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 2w5y_1_A DATA FIRST_RESID 3793 DATA SEQUENCE PNDEEEEEVQ LKSARRATSM DLPMPMRFRH LKKTSKEAVG VYRSPIHGRG DATA SEQUENCE LFCKRNIDAG EMVIEYAGNV IRSIQTDKRE KYYDSKGIGC YMFRIDDSEV DATA SEQUENCE VDATMHGNAA RFINHSCEPN CYSRVINIDG QKHIVIFAMR KIYRGEELTY DATA SEQUENCE DYKFXXXXXX XKLPCNCGAK KCRKFLN 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 3793 P HA 0.000 nan 4.420 nan 0.000 0.216 3793 P C 0.000 177.301 177.300 0.001 0.000 1.155 3793 P CA 0.000 63.100 63.100 0.001 0.000 0.800 3793 P CB 0.000 31.700 31.700 0.001 0.000 0.726 3794 N N 0.643 119.344 118.700 0.001 0.000 2.521 3794 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 3794 N C 0.474 175.985 175.510 0.001 0.000 1.146 3794 N CA 0.801 53.851 53.050 0.001 0.000 0.893 3794 N CB 0.130 38.618 38.487 0.001 0.000 0.975 3794 N HN 0.352 nan 8.380 nan 0.000 0.451 3795 D N 1.187 121.588 120.400 0.001 0.000 2.097 3795 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 3795 D C 2.062 178.363 176.300 0.001 0.000 0.984 3795 D CA 1.476 55.477 54.000 0.001 0.000 0.826 3795 D CB -0.214 40.587 40.800 0.001 0.000 0.973 3795 D HN 0.530 nan 8.370 nan 0.000 0.460 3796 E N 0.607 120.808 120.200 0.001 0.000 2.274 3796 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 3796 E C 1.878 178.479 176.600 0.001 0.000 0.996 3796 E CA 1.494 57.895 56.400 0.001 0.000 0.840 3796 E CB -1.171 28.529 29.700 0.001 0.000 0.772 3796 E HN 0.526 nan 8.360 nan 0.000 0.491 3797 E N 0.857 121.058 120.200 0.001 0.000 2.481 3797 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 3797 E C 1.738 178.339 176.600 0.002 0.000 1.047 3797 E CA 0.694 57.095 56.400 0.001 0.000 0.867 3797 E CB -0.547 29.154 29.700 0.001 0.000 0.858 3797 E HN 0.789 nan 8.360 nan 0.000 0.513 3798 E N -0.057 120.144 120.200 0.002 0.000 2.118 3798 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 3798 E C 1.389 177.990 176.600 0.002 0.000 0.992 3798 E CA 1.516 57.917 56.400 0.002 0.000 0.804 3798 E CB 0.026 29.727 29.700 0.002 0.000 0.741 3798 E HN 0.562 nan 8.360 nan 0.000 0.458 3799 E N 0.400 120.601 120.200 0.002 0.000 2.498 3799 E HA 0.014 4.363 4.350 -0.001 0.000 0.203 3799 E C -0.265 176.337 176.600 0.002 0.000 1.013 3799 E CA -0.091 56.310 56.400 0.002 0.000 0.927 3799 E CB 0.387 30.088 29.700 0.002 0.000 1.012 3799 E HN 0.301 nan 8.360 nan 0.000 0.482 3800 E N -0.058 120.144 120.200 0.002 0.000 2.390 3800 E HA 0.168 4.517 4.350 -0.001 0.000 0.261 3800 E C -0.319 176.282 176.600 0.002 0.000 1.076 3800 E CA -0.607 55.794 56.400 0.002 0.000 0.905 3800 E CB 0.954 30.655 29.700 0.002 0.000 0.984 3800 E HN -0.243 nan 8.360 nan 0.000 0.427 3801 V N 3.310 123.225 119.914 0.002 0.000 2.585 3801 V HA -0.029 4.090 4.120 -0.001 0.000 0.296 3801 V C 0.299 176.395 176.094 0.003 0.000 1.035 3801 V CA -0.221 62.081 62.300 0.003 0.000 1.084 3801 V CB 0.746 32.571 31.823 0.003 0.000 0.953 3801 V HN 0.669 nan 8.190 nan 0.000 0.483 3802 Q N 4.776 124.578 119.800 0.003 0.000 2.286 3802 Q HA 0.504 4.843 4.340 -0.001 0.000 0.257 3802 Q C -0.535 175.468 176.000 0.004 0.000 0.941 3802 Q CA -0.024 55.781 55.803 0.004 0.000 0.912 3802 Q CB 1.492 30.233 28.738 0.004 0.000 1.192 3802 Q HN 0.581 nan 8.270 nan 0.000 0.410 3803 L N 2.397 123.622 121.223 0.003 0.000 2.330 3803 L HA 0.590 4.929 4.340 -0.001 0.000 0.271 3803 L C -0.058 176.814 176.870 0.004 0.000 1.013 3803 L CA -0.812 54.030 54.840 0.003 0.000 0.816 3803 L CB 1.431 43.491 42.059 0.002 0.000 1.287 3803 L HN 0.604 nan 8.230 nan 0.000 0.435 3804 K N -0.508 119.895 120.400 0.004 0.000 2.556 3804 K HA 0.457 4.776 4.320 -0.001 0.000 0.289 3804 K C -1.055 175.547 176.600 0.004 0.000 1.040 3804 K CA -0.810 55.479 56.287 0.005 0.000 0.894 3804 K CB 0.794 33.298 32.500 0.007 0.000 1.547 3804 K HN 0.200 nan 8.250 nan 0.000 0.417 3805 S N 0.483 116.186 115.700 0.005 0.000 2.525 3805 S HA 0.362 4.831 4.470 -0.001 0.000 0.285 3805 S C -0.073 174.529 174.600 0.003 0.000 1.283 3805 S CA -0.275 57.927 58.200 0.003 0.000 1.072 3805 S CB 0.044 63.247 63.200 0.005 0.000 0.867 3805 S HN 0.621 nan 8.310 nan 0.000 0.492 3806 A N 3.947 126.767 122.820 -0.000 0.000 2.440 3806 A HA 0.353 4.672 4.320 -0.001 0.000 0.251 3806 A C 0.467 178.052 177.584 0.002 0.000 1.089 3806 A CA -0.314 51.723 52.037 0.000 0.000 0.779 3806 A CB 0.168 19.166 19.000 -0.004 0.000 1.022 3806 A HN 0.834 nan 8.150 nan 0.000 0.492 3807 R N 1.731 122.235 120.500 0.007 0.000 2.357 3807 R HA 0.291 4.630 4.340 -0.001 0.000 0.296 3807 R C -0.083 176.223 176.300 0.010 0.000 1.052 3807 R CA -0.335 55.770 56.100 0.009 0.000 0.988 3807 R CB 0.468 30.777 30.300 0.015 0.000 1.025 3807 R HN 0.825 nan 8.270 nan 0.000 0.469 3808 R N 2.711 123.215 120.500 0.007 0.000 2.537 3808 R HA 0.062 4.402 4.340 -0.001 0.000 0.280 3808 R C 0.977 177.292 176.300 0.025 0.000 1.058 3808 R CA 0.377 56.481 56.100 0.007 0.000 1.057 3808 R CB 0.871 31.168 30.300 -0.004 0.000 0.973 3808 R HN 0.840 nan 8.270 nan 0.000 0.438 3809 A N 2.192 125.036 122.820 0.040 0.000 1.972 3809 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 3809 A C 2.066 179.680 177.584 0.050 0.000 1.169 3809 A CA 2.049 54.120 52.037 0.057 0.000 0.635 3809 A CB -0.765 18.290 19.000 0.092 0.000 0.810 3809 A HN 0.914 nan 8.150 nan 0.000 0.446 3810 T N -2.383 112.191 114.554 0.033 0.000 2.929 3810 T HA -0.121 4.228 4.350 -0.001 0.000 0.271 3810 T C 1.796 176.522 174.700 0.042 0.000 1.085 3810 T CA 1.853 63.964 62.100 0.018 0.000 1.125 3810 T CB -0.400 68.451 68.868 -0.028 0.000 0.874 3810 T HN 0.579 nan 8.240 nan 0.000 0.494 3811 S N -0.400 115.325 115.700 0.040 0.000 2.511 3811 S HA 0.358 4.827 4.470 -0.001 0.000 0.214 3811 S C 0.694 175.330 174.600 0.060 0.000 0.997 3811 S CA -0.742 57.489 58.200 0.050 0.000 0.908 3811 S CB -0.508 62.708 63.200 0.027 0.000 0.803 3811 S HN 0.464 nan 8.310 nan 0.000 0.504 3812 M N 2.009 121.643 119.600 0.057 0.000 2.247 3812 M HA 0.245 4.724 4.480 -0.001 0.000 0.326 3812 M C -0.259 176.079 176.300 0.062 0.000 1.134 3812 M CA -0.337 54.995 55.300 0.053 0.000 1.136 3812 M CB 0.636 33.263 32.600 0.045 0.000 1.454 3812 M HN 0.037 