -0.248 3.727 3.960 0.026 0.000 0.260 3852 G HA3 -0.248 3.727 3.960 0.026 0.000 0.260 3852 G C 0.183 175.228 174.900 0.241 0.000 0.977 3852 G CA 0.558 45.780 45.100 0.203 0.000 0.641 3852 G HN 1.133 nan 8.290 nan 0.000 0.533 3853 E N 0.115 120.405 120.200 0.151 0.000 2.366 3853 E HA 0.518 4.883 4.350 0.026 0.000 0.266 3853 E C 1.011 177.641 176.600 0.050 0.000 1.051 3853 E CA -0.795 55.669 56.400 0.107 0.000 0.884 3853 E CB 0.226 29.942 29.700 0.027 0.000 1.006 3853 E HN 0.320 nan 8.360 nan 0.000 0.417 3854 M N 3.937 123.496 119.600 -0.069 0.000 2.268 3854 M HA -0.023 4.473 4.480 0.026 0.000 0.349 3854 M C 0.619 176.768 176.300 -0.252 0.000 1.485 3854 M CA -0.242 54.822 55.300 -0.393 0.000 1.094 3854 M CB 0.917 33.313 32.600 -0.340 0.000 1.843 3854 M HN 0.496 nan 8.290 nan 0.000 0.460 3855 V N 4.874 124.627 119.914 -0.268 0.000 2.374 3855 V HA 0.218 4.354 4.120 0.026 0.000 0.241 3855 V C 0.742 176.756 176.094 -0.134 0.000 1.034 3855 V CA 0.962 63.173 62.300 -0.149 0.000 1.037 3855 V CB 0.241 32.003 31.823 -0.103 0.000 0.682 3855 V HN 0.818 nan 8.190 nan 0.000 0.463 3856 I N -0.448 120.033 120.570 -0.148 0.000 2.771 3856 I HA 0.269 4.455 4.170 0.026 0.000 0.291 3856 I C -1.163 174.914 176.117 -0.066 0.000 1.527 3856 I CA -0.553 60.689 61.300 -0.097 0.000 1.024 3856 I CB 2.250 40.225 38.000 -0.042 0.000 1.388 3856 I HN 0.226 nan 8.210 nan 0.000 0.447 3857 E N 5.469 125.644 120.200 -0.041 0.000 2.313 3857 E HA 0.071 4.436 4.350 0.026 0.000 0.276 3857 E C -1.508 175.153 176.600 0.101 0.000 1.031 3857 E CA -0.430 56.008 56.400 0.062 0.000 0.857 3857 E CB 0.971 30.741 29.700 0.116 0.000 1.040 3857 E HN 0.540 nan 8.360 nan 0.000 0.408 3858 Y N 4.139 124.466 120.300 0.044 0.000 2.573 3858 Y HA 0.298 4.862 4.550 0.023 0.000 0.346 3858 Y C -0.207 175.738 175.900 0.076 0.000 1.198 3858 Y CA -0.463 57.679 58.100 0.071 0.000 1.627 3858 Y CB -0.231 38.280 38.460 0.084 0.000 1.457 3858 Y HN 0.563 nan 8.280 nan 0.000 0.483 3859 A N 3.931 126.724 122.820 -0.045 0.000 2.351 3859 A HA 0.780 5.116 4.320 0.026 0.000 0.257 3859 A C 0.554 178.155 177.584 0.029 0.000 1.087 3859 A CA 0.571 52.631 52.037 0.039 0.000 0.798 3859 A CB 0.114 19.117 19.000 0.006 0.000 1.033 3859 A HN 1.102 nan 8.150 nan 0.000 0.488 3860 G N 0.225 109.096 108.800 0.118 0.000 2.341 3860 G HA2 0.322 4.298 3.960 0.026 0.000 0.293 3860 G HA3 0.322 4.298 3.960 0.026 0.000 0.293 3860 G C -1.390 173.596 174.900 0.144 0.000 1.298 3860 G CA -0.940 44.246 45.100 0.144 0.000 0.868 3860 G HN 0.843 nan 8.290 nan 0.000 0.540 3861 N N -0.560 118.230 118.700 0.150 0.000 2.426 3861 N HA 0.480 5.236 4.740 0.026 0.000 0.275 3861 N C -0.010 175.556 175.510 0.093 0.000 1.019 3861 N CA -0.568 52.547 53.050 0.107 0.000 0.941 3861 N CB 2.443 41.000 38.487 0.118 0.000 1.123 3861 N HN 0.375 nan 8.380 nan 0.000 0.486 3862 V N 4.233 124.175 119.914 0.047 0.000 2.485 3862 V HA 0.140 4.275 4.120 0.026 0.000 0.287 3862 V C 0.555 176.667 176.094 0.030 0.000 1.022 3862 V CA 0.150 62.466 62.300 0.027 0.000 1.067 3862 V CB -0.780 31.029 31.823 -0.022 0.000 0.967 3862 V HN 0.541 nan 8.190 nan 0.000 0.479 3863 I N 1.759 122.353 120.570 0.039 0.000 3.042 3863 I HA 0.918 5.104 4.170 0.026 0.000 0.310 3863 I C 0.131 176.261 176.117 0.020 0.000 1.117 3863 I CA -1.328 59.990 61.300 0.031 0.000 1.003 3863 I CB 2.006 40.034 38.000 0.046 0.000 1.228 3863 I HN 0.517 nan 8.210 nan 0.000 0.443 3864 R N 1.360 121.866 120.500 0.011 0.000 2.594 3864 R HA 0.287 4.643 4.340 0.026 0.000 0.272 3864 R C 0.983 177.289 176.300 0.010 0.000 1.074 3864 R CA 0.300 56.403 56.100 0.005 0.000 1.105 3864 R CB 0.171 30.469 30.300 -0.002 0.000 1.008 3864 R HN 0.864 nan 8.270 nan 0.000 0.472 3865 S N 0.917 116.621 115.700 0.008 0.000 2.419 3865 S HA -0.130 4.355 4.470 0.026 0.000 0.235 3865 S C 1.691 176.294 174.600 0.005 0.000 1.019 3865 S CA 1.744 59.950 58.200 0.010 0.000 0.982 3865 S CB -0.584 62.619 63.200 0.005 0.000 0.789 3865 S HN 0.781 nan 8.310 nan 0.000 0.490 3866 I N -1.392 119.178 120.570 0.000 0.000 3.564 3866 I HA 0.134 4.320 4.170 0.026 0.000 0.294 3866 I C 1.437 177.550 176.117 -0.006 0.000 1.289 3866 I CA 0.415 61.712 61.300 -0.004 0.000 1.325 3866 I CB -0.362 37.634 38.000 -0.007 0.000 