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 2iz2_1_A DATA FIRST_RESID -8 DATA SEQUENCE GSHXLEDPXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE RVSPXIREFV QSIDDREWQT QLFALLQKQT YNQVEVDLFE LXCKVLDQNL DATA SEQUENCE FSQVDWARNT VFFKDLKVDD QXKLLQHSWS DXLVLDHLHH RIHNGLPDET DATA SEQUENCE QLNNGQVFNL XSLGLLGVPQ LGDYFNELQN KLQDLKFDXG DYVCXKFLIL DATA SEQUENCE LNPSVRGIVN RKTVSEGHDN VQAALLDYTL TCYPSVNDKF RGLVNILPEI DATA SEQUENCE HAXAVRGEDH LYTKHCAGSA PTQTLLXEXL HAKR 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -8 G C 0.000 174.858 174.900 -0.070 0.000 0.946 -8 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 -7 S N 0.117 115.768 115.700 -0.082 0.000 2.444 -7 S HA 0.186 4.656 4.470 -0.000 0.000 0.223 -7 S C 1.212 175.578 174.600 -0.389 0.000 1.054 -7 S CA 0.600 58.759 58.200 -0.069 0.000 0.947 -7 S CB -0.677 62.590 63.200 0.111 0.000 0.850 -7 S HN 0.745 nan 8.310 nan 0.000 0.527 -3 E N 2.023 122.333 120.200 0.184 0.000 1.949 -3 E HA -0.118 4.232 4.350 -0.000 0.000 0.205 -3 E C 0.071 176.655 176.600 -0.027 0.000 0.957 -3 E CA 1.620 58.028 56.400 0.013 0.000 0.886 -3 E CB 0.132 29.718 29.700 -0.189 0.000 0.824 -3 E HN 0.699 nan 8.360 nan 0.000 0.555 -2 D N 1.075 121.457 120.400 -0.030 0.000 2.472 -2 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 -2 D C -2.403 173.903 176.300 0.011 0.000 1.088 -2 D CA -1.962 52.020 54.000 -0.029 0.000 0.882 -2 D CB 1.089 41.851 40.800 -0.063 0.000 1.037 -2 D HN -0.040 nan 8.370 nan 0.000 0.520 792 R N 0.027 120.531 120.500 0.007 0.000 2.642 792 R HA 0.392 4.732 4.340 -0.000 0.000 0.435 792 R C -0.720 175.611 176.300 0.051 0.000 1.046 792 R CA 0.043 56.153 56.100 0.016 0.000 1.103 792 R CB 1.647 31.950 30.300 0.006 0.000 1.425 792 R HN -0.129 nan 8.270 nan 0.000 0.586 793 V N 1.836 121.773 119.914 0.037 0.000 2.384 793 V HA 0.231 4.351 4.120 -0.000 0.000 0.287 793 V C 0.325 176.398 176.094 -0.034 0.000 1.020 793 V CA -0.999 61.322 62.300 0.036 0.000 0.850 793 V CB 1.685 33.517 31.823 0.015 0.000 0.987 793 V HN 0.410 nan 8.190 nan 0.000 0.436 794 S N 7.343 123.017 115.700 -0.043 0.000 2.558 794 S HA 0.172 4.642 4.470 -0.000 0.000 0.293 794 S C -1.652 172.857 174.600 -0.151 0.000 1.292 794 S CA -0.645 57.502 58.200 -0.089 0.000 1.063 794 S CB 0.238 63.382 63.200 -0.093 0.000 0.831 794 S HN 0.665 nan 8.310 nan 0.000 0.499 798 R N 1.473 121.817 120.500 -0.258 0.000 2.073 798 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 798 R C 1.756 177.976 176.300 -0.132 0.000 1.134 798 R CA 1.439 57.446 56.100 -0.155 0.000 0.952 798 R CB -0.162 30.062 30.300 -0.126 0.000 0.850 798 R HN 0.288 nan 8.270 nan 0.000 0.433 799 E N 0.644 120.706 120.200 -0.230 0.000 2.045 799 E HA -0.235 4.115 4.350 -0.000 0.000 0.212 799 E C 1.912 178.525 176.600 0.022 0.000 1.039 799 E CA 1.655 57.943 56.400 -0.186 0.000 0.860 799 E CB -0.613 28.835 29.700 -0.421 0.000 0.776 799 E HN 0.366 nan 8.360 nan 0.000 0.467 800 F N 0.432 120.354 119.950 -0.047 0.000 2.087 800 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 800 F C 2.584 178.432 175.800 0.080 0.000 1.100 800 F CA 0.673 58.708 58.000 0.059 0.000 1.226 800 F CB -0.369 38.662 39.000 0.052 0.000 0.983 800 F HN -0.059 nan 8.300 nan 0.000 0.479 801 V N -0.598 119.442 119.914 0.210 0.000 2.427 801 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 801 V C 2.261 178.420 176.094 0.108 0.000 1.051 801 V CA 1.408 63.770 62.300 0.104 0.000 1.048 801 V CB -0.607 31.229 31.823 0.021 0.000 0.666 801 V HN 0.310 nan 8.190 nan 0.000 0.456 802 Q N 0.849 120.706 119.800 0.095 0.000 2.112 802 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 802 Q C 2.246 178.325 176.000 0.132 0.000 0.987 802 Q CA 2.062 57.917 55.803 0.086 0.000 0.858 802 Q CB -0.575 28.195 28.738 0.053 0.000 0.905 802 Q HN 0.789 nan 8.270 nan 0.000 0.420 803 S N -0.358 115.458 115.700 0.193 0.000 2.942 803 S HA 0.134 4.604 4.470 -0.000 0.000 0.244 803 S C 0.392 175.183 174.600 0.318 0.000 1.011 803 S CA -0.182 58.171 58.200 0.256 0.000 1.102 803 S CB -0.197 63.185 63.200 0.304 0.000 0.812 803 S HN 0.097 nan 8.310 nan 0.000 0.486 804 I N 1.645 122.340 120.570 0.208 0.000 2.548 804 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 804 I C -1.227 174.985 176.117 0.158 0.000 1.103 804 I CA -0.293 61.101 61.300 0.157 0.000 1.049 804 I CB 2.034 40.071 38.000 0.061 0.000 1.232 804 I HN 0.195 nan 8.210 nan 0.000 0.429 805 D N 5.438 125.950 120.400 0.186 0.000 2.460 805 D HA 0.244 4.884 4.640 -0.000 0.000 0.232 805 D C 0.175 176.630 176.300 0.258 0.000 1.079 805 D CA -0.204 53.914 54.000 0.197 0.000 0.864 805 D CB 1.380 42.289 40.800 0.182 0.000 1.048 805 D HN 0.313 nan 8.370 nan 0.000 0.523 806 D N 2.189 122.749 120.400 0.266 0.000 2.352 806 D HA 0.012 4.652 4.640 -0.000 0.000 0.232 806 D C 1.515 178.000 176.300 0.309 0.000 1.055 806 D CA 0.256 54.470 54.000 0.357 0.000 0.891 806 D CB 0.598 41.587 40.800 0.315 0.000 0.897 806 D HN 0.282 nan 8.370 nan 0.000 0.529 807 R N -0.197 120.447 120.500 0.240 0.000 2.121 807 R HA 0.111 4.451 4.340 -0.000 0.000 0.206 807 R C 1.867 178.280 176.300 0.190 0.000 1.094 807 R CA 0.073 56.284 56.100 0.186 0.000 1.055 807 R CB -0.259 30.118 30.300 0.129 0.000 0.964 807 R HN 0.236 nan 8.270 nan 0.000 0.473 808 E N -0.063 120.254 120.200 0.194 0.000 2.118 808 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 808 E C 1.574 178.290 176.600 0.192 0.000 0.992 808 E CA 1.142 57.643 56.400 0.167 0.000 0.804 808 E CB -0.056 29.748 29.700 0.174 0.000 0.741 808 E HN 0.269 nan 8.360 nan 0.000 0.458 809 W N 1.461 122.806 121.300 0.075 0.000 2.378 809 W HA -0.205 4.455 4.660 0.000 0.000 0.313 809 W C 2.547 179.047 176.519 -0.031 0.000 1.197 809 W CA 2.040 59.404 57.345 0.031 0.000 1.304 809 W CB -0.281 29.216 29.460 0.062 0.000 1.148 809 W HN 0.041 nan 8.180 nan 0.000 0.494 810 Q N -0.498 119.483 119.800 0.301 0.000 2.124 810 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 810 Q C 1.970 178.052 176.000 0.136 0.000 0.977 810 Q CA 2.585 58.495 55.803 0.179 0.000 0.850 810 Q CB -0.624 28.297 28.738 0.305 0.000 0.901 810 Q HN 0.137 nan 8.270 nan 0.000 0.429 811 T N 0.614 115.233 114.554 0.109 0.000 2.595 811 T HA -0.230 4.120 4.350 -0.000 0.000 0.264 811 T C 1.682 176.383 174.700 0.002 0.000 1.058 811 T CA 1.636 63.782 62.100 0.077 0.000 1.166 811 T CB -0.334 68.567 68.868 0.057 0.000 0.863 811 T HN 0.423 nan 8.240 nan 0.000 0.415 812 Q N 0.173 119.935 119.800 -0.063 0.000 2.156 812 Q HA -0.170 4.170 4.340 -0.000 0.000 0.211 812 Q C 2.284 178.138 176.000 -0.244 0.000 0.995 812 Q CA 1.476 57.199 55.803 -0.135 0.000 0.877 812 Q CB -0.379 28.270 28.738 -0.148 0.000 0.920 812 Q HN 0.492 nan 8.270 nan 0.000 0.416 813 L N -0.521 120.462 121.223 -0.401 0.000 1.961 813 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 813 L C 1.999 178.582 176.870 -0.477 0.000 1.072 813 L CA 1.618 56.104 54.840 -0.590 0.000 0.749 813 L CB -0.327 41.171 42.059 -0.935 0.000 0.889 813 L HN 0.218 nan 8.230 nan 0.000 0.432 814 F N 0.325 120.136 119.950 -0.232 0.000 2.216 814 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 814 F C 2.663 178.375 175.800 -0.147 0.000 1.085 814 F CA 1.040 58.938 58.000 -0.171 0.000 1.326 814 F CB -0.888 38.041 39.000 -0.118 0.000 1.027 814 F HN 0.233 nan 8.300 nan 0.000 0.497 815 A N 0.537 123.373 122.820 0.026 0.000 1.884 815 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 815 A C 2.245 179.792 177.584 -0.062 0.000 1.197 815 A CA 2.107 54.130 52.037 -0.023 0.000 0.637 815 A CB -1.203 17.771 19.000 -0.043 0.000 0.827 815 A HN 0.482 nan 8.150 nan 0.000 0.450 816 