nan 8.290 nan 0.000 0.467 3813 D N 2.791 123.222 120.400 0.051 0.000 2.600 3813 D HA 0.323 4.963 4.640 -0.001 0.000 0.226 3813 D C -1.257 175.071 176.300 0.045 0.000 1.119 3813 D CA 0.289 54.318 54.000 0.048 0.000 1.051 3813 D CB -0.483 40.339 40.800 0.036 0.000 1.106 3813 D HN 0.323 nan 8.370 nan 0.000 0.491 3814 L N 1.868 123.125 121.223 0.055 0.000 2.301 3814 L HA 0.581 4.920 4.340 -0.001 0.000 0.264 3814 L C -1.974 174.930 176.870 0.057 0.000 1.016 3814 L CA -2.493 52.378 54.840 0.051 0.000 0.821 3814 L CB 1.598 43.688 42.059 0.052 0.000 1.346 3814 L HN 0.027 nan 8.230 nan 0.000 0.429 3815 P HA 0.083 nan 4.420 nan 0.000 0.266 3815 P C 0.636 177.977 177.300 0.069 0.000 1.195 3815 P CA -0.253 62.876 63.100 0.049 0.000 0.768 3815 P CB 0.430 32.151 31.700 0.035 0.000 0.838 3816 M N 4.005 123.653 119.600 0.079 0.000 2.108 3816 M HA -0.140 4.339 4.480 -0.001 0.000 0.257 3816 M C -0.785 175.584 176.300 0.115 0.000 1.071 3816 M CA 2.527 57.896 55.300 0.114 0.000 1.093 3816 M CB -2.692 29.969 32.600 0.103 0.000 1.345 3816 M HN 0.312 nan 8.290 nan 0.000 0.403 3817 P HA -0.073 nan 4.420 nan 0.000 0.218 3817 P C 1.748 179.100 177.300 0.086 0.000 1.149 3817 P CA 1.197 64.348 63.100 0.085 0.000 0.817 3817 P CB -0.257 31.468 31.700 0.043 0.000 0.785 3818 M N -1.379 118.255 119.600 0.057 0.000 2.200 3818 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 3818 M C 2.190 178.511 176.300 0.034 0.000 1.066 3818 M CA 1.724 57.041 55.300 0.029 0.000 1.127 3818 M CB -0.629 31.988 32.600 0.030 0.000 1.379 3818 M HN -0.111 nan 8.290 nan 0.000 0.420 3819 R N -0.153 120.394 120.500 0.078 0.000 2.075 3819 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 3819 R C 2.094 178.434 176.300 0.066 0.000 1.126 3819 R CA 1.451 57.600 56.100 0.082 0.000 0.963 3819 R CB -0.550 29.824 30.300 0.125 0.000 0.858 3819 R HN 0.246 nan 8.270 nan 0.000 0.435 3820 F N 2.046 121.964 119.950 -0.053 0.000 2.293 3820 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 3820 F C 2.471 178.192 175.800 -0.131 0.000 1.086 3820 F CA 1.096 59.034 58.000 -0.102 0.000 1.375 3820 F CB -0.064 38.870 39.000 -0.109 0.000 1.045 3820 F HN -0.168 nan 8.300 nan 0.000 0.516 3821 R N -0.541 119.886 120.500 -0.121 0.000 2.105 3821 R HA -0.188 4.151 4.340 -0.001 0.000 0.239 3821 R C 0.903 176.949 176.300 -0.423 0.000 1.135 3821 R CA 2.147 58.075 56.100 -0.285 0.000 0.967 3821 R CB -0.527 29.580 30.300 -0.323 0.000 0.861 3821 R HN 0.447 nan 8.270 nan 0.000 0.442 3822 H N -0.706 118.260 119.070 -0.173 0.000 2.505 3822 H HA 0.060 4.616 4.556 0.000 0.000 0.286 3822 H C 0.992 176.190 175.328 -0.217 0.000 1.072 3822 H CA -0.505 55.442 56.048 -0.169 0.000 1.141 3822 H CB 0.831 30.533 29.762 -0.099 0.000 1.550 3822 H HN 0.098 nan 8.280 nan 0.000 0.547 3823 L N 1.228 122.294 121.223 -0.261 0.000 2.046 3823 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 3823 L C 2.167 178.891 176.870 -0.244 0.000 1.077 3823 L CA 1.850 56.514 54.840 -0.293 0.000 0.747 3823 L CB -0.315 41.454 42.059 -0.484 0.000 0.896 3823 L HN 0.123 nan 8.230 nan 0.000 0.432 3824 K N -0.394 119.838 120.400 -0.281 0.000 2.009 3824 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 3824 K C 2.331 178.864 176.600 -0.112 0.000 1.049 3824 K CA 2.002 58.177 56.287 -0.187 0.000 0.929 3824 K CB -0.209 32.186 32.500 -0.175 0.000 0.714 3824 K HN 0.353 nan 8.250 nan 0.000 0.440 3825 K N -0.257 120.093 120.400 -0.084 0.000 2.057 3825 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 3825 K C 1.783 178.343 176.600 -0.066 0.000 1.050 3825 K CA 1.875 58.124 56.287 -0.064 0.000 0.935 3825 K CB -0.086 32.381 32.500 -0.056 0.000 0.715 3825 K HN 0.108 nan 8.250 nan 0.000 0.439 3826 T N 0.318 114.831 114.554 -0.069 0.000 2.746 3826 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 3826 T C 1.965 176.628 174.700 -0.061 0.000 1.039 3826 T CA 1.516 63.578 62.100 -0.063 0.000 1.142 3826 T CB -0.304 68.530 68.868 -0.057 0.000 0.866 3826 T HN 0.270 nan 8.240 nan 0.000 0.444 3827 S N 0.578 116.231 115.700 -0.077 0.000 2.383 3827 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 3827 S C 2.095 176.669 174.600 -0.043 0.000 1.030 3827 S CA 1.012 59.171 58.200 -0.067 0.000 1.002 3827 S CB -0.206 62.942 63.200 -0.085 0.000 0.829 3827 S HN 0.250 nan 8.310 nan 0.000 0.467 3828 K N 1.061 121.434 120.400 -0.045 0.000 2.147 3828 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 3828 K C 1.858 178.447 176.600 -0.019 0.000 1.049 3828 K CA 1.323 57.590 56.287 -0.033 0.000 0.936 3828 K CB -0.330 32.148 32.500 -0.038 0.000 0.722 3828 K HN 0.656 nan 8.250 nan 0.000 0.446 3829 E N -0.093 120.093 120.200 -0.023 0.000 2.230 3829 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 3829 E C 1.805 178.405 176.600 0.001 0.000 0.987 3829 E CA 0.644 57.036 56.400 -0.013 0.000 0.841 3829 E CB 0.086 29.771 29.700 -0.024 0.000 0.783 3829 E HN 0.212 nan 8.360 nan 0.000 0.481 3830 A N 1.496 124.313 122.820 -0.005 0.000 1.984 3830 A HA 0.110 4.429 4.320 -0.001 0.000 0.214 3830 A C 1.165 178.768 177.584 0.032 0.000 1.173 3830 A CA 0.532 52.570 52.037 0.002 0.000 0.673 3830 A CB 0.173 19.160 19.000 -0.021 0.000 0.830 3830 A HN 0.136 nan 8.150 nan 0.000 0.453 3831 V N -4.620 115.318 119.914 0.041 0.000 3.007 3831 V HA 0.904 5.023 4.120 -0.001 0.000 0.311 3831 V C -0.257 175.896 176.094 0.098 0.000 1.120 3831 V CA -0.161 62.189 62.300 0.083 0.000 0.980 3831 V CB 1.272 33.125 31.823 0.050 0.000 1.033 3831 V HN 0.767 nan 8.190 nan 0.000 0.429 3832 G N 0.584 109.494 108.800 0.183 0.000 2.690 3832 G HA2 0.636 4.595 3.960 -0.001 0.000 0.291 3832 G HA3 0.636 4.595 3.960 -0.001 0.000 0.291 3832 G C -1.646 173.262 174.900 0.014 0.000 1.403 3832 G CA -0.727 44.410 45.100 0.063 0.000 0.864 3832 G HN 1.109 nan 8.290 nan 0.000 0.480 3833 V N 0.889 120.596 119.914 -0.346 0.000 2.407 3833 V HA 0.615 4.734 4.120 -0.001 0.000 0.278 3833 V C -0.860 174.857 176.094 -0.628 0.000 1.037 3833 V CA -0.272 61.836 62.300 -0.319 0.000 0.900 3833 V CB 0.082 31.623 31.823 -0.470 0.000 0.983 3833 V HN 0.629 nan 8.190 nan 0.000 0.459 3834 Y N 2.381 122.706 120.300 0.041 0.000 2.644 3834 Y HA 