1.039 3866 I HN 0.242 nan 8.210 nan 0.000 0.474 3867 Q N 1.245 121.043 119.800 -0.003 0.000 2.384 3867 Q HA 0.004 4.359 4.340 0.026 0.000 0.207 3867 Q C 2.094 178.092 176.000 -0.004 0.000 0.904 3867 Q CA 1.122 56.919 55.803 -0.010 0.000 0.933 3867 Q CB 0.326 29.058 28.738 -0.010 0.000 1.077 3867 Q HN 0.698 nan 8.270 nan 0.000 0.522 3868 T N -0.713 113.848 114.554 0.012 0.000 2.674 3868 T HA -0.220 4.145 4.350 0.026 0.000 0.265 3868 T C 1.420 176.131 174.700 0.018 0.000 1.039 3868 T CA 1.601 63.718 62.100 0.029 0.000 1.150 3868 T CB -0.434 68.456 68.868 0.036 0.000 0.864 3868 T HN 0.145 nan 8.240 nan 0.000 0.427 3869 D N 1.941 122.344 120.400 0.005 0.000 2.106 3869 D HA -0.108 4.548 4.640 0.026 0.000 0.191 3869 D C 2.617 178.915 176.300 -0.004 0.000 0.997 3869 D CA 2.527 56.527 54.000 0.001 0.000 0.834 3869 D CB -0.392 40.405 40.800 -0.006 0.000 0.956 3869 D HN 0.592 nan 8.370 nan 0.000 0.448 3870 K N 0.716 121.106 120.400 -0.017 0.000 2.103 3870 K HA -0.130 4.205 4.320 0.026 0.000 0.207 3870 K C 2.251 178.819 176.600 -0.053 0.000 1.048 3870 K CA 1.477 57.747 56.287 -0.028 0.000 0.930 3870 K CB -0.726 31.750 32.500 -0.039 0.000 0.716 3870 K HN 0.198 nan 8.250 nan 0.000 0.444 3871 R N 0.065 120.515 120.500 -0.083 0.000 2.092 3871 R HA -0.085 4.270 4.340 0.026 0.000 0.231 3871 R C 2.407 178.591 176.300 -0.194 0.000 1.119 3871 R CA 1.529 57.501 56.100 -0.215 0.000 0.970 3871 R CB -0.134 30.081 30.300 -0.143 0.000 0.864 3871 R HN 0.717 nan 8.270 nan 0.000 0.440 3872 E N 0.647 120.857 120.200 0.017 0.000 2.110 3872 E HA -0.183 4.182 4.350 0.026 0.000 0.193 3872 E C 1.886 178.532 176.600 0.077 0.000 0.988 3872 E CA 1.143 57.615 56.400 0.120 0.000 0.804 3872 E CB 0.023 29.773 29.700 0.083 0.000 0.745 3872 E HN 0.301 nan 8.360 nan 0.000 0.458 3873 K N 0.145 120.562 120.400 0.028 0.000 2.062 3873 K HA -0.147 4.189 4.320 0.026 0.000 0.205 3873 K C 2.097 178.711 176.600 0.023 0.000 1.051 3873 K CA 1.039 57.340 56.287 0.024 0.000 0.941 3873 K CB -0.243 32.267 32.500 0.016 0.000 0.719 3873 K HN 0.125 nan 8.250 nan 0.000 0.440 3874 Y N 0.729 120.951 120.300 -0.129 0.000 2.128 3874 Y HA -0.338 4.228 4.550 0.026 0.000 0.284 3874 Y C 1.904 177.757 175.900 -0.079 0.000 1.154 3874 Y CA 1.641 59.649 58.100 -0.153 0.000 1.149 3874 Y CB -0.293 38.003 38.460 -0.273 0.000 0.976 3874 Y HN 0.013 nan 8.280 nan 0.000 0.505 3875 Y N 0.189 120.536 120.300 0.078 0.000 2.145 3875 Y HA -0.212 4.352 4.550 0.025 0.000 0.286 3875 Y C 2.508 178.358 175.900 -0.084 0.000 1.145 3875 Y CA 1.530 59.620 58.100 -0.016 0.000 1.148 3875 Y CB -1.210 37.294 38.460 0.073 0.000 0.981 3875 Y HN 0.198 nan 8.280 nan 0.000 0.507 3876 D N -0.285 120.181 120.400 0.111 0.000 2.149 3876 D HA -0.169 4.487 4.640 0.026 0.000 0.198 3876 D C 2.212 178.500 176.300 -0.020 0.000 0.990 3876 D CA 1.676 55.700 54.000 0.039 0.000 0.839 3876 D CB -0.289 40.530 40.800 0.031 0.000 0.948 3876 D HN 0.337 nan 8.370 nan 0.000 0.460 3877 S N -1.285 114.371 115.700 -0.073 0.000 2.522 3877 S HA -0.010 4.476 4.470 0.026 0.000 0.227 3877 S C 1.506 176.019 174.600 -0.144 0.000 0.986 3877 S CA 0.399 58.536 58.200 -0.105 0.000 0.929 3877 S CB 0.048 63.175 63.200 -0.122 0.000 0.769 3877 S HN 0.028 nan 8.310 nan 0.000 0.529 3878 K N 0.743 121.037 120.400 -0.178 0.000 2.358 3878 K HA 0.293 4.628 4.320 0.026 0.000 0.200 3878 K C 0.950 177.515 176.600 -0.059 0.000 1.030 3878 K CA 0.496 56.688 56.287 -0.160 0.000 1.097 3878 K CB 0.202 32.539 32.500 -0.272 0.000 0.862 3878 K HN 0.506 nan 8.250 nan 0.000 0.534 3879 G N 2.428 111.211 108.800 -0.029 0.000 2.353 3879 G HA2 -0.247 3.729 3.960 0.026 0.000 0.294 3879 G HA3 -0.247 3.729 3.960 0.026 0.000 0.294 3879 G C -0.201 174.709 174.900 0.017 0.000 1.077 3879 G CA 0.025 45.125 45.100 0.000 0.000 1.098 3879 G HN 0.265 nan 8.290 nan 0.000 0.511 3880 I N 0.273 120.864 120.570 0.036 0.000 2.498 3880 I HA 0.534 4.720 4.170 0.026 0.000 0.290 3880 I C 0.950 177.065 176.117 -0.004 0.000 1.032 3880 I CA -0.837 60.479 61.300 0.028 0.000 1.073 3880 I CB 2.174 40.209 38.000 0.058 0.000 1.251 3880 I HN 0.258 nan 8.210 nan 0.000 0.426 3881 G N 4.475 113.271 108.800 -0.007 0.000 2.358 3881 G HA2 0.241 4.216 3.960 0.026 0.000 0.273 3881 G HA3 0.241 