L N -0.672 120.480 121.223 -0.118 0.000 2.005 816 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 816 L C 2.451 179.227 176.870 -0.156 0.000 1.072 816 L CA 1.486 56.241 54.840 -0.141 0.000 0.744 816 L CB -0.293 41.653 42.059 -0.187 0.000 0.895 816 L HN 0.434 nan 8.230 nan 0.000 0.433 817 L N -0.111 120.972 121.223 -0.233 0.000 2.129 817 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 817 L C 2.636 179.445 176.870 -0.102 0.000 1.087 817 L CA 1.698 56.383 54.840 -0.259 0.000 0.757 817 L CB -0.469 41.376 42.059 -0.357 0.000 0.896 817 L HN 0.513 nan 8.230 nan 0.000 0.434 818 Q N 0.767 120.547 119.800 -0.033 0.000 1.969 818 Q HA -0.224 4.116 4.340 -0.000 0.000 0.198 818 Q C 2.184 178.219 176.000 0.058 0.000 0.978 818 Q CA 1.818 57.636 55.803 0.025 0.000 0.830 818 Q CB -0.168 28.577 28.738 0.012 0.000 0.896 818 Q HN 0.210 nan 8.270 nan 0.000 0.431 819 K N -0.531 119.884 120.400 0.024 0.000 2.034 819 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 819 K C 1.855 178.505 176.600 0.084 0.000 1.051 819 K CA 1.816 58.147 56.287 0.073 0.000 0.931 819 K CB -0.091 32.415 32.500 0.009 0.000 0.715 819 K HN 0.255 nan 8.250 nan 0.000 0.446 820 Q N -0.324 119.477 119.800 0.001 0.000 2.541 820 Q HA -0.039 4.301 4.340 -0.000 0.000 0.215 820 Q C 0.987 176.981 176.000 -0.010 0.000 0.977 820 Q CA 0.938 56.730 55.803 -0.019 0.000 0.934 820 Q CB 0.546 29.244 28.738 -0.068 0.000 0.988 820 Q HN 0.376 nan 8.270 nan 0.000 0.521 821 T N -1.251 113.319 114.554 0.027 0.000 3.057 821 T HA 0.045 4.395 4.350 -0.000 0.000 0.254 821 T C 0.090 174.814 174.700 0.041 0.000 0.965 821 T CA -0.354 61.760 62.100 0.022 0.000 0.978 821 T CB 0.128 69.008 68.868 0.020 0.000 1.169 821 T HN 0.328 nan 8.240 nan 0.000 0.489 822 Y N 3.617 123.906 120.300 -0.019 0.000 2.459 822 Y HA 0.259 4.809 4.550 -0.000 0.000 0.349 822 Y C 0.659 176.552 175.900 -0.013 0.000 1.266 822 Y CA -0.381 57.712 58.100 -0.012 0.000 1.483 822 Y CB 0.169 38.620 38.460 -0.014 0.000 1.362 822 Y HN 0.323 nan 8.280 nan 0.000 0.628 823 N N 2.753 120.788 118.700 -1.109 0.000 2.699 823 N HA -0.237 4.503 4.740 -0.000 0.000 0.257 823 N C -1.714 173.591 175.510 -0.342 0.000 1.077 823 N CA 1.513 54.046 53.050 -0.861 0.000 0.702 823 N CB -1.370 36.556 38.487 -0.935 0.000 0.886 823 N HN 0.943 nan 8.380 nan 0.000 0.549 824 Q N -1.639 118.026 119.800 -0.226 0.000 3.112 824 Q HA 0.089 4.429 4.340 -0.000 0.000 0.186 824 Q C -0.321 175.635 176.000 -0.073 0.000 1.021 824 Q CA -0.245 55.485 55.803 -0.121 0.000 1.046 824 Q CB 0.161 28.845 28.738 -0.090 0.000 2.206 824 Q HN 0.048 nan 8.270 nan 0.000 0.563 825 V N 0.096 119.979 119.914 -0.052 0.000 5.633 825 V HA 0.207 4.327 4.120 -0.000 0.000 0.273 825 V C 0.532 176.617 176.094 -0.016 0.000 1.423 825 V CA -0.318 61.965 62.300 -0.029 0.000 0.638 825 V CB 0.108 31.917 31.823 -0.023 0.000 1.323 825 V HN 0.716 nan 8.190 nan 0.000 0.370 826 E N -0.155 120.041 120.200 -0.006 0.000 2.452 826 E HA 0.250 4.600 4.350 -0.000 0.000 0.261 826 E C -1.159 175.444 176.600 0.005 0.000 0.987 826 E CA 0.016 56.419 56.400 0.005 0.000 0.926 826 E CB 0.776 30.480 29.700 0.008 0.000 0.934 826 E HN 0.333 nan 8.360 nan 0.000 0.452 827 V N 3.155 123.080 119.914 0.018 0.000 2.914 827 V HA 0.104 4.224 4.120 -0.000 0.000 0.314 827 V C -0.161 175.959 176.094 0.044 0.000 1.084 827 V CA -0.908 61.405 62.300 0.022 0.000 0.963 827 V CB 2.067 33.900 31.823 0.017 0.000 1.025 827 V HN 0.690 nan 8.190 nan 0.000 0.432 828 D N 2.236 122.665 120.400 0.050 0.000 2.339 828 D HA 0.197 4.836 4.640 -0.000 0.000 0.256 828 D C 0.981 177.350 176.300 0.115 0.000 1.214 828 D CA -0.066 53.982 54.000 0.080 0.000 0.877 828 D CB 1.424 42.275 40.800 0.084 0.000 1.111 828 D HN 0.449 nan 8.370 nan 0.000 0.478 829 L N 3.934 125.243 121.223 0.143 0.000 2.093 829 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 829 L C 2.211 179.207 176.870 0.209 0.000 1.085 829 L CA 0.764 55.719 54.840 0.192 0.000 0.755 829 L CB -0.407 41.747 42.059 0.158 0.000 0.904 829 L HN 0.470 nan 8.230 nan 0.000 0.435 830 F N 1.053 121.042 119.950 0.065 0.000 2.146 830 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 830 F C 2.544 178.377 175.800 0.054 0.000 1.096 830 F CA 1.520 59.553 58.000 0.056 0.000 1.275 830 F CB -0.079 38.936 39.000 0.026 0.000 1.008 830 F HN 0.019 nan 8.300 nan 0.000 0.480 831 E N 0.602 120.913 120.200 0.185 0.000 2.118 831 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 831 E C 1.376 177.956 176.600 -0.033 0.000 0.992 831 E CA 0.520 56.959 56.400 0.065 0.000 0.804 831 E CB -0.257 29.495 29.700 0.086 0.000 0.741 831 E HN 0.332 nan 8.360 nan 0.000 0.458 835 K N 1.674 122.040 120.400 -0.056 0.000 2.063 835 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 835 K C 1.687 178.255 176.600 -0.053 0.000 1.048 835 K CA 1.875 58.136 56.287 -0.043 0.000 0.928 835 K CB -0.139 32.317 32.500 -0.074 0.000 0.713 835 K HN 0.430 nan 8.250 nan 0.000 0.442 836 V N 1.625 121.482 119.914 -0.096 0.000 2.237 836 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 836 V C 2.180 178.258 176.094 -0.028 0.000 1.046 836 V CA 1.702 63.932 62.300 -0.117 0.000 1.007 836 V CB -0.453 31.275 31.823 -0.158 0.000 0.638 836 V HN 0.284 nan 8.190 nan 0.000 0.445 837 L N 0.055 121.286 121.223 0.014 0.000 2.081 837 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 837 L C 2.341 179.255 176.870 0.074 0.000 1.080 837 L CA 2.016 56.902 54.840 0.076 0.000 0.754 837 L CB -0.760 41.354 42.059 0.091 0.000 0.893 837 L HN 0.438 nan 8.230 nan 0.000 0.433 838 D N -0.001 120.434 120.400 0.058 0.000 2.088 838 D HA -0.271 4.369 4.640 -0.000 0.000 0.191 838 D C 2.283 178.720 176.300 0.229 0.000 0.992 838 D CA 1.741 55.802 54.000 0.102 0.000 0.831 838 D CB -0.087 40.789 40.800 0.128 0.000 0.973 838 D HN 0.415 nan 8.370 nan 0.000 0.447 839 Q N -0.061 119.854 119.800 0.192 0.000 2.170 839 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 839 Q C 1.646 177.786 176.000 0.233 0.000 0.976 839 Q CA 1.350 57.304 55.803 0.253 0.000 0.858 839 Q CB -0.302 28.453 28.738 0.028 0.000 0.907 839 Q HN 0.159 nan 8.270 nan 0.000 0.433 840 N N 1.088 119.873 118.700 0.141 0.000 2.094 840 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 840 N C 1.832 177.470 175.510 0.213 0.000 1.023 840 N CA 1.340 54.505 53.050 0.192 0.000 0.857 840 N CB -0.345 38.278 38.487 0.228 0.000 1.013 840 N HN 0.290 nan 8.380 nan 0.000 0.426 841 L N -0.540 120.765 121.223 0.137 0.000 1.989 841 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 841 L C 2.023 178.886 176.870 -0.011 0.000 1.071 841 L CA 1.148 55.997 54.840 0.015 0.000 0.749 841 L CB -0.473 41.470 42.059 -0.193 0.000 0.890 841 L HN 0.050 nan 8.230 nan 0.000 0.431 842 F N -0.588 119.392 119.950 0.051 0.000 2.091 842 F HA -0.341 4.186 4.527 -0.000 0.000 0.299 842 F C 3.020 178.880 175.800 0.101 0.000 1.103 842 F CA 1.984 60.019 58.000 0.058 0.000 1.228 842 F CB -0.761 38.261 39.000 0.037 0.000 0.984 842 F HN 0.089 nan 8.300 nan 0.000 0.477 843 S N -0.393 115.507 115.700 0.333 0.000 2.353 843 S HA -0.316 4.154 4.470 -0.000 0.000 0.222 843 S C 2.149 176.919 174.600 0.282 0.000 1.035 843 S CA 1.759 60.129 58.200 0.282 0.000 1.025 843 S CB -0.606 62.756 63.200 0.269 0.000 0.902 843 S HN 0.565 nan 8.310 nan 0.000 0.440 844 Q N 0.113 120.066 119.800 0.256 0.000 2.112 844 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 844 Q C 2.056 178.220 176.000 0.272 0.000 0.987 844 Q CA 2.262 58.220 55.803 0.258 0.000 0.858 844 Q CB -0.307 28.563 28.738 0.221 0.000 0.905 844 Q HN 0.532 nan 8.270 nan 0.000 0.420 845 V N 1.208 121.233 119.914 0.185 