0.583 5.132 4.550 -0.002 0.000 0.338 3834 Y C 0.425 176.322 175.900 -0.004 0.000 1.119 3834 Y CA -1.493 56.551 58.100 -0.092 0.000 1.060 3834 Y CB 1.380 39.630 38.460 -0.350 0.000 1.294 3834 Y HN 0.650 nan 8.280 nan 0.000 0.472 3835 R N 0.616 121.176 120.500 0.100 0.000 2.590 3835 R HA 0.488 4.827 4.340 -0.001 0.000 0.274 3835 R C -0.444 175.962 176.300 0.175 0.000 1.061 3835 R CA -0.245 55.910 56.100 0.092 0.000 1.081 3835 R CB 0.984 31.300 30.300 0.026 0.000 0.984 3835 R HN 0.564 nan 8.270 nan 0.000 0.448 3836 S N 2.336 118.177 115.700 0.236 0.000 2.513 3836 S HA 0.392 4.861 4.470 -0.001 0.000 0.299 3836 S C -1.711 173.005 174.600 0.193 0.000 1.087 3836 S CA -1.807 56.600 58.200 0.346 0.000 1.012 3836 S CB 1.847 65.253 63.200 0.343 0.000 1.044 3836 S HN 0.710 nan 8.310 nan 0.000 0.485 3837 P HA 0.048 nan 4.420 nan 0.000 0.226 3837 P C 1.290 178.653 177.300 0.105 0.000 1.153 3837 P CA 0.665 63.833 63.100 0.113 0.000 0.777 3837 P CB 0.084 31.847 31.700 0.105 0.000 0.794 3838 I N -1.475 119.170 120.570 0.126 0.000 2.206 3838 I HA -0.022 4.147 4.170 -0.001 0.000 0.239 3838 I C 1.514 177.749 176.117 0.196 0.000 1.078 3838 I CA 0.956 62.331 61.300 0.123 0.000 1.367 3838 I CB -0.191 37.865 38.000 0.094 0.000 1.078 3838 I HN 0.059 nan 8.210 nan 0.000 0.413 3839 H N -0.276 118.854 119.070 0.100 0.000 3.129 3839 H HA 0.229 4.784 4.556 -0.002 0.000 0.342 3839 H C 0.274 175.687 175.328 0.141 0.000 1.092 3839 H CA 0.179 56.294 56.048 0.111 0.000 1.310 3839 H CB 1.087 30.917 29.762 0.113 0.000 1.932 3839 H HN 0.334 nan 8.280 nan 0.000 0.507 3840 G N 4.810 113.326 108.800 -0.472 0.000 2.702 3840 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.342 3840 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.342 3840 G C 0.023 174.946 174.900 0.037 0.000 1.258 3840 G CA 0.648 45.600 45.100 -0.246 0.000 0.990 3840 G HN 0.705 nan 8.290 nan 0.000 0.548 3841 R N 0.609 121.200 120.500 0.151 0.000 2.540 3841 R HA 0.586 4.925 4.340 -0.001 0.000 0.287 3841 R C 0.410 176.880 176.300 0.283 0.000 0.980 3841 R CA 0.130 56.330 56.100 0.165 0.000 0.966 3841 R CB 1.550 31.854 30.300 0.005 0.000 1.106 3841 R HN 0.849 nan 8.270 nan 0.000 0.480 3842 G N 1.080 110.066 108.800 0.310 0.000 2.658 3842 G HA2 0.491 4.450 3.960 -0.001 0.000 0.292 3842 G HA3 0.491 4.450 3.960 -0.001 0.000 0.292 3842 G C -1.849 173.206 174.900 0.259 0.000 1.320 3842 G CA -0.656 44.602 45.100 0.263 0.000 0.933 3842 G HN 0.324 nan 8.290 nan 0.000 0.476 3843 L N 0.142 121.405 121.223 0.067 0.000 2.275 3843 L HA 0.756 5.095 4.340 -0.001 0.000 0.288 3843 L C -1.258 175.557 176.870 -0.091 0.000 1.046 3843 L CA -0.575 54.314 54.840 0.082 0.000 0.805 3843 L CB 0.456 42.533 42.059 0.029 0.000 1.193 3843 L HN 0.348 nan 8.230 nan 0.000 0.426 3844 F N 3.279 123.318 119.950 0.148 0.000 2.546 3844 F HA 0.403 4.928 4.527 -0.002 0.000 0.320 3844 F C 0.014 175.870 175.800 0.093 0.000 1.076 3844 F CA -0.534 57.539 58.000 0.121 0.000 0.928 3844 F CB 1.498 40.576 39.000 0.129 0.000 1.189 3844 F HN 0.415 nan 8.300 nan 0.000 0.465 3845 C N 3.417 122.843 119.300 0.210 0.000 2.576 3845 C HA 0.222 4.681 4.460 -0.001 0.000 0.401 3845 C C 1.168 176.235 174.990 0.128 0.000 1.314 3845 C CA -0.365 58.728 59.018 0.125 0.000 1.855 3845 C CB -0.570 27.213 27.740 0.071 0.000 2.537 3845 C HN 0.934 nan 8.230 nan 0.000 0.578 3846 K N 3.073 123.535 120.400 0.103 0.000 2.352 3846 K HA 0.168 4.487 4.320 -0.001 0.000 0.194 3846 K C 0.695 177.321 176.600 0.044 0.000 1.038 3846 K CA 0.230 56.563 56.287 0.076 0.000 1.023 3846 K CB 0.277 32.835 32.500 0.097 0.000 0.840 3846 K HN 0.586 nan 8.250 nan 0.000 0.519 3847 R N 1.617 122.137 120.500 0.034 0.000 2.536 3847 R HA 0.129 4.468 4.340 -0.001 0.000 0.269 3847 R C -1.647 174.651 176.300 -0.003 0.000 1.113 3847 R CA -0.527 55.584 56.100 0.018 0.000 0.948 3847 R CB 0.971 31.276 30.300 0.009 0.000 1.237 3847 R HN -0.028 nan 8.270 nan 0.000 0.441 3848 N N 3.419 122.112 118.700 -0.011 0.000 2.225 3848 N HA -0.030 4.709 4.740 -0.001 0.000 0.257 3848 N C -0.112 175.337 175.510 -0.101 0.000 1.252 3848 N CA 0.776 53.774 53.050 -0.085 0.000 0.833 3848 N CB 0.333 38.762 38.487 -0.096 0.000 1.068 3848 N HN 0.426 nan 8.380 nan 0.000 0.468 3849 I N 1.578 122.060 120.570 -0.147 0.000 2.404 3849 I HA 0.153 4.322 4.170 -0.001 0.000 0.293 3849 I C 0.050 176.093 176.117 -0.122 0.000 0.992 3849 I CA -0.928 60.310 61.300 -0.103 0.000 1.149 3849 I CB 1.356 39.312 38.000 -0.074 0.000 1.315 3849 I HN 0.238 nan 8.210 nan 0.000 0.446 3850 D N 4.639 124.998 120.400 -0.068 0.000 2.362 3850 D HA 0.264 4.903 4.640 -0.001 0.000 0.242 3850 D C 0.222 176.517 176.300 -0.008 0.000 1.132 3850 D CA -0.093 53.880 54.000 -0.045 0.000 0.907 3850 D CB 1.156 41.950 40.800 -0.011 0.000 1.195 3850 D HN 0.569 nan 8.370 nan 0.000 0.429 3851 A N 0.480 123.305 122.820 0.007 0.000 2.546 3851 A HA 0.441 4.761 4.320 -0.001 0.000 0.243 3851 A C 1.444 179.087 177.584 0.098 0.000 1.063 3851 A CA 0.595 52.665 52.037 0.055 0.000 0.757 3851 A CB -0.289 18.744 19.000 0.054 0.000 0.991 3851 A HN 0.844 nan 8.150 nan 0.000 0.503 3852 G N 1.119 110.018 108.800 0.164 0.000 2.179 3852 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 3852 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 3852 G C 0.242 175.303 174.900 0.268 0.000 0.977 3852 G CA 0.603 45.839 45.100 0.226 0.000 0.641 3852 G HN 1.139 nan 8.290 nan 0.000 0.533 3853 E N 0.321 120.620 120.200 0.165 0.000 2.383 3853 E HA 0.482 4.832 4.350 -0.001 0.000 0.264 3853 E C 0.988 177.616 176.600 0.047 0.000 1.050 3853 E CA -0.632 55.834 56.400 0.110 0.000 0.896 3853 E CB 0.182 29.899 29.700 0.028 0.000 0.982 3853 E HN 0.330 nan 8.360 nan 0.000 0.424 3854 M N 4.076 123.628 119.600 -0.081 0.000 2.227 3854 M HA -0.005 4.475 4.480 -0.001 0.000 0.349 3854 M C 0.556 176.699 176.300 -0.262 0.000 1.443 3854 M CA -0.261 54.786 55.300 -0.422 0.000 1.110 3854 M CB 1.036 33.429 32.600 -0.346 0.000 1.773 3854 M HN 0.505 nan 8.290 nan 0.000 0.463 3855 V N 4.893 124.639 119.914 -0.281 0.000 2.436 3855 V HA 0.238 4.357 4.120 -0.001 0.000 0.240 3855 V C 0.685 176.698 176.094 -0.135 0.000 1.040 