4.216 3.960 0.026 0.000 0.273 3881 G C -0.419 174.392 174.900 -0.149 0.000 1.215 3881 G CA -0.166 44.911 45.100 -0.038 0.000 0.910 3881 G HN 0.682 nan 8.290 nan 0.000 0.467 3882 C N 4.235 123.386 119.300 -0.247 0.000 2.415 3882 C HA 0.682 5.158 4.460 0.026 0.000 0.369 3882 C C -0.823 173.952 174.990 -0.359 0.000 1.279 3882 C CA -0.853 58.027 59.018 -0.230 0.000 1.886 3882 C CB -1.199 26.533 27.740 -0.012 0.000 2.468 3882 C HN 0.614 nan 8.230 nan 0.000 0.553 3883 Y N 6.052 126.319 120.300 -0.055 0.000 2.329 3883 Y HA 0.643 5.209 4.550 0.026 0.000 0.328 3883 Y C 0.269 176.254 175.900 0.142 0.000 0.992 3883 Y CA -0.521 57.599 58.100 0.032 0.000 1.151 3883 Y CB 1.132 39.580 38.460 -0.021 0.000 1.150 3883 Y HN 0.551 nan 8.280 nan 0.000 0.450 3884 M N 3.976 123.731 119.600 0.258 0.000 2.531 3884 M HA 0.469 4.964 4.480 0.026 0.000 0.286 3884 M C -1.764 174.594 176.300 0.097 0.000 1.232 3884 M CA -0.613 54.826 55.300 0.232 0.000 0.877 3884 M CB 3.444 36.132 32.600 0.146 0.000 1.726 3884 M HN 0.625 nan 8.290 nan 0.000 0.463 3885 F N 1.436 121.305 119.950 -0.136 0.000 2.562 3885 F HA 0.527 5.072 4.527 0.030 0.000 0.319 3885 F C -0.331 175.358 175.800 -0.185 0.000 1.154 3885 F CA -0.899 56.891 58.000 -0.350 0.000 0.931 3885 F CB 1.491 39.923 39.000 -0.947 0.000 1.198 3885 F HN 0.556 nan 8.300 nan 0.000 0.444 3886 R N 6.054 126.736 120.500 0.304 0.000 2.401 3886 R HA 0.279 4.635 4.340 0.026 0.000 0.299 3886 R C 0.392 176.773 176.300 0.134 0.000 1.064 3886 R CA 0.035 56.232 56.100 0.161 0.000 1.000 3886 R CB 0.645 30.998 30.300 0.089 0.000 0.973 3886 R HN 0.897 nan 8.270 nan 0.000 0.438 3887 I N 2.424 123.014 120.570 0.035 0.000 2.270 3887 I HA -0.091 4.095 4.170 0.026 0.000 0.239 3887 I C 0.380 176.494 176.117 -0.005 0.000 1.080 3887 I CA 1.095 62.380 61.300 -0.025 0.000 1.383 3887 I CB -0.059 37.918 38.000 -0.040 0.000 1.097 3887 I HN 0.752 nan 8.210 nan 0.000 0.420 3888 D N -2.062 118.341 120.400 0.004 0.000 3.009 3888 D HA 0.095 4.751 4.640 0.026 0.000 0.318 3888 D C 0.115 176.420 176.300 0.009 0.000 1.273 3888 D CA -0.497 53.507 54.000 0.006 0.000 1.001 3888 D CB -0.036 40.761 40.800 -0.004 0.000 1.411 3888 D HN -0.266 nan 8.370 nan 0.000 0.577 3889 D N -1.154 119.249 120.400 0.005 0.000 2.264 3889 D HA -0.035 4.620 4.640 0.026 0.000 0.208 3889 D C 1.291 177.592 176.300 0.002 0.000 0.966 3889 D CA 1.701 55.703 54.000 0.004 0.000 0.864 3889 D CB 0.011 40.812 40.800 0.001 0.000 0.933 3889 D HN 0.371 nan 8.370 nan 0.000 0.499 3890 S N -1.699 114.001 115.700 -0.000 0.000 2.578 3890 S HA 0.233 4.719 4.470 0.026 0.000 0.228 3890 S C 0.519 175.119 174.600 -0.000 0.000 1.022 3890 S CA -0.513 57.686 58.200 -0.002 0.000 0.967 3890 S CB 1.256 64.453 63.200 -0.006 0.000 0.914 3890 S HN -0.018 nan 8.310 nan 0.000 0.515 3891 E N 0.375 120.576 120.200 0.002 0.000 2.340 3891 E HA 0.714 5.079 4.350 0.026 0.000 0.273 3891 E C -1.826 174.783 176.600 0.016 0.000 0.891 3891 E CA -0.835 55.567 56.400 0.003 0.000 0.757 3891 E CB 2.715 32.409 29.700 -0.011 0.000 1.231 3891 E HN 0.088 nan 8.360 nan 0.000 0.439 3892 V N 1.773 121.704 119.914 0.029 0.000 2.932 3892 V HA 0.278 4.413 4.120 0.026 0.000 0.307 3892 V C -0.729 175.410 176.094 0.075 0.000 1.147 3892 V CA -0.906 61.428 62.300 0.056 0.000 0.951 3892 V CB 2.212 34.074 31.823 0.065 0.000 1.031 3892 V HN 0.432 nan 8.190 nan 0.000 0.426 3893 V N 2.589 122.567 119.914 0.106 0.000 2.406 3893 V HA 0.325 4.460 4.120 0.026 0.000 0.272 3893 V C -0.268 175.973 176.094 0.244 0.000 1.043 3893 V CA -0.181 62.218 62.300 0.166 0.000 0.915 3893 V CB 1.514 33.466 31.823 0.214 0.000 0.988 3893 V HN 0.911 nan 8.190 nan 0.000 0.466 3894 D N 4.578 125.109 120.400 0.218 0.000 2.428 3894 D HA 0.441 5.097 4.640 0.026 0.000 0.221 3894 D C 0.571 177.007 176.300 0.227 0.000 1.123 3894 D CA -0.316 53.826 54.000 0.237 0.000 0.869 3894 D CB 1.684 42.617 40.800 0.221 0.000 1.032 3894 D HN 0.572 nan 8.370 nan 0.000 0.506 3895 A N 3.055 126.023 122.820 0.247 0.000 2.337 3895 A HA 0.091 4.427 4.320 0.026 0.000 0.227 3895 A C 1.785 179.373 177.584 0.007 0.000 1.259 3895 A CA 0.049 52.141 52.037 0.091 0.000 0.870 3895 A CB -0.092 18.858 19.000 -0.083 0.000 0.927 3895 A HN 0.543 nan 8.150 nan 0.000 0.497 