0.000 2.295 845 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 845 V C 2.008 178.203 176.094 0.170 0.000 1.049 845 V CA 2.139 64.530 62.300 0.150 0.000 1.024 845 V CB -0.802 31.065 31.823 0.074 0.000 0.648 845 V HN 0.500 nan 8.190 nan 0.000 0.447 846 D N -1.152 119.369 120.400 0.200 0.000 2.123 846 D HA -0.272 4.368 4.640 -0.000 0.000 0.196 846 D C 1.857 178.261 176.300 0.175 0.000 0.992 846 D CA 1.603 55.714 54.000 0.185 0.000 0.833 846 D CB -0.247 40.675 40.800 0.203 0.000 0.954 846 D HN 0.579 nan 8.370 nan 0.000 0.455 847 W N 1.022 122.350 121.300 0.048 0.000 2.363 847 W HA -0.056 4.604 4.660 -0.000 0.000 0.296 847 W C 2.115 178.594 176.519 -0.067 0.000 1.212 847 W CA 2.223 59.568 57.345 -0.000 0.000 1.260 847 W CB -0.457 28.989 29.460 -0.023 0.000 1.131 847 W HN 0.027 nan 8.180 nan 0.000 0.530 848 A N 0.392 123.056 122.820 -0.260 0.000 1.930 848 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 848 A C 2.086 179.489 177.584 -0.302 0.000 1.176 848 A CA 1.396 53.020 52.037 -0.689 0.000 0.632 848 A CB -0.839 17.784 19.000 -0.628 0.000 0.819 848 A HN 0.356 nan 8.150 nan 0.000 0.445 849 R N 0.197 120.692 120.500 -0.007 0.000 2.105 849 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 849 R C 0.247 176.577 176.300 0.048 0.000 1.135 849 R CA 1.465 57.639 56.100 0.123 0.000 0.967 849 R CB -0.184 30.185 30.300 0.116 0.000 0.861 849 R HN 0.440 nan 8.270 nan 0.000 0.442 850 N N 0.669 119.337 118.700 -0.053 0.000 2.466 850 N HA 0.006 4.746 4.740 -0.000 0.000 0.251 850 N C -0.917 174.511 175.510 -0.138 0.000 1.164 850 N CA 0.367 53.384 53.050 -0.055 0.000 0.888 850 N CB 1.016 39.486 38.487 -0.030 0.000 1.177 850 N HN 0.048 nan 8.380 nan 0.000 0.498 851 T N 0.279 114.748 114.554 -0.142 0.000 2.807 851 T HA 0.301 4.651 4.350 -0.000 0.000 0.279 851 T C 0.865 175.586 174.700 0.035 0.000 0.993 851 T CA -0.497 61.505 62.100 -0.162 0.000 0.970 851 T CB 1.988 70.599 68.868 -0.429 0.000 0.950 851 T HN -0.146 nan 8.240 nan 0.000 0.441 852 V N 4.362 124.273 119.914 -0.005 0.000 3.803 852 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 852 V C 1.491 177.708 176.094 0.206 0.000 1.111 852 V CA 0.131 62.435 62.300 0.007 0.000 1.189 852 V CB -0.540 31.175 31.823 -0.179 0.000 1.118 852 V HN 0.998 nan 8.190 nan 0.000 0.486 853 F N -1.652 118.350 119.950 0.087 0.000 2.555 853 F HA -0.278 4.249 4.527 -0.000 0.000 0.693 853 F C 1.257 177.217 175.800 0.266 0.000 0.487 853 F CA 1.935 60.024 58.000 0.148 0.000 0.748 853 F CB -1.891 37.199 39.000 0.150 0.000 1.624 853 F HN 0.443 nan 8.300 nan 0.000 0.266 854 F N 0.432 120.511 119.950 0.214 0.000 2.473 854 F HA 0.162 4.689 4.527 0.000 0.000 0.294 854 F C 1.756 177.591 175.800 0.058 0.000 1.103 854 F CA 1.042 59.099 58.000 0.094 0.000 1.442 854 F CB -0.206 38.812 39.000 0.031 0.000 1.097 854 F HN -0.155 nan 8.300 nan 0.000 0.547 855 K N 1.014 121.553 120.400 0.231 0.000 2.968 855 K HA 0.009 4.329 4.320 -0.000 0.000 0.249 855 K C -0.564 176.084 176.600 0.081 0.000 1.062 855 K CA 0.446 56.805 56.287 0.121 0.000 1.215 855 K CB -0.497 32.059 32.500 0.093 0.000 1.097 855 K HN 0.230 nan 8.250 nan 0.000 0.462 856 D N 0.002 120.442 120.400 0.065 0.000 2.602 856 D HA 0.169 4.809 4.640 -0.000 0.000 0.265 856 D C -0.335 175.949 176.300 -0.027 0.000 1.454 856 D CA -0.102 53.917 54.000 0.032 0.000 0.795 856 D CB 0.572 41.412 40.800 0.066 0.000 1.140 856 D HN 0.055 nan 8.370 nan 0.000 0.486 857 L N 0.596 121.768 121.223 -0.084 0.000 2.354 857 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 857 L C 0.173 176.958 176.870 -0.142 0.000 1.008 857 L CA -1.064 53.683 54.840 -0.154 0.000 0.819 857 L CB 2.262 44.130 42.059 -0.319 0.000 1.339 857 L HN -0.340 nan 8.230 nan 0.000 0.420 858 K N 0.791 121.119 120.400 -0.120 0.000 2.295 858 K HA 0.146 4.466 4.320 -0.000 0.000 0.270 858 K C 0.854 177.385 176.600 -0.115 0.000 1.011 858 K CA -0.535 55.698 56.287 -0.090 0.000 0.953 858 K CB 1.488 33.947 32.500 -0.067 0.000 0.956 858 K HN 0.294 nan 8.250 nan 0.000 0.477 859 V N 2.716 122.583 119.914 -0.078 0.000 2.220 859 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 859 V C 1.828 177.878 176.094 -0.074 0.000 1.056 859 V CA 2.153 64.411 62.300 -0.069 0.000 1.016 859 V CB -0.452 31.354 31.823 -0.030 0.000 0.639 859 V HN 0.849 nan 8.190 nan 0.000 0.446 860 D N -0.311 120.058 120.400 -0.051 0.000 2.192 860 D HA -0.272 4.368 4.640 -0.000 0.000 0.189 860 D C 1.852 178.119 176.300 -0.055 0.000 1.007 860 D CA 2.094 56.070 54.000 -0.040 0.000 0.859 860 D CB -0.367 40.413 40.800 -0.033 0.000 0.936 860 D HN 0.484 nan 8.370 nan 0.000 0.447 861 D N 0.955 121.301 120.400 -0.090 0.000 2.104 861 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 861 D C 1.244 177.446 176.300 -0.164 0.000 0.994 861 D CA 0.714 54.645 54.000 -0.115 0.000 0.830 861 D CB -0.127 40.587 40.800 -0.145 0.000 0.959 861 D HN 0.427 nan 8.370 nan 0.000 0.452 865 L N 1.546 122.863 121.223 0.157 0.000 2.049 865 L HA 0.007 4.347 4.340 -0.000 0.000 0.203 865 L C 2.333 179.392 176.870 0.316 0.000 1.074 865 L CA 1.247 56.229 54.840 0.236 0.000 0.749 865 L CB -0.336 41.909 42.059 0.310 0.000 0.907 865 L HN 0.084 nan 8.230 nan 0.000 0.439 866 L N -0.436 120.985 121.223 0.331 0.000 2.042 866 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 866 L C 2.754 179.851 176.870 0.378 0.000 1.076 866 L CA 1.488 56.524 54.840 0.325 0.000 0.749 866 L CB -0.455 41.765 42.059 0.268 0.000 0.893 866 L HN 0.349 nan 8.230 nan 0.000 0.432 867 Q N -1.480 118.509 119.800 0.316 0.000 2.167 867 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 867 Q C 2.075 178.337 176.000 0.436 0.000 0.970 867 Q CA 1.127 57.154 55.803 0.373 0.000 0.855 867 Q CB -0.303 28.559 28.738 0.208 0.000 0.911 867 Q HN 0.569 nan 8.270 nan 0.000 0.438 868 H N 0.409 119.618 119.070 0.233 0.000 2.495 868 H HA -0.015 4.541 4.556 -0.000 0.000 0.287 868 H C 0.495 175.881 175.328 0.098 0.000 1.033 868 H CA 1.570 57.708 56.048 0.150 0.000 1.307 868 H CB 0.552 30.380 29.762 0.110 0.000 1.401 868 H HN 0.254 nan 8.280 nan 0.000 0.555 869 S N -0.421 115.386 115.700 0.178 0.000 2.865 869 S HA 0.031 4.501 4.470 -0.000 0.000 0.240 869 S C 1.197 175.795 174.600 -0.004 0.000 0.795 869 S CA -0.725 57.477 58.200 0.003 0.000 1.073 869 S CB -1.560 61.759 63.200 0.198 0.000 1.393 869 S HN 0.488 nan 8.310 nan 0.000 0.491 870 W N 1.908 123.252 121.300 0.073 0.000 2.418 870 W HA -0.020 4.640 4.660 0.000 0.000 0.292 870 W C 1.724 178.275 176.519 0.054 0.000 1.213 870 W CA 1.038 58.423 57.345 0.065 0.000 1.283 870 W CB -1.689 27.802 29.460 0.051 0.000 1.119 870 W HN 0.607 nan 8.180 nan 0.000 0.542 871 S N 1.007 116.056 115.700 -1.085 0.000 2.356 871 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 871 S C 0.486 174.876 174.600 -0.350 0.000 1.032 871 S CA 1.214 58.853 58.200 -0.935 0.000 1.005 871 S CB -1.041 61.318 63.200 -1.402 0.000 0.867 871 S HN 0.123 nan 8.310 nan 0.000 0.449 875 V N 1.267 121.251 119.914 0.117 0.000 2.220 875 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 875 V C 2.301 178.516 176.094 0.202 0.000 1.049 875 V CA 2.484 64.881 62.300 0.162 0.000 1.003 875 V CB -0.441 31.447 31.823 0.108 0.000 0.634 875 V HN 0.353 nan 8.190 nan 0.000 0.444 876 L N 0.632 121.930 121.223 0.125 0.000 1.997 876 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 876 L C 2.192 179.146 176.870 0.140 0.000 1.074 876 L CA 2.365 57.276 54.840 0.118 0.000 0.763 876 L CB -1.135 41.004 42.059 0.133 0.000 0.890 876 L HN 0.358 nan 8.230 nan 0.000 0.434 877 D N -1.423 119.070 120.400 0.155 0.000 2.149 877 D HA -0.270 4.370 4.640 -0.000 