3855 V CA 0.976 63.183 62.300 -0.155 0.000 1.052 3855 V CB 0.351 32.108 31.823 -0.111 0.000 0.707 3855 V HN 0.818 nan 8.190 nan 0.000 0.469 3856 I N -0.785 119.697 120.570 -0.146 0.000 2.842 3856 I HA 0.308 4.477 4.170 -0.001 0.000 0.296 3856 I C -1.197 174.884 176.117 -0.060 0.000 1.538 3856 I CA -0.604 60.640 61.300 -0.093 0.000 0.994 3856 I CB 2.369 40.344 38.000 -0.042 0.000 1.372 3856 I HN 0.203 nan 8.210 nan 0.000 0.478 3857 E N 4.592 124.777 120.200 -0.025 0.000 2.283 3857 E HA 0.099 4.448 4.350 -0.001 0.000 0.278 3857 E C -1.571 175.094 176.600 0.108 0.000 1.027 3857 E CA -0.472 55.971 56.400 0.072 0.000 0.843 3857 E CB 1.013 30.784 29.700 0.118 0.000 1.062 3857 E HN 0.532 nan 8.360 nan 0.000 0.401 3858 Y N 4.088 124.417 120.300 0.049 0.000 2.594 3858 Y HA 0.313 4.862 4.550 -0.002 0.000 0.344 3858 Y C -0.245 175.705 175.900 0.082 0.000 1.185 3858 Y CA -0.506 57.641 58.100 0.079 0.000 1.565 3858 Y CB -0.189 38.326 38.460 0.091 0.000 1.415 3858 Y HN 0.563 nan 8.280 nan 0.000 0.488 3859 A N 4.016 126.793 122.820 -0.073 0.000 2.407 3859 A HA 0.733 5.052 4.320 -0.001 0.000 0.248 3859 A C 0.574 178.163 177.584 0.008 0.000 1.082 3859 A CA 0.649 52.695 52.037 0.015 0.000 0.785 3859 A CB 0.006 18.999 19.000 -0.012 0.000 1.020 3859 A HN 1.103 nan 8.150 nan 0.000 0.489 3860 G N 0.843 109.709 108.800 0.111 0.000 2.324 3860 G HA2 0.305 4.264 3.960 -0.001 0.000 0.293 3860 G HA3 0.305 4.264 3.960 -0.001 0.000 0.293 3860 G C -1.628 173.358 174.900 0.144 0.000 1.297 3860 G CA -0.995 44.188 45.100 0.139 0.000 0.853 3860 G HN 0.714 nan 8.290 nan 0.000 0.535 3861 N N 0.017 118.810 118.700 0.154 0.000 2.455 3861 N HA 0.423 5.163 4.740 -0.001 0.000 0.280 3861 N C 0.188 175.756 175.510 0.097 0.000 1.055 3861 N CA -0.287 52.830 53.050 0.111 0.000 0.961 3861 N CB 2.142 40.703 38.487 0.122 0.000 1.121 3861 N HN 0.368 nan 8.380 nan 0.000 0.476 3862 V N 4.019 123.963 119.914 0.051 0.000 2.521 3862 V HA 0.191 4.311 4.120 -0.001 0.000 0.286 3862 V C 0.811 176.926 176.094 0.034 0.000 1.034 3862 V CA -0.050 62.269 62.300 0.031 0.000 1.045 3862 V CB -0.347 31.465 31.823 -0.019 0.000 0.974 3862 V HN 0.518 nan 8.190 nan 0.000 0.480 3863 I N 2.360 122.956 120.570 0.044 0.000 3.042 3863 I HA 0.677 4.847 4.170 -0.001 0.000 0.310 3863 I C -0.038 176.094 176.117 0.025 0.000 1.117 3863 I CA -1.375 59.946 61.300 0.035 0.000 1.003 3863 I CB 2.002 40.032 38.000 0.051 0.000 1.228 3863 I HN 0.349 nan 8.210 nan 0.000 0.443 3864 R N 1.719 122.227 120.500 0.014 0.000 2.590 3864 R HA 0.098 4.437 4.340 -0.001 0.000 0.274 3864 R C 1.114 177.423 176.300 0.014 0.000 1.061 3864 R CA 0.045 56.150 56.100 0.009 0.000 1.081 3864 R CB 0.835 31.136 30.300 0.001 0.000 0.984 3864 R HN 0.835 nan 8.270 nan 0.000 0.448 3865 S N 2.310 118.018 115.700 0.013 0.000 2.400 3865 S HA -0.125 4.344 4.470 -0.001 0.000 0.232 3865 S C 1.747 176.353 174.600 0.010 0.000 1.025 3865 S CA 1.385 59.594 58.200 0.015 0.000 0.993 3865 S CB -0.178 63.029 63.200 0.012 0.000 0.808 3865 S HN 0.646 nan 8.310 nan 0.000 0.478 3866 I N -1.199 119.374 120.570 0.004 0.000 3.564 3866 I HA 0.103 4.272 4.170 -0.001 0.000 0.294 3866 I C 1.422 177.536 176.117 -0.005 0.000 1.289 3866 I CA 0.619 61.919 61.300 -0.001 0.000 1.325 3866 I CB -0.309 37.689 38.000 -0.004 0.000 1.039 3866 I HN 0.200 nan 8.210 nan 0.000 0.474 3867 Q N 0.453 120.251 119.800 -0.002 0.000 2.360 3867 Q HA 0.047 4.386 4.340 -0.001 0.000 0.202 3867 Q C 1.794 177.788 176.000 -0.010 0.000 0.915 3867 Q CA 0.440 56.236 55.803 -0.012 0.000 0.943 3867 Q CB 0.405 29.136 28.738 -0.012 0.000 1.064 3867 Q HN 0.452 nan 8.270 nan 0.000 0.511 3868 T N 0.790 115.347 114.554 0.006 0.000 2.812 3868 T HA -0.136 4.213 4.350 -0.001 0.000 0.264 3868 T C 1.126 175.832 174.700 0.011 0.000 1.042 3868 T CA 1.457 63.570 62.100 0.022 0.000 1.140 3868 T CB -0.050 68.837 68.868 0.031 0.000 0.870 3868 T HN 0.224 nan 8.240 nan 0.000 0.445 3869 D N 0.491 120.892 120.400 0.001 0.000 2.097 3869 D HA -0.031 4.608 4.640 -0.001 0.000 0.197 3869 D C 2.173 178.467 176.300 -0.010 0.000 0.984 3869 D CA 0.949 54.947 54.000 -0.002 0.000 0.826 3869 D CB -0.071 40.726 40.800 -0.005 0.000 0.973 3869 D HN 0.280 nan 8.370 nan 0.000 0.460 3870 K N 0.216 120.603 120.400 -0.022 0.000 2.103 3870 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 3870 K C 2.108 178.670 176.600 -0.064 0.000 1.048 3870 K CA 0.981 57.248 56.287 -0.033 0.000 0.930 3870 K CB 0.112 32.587 32.500 -0.042 0.000 0.716 3870 K HN 0.039 nan 8.250 nan 0.000 0.444 3871 R N 0.429 120.861 120.500 -0.114 0.000 2.073 3871 R HA -0.089 4.250 4.340 -0.001 0.000 0.229 3871 R C 2.220 178.354 176.300 -0.276 0.000 1.120 3871 R CA 1.459 57.383 56.100 -0.293 0.000 0.967 3871 R CB -0.131 30.014 30.300 -0.259 0.000 0.862 3871 R HN 0.361 nan 8.270 nan 0.000 0.436 3872 E N 0.568 120.754 120.200 -0.023 0.000 2.038 3872 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 3872 E C 1.934 178.571 176.600 0.063 0.000 1.000 3872 E CA 1.208 57.667 56.400 0.098 0.000 0.803 3872 E CB 0.036 29.780 29.700 0.073 0.000 0.750 3872 E HN 0.012 nan 8.360 nan 0.000 0.448 3873 K N 0.542 120.954 120.400 0.021 0.000 2.020 3873 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 3873 K C 1.918 178.532 176.600 0.023 0.000 1.050 3873 K CA 1.428 57.726 56.287 0.019 0.000 0.929 3873 K CB -0.969 31.540 32.500 0.014 0.000 0.714 3873 K HN 0.282 nan 8.250 nan 0.000 0.443 3874 Y N -0.077 120.147 120.300 -0.127 0.000 2.145 3874 Y HA -0.308 4.241 4.550 -0.002 0.000 0.286 3874 Y C 1.894 177.767 175.900 -0.044 0.000 1.145 3874 Y CA 1.609 59.628 58.100 -0.134 0.000 1.148 3874 Y CB -0.334 37.983 38.460 -0.238 0.000 0.981 3874 Y HN 0.058 nan 8.280 nan 0.000 0.507 3875 Y N 0.711 121.079 120.300 0.114 0.000 2.128 3875 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 3875 Y C 2.346 178.200 175.900 -0.076 0.000 1.154 3875 Y CA 1.415 59.523 58.100 0.014 0.000 1.149 3875 Y CB -1.300 37.217 38.460 0.095 0.000 0.976 3875 Y HN 0.191 nan 8.280 nan 0.000 0.505 3876 D N -0.396 120.069 120.400 0.108 0.000 2.126 3876 D HA -0.207 4.432 4.640 -0.001 0.000 0.190 3876 D C 2.334 178.615 176.300 -0.031 0.000 1.001 3876 D CA 2.181 56.198 54.000 0.029 0.000 0.841 3876 D CB -0.416 40.395 40.800 0.018 0.000 0.949 3876 D HN 0.367 nan 8.370 nan 0.000 0.446 3877 S N -0.913 114.734 115.700 -0.088 0.000 2.447 3877 S HA -0.056 4.413 4.470 -0.001 0.000 0.233 3877 S C 1.566 176.074 174.600 -0.153 0.000 1.006 3877 S CA 0.643 58.773 58.200 -0.118 0.000 0.957 3877 S CB 0.039 63.156 63.200 -0.138 0.000 0.773 3877 S HN 0.025 nan 8.310 nan 0.000 0.507 3878 K N 0.766 121.044 120.400 -0.203 0.000 2.374 3878 K HA 0.279 4.598 4.320 -0.001 0.000 0.196 3878 K C 1.160 177.721 176.600 -0.064 0.000 1.023 3878 K CA 0.552 56.734 56.287 -0.176 0.000 1.103 3878 K CB -0.133 32.196 32.500 -0.286 0.000 0.848 3878 K HN 0.556 nan 8.250 nan 0.000 0.528 3879 G N 2.333 111.112 108.800 -0.034 0.000 2.272 3879 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.280 3879 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.280 3879 G C -0.088 174.820 174.900 0.014 0.000 1.067 3879 G CA 0.039 45.136 45.100 -0.004 0.000 0.902 3879 G HN 0.264 nan 8.290 nan 0.000 0.500 3880 I N 0.600 121.189 120.570 0.031 0.000 2.377 3880 I HA 0.545 4.715 4.170 -0.001 0.000 0.293 3880 I C 1.106 177.220 176.117 -0.005 0.000 0.987 3880 I CA -0.636 60.676 61.300 0.020 0.000 1.185 3880 I CB 1.916 39.944 38.000 0.046 0.000 1.341 3880 I HN 0.172 nan 8.210 nan 0.000 0.455 3881 G N 4.754 113.549 108.800 -0.009 0.000 2.355 3881 G HA2 0.266 4.225 3.960 -0.001 0.000 0.276 3881 G HA3 0.266 4.225 3.960 -0.001 0.000 0.276 3881 G C -0.562 174.265 174.900 -0.122 0.000 1.198 3881 G CA -0.217 44.863 45.100 -0.034 0.000 0.876 3881 G HN 0.692 nan 8.290 nan 0.000 0.478 3882 C N 4.002 123.172 119.300 -0.217 0.000 2.347 3882 C HA 0.702 5.161 4.460 -0.001 0.000 0.353 3882 C C -0.839 173.966 174.990 -0.308 0.000 1.273 3882 C CA -0.844 58.064 59.018 -0.184 0.000 1.861 3882 C CB -1.163 26.595 27.740 0.030 0.000 2.420 3882 C HN 0.617 nan 8.230 nan 0.000 0.542 3883 Y N 5.883 126.158 120.300 -0.042 0.000 2.329 3883 Y HA 0.640 5.189 4.550 -0.001 0.000 0.328 3883 Y C 0.270 176.261 175.900 0.152 0.000 0.992 3883 Y CA -0.569 57.556 58.100 0.040 0.000 1.151 3883 Y CB 1.182 39.633 38.460 -0.016 0.000 1.150 3883 Y HN 0.522 nan 8.280 nan 0.000 0.450 3884 M N 3.950 123.712 119.600 0.270 0.000 2.550 3884 M HA 0.463 4.943 4.480 -0.001 0.000 0.292 3884 M C -1.764 174.624 176.300 0.146 0.000 1.221 3884 M CA -0.612 54.843 55.300 0.258 0.000 0.873 3884 M CB 3.344 36.045 32.600 0.169 0.000 1.727 3884 M HN 0.649 nan 8.290 nan 0.000 0.459 3885 F N 1.633 121.543 119.950 -0.067 0.000 2.536 3885 F HA 0.525 5.051 4.527 -0.002 0.000 0.322 3885 F C -0.256 175.452 175.800 -0.154 0.000 1.144 3885 F CA -0.923 56.891 58.000 -0.309 0.000 0.924 3885 F CB 1.422 39.882 39.000 -0.899 0.000 1.181 3885 F HN 0.544 nan 8.300 nan 0.000 0.438 3886 R N 5.809 126.487 120.500 0.296 0.000 2.442 3886 R HA 0.272 4.611 4.340 -0.001 0.000 0.291 3886 R C 0.298 176.685 176.300 0.145 0.000 1.069 3886 R CA 0.069 56.270 56.100 0.169 0.000 1.022 3886 R CB 0.671 31.029 30.300 0.098 0.000 0.976 3886 R HN 0.908 nan 8.270 nan 0.000 0.443 3887 I N 2.401 122.997 120.570 0.044 0.000 2.296 3887 I HA -0.054 4.115 4.170 -0.001 0.000 0.242 3887 I C 0.271 176.389 176.117 0.002 0.000 1.087 3887 I CA 1.012 62.302 61.300 -0.017 0.000 1.393 3887 I CB -0.036 37.943 38.000 -0.035 0.000 1.093 3887 I HN 0.774 nan 8.210 nan 0.000 0.421 3888 D N -2.355 118.052 120.400 0.012 0.000 3.145 3888 D HA 0.047 4.686 4.640 -0.001 0.000 0.345 3888 D C -0.117 176.192 176.300 0.015 0.000 1.391 3888 D CA -0.502 53.505 54.000 0.012 0.000 0.930 3888 D CB -0.071 40.729 40.800 0.000 0.000 1.451 3888 D HN -0.296 nan 8.370 nan 0.000 0.555 3889 D N -0.976 119.430 120.400 0.010 0.000 2.350 3889 D HA 0.053 4.692 4.640 -0.001 0.000 0.216 3889 D C 0.955 177.259 176.300 0.007 0.000 0.968 3889 D CA 1.005 55.011 54.000 0.009 0.000 0.894 3889 D CB 0.082 40.886 40.800 0.006 0.000 0.909 3889 D HN 0.228 nan 8.370 nan 0.000 0.520 3890 S N -0.873 114.830 115.700 0.005 0.000 2.549 3890 S HA 0.180 4.649 4.470 -0.001 0.000 0.225 3890 S C 0.358 174.961 174.600 0.005 0.000 1.039 3890 S CA -0.264 57.938 58.200 0.003 0.000 0.942 3890 S CB 1.505 64.704 63.200 -0.003 0.000 0.881 3890 S HN 0.128 nan 8.310 nan 0.000 0.503 3891 E N 0.676 120.881 120.200 0.008 0.000 2.356 3891 E HA 0.557 4.906 4.350 -0.001 0.000 0.275 3891 E C -1.454 175.161 176.600 0.026 0.000 0.904 3891 E CA -0.655 55.752 56.400 0.011 0.000 0.757 3891 E CB 2.849 32.546 29.700 -0.004 0.000 1.232 3891 E HN 0.106 nan 8.360 nan 0.000 0.442 3892 V N -0.620 119.319 119.914 0.042 0.000 3.007 3892 V HA 0.607 4.726 4.120 -0.001 0.000 0.311 3892 V C -1.154 174.995 176.094 0.092 0.000 1.120 3892 V CA -0.698 61.645 62.300 0.072 0.000 0.980 3892 V CB 1.965 33.840 31.823 0.088 0.000 1.033 3892 V HN 0.425 nan 8.190 nan 0.000 0.429 3893 V N 3.103 123.095 119.914 0.130 0.000 2.432 3893 V HA 0.407 4.526 4.120 -0.001 0.000 0.275 3893 V C -0.285 175.971 176.094 0.269 0.000 1.043 3893 V CA 0.081 62.496 62.300 0.192 0.000 0.925 3893 V CB 1.204 33.175 31.823 0.248 0.000 0.985 3893 V HN 1.035 nan 8.190 nan 0.000 0.466 3894 D N 4.243 124.782 120.400 0.233 0.000 2.412 3894 D HA 0.492 5.131 4.640 -0.001 0.000 0.224 3894 D C 0.485 176.923 176.300 0.229 0.000 1.093 3894 D CA -0.338 53.811 54.000 0.249 0.000 0.850 3894 D CB 1.718 42.659 40.800 0.234 0.000 1.046 3894 D HN 0.574 nan 8.370 nan 0.000 0.507 3895 A N 3.035 125.996 122.820 0.235 0.000 2.379 3895 A HA 0.111 4.430 4.320 -0.001 0.000 0.236 3895 A C 1.751 179.336 177.584 0.000 0.000 1.272 3895 A CA 0.005 52.087 52.037 0.075 0.000 0.886 3895 A CB -0.056 18.883 19.000 -0.103 0.000 0.962 3895 A HN 0.547 nan 8.150 nan 0.000 0.504 3896 T N 0.275 114.843 114.554 0.023 0.000 2.674 3896 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 3896 T C 1.808 176.406 174.700 -0.170 0.000 1.039 3896 T CA 1.591 63.614 62.100 -0.127 0.000 1.150 3896 T CB -0.160 68.391 68.868 -0.528 0.000 0.864 3896 T HN 0.360 nan 8.240 nan 0.000 0.427 3897 M N -0.013 119.498 119.600 -0.149 0.000 2.567 3897 M HA 0.201 4.680 4.480 -0.001 0.000 0.261 3897 M C 0.322 