3896 T N 0.289 114.857 114.554 0.023 0.000 2.674 3896 T HA -0.121 4.244 4.350 0.026 0.000 0.265 3896 T C 1.836 176.439 174.700 -0.161 0.000 1.039 3896 T CA 1.620 63.643 62.100 -0.128 0.000 1.150 3896 T CB -0.168 68.376 68.868 -0.539 0.000 0.864 3896 T HN 0.364 nan 8.240 nan 0.000 0.427 3897 M N 0.101 119.621 119.600 -0.133 0.000 2.545 3897 M HA 0.186 4.681 4.480 0.026 0.000 0.264 3897 M C 0.371 176.364 176.300 -0.513 0.000 1.155 3897 M CA 1.197 56.326 55.300 -0.285 0.000 1.162 3897 M CB -0.463 31.985 32.600 -0.254 0.000 1.330 3897 M HN 0.295 nan 8.290 nan 0.000 0.479 3898 H N -0.400 118.679 119.070 0.015 0.000 2.624 3898 H HA 0.520 5.095 4.556 0.031 0.000 0.233 3898 H C 0.654 175.964 175.328 -0.030 0.000 1.376 3898 H CA -0.437 55.612 56.048 0.003 0.000 1.137 3898 H CB 0.162 29.939 29.762 0.026 0.000 1.867 3898 H HN 0.234 nan 8.280 nan 0.000 0.547 3899 G N 0.258 109.040 108.800 -0.030 0.000 2.568 3899 G HA2 0.335 4.310 3.960 0.026 0.000 0.293 3899 G HA3 0.335 4.310 3.960 0.026 0.000 0.293 3899 G C 0.014 174.832 174.900 -0.137 0.000 1.347 3899 G CA -0.518 44.503 45.100 -0.132 0.000 1.039 3899 G HN 0.452 nan 8.290 nan 0.000 0.523 3900 N N -3.007 115.562 118.700 -0.218 0.000 3.513 3900 N HA 0.475 5.230 4.740 0.026 0.000 0.351 3900 N C 0.977 176.401 175.510 -0.144 0.000 1.624 3900 N CA 0.108 53.079 53.050 -0.133 0.000 0.712 3900 N CB 0.594 39.026 38.487 -0.091 0.000 2.106 3900 N HN 0.568 nan 8.380 nan 0.000 0.649 3901 A N -0.665 122.142 122.820 -0.022 0.000 2.119 3901 A HA 0.307 4.643 4.320 0.026 0.000 0.217 3901 A C 1.949 179.563 177.584 0.051 0.000 1.153 3901 A CA 1.484 53.603 52.037 0.137 0.000 0.692 3901 A CB -1.363 17.711 19.000 0.122 0.000 0.799 3901 A HN 0.833 nan 8.150 nan 0.000 0.458 3902 A N 0.477 123.239 122.820 -0.096 0.000 2.024 3902 A HA -0.196 4.139 4.320 0.026 0.000 0.220 3902 A C 2.092 179.619 177.584 -0.096 0.000 1.164 3902 A CA 1.449 53.454 52.037 -0.052 0.000 0.643 3902 A CB -0.477 18.493 19.000 -0.050 0.000 0.806 3902 A HN 0.582 nan 8.150 nan 0.000 0.451 3903 R N -1.754 118.475 120.500 -0.451 0.000 2.241 3903 R HA -0.095 4.261 4.340 0.026 0.000 0.224 3903 R C 0.413 176.404 176.300 -0.515 0.000 1.101 3903 R CA 1.175 56.908 56.100 -0.612 0.000 0.995 3903 R CB -0.293 29.184 30.300 -1.371 0.000 0.870 3903 R HN 0.602 nan 8.270 nan 0.000 0.463 3904 F N 0.168 120.120 119.950 0.004 0.000 2.664 3904 F HA 0.256 4.798 4.527 0.025 0.000 0.303 3904 F C 0.624 176.470 175.800 0.077 0.000 1.092 3904 F CA -0.560 57.479 58.000 0.065 0.000 1.305 3904 F CB 0.185 39.205 39.000 0.033 0.000 1.054 3904 F HN -0.177 nan 8.300 nan 0.000 0.565 3905 I N 1.666 122.319 120.570 0.138 0.000 2.505 3905 I HA -0.009 4.176 4.170 0.026 0.000 0.287 3905 I C 0.298 176.463 176.117 0.080 0.000 1.104 3905 I CA -0.000 61.284 61.300 -0.026 0.000 1.387 3905 I CB -0.088 37.711 38.000 -0.335 0.000 1.404 3905 I HN 0.056 nan 8.210 nan 0.000 0.528 3906 N N 4.404 123.132 118.700 0.047 0.000 2.445 3906 N HA 0.130 4.886 4.740 0.026 0.000 0.264 3906 N C -0.333 175.139 175.510 -0.063 0.000 1.227 3906 N CA -0.414 52.680 53.050 0.074 0.000 0.963 3906 N CB 0.666 39.177 38.487 0.039 0.000 1.188 3906 N HN 0.532 nan 8.380 nan 0.000 0.491 3907 H N -0.891 117.863 119.070 -0.526 0.000 2.562 3907 H HA 0.384 4.955 4.556 0.025 0.000 0.352 3907 H C -0.578 174.556 175.328 -0.323 0.000 1.125 3907 H CA 0.081 55.684 56.048 -0.742 0.000 1.379 3907 H CB 0.660 29.517 29.762 -1.509 0.000 1.464 3907 H HN 0.334 nan 8.280 nan 0.000 0.563 3908 S N 2.764 117.832 115.700 -1.054 0.000 2.533 3908 S HA 0.202 4.687 4.470 0.026 0.000 0.271 3908 S C 0.310 174.487 174.600 -0.705 0.000 1.143 3908 S CA -0.744 57.057 58.200 -0.664 0.000 0.891 3908 S CB 0.592 63.618 63.200 -0.290 0.000 1.105 3908 S HN 0.849 nan 8.310 nan 0.000 0.468 3909 C N 2.601 121.711 119.300 -0.317 0.000 2.472 3909 C HA 0.246 4.721 4.460 0.026 0.000 0.278 3909 C C 1.004 175.944 174.990 -0.082 0.000 1.447 3909 C CA 0.126 59.078 59.018 -0.111 0.000 1.773 3909 C CB -1.477 26.270 27.740 0.013 0.000 1.793 3909 C HN 0.785 nan 8.230 nan 0.000 0.544 3910 E N 0.686 120.827 120.200 -0.098 0.000 3.037 3910 E HA 0.223 4.588 4.350 0.026 0.000 0.220 3910 E C -2.543 174.026 176.600 -0.050 0.000 1.142 3910 E CA -1.168 55.202 56.400 -0.051 0.000 0.888 3910 E CB 0.871 30.552 29.700 -0.032 0.000 1.329 3910 E HN 0.383 nan 8.360 nan 0.000 0.409 3911 P HA 0.096 nan 4.420 nan 0.000 0.276 3911 P C 0.000 177.323 177.300 0.037 0.000 1.252 3911 P CA -0.371 62.724 63.100 -0.007 0.000 0.802 3911 P CB 0.705 32.438 31.700 0.055 0.000 1.035 3912 N N -1.579 117.148 118.700 0.045 0.000 2.171 3912 N HA 0.119 4.874 4.740 0.026 0.000 0.212 3912 N C -0.738 174.845 175.510 0.122 0.000 1.184 3912 N CA -0.017 53.075 53.050 0.070 0.000 0.888 3912 N CB -0.415 38.090 38.487 0.030 0.000 1.038 3912 N HN 0.155 nan 8.380 nan 0.000 0.517 3913 C N 0.615 120.015 119.300 0.167 0.000 2.707 3913 C HA 0.764 5.240 4.460 0.026 0.000 0.313 3913 C C -0.860 174.365 174.990 0.391 0.000 1.209 3913 C CA -0.974 58.178 59.018 0.222 0.000 1.635 3913 C CB 0.465 28.303 27.740 0.162 0.000 2.206 3913 C HN 0.509 nan 8.230 nan 0.000 0.485 3914 Y N -0.043 120.425 120.300 0.280 0.000 2.669 3914 Y HA 0.867 5.434 4.550 0.027 0.000 0.335 3914 Y C -0.224 175.855 175.900 0.299 0.000 1.116 3914 Y CA -0.783 57.465 58.100 0.247 0.000 1.081 3914 Y CB 0.943 39.490 38.460 0.144 0.000 1.297 3914 Y HN 0.625 nan 8.280 nan 0.000 0.484 3915 S N 1.278 117.174 115.700 0.326 0.000 2.599 3915 S HA 0.859 5.344 4.470 0.026 0.000 0.287 3915 S C -1.220 173.526 174.600 0.242 0.000 1.105 3915 S CA -1.000 57.325 58.200 0.208 0.000 0.899 3915 S CB 2.433 65.651 63.200 0.030 0.000 1.100 3915 S HN 0.764 nan 8.310 nan 0.000 0.482 3916 R N 0.444 121.074 120.500 0.217 0.000 2.740 3916 R HA 0.575 4.931 4.340 0.026 0.000 0.273 3916 R C -1.639 174.711 176.300 0.083 0.000 0.998 3916 R CA -0.721 55.483 56.100 0.174 0.000 0.900 3916 R CB 1.994 32.444 30.300 0.251 0.000 1.223 3916 R HN 0.618 nan 8.270 nan 0.000 0.466 3917 V N 4.221 124.152 119.914 0.029 0.000 2.439 3917 V HA 0.525 4.661 4.120 0.026 0.000 0.282 3917 V C 0.449 176.556 176.094 0.021 0.000 1.039 3917 V CA -0.546 61.750 62.300 -0.006 0.000 0.913 3917 V CB 1.287 33.085 31.823 -0.041 0.000 0.983 3917 V HN 0.632 nan 8.190 nan 0.000 0.460 3918 I N 1.575 122.154 120.570 0.015 0.000 2.730 3918 I HA 0.638 4.823 4.170 0.026 0.000 0.298 3918 I C -0.711 175.376 176.117 -0.050 0.000 1.089 3918 I CA -0.751 60.548 61.300 -0.002 0.000 1.041 3918 I CB 2.356 40.369 38.000 0.022 0.000 1.235 3918 I HN 0.461 nan 8.210 nan 0.000 0.423 3919 N N 5.150 123.817 118.700 -0.054 0.000 2.437 3919 N HA 0.495 5.250 4.740 0.026 0.000 0.259 3919 N C -1.634 173.835 175.510 -0.068 0.000 0.983 3919 N CA -0.284 52.723 53.050 -0.071 0.000 0.937 3919 N CB 1.442 39.895 38.487 -0.057 0.000 1.122 3919 N HN 0.615 nan 8.380 nan 0.000 0.499 3920 I N 2.984 123.515 120.570 -0.066 0.000 2.411 3920 I HA 0.198 4.383 4.170 0.026 0.000 0.284 3920 I C -0.388 175.718 176.117 -0.018 0.000 1.012 3920 I CA -0.177 61.084 61.300 -0.065 0.000 1.119 3920 I CB 1.383 39.272 38.000 -0.185 0.000 1.261 3920 I HN 0.461 nan 8.210 nan 0.000 0.448 3921 D N 5.144 125.535 120.400 -0.015 0.000 2.800 3921 D HA -0.162 4.494 4.640 0.026 0.000 0.232 3921 D C 1.139 177.428 176.300 -0.018 0.000 1.137 3921 D CA 1.686 55.684 54.000 -0.005 0.000 0.718 3921 D CB -1.286 39.524 40.800 0.016 0.000 1.084 3921 D HN 1.129 nan 8.370 nan 0.000 0.432 3922 G N -0.701 108.079 108.800 -0.033 0.000 2.153 3922 G HA2 -0.353 3.622 3.960 0.026 0.000 0.252 3922 G HA3 -0.353 3.622 3.960 0.026 0.000 0.252 3922 G C 0.058 174.914 174.900 -0.073 0.000 0.994 3922 G CA 0.505 45.578 45.100 -0.045 0.000 0.698 3922 G HN 0.502 nan 8.290 nan 0.000 0.521 3923 Q N -0.222 119.516 119.800 -0.103 0.000 2.330 3923 Q HA 0.386 4.742 4.340 0.026 0.000 0.269 3923 Q C -0.139 175.645 176.000 -0.360 0.000 1.022 3923 Q CA -0.713 54.963 55.803 -0.212 0.000 0.796 3923 Q CB 1.600 30.219 28.738 -0.198 0.000 1.271 3923 Q HN 0.384 nan 8.270 nan 0.000 0.450 3924 K N 2.616 122.799 120.400 -0.361 0.000 2.249 3924 K HA 0.331 4.666 4.320 0.026 0.000 0.280 3924 K C -0.560 175.713 176.600 -0.545 0.000 1.033 3924 K CA -0.241 55.852 56.287 -0.324 0.000 0.946 3924 K CB 0.728 33.121 32.500 -0.178 0.000 1.005 3924 K HN 0.451 nan 8.250 nan 0.000 0.469 3925 H N 1.826 120.821 119.070 -0.126 0.000 2.806 3925 H HA 0.339 4.900 4.556 0.010 0.000 0.367 3925 H C -0.503 174.780 175.328 -0.075 0.000 1.136 3925 H CA -0.744 55.245 56.048 -0.098 0.000 1.178 3925 H CB 1.565 31.203 29.762 -0.208 0.000 1.718 3925 H HN 0.364 nan 8.280 nan 0.000 0.540 3926 I N 2.967 123.579 120.570 0.069 0.000 2.315 3926 I HA 0.204 4.390 4.170 0.026 0.000 0.291 3926 I C -0.126 176.014 176.117 0.038 0.000 1.006 3926 I CA -0.641 60.625 61.300 -0.056 0.000 1.265 3926 I CB 1.173 38.993 38.000 -0.301 0.000 1.387 3926 I HN 0.062 nan 8.210 nan 0.000 0.475 3927 V N 7.009 126.944 119.914 0.035 0.000 2.604 3927 V HA 0.444 4.580 4.120 0.026 0.000 0.305 3927 V C 0.019 176.060 176.094 -0.088 0.000 1.043 3927 V CA -0.730 61.553 62.300 -0.028 0.000 0.888 3927 V CB 2.290 34.067 31.823 -0.077 0.000 0.995 3927 V HN 0.395 nan 8.190 nan 0.000 0.429 3928 I N 4.263 124.734 120.570 -0.164 0.000 2.353 3928 I HA 0.514 4.700 4.170 0.026 0.000 0.293 3928 I C -0.449 175.431 176.117 -0.396 0.000 0.992 3928 I CA -0.126 61.121 61.300 -0.087 0.000 1.268 3928 I CB 0.858 38.903 38.000 0.076 0.000 1.387 3928 I HN 0.419 nan 8.210 nan 0.000 0.478 3929 F N 2.925 122.668 119.950 -0.346 0.000 2.579 3929 F HA 0.690 5.232 4.527 0.025 0.000 0.324 3929 F C 0.505 176.076 175.800 -0.381 0.000 1.058 3929 F CA -0.969 56.762 58.000 -0.449 0.000 0.944 3929 F CB 1.732 40.245 39.000 -0.810 0.000 1.245 3929 F HN 0.480 nan 8.300 nan 0.000 0.477 3930 A N 2.458 125.293 122.820 0.024 0.000 2.320 3930 A HA 0.433 4.769 4.320 0.026 0.000 0.287 3930 A C 0.575 178.283 177.584 0.207 0.000 1.181 3930 A CA -0.444 51.637 52.037 0.074 0.000 0.831 3930 A CB 0.417 19.441 19.000 0.040 0.000 1.102 3930 A HN 0.989 nan 8.150 nan 0.000 0.513 3931 M N 1.114 120.869 119.600 0.259 0.000 2.492 3931 M HA 0.017 4.513 4.480 0.026 0.000 0.262 3931 M C 0.976 177.371 176.300 0.159 0.000 1.090 3931 M CA 1.194 56.674 55.300 0.300 0.000 1.110 3931 M CB -0.166 32.581 32.600 0.246 0.000 1.407 3931 M HN 0.865 nan 8.290 nan 0.000 0.470 3932 R N -1.237 119.326 120.500 0.106 0.000 2.747 3932 R HA 0.451 4.807 4.340 0.026 0.000 0.272 3932 R C -1.122 175.180 176.300 0.003 0.000 1.032 3932 R CA -1.111 55.024 56.100 0.058 0.000 0.896 3932 R CB 0.986 31.321 30.300 0.058 0.000 1.253 3932 R HN -0.255 nan 8.270 nan 0.000 0.461 3933 K N 1.171 121.547 120.400 -0.040 0.000 2.451 3933 K HA 0.201 4.537 4.320 0.026 0.000 0.280 3933 K C -0.786 175.658 176.600 -0.261 0.000 1.020 3933 K CA 0.169 56.342 56.287 -0.190 0.000 1.008 3933 K CB 0.347 32.702 32.500 -0.241 0.000 0.917 3933 K HN 0.443 nan 8.250 nan 0.000 0.478 3934 I N 4.934 125.307 120.570 -0.328 0.000 2.465 3934 I HA 0.245 4.431 4.170 0.026 0.000 0.291 3934 I C -0.882 175.041 176.117 -0.323 0.000 1.014 3934 I CA -1.080 60.091 61.300 -0.214 0.000 1.093 3934 I CB 1.249 39.199 38.000 -0.084 0.000 1.267 3934 I HN 0.535 nan 8.210 nan 0.000 0.431 3935 Y N 3.572 123.881 120.300 0.016 0.000 2.457 3935 Y HA 0.433 4.999 4.550 0.027 0.000 0.333 3935 Y C 0.686 176.599 175.900 0.021 0.000 1.119 3935 Y CA -0.779 57.330 58.100 0.016 0.000 1.143 3935 Y CB 0.943 39.411 38.460 0.013 0.000 1.230 3935 Y HN 0.434 nan 8.280 nan 0.000 0.469 3936 R N 0.923 121.529 120.500 0.177 0.000 2.478 3936 R HA 0.019 4.375 4.340 0.026 0.000 0.281 3936 R C 1.001 177.361 176.300 0.101 0.000 0.939 3936 R CA 1.825 57.989 56.100 0.106 0.000 1.120 3936 R CB -0.511 29.834 30.300 0.076 0.000 0.885 3936 R HN 1.105 nan 8.270 nan 0.000 0.415 3937 G N 2.916 111.771 108.800 0.092 0.000 2.284 3937 G HA2 -0.265 3.710 3.960 0.026 0.000 0.230 3937 G HA3 -0.265 3.710 3.960 0.026 0.000 0.230 3937 G C -0.086 174.959 174.900 0.240 0.000 1.021 3937 G CA 0.158 45.321 45.100 0.104 0.000 0.619 3937 G HN 0.652 nan 8.290 nan 0.000 0.510 3938 E N 1.270 121.570 120.200 0.167 0.000 2.392 3938 E HA 0.358 4.723 4.350 0.026 0.000 0.264 3938 E C 0.221 176.793 176.600 -0.048 0.000 1.024 3938 E CA -0.110 56.348 56.400 0.096 0.000 0.903 3938 E CB 0.906 30.648 29.700 0.071 0.000 0.963 3938 E HN 0.501 nan 8.360 nan 0.000 0.432 3939 E N 2.539 122.569 120.200 -0.284 0.000 2.289 3939 E HA 0.115 4.481 4.350 0.026 0.000 0.278 3939 E C -1.091 175.291 176.600 -0.363 0.000 1.032 3939 E CA -0.624 55.338 56.400 -0.730 0.000 0.854 3939 E CB 0.520 29.730 29.700 -0.816 0.000 1.046 3939 E HN 0.214 nan 8.360 nan 0.000 0.409 3940 L N 