0.000 0.194 877 D C 2.126 178.434 176.300 0.014 0.000 1.001 877 D CA 1.694 55.730 54.000 0.061 0.000 0.849 877 D CB -0.311 40.549 40.800 0.099 0.000 0.939 877 D HN 0.594 nan 8.370 nan 0.000 0.449 878 H N 0.203 119.326 119.070 0.088 0.000 2.428 878 H HA 0.008 4.564 4.556 -0.000 0.000 0.296 878 H C 2.426 177.823 175.328 0.116 0.000 1.062 878 H CA 0.545 56.679 56.048 0.143 0.000 1.350 878 H CB 0.012 29.898 29.762 0.206 0.000 1.403 878 H HN 0.120 nan 8.280 nan 0.000 0.533 879 L N -0.014 121.327 121.223 0.197 0.000 2.012 879 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 879 L C 2.879 179.649 176.870 -0.168 0.000 1.073 879 L CA 1.699 56.538 54.840 -0.003 0.000 0.748 879 L CB -0.780 41.183 42.059 -0.161 0.000 0.891 879 L HN 0.449 nan 8.230 nan 0.000 0.431 880 H N -0.812 118.038 119.070 -0.367 0.000 2.319 880 H HA -0.247 4.309 4.556 -0.000 0.000 0.297 880 H C 2.177 177.094 175.328 -0.685 0.000 1.097 880 H CA 2.148 57.766 56.048 -0.716 0.000 1.285 880 H CB 0.004 28.856 29.762 -1.516 0.000 1.368 880 H HN 0.451 nan 8.280 nan 0.000 0.495 881 H N 0.394 118.980 119.070 -0.806 0.000 2.363 881 H HA -0.051 4.505 4.556 0.000 0.000 0.301 881 H C 2.615 177.690 175.328 -0.421 0.000 1.074 881 H CA 1.161 56.768 56.048 -0.734 0.000 1.354 881 H CB -0.196 29.149 29.762 -0.695 0.000 1.397 881 H HN 0.360 nan 8.280 nan 0.000 0.516 882 R N 0.346 120.700 120.500 -0.243 0.000 2.115 882 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 882 R C 1.609 177.841 176.300 -0.113 0.000 1.111 882 R CA 0.989 57.015 56.100 -0.123 0.000 0.976 882 R CB 0.094 30.386 30.300 -0.013 0.000 0.870 882 R HN 0.091 nan 8.270 nan 0.000 0.445 883 I N -0.920 119.522 120.570 -0.214 0.000 2.628 883 I HA -0.080 4.090 4.170 -0.000 0.000 0.255 883 I C 1.803 177.858 176.117 -0.103 0.000 1.119 883 I CA 1.097 62.282 61.300 -0.191 0.000 1.448 883 I CB -0.356 37.473 38.000 -0.286 0.000 1.133 883 I HN 0.120 nan 8.210 nan 0.000 0.438 884 H N 0.143 119.132 119.070 -0.134 0.000 2.497 884 H HA 0.266 4.822 4.556 -0.000 0.000 0.282 884 H C 0.631 175.859 175.328 -0.167 0.000 1.003 884 H CA 0.667 56.646 56.048 -0.114 0.000 1.307 884 H CB 0.009 29.687 29.762 -0.141 0.000 1.437 884 H HN 0.266 nan 8.280 nan 0.000 0.544 885 N N -0.155 118.498 118.700 -0.078 0.000 2.291 885 N HA 0.118 4.858 4.740 -0.000 0.000 0.244 885 N C 0.815 176.308 175.510 -0.029 0.000 1.216 885 N CA 0.569 53.574 53.050 -0.074 0.000 0.879 885 N CB 1.190 39.659 38.487 -0.030 0.000 1.167 885 N HN 0.328 nan 8.380 nan 0.000 0.515 886 G N 1.225 110.010 108.800 -0.025 0.000 2.296 886 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.282 886 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.282 886 G C 0.109 175.028 174.900 0.031 0.000 1.014 886 G CA -0.027 45.074 45.100 0.002 0.000 0.812 886 G HN 0.387 nan 8.290 nan 0.000 0.508 887 L N 0.926 122.169 121.223 0.033 0.000 2.534 887 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 887 L C -1.049 175.871 176.870 0.083 0.000 1.178 887 L CA -0.573 54.315 54.840 0.081 0.000 0.907 887 L CB 0.219 42.302 42.059 0.039 0.000 1.164 887 L HN 0.047 nan 8.230 nan 0.000 0.482 888 P HA 0.214 nan 4.420 nan 0.000 0.275 888 P C -0.294 177.078 177.300 0.120 0.000 1.266 888 P CA -0.351 62.813 63.100 0.108 0.000 0.793 888 P CB 0.763 32.531 31.700 0.115 0.000 1.074 889 D N -1.409 119.044 120.400 0.089 0.000 2.301 889 D HA 0.043 4.683 4.640 -0.000 0.000 0.206 889 D C 0.408 176.730 176.300 0.036 0.000 0.979 889 D CA 0.973 55.012 54.000 0.065 0.000 0.874 889 D CB 0.470 41.292 40.800 0.037 0.000 0.968 889 D HN 0.506 nan 8.370 nan 0.000 0.510 890 E N -0.769 119.467 120.200 0.059 0.000 2.431 890 E HA 0.639 4.989 4.350 -0.000 0.000 0.268 890 E C -0.714 175.963 176.600 0.129 0.000 0.953 890 E CA -0.767 55.667 56.400 0.056 0.000 0.810 890 E CB 2.322 32.042 29.700 0.034 0.000 1.369 890 E HN -0.289 nan 8.360 nan 0.000 0.440 891 T N 0.850 115.497 114.554 0.154 0.000 3.393 891 T HA 0.069 4.419 4.350 -0.000 0.000 0.359 891 T C -1.394 173.404 174.700 0.163 0.000 1.380 891 T CA -0.667 61.548 62.100 0.191 0.000 1.132 891 T CB 1.477 70.534 68.868 0.314 0.000 1.284 891 T HN 0.239 nan 8.240 nan 0.000 0.477 892 Q N 2.629 122.500 119.800 0.118 0.000 2.392 892 Q HA 0.302 4.642 4.340 -0.000 0.000 0.262 892 Q C 0.641 176.706 176.000 0.107 0.000 1.003 892 Q CA 0.021 55.880 55.803 0.093 0.000 0.888 892 Q CB 1.079 29.855 28.738 0.063 0.000 1.260 892 Q HN 0.641 nan 8.270 nan 0.000 0.435 893 L N 1.960 123.240 121.223 0.095 0.000 2.693 893 L HA 0.069 4.409 4.340 -0.000 0.000 0.235 893 L C -0.282 176.632 176.870 0.072 0.000 1.127 893 L CA 0.069 54.964 54.840 0.091 0.000 0.914 893 L CB 0.306 42.420 42.059 0.091 0.000 1.193 893 L HN 0.664 nan 8.230 nan 0.000 0.502 894 N N 1.425 120.162 118.700 0.062 0.000 2.815 894 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 894 N C -0.245 175.297 175.510 0.054 0.000 1.110 894 N CA 0.700 53.784 53.050 0.057 0.000 0.699 894 N CB -1.536 36.993 38.487 0.070 0.000 1.040 894 N HN 0.334 nan 8.380 nan 0.000 0.555 895 N N -1.452 117.275 118.700 0.046 0.000 2.278 895 N HA 0.222 4.962 4.740 -0.000 0.000 0.239 895 N C 0.840 176.372 175.510 0.036 0.000 1.411 895 N CA 0.505 53.576 53.050 0.035 0.000 0.908 895 N CB 0.122 38.632 38.487 0.039 0.000 1.307 895 N HN 0.316 nan 8.380 nan 0.000 0.522 896 G N 0.652 109.474 108.800 0.037 0.000 2.327 896 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.297 896 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.297 896 G C 0.181 175.105 174.900 0.040 0.000 0.994 896 G CA 0.928 46.049 45.100 0.034 0.000 0.735 896 G HN 0.429 nan 8.290 nan 0.000 0.518 897 Q N -0.862 118.969 119.800 0.052 0.000 2.256 897 Q HA 0.548 4.888 4.340 -0.000 0.000 0.257 897 Q C -0.368 175.683 176.000 0.085 0.000 0.936 897 Q CA -0.742 55.098 55.803 0.062 0.000 0.903 897 Q CB 2.069 30.846 28.738 0.066 0.000 1.263 897 Q HN 0.090 nan 8.270 nan 0.000 0.440 898 V N 4.205 124.165 119.914 0.077 0.000 2.383 898 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 898 V C -0.599 175.559 176.094 0.106 0.000 1.036 898 V CA -0.420 61.931 62.300 0.085 0.000 0.889 898 V CB 0.551 32.398 31.823 0.040 0.000 0.985 898 V HN 0.594 nan 8.190 nan 0.000 0.459 899 F N 5.892 125.853 119.950 0.018 0.000 2.390 899 F HA 0.363 4.890 4.527 -0.000 0.000 0.361 899 F C 0.704 176.504 175.800 0.000 0.000 1.124 899 F CA -0.592 57.409 58.000 0.001 0.000 1.149 899 F CB 0.577 39.568 39.000 -0.015 0.000 1.160 899 F HN 0.545 nan 8.300 nan 0.000 0.501 900 N N 7.761 125.980 118.700 -0.802 0.000 2.427 900 N HA 0.063 4.803 4.740 -0.000 0.000 0.269 900 N C -0.254 174.798 175.510 -0.764 0.000 1.235 900 N CA 0.096 52.789 53.050 -0.595 0.000 0.934 900 N CB 0.345 38.568 38.487 -0.440 0.000 1.121 900 N HN 0.736 nan 8.380 nan 0.000 0.480 904 L N 3.478 124.406 121.223 -0.491 0.000 2.713 904 L HA 0.397 4.737 4.340 -0.000 0.000 0.245 904 L C 1.584 178.209 176.870 -0.408 0.000 1.169 904 L CA 0.919 55.516 54.840 -0.404 0.000 0.962 904 L CB -0.414 41.421 42.059 -0.374 0.000 1.161 904 L HN 0.524 nan 8.230 nan 0.000 0.427 905 G N -0.959 107.580 108.800 -0.436 0.000 2.708 905 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.210 905 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.210 905 G C 1.083 175.847 174.900 -0.227 0.000 1.141 905 G CA -0.030 44.853 45.100 -0.362 0.000 0.788 905 G HN 0.437 nan 8.290 nan 0.000 0.531 906 L N -1.366 119.731 121.223 -0.211 0.000 3.865 906 L HA -0.168 4.172 4.340 -0.000 0.000 0.408 906 L C 0.804 177.573 176.870 -0.168 0.000 1.209 906 L CA 0.043 54.810 54.840 -0.122 0.000 0.940 906 L CB -1.524 40.503 