176.317 176.300 -0.509 0.000 1.180 3897 M CA 1.099 56.224 55.300 -0.292 0.000 1.143 3897 M CB -0.375 32.067 32.600 -0.264 0.000 1.319 3897 M HN 0.288 nan 8.290 nan 0.000 0.490 3898 H N -0.375 118.702 119.070 0.012 0.000 2.674 3898 H HA 0.519 5.074 4.556 -0.002 0.000 0.235 3898 H C 0.663 175.973 175.328 -0.030 0.000 1.330 3898 H CA -0.443 55.606 56.048 0.002 0.000 1.052 3898 H CB 0.219 29.996 29.762 0.025 0.000 1.954 3898 H HN 0.233 nan 8.280 nan 0.000 0.566 3899 G N 0.258 109.042 108.800 -0.027 0.000 2.568 3899 G HA2 0.335 4.294 3.960 -0.001 0.000 0.293 3899 G HA3 0.335 4.294 3.960 -0.001 0.000 0.293 3899 G C -0.022 174.806 174.900 -0.120 0.000 1.347 3899 G CA -0.523 44.503 45.100 -0.124 0.000 1.039 3899 G HN 0.446 nan 8.290 nan 0.000 0.523 3900 N N -3.001 115.584 118.700 -0.191 0.000 3.513 3900 N HA 0.475 5.214 4.740 -0.001 0.000 0.351 3900 N C 1.043 176.509 175.510 -0.074 0.000 1.624 3900 N CA 0.103 53.092 53.050 -0.103 0.000 0.712 3900 N CB 0.640 39.082 38.487 -0.075 0.000 2.106 3900 N HN 0.571 nan 8.380 nan 0.000 0.649 3901 A N -0.624 122.208 122.820 0.020 0.000 2.121 3901 A HA 0.248 4.567 4.320 -0.001 0.000 0.218 3901 A C 1.953 179.618 177.584 0.136 0.000 1.154 3901 A CA 1.728 53.867 52.037 0.170 0.000 0.679 3901 A CB -1.360 17.689 19.000 0.083 0.000 0.795 3901 A HN 0.841 nan 8.150 nan 0.000 0.458 3902 A N 0.215 123.014 122.820 -0.036 0.000 2.067 3902 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 3902 A C 2.062 179.623 177.584 -0.038 0.000 1.158 3902 A CA 1.182 53.216 52.037 -0.004 0.000 0.661 3902 A CB -0.444 18.574 19.000 0.031 0.000 0.801 3902 A HN 0.570 nan 8.150 nan 0.000 0.452 3903 R N -1.537 118.742 120.500 -0.369 0.000 2.249 3903 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 3903 R C 0.453 176.468 176.300 -0.474 0.000 1.121 3903 R CA 1.315 57.096 56.100 -0.533 0.000 0.997 3903 R CB -0.358 29.177 30.300 -1.276 0.000 0.867 3903 R HN 0.605 nan 8.270 nan 0.000 0.465 3904 F N 0.182 120.139 119.950 0.011 0.000 2.693 3904 F HA 0.240 4.766 4.527 -0.002 0.000 0.303 3904 F C 0.624 176.475 175.800 0.085 0.000 1.097 3904 F CA -0.458 57.586 58.000 0.073 0.000 1.330 3904 F CB 0.153 39.169 39.000 0.027 0.000 1.067 3904 F HN -0.173 nan 8.300 nan 0.000 0.565 3905 I N 1.377 122.033 120.570 0.143 0.000 2.505 3905 I HA -0.033 4.136 4.170 -0.001 0.000 0.287 3905 I C 0.263 176.461 176.117 0.135 0.000 1.104 3905 I CA 0.293 61.582 61.300 -0.017 0.000 1.387 3905 I CB -0.142 37.630 38.000 -0.381 0.000 1.404 3905 I HN 0.136 nan 8.210 nan 0.000 0.528 3906 N N 4.037 122.797 118.700 0.101 0.000 2.467 3906 N HA 0.096 4.836 4.740 -0.001 0.000 0.262 3906 N C -0.148 175.378 175.510 0.027 0.000 1.234 3906 N CA -0.513 52.618 53.050 0.135 0.000 0.952 3906 N CB 0.489 39.023 38.487 0.078 0.000 1.158 3906 N HN 0.550 nan 8.380 nan 0.000 0.463 3907 H N -0.218 118.600 119.070 -0.420 0.000 2.629 3907 H HA 0.381 4.936 4.556 -0.001 0.000 0.357 3907 H C -0.820 174.344 175.328 -0.273 0.000 1.121 3907 H CA 0.088 55.724 56.048 -0.686 0.000 1.406 3907 H CB 0.773 29.676 29.762 -1.432 0.000 1.456 3907 H HN 0.267 nan 8.280 nan 0.000 0.579 3908 S N 2.782 117.870 115.700 -1.020 0.000 2.536 3908 S HA 0.211 4.681 4.470 -0.001 0.000 0.271 3908 S C 0.396 174.567 174.600 -0.716 0.000 1.134 3908 S CA -0.742 57.059 58.200 -0.664 0.000 0.897 3908 S CB 0.606 63.645 63.200 -0.268 0.000 1.094 3908 S HN 0.862 nan 8.310 nan 0.000 0.473 3909 C N 2.541 121.647 119.300 -0.322 0.000 2.456 3909 C HA 0.193 4.652 4.460 -0.001 0.000 0.279 3909 C C 0.910 175.853 174.990 -0.079 0.000 1.427 3909 C CA 0.063 59.017 59.018 -0.108 0.000 1.778 3909 C CB -1.071 26.682 27.740 0.022 0.000 1.842 3909 C HN 0.726 nan 8.230 nan 0.000 0.531 3910 E N 1.483 121.630 120.200 -0.089 0.000 2.969 3910 E HA 0.221 4.570 4.350 -0.001 0.000 0.213 3910 E C -2.477 174.099 176.600 -0.041 0.000 1.107 3910 E CA -1.090 55.284 56.400 -0.044 0.000 1.007 3910 E CB 0.410 30.095 29.700 -0.025 0.000 1.326 3910 E HN 0.473 nan 8.360 nan 0.000 0.432 3911 P HA 0.093 nan 4.420 nan 0.000 0.274 3911 P C 0.111 177.438 177.300 0.046 0.000 1.246 3911 P CA -0.280 62.821 63.100 0.002 0.000 0.795 3911 P CB 0.758 32.493 31.700 0.058 0.000 1.006 3912 N N -1.324 117.409 118.700 0.055 0.000 2.177 3912 N HA 0.142 4.881 4.740 -0.001 0.000 0.218 3912 N C -0.622 174.964 175.510 0.127 0.000 1.182 3912 N CA -0.200 52.897 53.050 0.079 0.000 0.882 3912 N CB -0.463 38.050 38.487 0.042 0.000 1.052 3912 N HN 0.165 nan 8.380 nan 0.000 0.519 3913 C N 0.426 119.830 119.300 0.174 0.000 2.889 3913 C HA 0.772 5.231 4.460 -0.001 0.000 0.307 3913 C C -1.103 174.118 174.990 0.384 0.000 1.251 3913 C CA -0.992 58.157 59.018 0.218 0.000 1.593 3913 C CB 0.587 28.407 27.740 0.134 0.000 2.104 3913 C HN 0.505 nan 8.230 nan 0.000 0.476 3914 Y N -0.232 120.237 120.300 0.282 0.000 2.644 3914 Y HA 0.835 5.384 4.550 -0.001 0.000 0.338 3914 Y C -0.319 175.771 175.900 0.316 0.000 1.119 3914 Y CA -0.757 57.494 58.100 0.252 0.000 1.060 3914 Y CB 0.912 39.458 38.460 0.143 0.000 1.294 3914 Y HN 0.636 nan 8.280 nan 0.000 0.472 3915 S N 1.825 117.726 115.700 0.335 0.000 2.566 3915 S HA 0.876 5.345 4.470 -0.001 0.000 0.298 3915 S C -1.053 173.690 174.600 0.238 0.000 1.083 3915 S CA -0.978 57.357 58.200 0.225 0.000 0.978 3915 S CB 2.258 65.515 63.200 0.094 0.000 1.073 3915 S HN 0.760 nan 8.310 nan 0.000 0.491 3916 R N 0.453 121.078 120.500 0.209 0.000 2.740 3916 R HA 0.578 4.918 4.340 -0.001 0.000 0.273 3916 R C -1.668 174.679 176.300 0.079 0.000 0.998 3916 R CA -0.737 55.459 56.100 0.159 0.000 0.900 3916 R CB 1.980 32.406 30.300 0.210 0.000 1.223 3916 R HN 0.607 nan 8.270 nan 0.000 0.466 3917 V N 3.880 123.809 119.914 0.024 0.000 2.394 3917 V HA 0.552 4.671 4.120 -0.001 0.000 0.282 3917 V C 0.354 176.452 176.094 0.007 0.000 1.031 3917 V CA -0.656 61.636 62.300 -0.014 0.000 0.881 3917 V CB 1.375 33.169 31.823 -0.048 0.000 0.982 3917 V HN 0.659 nan 8.190 nan 0.000 0.451 3918 I N 1.413 121.981 120.570 -0.003 0.000 2.647 3918 I HA 0.650 4.819 4.170 -0.001 0.000 0.295 3918 I C -0.705 175.373 176.117 -0.064 0.000 1.078 3918 I CA -0.701 60.588 61.300 -0.018 0.000 1.048 3918 