4.541 125.564 121.223 -0.334 0.000 2.290 3940 L HA 0.300 4.656 4.340 0.026 0.000 0.284 3940 L C 0.260 176.998 176.870 -0.221 0.000 1.078 3940 L CA 0.165 54.887 54.840 -0.197 0.000 0.815 3940 L CB 1.253 43.230 42.059 -0.136 0.000 1.162 3940 L HN 0.611 nan 8.230 nan 0.000 0.435 3941 T N -0.501 113.948 114.554 -0.175 0.000 2.906 3941 T HA 0.822 5.187 4.350 0.026 0.000 0.295 3941 T C -0.860 173.785 174.700 -0.093 0.000 1.075 3941 T CA -0.772 61.214 62.100 -0.190 0.000 1.005 3941 T CB 1.938 70.709 68.868 -0.161 0.000 1.136 3941 T HN 0.339 nan 8.240 nan 0.000 0.498 3942 Y N -1.203 119.132 120.300 0.057 0.000 2.638 3942 Y HA 0.779 5.343 4.550 0.024 0.000 0.339 3942 Y C -0.963 174.958 175.900 0.036 0.000 1.084 3942 Y CA -2.220 55.930 58.100 0.083 0.000 1.068 3942 Y CB 0.230 38.800 38.460 0.183 0.000 1.294 3942 Y HN 0.627 nan 8.280 nan 0.000 0.480 3943 D N 0.855 121.425 120.400 0.285 0.000 2.336 3943 D HA 0.126 4.781 4.640 0.026 0.000 0.249 3943 D C 0.291 176.821 176.300 0.384 0.000 1.213 3943 D CA 0.060 54.162 54.000 0.171 0.000 0.870 3943 D CB 0.074 40.939 40.800 0.108 0.000 1.076 3943 D HN 0.701 nan 8.370 nan 0.000 0.483 3944 Y N 3.406 123.899 120.300 0.320 0.000 2.333 3944 Y HA -0.201 4.365 4.550 0.027 0.000 0.290 3944 Y C 1.454 177.269 175.900 -0.141 0.000 1.144 3944 Y CA 0.408 58.435 58.100 -0.120 0.000 1.228 3944 Y CB -0.005 38.046 38.460 -0.681 0.000 0.985 3944 Y HN 0.470 nan 8.280 nan 0.000 0.542 3945 K N 0.471 120.943 120.400 0.120 0.000 3.490 3945 K HA -0.257 4.078 4.320 0.026 0.000 0.273 3945 K C -0.765 175.941 176.600 0.177 0.000 0.916 3945 K CA 0.367 56.721 56.287 0.112 0.000 0.718 3945 K CB -2.759 29.810 32.500 0.115 0.000 1.477 3945 K HN 0.296 nan 8.250 nan 0.000 0.452 3946 F N 1.057 121.039 119.950 0.053 0.000 2.572 3946 F HA 0.107 4.649 4.527 0.025 0.000 0.370 3946 F C -0.858 174.949 175.800 0.011 0.000 1.103 3946 F CA -2.259 55.751 58.000 0.017 0.000 1.286 3946 F CB 0.324 39.324 39.000 -0.001 0.000 1.105 3946 F HN 0.112 nan 8.300 nan 0.000 0.583 3947 P HA -0.042 nan 4.420 nan 0.000 0.261 3947 P C -0.206 177.139 177.300 0.074 0.000 1.183 3947 P CA 0.257 63.409 63.100 0.087 0.000 0.761 3947 P CB 0.267 31.983 31.700 0.027 0.000 0.785 3948 I N 3.787 124.394 120.570 0.063 0.000 2.705 3948 I HA -0.059 4.127 4.170 0.026 0.000 0.291 3948 I C 1.445 177.566 176.117 0.008 0.000 1.146 3948 I CA 0.248 61.577 61.300 0.048 0.000 1.383 3948 I CB -0.205 37.822 38.000 0.045 0.000 1.454 3948 I HN 0.328 nan 8.210 nan 0.000 0.581 3949 E N 5.416 125.610 120.200 -0.010 0.000 2.435 3949 E HA 0.163 4.528 4.350 0.026 0.000 0.254 3949 E C -0.552 176.008 176.600 -0.067 0.000 1.289 3949 E CA 0.168 56.541 56.400 -0.046 0.000 0.983 3949 E CB 0.672 30.334 29.700 -0.063 0.000 1.010 3949 E HN 0.392 nan 8.360 nan 0.000 0.509 3950 D N -1.227 119.125 120.400 -0.080 0.000 2.591 3950 D HA 0.494 5.150 4.640 0.026 0.000 0.222 3950 D C -0.432 175.811 176.300 -0.094 0.000 1.360 3950 D CA -0.045 53.901 54.000 -0.091 0.000 0.967 3950 D CB 1.425 42.191 40.800 -0.056 0.000 1.456 3950 D HN 0.395 nan 8.370 nan 0.000 0.588 3951 A N 1.550 124.292 122.820 -0.129 0.000 3.218 3951 A HA 0.566 4.902 4.320 0.026 0.000 0.123 3951 A C 0.179 177.688 177.584 -0.125 0.000 1.380 3951 A CA 0.756 52.731 52.037 -0.103 0.000 1.781 3951 A CB -0.306 18.649 19.000 -0.075 0.000 1.684 3951 A HN 1.016 nan 8.150 nan 0.000 0.736 3952 S N -0.822 114.803 115.700 -0.124 0.000 3.716 3952 S HA -0.119 4.367 4.470 0.026 0.000 0.741 3952 S C 0.645 175.174 174.600 -0.119 0.000 1.683 3952 S CA 1.629 59.768 58.200 -0.101 0.000 1.667 3952 S CB -0.798 62.365 63.200 -0.060 0.000 0.373 3952 S HN 2.211 nan 8.310 nan 0.000 0.933 3953 N N -2.820 115.829 118.700 -0.085 0.000 2.946 3953 N HA -0.235 4.520 4.740 0.026 0.000 0.228 3953 N C 0.107 175.563 175.510 -0.091 0.000 0.873 3953 N CA 2.418 55.421 53.050 -0.079 0.000 1.029 3953 N CB -2.157 36.282 38.487 -0.080 0.000 1.047 3953 N HN 1.353 nan 8.380 nan 0.000 0.612 3954 K N 1.767 122.075 120.400 -0.154 0.000 2.297 3954 K HA 0.594 4.930 4.320 0.026 0.000 0.286 3954 K C 0.471 177.061 176.600 -0.016 0.000 1.053 3954 K CA -0.098 56.067 56.287 -0.204 0.000 0.940 3954 K CB 0.211 32.300 32.500 -0.685 0.000 1.019 3954 K HN 0.268 