42.059 -0.054 0.000 1.971 906 L HN 0.361 nan 8.230 nan 0.000 0.899 907 L N 0.451 121.533 121.223 -0.235 0.000 3.713 907 L HA -0.159 4.181 4.340 -0.000 0.000 0.499 907 L C 0.869 177.311 176.870 -0.712 0.000 1.281 907 L CA 1.489 56.116 54.840 -0.354 0.000 0.796 907 L CB -1.123 40.834 42.059 -0.168 0.000 1.535 907 L HN 0.441 nan 8.230 nan 0.000 0.851 908 G N 0.724 109.304 108.800 -0.366 0.000 4.543 908 G HA2 0.464 4.424 3.960 -0.000 0.000 0.286 908 G HA3 0.464 4.424 3.960 -0.000 0.000 0.286 908 G C 0.195 175.003 174.900 -0.154 0.000 1.112 908 G CA 0.126 45.090 45.100 -0.228 0.000 0.870 908 G HN 0.457 nan 8.290 nan 0.000 0.540 909 V N 1.271 121.076 119.914 -0.182 0.000 3.031 909 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 909 V C -1.169 174.877 176.094 -0.079 0.000 1.851 909 V CA -0.164 62.062 62.300 -0.123 0.000 1.678 909 V CB -0.087 31.686 31.823 -0.084 0.000 0.915 909 V HN 0.501 nan 8.190 nan 0.000 0.523 910 P HA -0.100 nan 4.420 nan 0.000 0.227 910 P C -0.028 177.264 177.300 -0.014 0.000 1.036 910 P CA 0.916 63.999 63.100 -0.027 0.000 1.080 910 P CB 0.035 31.723 31.700 -0.020 0.000 1.046 911 Q N 1.678 121.472 119.800 -0.009 0.000 1.818 911 Q HA 0.203 4.543 4.340 -0.000 0.000 0.183 911 Q C 1.156 177.154 176.000 -0.003 0.000 0.734 911 Q CA -0.154 55.644 55.803 -0.008 0.000 0.833 911 Q CB 0.585 29.315 28.738 -0.013 0.000 1.217 911 Q HN 0.395 nan 8.270 nan 0.000 0.401 912 L N -0.599 120.632 121.223 0.013 0.000 2.953 912 L HA 0.262 4.602 4.340 -0.000 0.000 0.258 912 L C 1.956 178.903 176.870 0.129 0.000 1.100 912 L CA 0.759 55.640 54.840 0.068 0.000 0.971 912 L CB 0.194 42.265 42.059 0.020 0.000 1.474 912 L HN 0.251 nan 8.230 nan 0.000 0.540 913 G N 0.914 109.745 108.800 0.051 0.000 2.556 913 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 913 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 913 G C 0.966 175.965 174.900 0.165 0.000 1.156 913 G CA 1.555 46.699 45.100 0.073 0.000 0.766 913 G HN 0.283 nan 8.290 nan 0.000 0.583 914 D N -0.797 119.684 120.400 0.135 0.000 2.097 914 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 914 D C 2.005 178.406 176.300 0.168 0.000 0.984 914 D CA 0.839 54.918 54.000 0.131 0.000 0.826 914 D CB -0.473 40.385 40.800 0.096 0.000 0.973 914 D HN 0.352 nan 8.370 nan 0.000 0.460 915 Y N 0.781 121.116 120.300 0.058 0.000 2.097 915 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 915 Y C 2.212 178.144 175.900 0.052 0.000 1.152 915 Y CA 1.324 59.448 58.100 0.040 0.000 1.136 915 Y CB -0.830 37.654 38.460 0.039 0.000 0.975 915 Y HN -0.036 nan 8.280 nan 0.000 0.498 916 F N 0.979 120.930 119.950 0.001 0.000 2.161 916 F HA -0.271 4.256 4.527 0.000 0.000 0.300 916 F C 2.108 177.845 175.800 -0.105 0.000 1.089 916 F CA 2.105 60.054 58.000 -0.085 0.000 1.282 916 F CB -0.494 38.501 39.000 -0.010 0.000 1.010 916 F HN 0.082 nan 8.300 nan 0.000 0.485 917 N N 0.434 119.196 118.700 0.103 0.000 2.171 917 N HA -0.182 4.557 4.740 -0.000 0.000 0.184 917 N C 1.931 177.358 175.510 -0.137 0.000 1.021 917 N CA 1.294 54.342 53.050 -0.004 0.000 0.854 917 N CB -0.497 38.041 38.487 0.086 0.000 0.994 917 N HN 0.512 nan 8.380 nan 0.000 0.426 918 E N 0.797 120.923 120.200 -0.122 0.000 2.085 918 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 918 E C 1.734 178.174 176.600 -0.267 0.000 0.994 918 E CA 1.104 57.410 56.400 -0.157 0.000 0.801 918 E CB 0.084 29.708 29.700 -0.128 0.000 0.743 918 E HN 0.273 nan 8.360 nan 0.000 0.453 919 L N -0.451 120.527 121.223 -0.409 0.000 2.341 919 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 919 L C 2.372 178.977 176.870 -0.442 0.000 1.115 919 L CA 1.020 55.599 54.840 -0.435 0.000 0.820 919 L CB -0.654 41.100 42.059 -0.508 0.000 0.944 919 L HN -0.005 nan 8.230 nan 0.000 0.452 920 Q N 0.681 120.178 119.800 -0.505 0.000 2.124 920 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 920 Q C 1.729 177.562 176.000 -0.278 0.000 0.977 920 Q CA 1.662 57.193 55.803 -0.453 0.000 0.850 920 Q CB -0.020 28.468 28.738 -0.418 0.000 0.901 920 Q HN 0.663 nan 8.270 nan 0.000 0.429 921 N N 0.403 118.973 118.700 -0.217 0.000 2.171 921 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 921 N C 1.519 176.947 175.510 -0.138 0.000 1.021 921 N CA 0.928 53.894 53.050 -0.141 0.000 0.854 921 N CB -0.058 38.368 38.487 -0.102 0.000 0.994 921 N HN 0.234 nan 8.380 nan 0.000 0.426 922 K N 1.045 121.342 120.400 -0.171 0.000 2.044 922 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 922 K C 2.036 178.545 176.600 -0.152 0.000 1.049 922 K CA 0.779 56.975 56.287 -0.151 0.000 0.927 922 K CB -0.352 32.039 32.500 -0.182 0.000 0.713 922 K HN 0.120 nan 8.250 nan 0.000 0.443 923 L N 0.986 122.076 121.223 -0.222 0.000 2.362 923 L HA -0.201 4.139 4.340 -0.000 0.000 0.219 923 L C 2.273 179.077 176.870 -0.110 0.000 1.134 923 L CA 1.104 55.787 54.840 -0.261 0.000 0.807 923 L CB 0.037 41.806 42.059 -0.483 0.000 0.927 923 L HN 0.227 nan 8.230 nan 0.000 0.447 924 Q N -1.092 118.660 119.800 -0.080 0.000 2.259 924 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 924 Q C 1.493 177.497 176.000 0.007 0.000 0.938 924 Q CA 0.962 56.764 55.803 -0.003 0.000 0.872 924 Q CB 0.320 29.045 28.738 -0.021 0.000 0.971 924 Q HN 0.425 nan 8.270 nan 0.000 0.494 925 D N 0.444 120.830 120.400 -0.024 0.000 2.264 925 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 925 D C 1.464 177.760 176.300 -0.007 0.000 0.966 925 D CA 0.873 54.865 54.000 -0.012 0.000 0.864 925 D CB 0.247 41.031 40.800 -0.027 0.000 0.933 925 D HN 0.275 nan 8.370 nan 0.000 0.499 926 L N -0.042 121.168 121.223 -0.022 0.000 2.509 926 L HA 0.054 4.394 4.340 -0.000 0.000 0.222 926 L C 0.391 177.233 176.870 -0.046 0.000 1.123 926 L CA 0.254 55.077 54.840 -0.030 0.000 0.856 926 L CB 0.001 42.032 42.059 -0.046 0.000 0.985 926 L HN -0.055 nan 8.230 nan 0.000 0.456 927 K N -0.129 120.277 120.400 0.009 0.000 3.200 927 K HA -0.213 4.107 4.320 -0.000 0.000 0.272 927 K C -0.050 176.553 176.600 0.005 0.000 1.150 927 K CA 0.080 56.374 56.287 0.012 0.000 0.801 927 K CB -2.049 30.432 32.500 -0.032 0.000 1.269 927 K HN 0.060 nan 8.250 nan 0.000 0.500 928 F N 2.604 122.518 119.950 -0.059 0.000 2.604 928 F HA -0.096 4.431 4.527 -0.000 0.000 0.390 928 F C 0.890 176.790 175.800 0.166 0.000 1.053 928 F CA 0.462 58.474 58.000 0.019 0.000 1.256 928 F CB 0.298 39.306 39.000 0.014 0.000 0.996 928 F HN 0.339 nan 8.300 nan 0.000 0.564 932 D N 0.684 121.153 120.400 0.114 0.000 2.123 932 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 932 D C 1.896 178.304 176.300 0.180 0.000 0.992 932 D CA 1.402 55.524 54.000 0.202 0.000 0.833 932 D CB -0.205 40.758 40.800 0.270 0.000 0.954 932 D HN 0.373 nan 8.370 nan 0.000 0.455 933 Y N 2.578 122.762 120.300 -0.193 0.000 2.097 933 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 933 Y C 2.247 178.089 175.900 -0.097 0.000 1.152 933 Y CA 1.627 59.645 58.100 -0.137 0.000 1.136 933 Y CB -0.676 37.484 38.460 -0.500 0.000 0.975 933 Y HN -0.079 nan 8.280 nan 0.000 0.498 934 V N -1.364 118.250 119.914 -0.500 0.000 2.490 934 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 934 V C 1.780 177.802 176.094 -0.120 0.000 1.061 934 V CA 0.377 62.387 62.300 -0.483 0.000 1.064 934 V CB -2.026 29.705 31.823 -0.154 0.000 0.670 934 V HN 0.401 nan 8.190 nan 0.000 0.461 938 F N 2.240 122.163 119.950 -0.044 0.000 2.163 938 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 938 F C 2.022 177.836 175.800 0.024 0.000 1.094 938 F CA 1.145 59.150 58.000 0.008 0.000 1.290 938 F CB 0.050 38.995 39.000 -0.092 0.000 1.017 938 F HN -0.041 nan 8.300 nan 0.000 0.483 