I CB 2.313 40.314 38.000 0.001 0.000 1.239 3918 I HN 0.457 nan 8.210 nan 0.000 0.421 3919 N N 5.332 123.995 118.700 -0.063 0.000 2.437 3919 N HA 0.481 5.220 4.740 -0.001 0.000 0.259 3919 N C -1.614 173.854 175.510 -0.070 0.000 0.983 3919 N CA -0.286 52.717 53.050 -0.078 0.000 0.937 3919 N CB 1.431 39.881 38.487 -0.062 0.000 1.122 3919 N HN 0.579 nan 8.380 nan 0.000 0.499 3920 I N 3.056 123.587 120.570 -0.065 0.000 2.410 3920 I HA 0.218 4.387 4.170 -0.001 0.000 0.286 3920 I C -0.100 176.018 176.117 0.002 0.000 1.009 3920 I CA -0.357 60.912 61.300 -0.052 0.000 1.111 3920 I CB 1.250 39.151 38.000 -0.165 0.000 1.262 3920 I HN 0.473 nan 8.210 nan 0.000 0.443 3921 D N 5.436 125.838 120.400 0.002 0.000 2.772 3921 D HA -0.200 4.439 4.640 -0.001 0.000 0.233 3921 D C 1.215 177.513 176.300 -0.003 0.000 1.143 3921 D CA 1.543 55.549 54.000 0.010 0.000 0.700 3921 D CB -1.000 39.820 40.800 0.035 0.000 1.076 3921 D HN 1.147 nan 8.370 nan 0.000 0.430 3922 G N -0.659 108.127 108.800 -0.024 0.000 2.176 3922 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.253 3922 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.253 3922 G C 0.119 174.978 174.900 -0.068 0.000 0.979 3922 G CA 0.474 45.551 45.100 -0.038 0.000 0.641 3922 G HN 0.489 nan 8.290 nan 0.000 0.530 3923 Q N 0.078 119.819 119.800 -0.098 0.000 2.337 3923 Q HA 0.540 4.879 4.340 -0.001 0.000 0.266 3923 Q C -0.329 175.442 176.000 -0.380 0.000 1.023 3923 Q CA -0.743 54.933 55.803 -0.210 0.000 0.829 3923 Q CB 1.791 30.410 28.738 -0.199 0.000 1.306 3923 Q HN 0.313 nan 8.270 nan 0.000 0.449 3924 K N 2.414 122.581 120.400 -0.388 0.000 2.205 3924 K HA 0.360 4.679 4.320 -0.001 0.000 0.279 3924 K C -0.621 175.618 176.600 -0.602 0.000 1.027 3924 K CA -0.342 55.731 56.287 -0.357 0.000 0.932 3924 K CB 0.747 33.133 32.500 -0.189 0.000 1.032 3924 K HN 0.481 nan 8.250 nan 0.000 0.466 3925 H N 1.673 120.661 119.070 -0.136 0.000 2.851 3925 H HA 0.355 4.911 4.556 -0.001 0.000 0.372 3925 H C -0.537 174.736 175.328 -0.091 0.000 1.158 3925 H CA -0.768 55.217 56.048 -0.106 0.000 1.159 3925 H CB 1.613 31.252 29.762 -0.205 0.000 1.757 3925 H HN 0.349 nan 8.280 nan 0.000 0.546 3926 I N 2.574 123.178 120.570 0.056 0.000 2.336 3926 I HA 0.226 4.395 4.170 -0.001 0.000 0.292 3926 I C -0.182 175.955 176.117 0.033 0.000 0.991 3926 I CA -0.709 60.548 61.300 -0.072 0.000 1.227 3926 I CB 1.358 39.147 38.000 -0.351 0.000 1.366 3926 I HN 0.073 nan 8.210 nan 0.000 0.466 3927 V N 6.998 126.933 119.914 0.036 0.000 2.540 3927 V HA 0.428 4.547 4.120 -0.001 0.000 0.302 3927 V C -0.082 175.977 176.094 -0.058 0.000 1.035 3927 V CA -0.724 61.563 62.300 -0.022 0.000 0.873 3927 V CB 2.192 33.965 31.823 -0.084 0.000 0.992 3927 V HN 0.385 nan 8.190 nan 0.000 0.428 3928 I N 4.570 125.064 120.570 -0.126 0.000 2.353 3928 I HA 0.499 4.668 4.170 -0.001 0.000 0.293 3928 I C -0.349 175.556 176.117 -0.353 0.000 0.992 3928 I CA -0.312 60.955 61.300 -0.056 0.000 1.268 3928 I CB 0.750 38.803 38.000 0.087 0.000 1.387 3928 I HN 0.409 nan 8.210 nan 0.000 0.478 3929 F N 3.236 122.971 119.950 -0.359 0.000 2.561 3929 F HA 0.693 5.219 4.527 -0.002 0.000 0.321 3929 F C 0.528 176.099 175.800 -0.383 0.000 1.065 3929 F CA -0.947 56.779 58.000 -0.456 0.000 0.934 3929 F CB 1.706 40.198 39.000 -0.846 0.000 1.215 3929 F HN 0.476 nan 8.300 nan 0.000 0.471 3930 A N 2.822 125.664 122.820 0.037 0.000 2.328 3930 A HA 0.420 4.740 4.320 -0.001 0.000 0.284 3930 A C 0.625 178.353 177.584 0.240 0.000 1.160 3930 A CA -0.436 51.656 52.037 0.092 0.000 0.818 3930 A CB 0.453 19.483 19.000 0.051 0.000 1.087 3930 A HN 0.995 nan 8.150 nan 0.000 0.504 3931 M N 1.038 120.808 119.600 0.283 0.000 2.419 3931 M HA 0.015 4.495 4.480 -0.001 0.000 0.264 3931 M C 0.976 177.377 176.300 0.167 0.000 1.082 3931 M CA 1.200 56.686 55.300 0.310 0.000 1.119 3931 M CB -0.147 32.598 32.600 0.242 0.000 1.398 3931 M HN 0.862 nan 8.290 nan 0.000 0.453 3932 R N -1.030 119.540 120.500 0.118 0.000 2.766 3932 R HA 0.479 4.818 4.340 -0.001 0.000 0.270 3932 R C -1.033 175.282 176.300 0.024 0.000 1.035 3932 R CA -1.089 55.054 56.100 0.073 0.000 0.911 3932 R CB 1.090 31.434 30.300 0.073 0.000 1.243 3932 R HN -0.258 nan 8.270 nan 0.000 0.460 3933 K N 1.129 121.523 120.400 -0.010 0.000 2.484 3933 K HA 0.140 4.459 4.320 -0.001 0.000 0.280 3933 K C -0.780 175.693 176.600 -0.211 0.000 1.013 3933 K CA 0.335 56.532 56.287 -0.149 0.000 1.029 3933 K CB 0.283 32.687 32.500 -0.160 0.000 0.902 3933 K HN 0.423 nan 8.250 nan 0.000 0.481 3934 I N 4.881 125.271 120.570 -0.301 0.000 2.465 3934 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 3934 I C -0.866 175.046 176.117 -0.340 0.000 1.014 3934 I CA -1.027 60.159 61.300 -0.190 0.000 1.093 3934 I CB 1.235 39.194 38.000 -0.068 0.000 1.267 3934 I HN 0.524 nan 8.210 nan 0.000 0.431 3935 Y N 3.750 124.065 120.300 0.026 0.000 2.457 3935 Y HA 0.432 4.980 4.550 -0.003 0.000 0.333 3935 Y C 0.631 176.549 175.900 0.030 0.000 1.119 3935 Y CA -0.730 57.385 58.100 0.025 0.000 1.143 3935 Y CB 1.012 39.484 38.460 0.020 0.000 1.230 3935 Y HN 0.450 nan 8.280 nan 0.000 0.469 3936 R N 0.992 121.596 120.500 0.173 0.000 2.500 3936 R HA 0.090 4.429 4.340 -0.001 0.000 0.281 3936 R C 1.011 177.374 176.300 0.105 0.000 0.953 3936 R CA 1.723 57.887 56.100 0.107 0.000 1.108 3936 R CB -0.488 29.856 30.300 0.074 0.000 0.901 3936 R HN 1.083 nan 8.270 nan 0.000 0.410 3937 G N 2.784 111.639 108.800 0.092 0.000 2.241 3937 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 3937 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 3937 G C -0.133 174.912 174.900 0.243 0.000 0.998 3937 G CA 0.231 45.386 45.100 0.092 0.000 0.621 3937 G HN 0.660 nan 8.290 nan 0.000 0.519 3938 E N 1.146 121.470 120.200 0.207 0.000 2.354 3938 E HA 0.374 4.723 4.350 -0.001 0.000 0.269 3938 E C 0.191 176.836 176.600 0.075 0.000 1.036 3938 E CA -0.268 56.231 56.400 0.165 0.000 0.876 3938 E CB 1.017 30.784 29.700 0.113 0.000 1.009 3938 E HN 0.481 nan 8.360 nan 0.000 0.416 3939 E N 2.578 122.682 120.200 -0.160 0.000 2.338 3939 E HA 0.103 4.453 4.350 -0.001 0.000 0.272 3939 E C -1.054 175.336 176.600 -0.351 0.000 1.029 3939 