nan 8.250 nan 0.000 0.475 3955 L N 4.461 125.744 121.223 0.099 0.000 2.275 3955 L HA 0.364 4.719 4.340 0.026 0.000 0.288 3955 L C -2.273 174.762 176.870 0.275 0.000 1.046 3955 L CA -2.297 52.641 54.840 0.163 0.000 0.805 3955 L CB 1.815 43.960 42.059 0.142 0.000 1.193 3955 L HN 0.506 nan 8.230 nan 0.000 0.426 3956 P HA 0.030 nan 4.420 nan 0.000 0.272 3956 P C -0.796 176.554 177.300 0.082 0.000 1.223 3956 P CA -0.488 62.733 63.100 0.202 0.000 0.784 3956 P CB 0.794 32.574 31.700 0.133 0.000 0.923 3957 C N 3.069 122.366 119.300 -0.004 0.000 2.329 3957 C HA 0.373 4.849 4.460 0.026 0.000 0.329 3957 C C 0.780 175.765 174.990 -0.009 0.000 1.275 3957 C CA -0.378 58.634 59.018 -0.010 0.000 1.726 3957 C CB -0.990 26.740 27.740 -0.016 0.000 2.291 3957 C HN 0.566 nan 8.230 nan 0.000 0.514 3958 N N 3.052 121.765 118.700 0.023 0.000 2.273 3958 N HA 0.076 4.831 4.740 0.026 0.000 0.231 3958 N C 1.369 176.890 175.510 0.018 0.000 1.134 3958 N CA 0.018 53.084 53.050 0.025 0.000 0.856 3958 N CB 0.139 38.662 38.487 0.059 0.000 1.068 3958 N HN 0.890 nan 8.380 nan 0.000 0.510 3959 C N -0.787 118.517 119.300 0.007 0.000 2.432 3959 C HA 0.228 4.703 4.460 0.026 0.000 0.282 3959 C C 1.982 176.961 174.990 -0.019 0.000 1.388 3959 C CA 0.388 59.398 59.018 -0.015 0.000 1.777 3959 C CB -1.326 26.387 27.740 -0.046 0.000 1.882 3959 C HN 0.527 nan 8.230 nan 0.000 0.520 3960 G N 0.481 109.272 108.800 -0.015 0.000 2.155 3960 G HA2 0.060 4.036 3.960 0.026 0.000 0.257 3960 G HA3 0.060 4.036 3.960 0.026 0.000 0.257 3960 G C 0.245 175.135 174.900 -0.018 0.000 0.983 3960 G CA 0.503 45.595 45.100 -0.014 0.000 0.676 3960 G HN 1.610 nan 8.290 nan 0.000 0.528 3961 A N -0.722 122.084 122.820 -0.024 0.000 2.371 3961 A HA 0.777 5.112 4.320 0.026 0.000 0.257 3961 A C 1.518 179.090 177.584 -0.019 0.000 1.089 3961 A CA 1.364 53.387 52.037 -0.023 0.000 0.794 3961 A CB 0.438 19.420 19.000 -0.031 0.000 1.029 3961 A HN 1.593 nan 8.150 nan 0.000 0.488 3962 K N 0.900 121.291 120.400 -0.014 0.000 2.152 3962 K HA -0.009 4.327 4.320 0.026 0.000 0.206 3962 K C 1.626 178.218 176.600 -0.013 0.000 1.048 3962 K CA 2.433 58.712 56.287 -0.012 0.000 0.933 3962 K CB -1.092 31.403 32.500 -0.008 0.000 0.721 3962 K HN 1.286 nan 8.250 nan 0.000 0.447 3963 K N 0.020 120.414 120.400 -0.011 0.000 2.500 3963 K HA 0.370 4.706 4.320 0.026 0.000 0.206 3963 K C 0.616 177.211 176.600 -0.008 0.000 1.034 3963 K CA 0.176 56.459 56.287 -0.007 0.000 1.179 3963 K CB -1.611 30.888 32.500 -0.002 0.000 0.884 3963 K HN 0.624 nan 8.250 nan 0.000 0.493 3964 C N 1.536 120.825 119.300 -0.018 0.000 2.608 3964 C HA 0.058 4.534 4.460 0.026 0.000 0.407 3964 C C 1.562 176.539 174.990 -0.022 0.000 1.322 3964 C CA 0.174 59.180 59.018 -0.021 0.000 1.778 3964 C CB -0.295 27.420 27.740 -0.040 0.000 2.654 3964 C HN 0.737 nan 8.230 nan 0.000 0.622 3965 R N 3.393 123.890 120.500 -0.006 0.000 2.359 3965 R HA 0.206 4.562 4.340 0.026 0.000 0.231 3965 R C 1.702 177.950 176.300 -0.086 0.000 0.913 3965 R CA 0.699 56.799 56.100 -0.000 0.000 1.075 3965 R CB -0.371 29.965 30.300 0.060 0.000 1.087 3965 R HN 0.926 nan 8.270 nan 0.000 0.515 3966 K N 0.554 120.840 120.400 -0.190 0.000 3.443 3966 K HA -0.253 4.083 4.320 0.026 0.000 0.323 3966 K C 0.140 176.318 176.600 -0.703 0.000 0.757 3966 K CA 2.021 58.018 56.287 -0.483 0.000 1.417 3966 K CB -2.293 29.809 32.500 -0.664 0.000 1.338 3966 K HN 0.271 nan 8.250 nan 0.000 0.459 3967 F N -1.024 118.932 119.950 0.011 0.000 2.563 3967 F HA 0.628 5.170 4.527 0.025 0.000 0.316 3967 F C 1.656 177.432 175.800 -0.040 0.000 1.076 3967 F CA -0.829 57.171 58.000 0.000 0.000 0.921 3967 F CB 1.847 40.856 39.000 0.015 0.000 1.209 3967 F HN -0.050 nan 8.300 nan 0.000 0.462 3968 L N 1.417 122.708 121.223 0.114 0.000 2.456 3968 L HA -0.086 4.270 4.340 0.026 0.000 0.224 3968 L C 0.206 177.114 176.870 0.064 0.000 1.148 3968 L CA 0.691 55.461 54.840 -0.118 0.000 0.825 3968 L CB -0.732 41.265 42.059 -0.104 0.000 0.937 3968 L HN 0.718 nan 8.230 nan 0.000 0.450 3969 N N 0.000 118.818 118.700 0.197 0.000 1.763 3969 N HA 0.000 4.756 4.740 0.026 0.000 0.220 3969 N CA 0.000 53.163 53.050 0.188 0.000 0.885 3969 N CB 0.000 38.605 38.487 0.197 0.000 1.341 3969 N HN 0.000 nan 8.380 nan 0.000 0.667