939 L N -0.321 120.994 121.223 0.153 0.000 2.046 939 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 939 L C 2.298 179.258 176.870 0.149 0.000 1.077 939 L CA 1.285 56.153 54.840 0.046 0.000 0.747 939 L CB -0.743 41.288 42.059 -0.047 0.000 0.896 939 L HN 0.147 nan 8.230 nan 0.000 0.432 940 I N -0.506 120.127 120.570 0.104 0.000 2.163 940 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 940 I C 2.493 178.699 176.117 0.149 0.000 1.085 940 I CA 1.173 62.541 61.300 0.113 0.000 1.347 940 I CB -0.193 37.849 38.000 0.070 0.000 1.044 940 I HN 0.218 nan 8.210 nan 0.000 0.408 941 L N 0.711 122.012 121.223 0.130 0.000 2.005 941 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 941 L C 1.236 178.237 176.870 0.218 0.000 1.072 941 L CA 1.748 56.680 54.840 0.154 0.000 0.744 941 L CB -0.424 41.666 42.059 0.051 0.000 0.895 941 L HN 0.082 nan 8.230 nan 0.000 0.433 942 L N 1.801 123.176 121.223 0.255 0.000 2.391 942 L HA 0.151 4.491 4.340 -0.000 0.000 0.249 942 L C -0.151 176.861 176.870 0.237 0.000 1.308 942 L CA -0.012 54.984 54.840 0.261 0.000 1.209 942 L CB -0.972 41.249 42.059 0.270 0.000 1.401 942 L HN 0.255 nan 8.230 nan 0.000 0.416 943 N N 3.052 121.828 118.700 0.127 0.000 2.621 943 N HA 0.216 4.956 4.740 -0.000 0.000 0.237 943 N C -1.510 173.945 175.510 -0.091 0.000 0.997 943 N CA -2.135 50.921 53.050 0.011 0.000 0.918 943 N CB 1.535 40.009 38.487 -0.022 0.000 1.122 943 N HN 0.044 nan 8.380 nan 0.000 0.510 944 P HA -0.247 nan 4.420 nan 0.000 0.214 944 P C 1.239 178.462 177.300 -0.128 0.000 1.169 944 P CA 1.655 64.686 63.100 -0.114 0.000 0.908 944 P CB -0.070 31.550 31.700 -0.134 0.000 0.791 945 S N -0.615 114.996 115.700 -0.148 0.000 2.478 945 S HA -0.112 4.358 4.470 -0.000 0.000 0.256 945 S C 0.994 175.496 174.600 -0.163 0.000 1.003 945 S CA 0.521 58.638 58.200 -0.137 0.000 0.976 945 S CB -1.663 61.456 63.200 -0.136 0.000 0.751 945 S HN -0.008 nan 8.310 nan 0.000 0.513 946 V N 2.656 122.435 119.914 -0.226 0.000 2.763 946 V HA 0.104 4.224 4.120 -0.000 0.000 0.306 946 V C 1.164 177.191 176.094 -0.111 0.000 1.059 946 V CA -0.073 62.069 62.300 -0.262 0.000 1.138 946 V CB 0.181 31.830 31.823 -0.290 0.000 0.940 946 V HN 0.476 nan 8.190 nan 0.000 0.489 947 R N 2.989 123.456 120.500 -0.054 0.000 2.537 947 R HA 0.343 4.683 4.340 -0.000 0.000 0.280 947 R C 1.211 177.501 176.300 -0.017 0.000 1.058 947 R CA 0.853 56.940 56.100 -0.023 0.000 1.057 947 R CB 0.371 30.673 30.300 0.004 0.000 0.973 947 R HN 1.155 nan 8.270 nan 0.000 0.438 948 G N 2.924 111.711 108.800 -0.021 0.000 2.176 948 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 948 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 948 G C -0.189 174.695 174.900 -0.026 0.000 1.024 948 G CA -0.228 44.860 45.100 -0.020 0.000 0.755 948 G HN 0.403 nan 8.290 nan 0.000 0.507 949 I N -0.036 120.512 120.570 -0.037 0.000 2.396 949 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 949 I C 1.675 177.766 176.117 -0.044 0.000 0.999 949 I CA -0.354 60.919 61.300 -0.044 0.000 1.310 949 I CB 1.656 39.623 38.000 -0.055 0.000 1.404 949 I HN -0.058 nan 8.210 nan 0.000 0.496 950 V N 4.556 124.442 119.914 -0.045 0.000 2.278 950 V HA -0.105 4.015 4.120 -0.000 0.000 0.238 950 V C 1.372 177.439 176.094 -0.045 0.000 1.039 950 V CA 1.121 63.396 62.300 -0.041 0.000 1.017 950 V CB -0.579 31.220 31.823 -0.039 0.000 0.657 950 V HN 0.856 nan 8.190 nan 0.000 0.462 951 N N 0.464 119.132 118.700 -0.054 0.000 2.926 951 N HA -0.025 4.715 4.740 -0.000 0.000 0.284 951 N C 1.575 177.050 175.510 -0.058 0.000 1.303 951 N CA -0.253 52.764 53.050 -0.054 0.000 1.062 951 N CB -0.073 38.377 38.487 -0.062 0.000 1.389 951 N HN 0.257 nan 8.380 nan 0.000 0.538 952 R N 0.320 120.788 120.500 -0.054 0.000 2.140 952 R HA -0.207 4.133 4.340 -0.000 0.000 0.250 952 R C 1.685 177.950 176.300 -0.058 0.000 1.150 952 R CA 1.272 57.337 56.100 -0.057 0.000 0.966 952 R CB -0.061 30.208 30.300 -0.052 0.000 0.869 952 R HN 0.339 nan 8.270 nan 0.000 0.445 953 K N -0.004 120.367 120.400 -0.049 0.000 1.988 953 K HA -0.156 4.164 4.320 -0.000 0.000 0.221 953 K C 2.160 178.723 176.600 -0.061 0.000 1.053 953 K CA 2.136 58.396 56.287 -0.046 0.000 0.959 953 K CB -1.096 31.384 32.500 -0.034 0.000 0.728 953 K HN 0.214 nan 8.250 nan 0.000 0.447 954 T N 2.018 116.532 114.554 -0.067 0.000 2.649 954 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 954 T C 2.136 176.744 174.700 -0.153 0.000 1.036 954 T CA 1.872 63.913 62.100 -0.098 0.000 1.157 954 T CB -0.475 68.343 68.868 -0.083 0.000 0.861 954 T HN -0.033 nan 8.240 nan 0.000 0.445 955 V N 2.035 121.881 119.914 -0.113 0.000 2.216 955 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 955 V C 2.848 178.891 176.094 -0.084 0.000 1.044 955 V CA 2.256 64.497 62.300 -0.098 0.000 0.995 955 V CB -1.213 30.578 31.823 -0.053 0.000 0.633 955 V HN 0.718 nan 8.190 nan 0.000 0.446 956 S N -0.086 115.573 115.700 -0.069 0.000 2.380 956 S HA -0.323 4.147 4.470 -0.000 0.000 0.229 956 S C 1.748 176.345 174.600 -0.005 0.000 1.043 956 S CA 2.061 60.230 58.200 -0.051 0.000 1.038 956 S CB -0.730 62.428 63.200 -0.069 0.000 0.872 956 S HN 0.720 nan 8.310 nan 0.000 0.456 957 E N 1.636 121.808 120.200 -0.047 0.000 2.013 957 E HA -0.113 4.237 4.350 -0.000 0.000 0.202 957 E C 2.477 179.043 176.600 -0.057 0.000 1.018 957 E CA 1.106 57.485 56.400 -0.034 0.000 0.834 957 E CB -1.095 28.574 29.700 -0.053 0.000 0.770 957 E HN 0.662 nan 8.360 nan 0.000 0.459 958 G N 1.498 110.119 108.800 -0.298 0.000 2.574 958 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.220 958 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.220 958 G C 1.422 176.257 174.900 -0.107 0.000 1.173 958 G CA 1.603 46.285 45.100 -0.697 0.000 0.772 958 G HN 0.350 nan 8.290 nan 0.000 0.585 959 H N 1.612 120.613 119.070 -0.115 0.000 2.290 959 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 959 H C 2.093 177.472 175.328 0.085 0.000 1.087 959 H CA 1.992 58.063 56.048 0.037 0.000 1.291 959 H CB -0.327 29.449 29.762 0.022 0.000 1.369 959 H HN 0.277 nan 8.280 nan 0.000 0.492 960 D N 0.393 120.966 120.400 0.289 0.000 2.144 960 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 960 D C 2.043 178.431 176.300 0.148 0.000 0.984 960 D CA 0.565 54.702 54.000 0.227 0.000 0.834 960 D CB -0.276 40.625 40.800 0.168 0.000 0.955 960 D HN 0.493 nan 8.370 nan 0.000 0.465 961 N N 0.652 119.441 118.700 0.150 0.000 2.080 961 N HA -0.102 4.638 4.740 -0.000 0.000 0.189 961 N C 2.136 177.746 175.510 0.167 0.000 1.036 961 N CA 0.711 53.858 53.050 0.162 0.000 0.846 961 N CB -0.299 38.329 38.487 0.234 0.000 1.015 961 N HN 0.075 nan 8.380 nan 0.000 0.423 962 V N 2.027 122.066 119.914 0.209 0.000 2.287 962 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 962 V C 2.692 178.879 176.094 0.154 0.000 1.053 962 V CA 1.652 64.066 62.300 0.190 0.000 1.027 962 V CB -0.724 31.190 31.823 0.152 0.000 0.646 962 V HN 0.366 nan 8.190 nan 0.000 0.447 963 Q N -0.393 119.467 119.800 0.100 0.000 2.096 963 Q HA -0.289 4.051 4.340 -0.000 0.000 0.208 963 Q C 2.238 178.369 176.000 0.217 0.000 0.993 963 Q CA 2.366 58.272 55.803 0.173 0.000 0.862 963 Q CB -0.261 28.562 28.738 0.143 0.000 0.915 963 Q HN 0.673 nan 8.270 nan 0.000 0.416 964 A N 0.430 123.324 122.820 0.124 0.000 1.872 964 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 964 A C 2.293 179.903 177.584 0.043 0.000 1.187 964 A CA 1.462 53.523 52.037 0.041 0.000 0.614 964 A CB -0.991 18.030 19.000 0.034 0.000 0.826 964 A HN 0.543 nan 8.150 nan 0.000 0.442 965 A N -0.231 122.637 122.820 0.081 0.000 1.927 965 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 