E CA -0.646 55.327 56.400 -0.712 0.000 0.872 3939 E CB 0.541 29.726 29.700 -0.858 0.000 1.015 3939 E HN 0.203 nan 8.360 nan 0.000 0.417 3940 L N 4.189 125.208 121.223 -0.339 0.000 2.290 3940 L HA 0.310 4.649 4.340 -0.001 0.000 0.284 3940 L C 0.264 177.004 176.870 -0.217 0.000 1.078 3940 L CA 0.145 54.867 54.840 -0.196 0.000 0.815 3940 L CB 1.365 43.335 42.059 -0.148 0.000 1.162 3940 L HN 0.599 nan 8.230 nan 0.000 0.435 3941 T N -0.422 114.037 114.554 -0.158 0.000 2.903 3941 T HA 0.814 5.163 4.350 -0.001 0.000 0.299 3941 T C -0.931 173.749 174.700 -0.034 0.000 1.093 3941 T CA -0.753 61.259 62.100 -0.147 0.000 1.002 3941 T CB 1.967 70.760 68.868 -0.125 0.000 1.127 3941 T HN 0.363 nan 8.240 nan 0.000 0.488 3942 Y N -0.898 119.429 120.300 0.046 0.000 2.638 3942 Y HA 0.784 5.333 4.550 -0.001 0.000 0.339 3942 Y C -1.089 174.827 175.900 0.028 0.000 1.084 3942 Y CA -2.318 55.825 58.100 0.071 0.000 1.068 3942 Y CB 0.305 38.863 38.460 0.163 0.000 1.294 3942 Y HN 0.649 nan 8.280 nan 0.000 0.480 3943 D N 1.043 121.579 120.400 0.228 0.000 2.365 3943 D HA 0.140 4.779 4.640 -0.001 0.000 0.237 3943 D C 0.364 176.802 176.300 0.229 0.000 1.190 3943 D CA -0.003 54.056 54.000 0.097 0.000 0.867 3943 D CB 0.001 40.831 40.800 0.052 0.000 1.050 3943 D HN 0.681 nan 8.370 nan 0.000 0.491 3944 Y N 3.470 123.841 120.300 0.119 0.000 2.315 3944 Y HA -0.225 4.324 4.550 -0.002 0.000 0.288 3944 Y C 1.411 177.045 175.900 -0.442 0.000 1.154 3944 Y CA 0.479 58.346 58.100 -0.388 0.000 1.229 3944 Y CB -0.063 37.841 38.460 -0.926 0.000 0.980 3944 Y HN 0.469 nan 8.280 nan 0.000 0.540 3945 K N 0.349 120.712 120.400 -0.062 0.000 4.040 3945 K HA -0.255 4.064 4.320 -0.001 0.000 0.279 3945 K C -0.733 175.879 176.600 0.020 0.000 0.890 3945 K CA 0.349 56.629 56.287 -0.012 0.000 0.782 3945 K CB -2.534 29.981 32.500 0.026 0.000 1.613 3945 K HN 0.286 nan 8.250 nan 0.000 0.440 3955 L N 0.111 121.384 121.223 0.084 0.000 2.611 3955 L HA 0.896 5.235 4.340 -0.001 0.000 0.260 3955 L C -2.988 174.065 176.870 0.304 0.000 0.924 3955 L CA -1.622 53.314 54.840 0.161 0.000 0.901 3955 L CB 1.451 43.557 42.059 0.079 0.000 1.369 3955 L HN 0.709 nan 8.230 nan 0.000 0.415 3956 P HA 0.381 nan 4.420 nan 0.000 0.271 3956 P C -0.256 177.070 177.300 0.043 0.000 1.216 3956 P CA -0.208 62.989 63.100 0.162 0.000 0.776 3956 P CB 1.413 33.176 31.700 0.105 0.000 0.881 3957 C N 4.038 123.303 119.300 -0.057 0.000 2.307 3957 C HA 0.313 4.772 4.460 -0.001 0.000 0.340 3957 C C 1.162 176.139 174.990 -0.023 0.000 1.275 3957 C CA -0.426 58.569 59.018 -0.037 0.000 1.811 3957 C CB -1.300 26.418 27.740 -0.037 0.000 2.372 3957 C HN 0.455 nan 8.230 nan 0.000 0.531 3958 N N 3.213 121.926 118.700 0.022 0.000 2.230 3958 N HA 0.089 4.828 4.740 -0.001 0.000 0.202 3958 N C 0.642 176.171 175.510 0.031 0.000 1.119 3958 N CA 0.075 53.145 53.050 0.034 0.000 0.851 3958 N CB -0.189 38.344 38.487 0.076 0.000 0.990 3958 N HN 0.883 nan 8.380 nan 0.000 0.497 3959 C N -1.210 118.104 119.300 0.024 0.000 2.705 3959 C HA 0.542 5.001 4.460 -0.001 0.000 0.382 3959 C C 2.254 177.241 174.990 -0.005 0.000 1.322 3959 C CA -0.454 58.566 59.018 0.002 0.000 2.290 3959 C CB 0.321 28.044 27.740 -0.028 0.000 2.650 3959 C HN 0.360 nan 8.230 nan 0.000 0.695 3960 G N 1.293 110.088 108.800 -0.008 0.000 2.421 3960 G HA2 0.310 4.269 3.960 -0.001 0.000 0.217 3960 G HA3 0.310 4.269 3.960 -0.001 0.000 0.217 3960 G C 0.959 175.853 174.900 -0.010 0.000 1.143 3960 G CA 0.644 45.741 45.100 -0.003 0.000 0.784 3960 G HN 1.740 nan 8.290 nan 0.000 0.541 3961 A N 0.022 122.831 122.820 -0.018 0.000 2.608 3961 A HA 0.122 4.441 4.320 -0.001 0.000 0.247 3961 A C 1.690 179.266 177.584 -0.013 0.000 0.972 3961 A CA 1.264 53.291 52.037 -0.017 0.000 0.838 3961 A CB 0.056 19.042 19.000 -0.024 0.000 0.856 3961 A HN 0.348 nan 8.150 nan 0.000 0.478 3962 K N 1.769 122.164 120.400 -0.008 0.000 2.228 3962 K HA 0.022 4.341 4.320 -0.001 0.000 0.202 3962 K C 1.300 177.895 176.600 -0.007 0.000 1.051 3962 K CA 1.866 58.149 56.287 -0.007 0.000 0.960 3962 K CB -0.264 32.234 32.500 -0.003 0.000 0.743 3962 K HN 0.747 nan 8.250 nan 0.000 0.458 3963 K N 0.314 120.711 120.400 -0.006 0.000 2.446 3963 K HA 0.203 4.522 4.320 -0.001 0.000 0.203 3963 K C 0.369 176.967 176.600 -0.003 0.000 1.027 3963 K CA -0.181 56.105 56.287 -0.002 0.000 1.166 3963 K CB -0.383 32.118 32.500 0.002 0.000 0.869 3963 K HN 0.322 nan 8.250 nan 0.000 0.504 3964 C N 1.334 120.626 119.300 -0.012 0.000 2.494 3964 C HA -0.057 4.402 4.460 -0.001 0.000 0.399 3964 C C 1.657 176.637 174.990 -0.017 0.000 1.388 3964 C CA 0.330 59.339 59.018 -0.015 0.000 1.657 3964 C CB -0.201 27.517 27.740 -0.036 0.000 2.585 3964 C HN 0.569 nan 8.230 nan 0.000 0.601 3965 R N 1.778 122.280 120.500 0.004 0.000 2.310 3965 R HA 0.029 4.368 4.340 -0.001 0.000 0.202 3965 R C 1.703 177.963 176.300 -0.066 0.000 0.933 3965 R CA 0.573 56.682 56.100 0.015 0.000 1.054 3965 R CB 0.046 30.390 30.300 0.074 0.000 0.985 3965 R HN 0.855 nan 8.270 nan 0.000 0.489 3966 K N -1.672 118.612 120.400 -0.193 0.000 3.495 3966 K HA -0.215 4.104 4.320 -0.001 0.000 0.288 3966 K C -0.274 175.804 176.600 -0.870 0.000 0.908 3966 K CA 2.012 57.972 56.287 -0.545 0.000 1.231 3966 K CB -1.593 30.490 32.500 -0.695 0.000 1.399 3966 K HN 0.339 nan 8.250 nan 0.000 0.465 3967 F N -1.111 118.846 119.950 0.012 0.000 2.561 3967 F HA 0.505 5.031 4.527 -0.001 0.000 0.313 3967 F C 1.505 177.283 175.800 -0.036 0.000 1.126 3967 F CA -1.038 56.961 58.000 -0.002 0.000 0.918 3967 F CB 1.273 40.278 39.000 0.009 0.000 1.199 3967 F HN -0.189 nan 8.300 nan 0.000 0.444 3968 L N 1.837 123.118 121.223 0.097 0.000 2.079 3968 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 3968 L C 1.135 178.116 176.870 0.185 0.000 1.081 3968 L CA 1.718 56.520 54.840 -0.064 0.000 0.752 3968 L CB -0.816 41.260 42.059 0.028 0.000 0.896 3968 L HN 0.859 nan 8.230 nan 0.000 0.433 3969 N N 0.000 118.844 118.700 0.240 0.000 1.763 3969 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 3969 N CA 0.000 53.168 53.050 0.197 0.000 0.885 3969 N CB 0.000 38.556 38.487 0.116 0.000 1.341 3969 N HN 0.000 nan 8.380 nan 0.000 0.667