965 A C 2.140 179.805 177.584 0.135 0.000 1.185 965 A CA 2.013 54.095 52.037 0.076 0.000 0.639 965 A CB -0.721 18.318 19.000 0.064 0.000 0.820 965 A HN 0.743 nan 8.150 nan 0.000 0.451 966 L N -0.711 120.633 121.223 0.203 0.000 2.017 966 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 966 L C 2.269 179.321 176.870 0.304 0.000 1.073 966 L CA 2.323 57.353 54.840 0.317 0.000 0.745 966 L CB -0.855 41.444 42.059 0.401 0.000 0.894 966 L HN 0.387 nan 8.230 nan 0.000 0.432 967 L N -0.022 121.239 121.223 0.063 0.000 2.012 967 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 967 L C 2.208 179.016 176.870 -0.103 0.000 1.073 967 L CA 2.382 56.995 54.840 -0.380 0.000 0.748 967 L CB -1.204 40.286 42.059 -0.948 0.000 0.891 967 L HN 0.558 nan 8.230 nan 0.000 0.431 968 D N -1.875 118.508 120.400 -0.029 0.000 2.116 968 D HA -0.341 4.299 4.640 -0.000 0.000 0.193 968 D C 2.147 178.517 176.300 0.116 0.000 0.998 968 D CA 1.783 55.798 54.000 0.025 0.000 0.836 968 D CB -0.395 40.427 40.800 0.036 0.000 0.951 968 D HN 0.511 nan 8.370 nan 0.000 0.449 969 Y N 1.002 121.330 120.300 0.047 0.000 2.145 969 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 969 Y C 2.575 178.567 175.900 0.154 0.000 1.145 969 Y CA 2.619 60.776 58.100 0.094 0.000 1.148 969 Y CB -1.177 37.354 38.460 0.119 0.000 0.981 969 Y HN 0.196 nan 8.280 nan 0.000 0.507 970 T N -1.296 113.326 114.554 0.114 0.000 2.720 970 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 970 T C 2.089 176.814 174.700 0.043 0.000 1.037 970 T CA 1.932 64.074 62.100 0.071 0.000 1.144 970 T CB -1.005 67.966 68.868 0.173 0.000 0.864 970 T HN 0.402 nan 8.240 nan 0.000 0.444 971 L N 0.709 121.944 121.223 0.019 0.000 2.027 971 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 971 L C 3.203 180.062 176.870 -0.019 0.000 1.074 971 L CA 1.672 56.511 54.840 -0.002 0.000 0.745 971 L CB -0.887 41.158 42.059 -0.024 0.000 0.898 971 L HN 0.346 nan 8.230 nan 0.000 0.433 972 T N -1.747 112.794 114.554 -0.022 0.000 2.896 972 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 972 T C 1.742 176.382 174.700 -0.100 0.000 1.050 972 T CA 1.191 63.269 62.100 -0.037 0.000 1.140 972 T CB -0.142 68.727 68.868 0.002 0.000 0.877 972 T HN 0.381 nan 8.240 nan 0.000 0.457 973 C N -0.361 118.827 119.300 -0.187 0.000 2.865 973 C HA 0.315 4.775 4.460 -0.000 0.000 0.280 973 C C 0.687 175.330 174.990 -0.578 0.000 1.255 973 C CA -0.697 58.091 59.018 -0.384 0.000 1.705 973 C CB -0.806 26.614 27.740 -0.534 0.000 2.080 973 C HN 0.513 nan 8.230 nan 0.000 0.591 974 Y N 1.034 121.206 120.300 -0.212 0.000 2.578 974 Y HA 0.229 4.779 4.550 -0.000 0.000 0.317 974 Y C -1.259 174.597 175.900 -0.074 0.000 0.940 974 Y CA -1.742 56.278 58.100 -0.133 0.000 1.174 974 Y CB -0.037 38.342 38.460 -0.135 0.000 1.198 974 Y HN 0.202 nan 8.280 nan 0.000 0.597 975 P HA -0.222 nan 4.420 nan 0.000 0.217 975 P C 1.553 178.868 177.300 0.024 0.000 1.148 975 P CA 1.940 65.045 63.100 0.009 0.000 0.828 975 P CB 0.284 31.969 31.700 -0.024 0.000 0.783 976 S N -0.887 114.827 115.700 0.023 0.000 2.481 976 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 976 S C 1.073 175.704 174.600 0.053 0.000 0.996 976 S CA 0.172 58.389 58.200 0.029 0.000 0.942 976 S CB -1.169 62.042 63.200 0.019 0.000 0.768 976 S HN -0.038 nan 8.310 nan 0.000 0.520 977 V N 4.021 123.987 119.914 0.086 0.000 2.222 977 V HA 0.261 4.381 4.120 -0.000 0.000 0.253 977 V C -0.349 175.784 176.094 0.065 0.000 1.210 977 V CA -0.989 61.361 62.300 0.083 0.000 1.079 977 V CB -0.896 30.994 31.823 0.112 0.000 1.265 977 V HN 0.367 nan 8.190 nan 0.000 0.494 978 N N 3.264 121.993 118.700 0.048 0.000 2.412 978 N HA -0.001 4.739 4.740 -0.000 0.000 0.258 978 N C 0.694 176.234 175.510 0.049 0.000 1.236 978 N CA 0.452 53.529 53.050 0.044 0.000 0.882 978 N CB 0.105 38.612 38.487 0.032 0.000 1.066 978 N HN 0.665 nan 8.380 nan 0.000 0.465 979 D N -0.274 120.164 120.400 0.063 0.000 2.911 979 D HA -0.198 4.442 4.640 -0.000 0.000 0.227 979 D C 1.090 177.442 176.300 0.087 0.000 1.164 979 D CA 0.912 54.960 54.000 0.081 0.000 0.782 979 D CB -0.535 40.299 40.800 0.057 0.000 1.094 979 D HN 0.658 nan 8.370 nan 0.000 0.425 980 K N -0.873 119.582 120.400 0.091 0.000 2.032 980 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 980 K C 2.021 178.687 176.600 0.110 0.000 1.048 980 K CA 1.543 57.873 56.287 0.071 0.000 0.927 980 K CB -0.308 32.224 32.500 0.054 0.000 0.712 980 K HN 0.314 nan 8.250 nan 0.000 0.441 981 F N 1.984 121.945 119.950 0.018 0.000 2.043 981 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 981 F C 2.266 178.082 175.800 0.026 0.000 1.121 981 F CA 1.852 59.871 58.000 0.033 0.000 1.199 981 F CB -0.227 38.799 39.000 0.042 0.000 0.968 981 F HN 0.003 nan 8.300 nan 0.000 0.478 982 R N -0.105 120.441 120.500 0.077 0.000 2.083 982 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 982 R C 2.571 178.808 176.300 -0.105 0.000 1.137 982 R CA 1.367 57.440 56.100 -0.046 0.000 0.951 982 R CB -1.480 28.856 30.300 0.059 0.000 0.851 982 R HN 0.512 nan 8.270 nan 0.000 0.434 983 G N 1.367 110.134 108.800 -0.054 0.000 2.440 983 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 983 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 983 G C 1.478 176.309 174.900 -0.115 0.000 1.154 983 G CA 0.559 45.617 45.100 -0.071 0.000 0.767 983 G HN 0.107 nan 8.290 nan 0.000 0.552 984 L N 0.013 121.159 121.223 -0.128 0.000 1.961 984 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 984 L C 3.072 179.832 176.870 -0.184 0.000 1.072 984 L CA 0.990 55.746 54.840 -0.141 0.000 0.749 984 L CB -0.702 41.304 42.059 -0.088 0.000 0.889 984 L HN 0.110 nan 8.230 nan 0.000 0.432 985 V N 0.280 120.019 119.914 -0.292 0.000 2.324 985 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 985 V C 2.084 178.086 176.094 -0.152 0.000 1.060 985 V CA 1.903 64.047 62.300 -0.261 0.000 1.042 985 V CB -0.857 30.730 31.823 -0.393 0.000 0.650 985 V HN 0.518 nan 8.190 nan 0.000 0.450 986 N N -0.048 118.568 118.700 -0.139 0.000 2.513 986 N HA -0.103 4.637 4.740 -0.000 0.000 0.187 986 N C 1.436 176.896 175.510 -0.082 0.000 1.056 986 N CA 1.058 54.055 53.050 -0.088 0.000 0.907 986 N CB -0.184 38.258 38.487 -0.075 0.000 0.954 986 N HN 0.384 nan 8.380 nan 0.000 0.445 987 I N 0.445 120.948 120.570 -0.111 0.000 3.030 987 I HA -0.020 4.150 4.170 -0.000 0.000 0.270 987 I C 2.060 178.128 176.117 -0.081 0.000 1.211 987 I CA 0.256 61.483 61.300 -0.123 0.000 1.479 987 I CB -0.696 37.188 38.000 -0.193 0.000 1.105 987 I HN 0.078 nan 8.210 nan 0.000 0.447 988 L N 1.286 122.475 121.223 -0.057 0.000 1.997 988 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 988 L C -0.144 176.750 176.870 0.040 0.000 1.074 988 L CA 2.137 56.972 54.840 -0.008 0.000 0.763 988 L CB -2.184 39.876 42.059 0.001 0.000 0.890 988 L HN 0.192 nan 8.230 nan 0.000 0.434 989 P HA -0.154 nan 4.420 nan 0.000 0.216 989 P C 1.294 178.669 177.300 0.124 0.000 1.153 989 P CA 1.239 64.386 63.100 0.077 0.000 0.848 989 P CB 0.005 31.727 31.700 0.036 0.000 0.787 990 E N -0.605 119.641 120.200 0.077 0.000 2.077 990 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 990 E C 1.970 178.653 176.600 0.139 0.000 0.989 990 E CA 0.963 57.436 56.400 0.122 0.000 0.800 990 E CB -0.544 29.144 29.700 -0.020 0.000 0.746 990 E HN 0.165 nan 8.360 nan 0.000 0.452 991 I N 0.904 121.503 120.570 0.048 0.000 2.179 991 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 991 I C 2.440 178.605 176.117 0.081 0.000 1.088 991 I CA 1.582 62.909 61.300 0.046 0.000 1.357 991 I CB -1.264 36.740 38.000 0.007 0.000 1.051 991 I HN 0.187 nan 8.210 nan 0.000 0.409 992 H N 1.258 120.336 119.070 0.014 0.000 2.289 992 H HA -0.048 4.508 4.556 -0.000 0.000 0.296 992 H C 1.551 176.878 175.328 -0.002 0.000 1.091 992 H CA 1.231 57.273 56.048 -0.010 0.000 1.274 992 H CB -0.243 29.516 29.762 -0.005 0.000 1.364 992 H HN 0.350 nan 8.280 nan 0.000 0.490 996 V N 1.962 121.660 119.914 -0.359 0.000 2.324 996 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 996 V C 2.632 178.640 176.094 -0.143 0.000 1.060 996 V CA 2.539 64.666 62.300 -0.288 0.000 1.042 996 V CB -0.828 30.822 31.823 -0.289 0.000 0.650 996 V HN 0.507 nan 8.190 nan 0.000 0.450 997 R N -0.101 120.335 120.500 -0.106 0.000 2.070 997 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 997 R C 2.520 178.826 176.300 0.011 0.000 1.137 997 R CA 1.552 57.629 56.100 -0.037 0.000 0.945 997 R CB -1.143 29.132 30.300 -0.043 0.000 0.845 997 R HN 0.590 nan 8.270 nan 0.000 0.430 998 G N 1.404 110.186 108.800 -0.030 0.000 2.513 998 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 998 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 998 G C 1.245 176.193 174.900 0.080 0.000 1.160 998 G CA 0.892 45.991 45.100 -0.001 0.000 0.767 998 G HN 0.394 nan 8.290 nan 0.000 0.571 999 E N 0.408 120.612 120.200 0.008 0.000 2.072 999 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 999 E C 2.233 178.949 176.600 0.194 0.000 0.985 999 E CA 1.116 57.570 56.400 0.090 0.000 0.801 999 E CB -0.101 29.576 29.700 -0.038 0.000 0.750 999 E HN 0.350 nan 8.360 nan 0.000 0.452 1000 D N -0.215 120.272 120.400 0.144 0.000 2.144 1000 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 1000 D C 1.791 178.234 176.300 0.239 0.000 0.984 1000 D CA 0.921 55.038 54.000 0.194 0.000 0.834 1000 D CB -0.358 40.510 40.800 0.114 0.000 0.955 1000 D HN 0.231 nan 8.370 nan 0.000 0.465 1001 H N 0.581 119.735 119.070 0.139 0.000 2.270 1001 H HA -0.073 4.483 4.556 0.000 0.000 0.299 1001 H C 1.964 177.430 175.328 0.230 0.000 1.077 1001 H CA 0.957 57.090 56.048 0.142 0.000 1.294 1001 H CB -0.358 29.471 29.762 0.111 0.000 1.371 1001 H HN -0.002 nan 8.280 nan 0.000 0.491 1002 L N 0.623 122.159 121.223 0.521 0.000 2.051 1002 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 1002 L C 2.580 179.770 176.870 0.534 0.000 1.076 1002 L CA 1.657 56.841 54.840 0.574 0.000 0.758 1002 L CB -1.689 40.662 42.059 0.485 0.000 0.890 1002 L HN 0.358 nan 8.230 nan 0.000 0.433 1003 Y N 0.524 120.970 120.300 0.244 0.000 2.070 1003 Y HA -0.283 4.267 4.550 -0.000 0.000 0.279 1003 Y C 2.657 178.646 175.900 0.149 0.000 1.134 1003 Y CA 2.137 60.335 58.100 0.164 0.000 1.113 1003 Y CB -0.855 37.672 38.460 0.111 0.000 0.981 1003 Y HN 0.180 nan 8.280 nan 0.000 0.487 1004 T N 1.514 116.063 114.554 -0.008 0.000 2.565 1004 T HA -0.279 4.071 4.350 -0.000 0.000 0.265 1004 T C 1.857 176.449 174.700 -0.180 0.000 1.082 1004 T CA 2.247 64.253 62.100 -0.158 0.000 1.173 1004 T CB -0.336 68.448 68.868 -0.139 0.000 0.864 1004 T HN 0.206 nan 8.240 nan 0.000 0.425 1005 K N 0.347 120.650 120.400 -0.161 0.000 2.113 1005 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 1005 K C 2.168 178.699 176.600 -0.115 0.000 1.047 1005 K CA 1.713 57.875 56.287 -0.208 0.000 0.928 1005 K CB -0.632 31.729 32.500 -0.230 0.000 0.716 1005 K HN 0.568 nan 8.250 nan 0.000 0.446 1006 H N -0.299 118.738 119.070 -0.056 0.000 2.357 1006 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 1006 H C 2.357 177.596 175.328 -0.147 0.000 1.082 1006 H CA 1.692 57.713 56.048 -0.045 0.000 1.342 1006 H CB -0.210 29.558 29.762 0.011 0.000 1.389 1006 H HN 0.164 nan 8.280 nan 0.000 0.511 1007 C N 0.240 119.443 119.300 -0.163 0.000 2.413 1007 C HA -0.104 4.356 4.460 -0.000 0.000 0.276 1007 C C 2.912 177.825 174.990 -0.127 0.000 1.248 1007 C CA 1.004 59.899 59.018 -0.205 0.000 1.742 1007 C CB -1.113 26.430 27.740 -0.328 0.000 2.017 1007 C HN 0.673 nan 8.230 nan 0.000 0.481 1008 A N -0.402 122.334 122.820 -0.139 0.000 2.248 1008 A HA 0.339 4.659 4.320 -0.000 0.000 0.210 1008 A C 1.841 179.358 177.584 -0.111 0.000 1.174 1008 A CA 1.425 53.386 52.037 -0.127 0.000 0.750 1008 A CB -0.964 17.940 19.000 -0.160 0.000 0.780 1008 A HN 1.377 nan 8.150 nan 0.000 0.478 1009 G N -0.872 107.870 108.800 -0.096 0.000 2.143 1009 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 1009 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 1009 G C 0.650 175.494 174.900 -0.094 0.000 0.991 1009 G CA 0.791 45.846 45.100 -0.076 0.000 0.689 1009 G HN 1.374 nan 8.290 nan 0.000 0.522 1010 S N -1.148 114.464 115.700 -0.146 0.000 2.763 1010 S HA 0.734 5.204 4.470 -0.000 0.000 0.237 1010 S C 0.600 175.173 174.600 -0.046 0.000 0.966 1010 S CA 0.886 59.004 58.200 -0.137 0.000 1.017 1010 S CB 0.605 63.632 63.200 -0.289 0.000 0.780 1010 S HN 2.027 nan 8.310 nan 0.000 0.476 1011 A N 1.050 123.813 122.820 -0.095 0.000 2.594 1011 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 1011 A C -3.173 174.399 177.584 -0.019 0.000 1.056 1011 A CA -1.479 50.508 52.037 -0.082 0.000 0.693 1011 A CB -0.067 18.770 19.000 -0.272 0.000 1.278 1011 A HN 0.194 nan 8.150 nan 0.000 0.408 1012 P HA 0.132 nan 4.420 nan 0.000 0.266 1012 P C 0.655 178.025 177.300 0.118 0.000 1.180 1012 P CA 0.495 63.632 63.100 0.062 0.000 0.765 1012 P CB 0.569 32.304 31.700 0.059 0.000 0.806 1013 T N -0.117 114.487 114.554 0.083 0.000 3.015 1013 T HA -0.026 4.324 4.350 -0.000 0.000 0.250 1013 T C 0.914 175.638 174.700 0.040 0.000 1.057 1013 T CA 0.522 62.671 62.100 0.081 0.000 1.066 1013 T CB -0.123 68.768 68.868 0.039 0.000 0.959 1013 T HN 0.312 nan 8.240 nan 0.000 0.488 1014 Q N 3.136 122.957 119.800 0.036 0.000 3.122 1014 Q HA 0.185 4.525 4.340 -0.000 0.000 0.360 1014 Q C -0.299 175.725 176.000 0.040 0.000 1.300 1014 Q CA -0.235 55.583 55.803 0.025 0.000 0.982 1014 Q CB -0.861 27.891 28.738 0.023 0.000 1.534 1014 Q HN 0.452 nan 8.270 nan 0.000 0.474 1015 T N -2.897 111.677 114.554 0.035 0.000 2.906 1015 T HA 0.299 4.649 4.350 -0.000 0.000 0.295 1015 T C 0.584 175.264 174.700 -0.034 0.000 1.061 1015 T CA -0.900 61.224 62.100 0.041 0.000 1.000 1015 T CB 1.022 69.934 68.868 0.073 0.000 1.103 1015 T HN 0.158 nan 8.240 nan 0.000 0.486 1016 L N 2.070 123.254 121.223 -0.065 0.000 2.043 1016 L HA 0.098 4.438 4.340 -0.000 0.000 0.212 1016 L C 1.251 177.950 176.870 -0.285 0.000 1.075 1016 L CA 1.475 56.179 54.840 -0.228 0.000 0.752 1016 L CB -0.987 40.787 42.059 -0.475 0.000 0.891 1016 L HN 0.775 nan 8.230 nan 0.000 0.432 1022 H N 1.187 120.255 119.070 -0.004 0.000 2.267 1022 H HA -0.008 4.548 4.556 -0.000 0.000 0.297 1022 H C 1.196 176.510 175.328 -0.024 0.000 1.080 1022 H CA 1.465 57.518 56.048 0.009 0.000 1.278 1022 H CB 0.454 30.229 29.762 0.022 0.000 1.365 1022 H HN 0.272 nan 8.280 nan 0.000 0.489 1023 A N 1.160 123.961 122.820 -0.031 0.000 2.480 1023 A HA -0.100 4.220 4.320 -0.000 0.000 0.230 1023 A C 1.030 178.573 177.584 -0.069 0.000 1.753 1023 A CA 1.317 53.300 52.037 -0.091 0.000 1.690 1023 A CB -0.924 18.073 19.000 -0.006 0.000 0.751 1023 A HN 0.619 nan 8.150 nan 0.000 0.646 1024 K N -0.757 119.564 120.400 -0.132 0.000 3.199 1024 K HA 0.311 4.631 4.320 -0.000 0.000 0.181 1024 K C -0.397 176.107 176.600 -0.160 0.000 1.067 1024 K CA -0.474 55.755 56.287 -0.097 0.000 1.021 1024 K CB 0.219 32.688 32.500 -0.051 0.000 0.688 1024 K HN 0.478 nan 8.250 nan 0.000 0.415 1025 R N 0.000 120.384 120.500 -0.194 0.000 2.786 1025 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1025 R CA 0.000 55.995 56.100 -0.175 0.000 0.921 1025 R CB 0.000 30.177 30.300 -0.206 0.000 0.687 1025 R HN 0.000 nan 8.270 nan 0.000 0.535