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 1lql_1_E DATA FIRST_RESID 801 DATA SEQUENCE MDKKYDITAV LNEDSSMTAI SDQFQITLDA RPKHTAKGFG PLAALLSGLA DATA SEQUENCE AcELATANLM APAKMITINK LLMNVTGSRS TNPTDGYFGL REINLHWEIH DATA SEQUENCE SPNSETEIKE FIDFVSKRcP AHNTLQGVSQ LKINVNVTLV H 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 801 M HA 0.000 nan 4.480 nan 0.000 0.227 801 M C 0.000 176.293 176.300 -0.012 0.000 1.140 801 M CA 0.000 55.303 55.300 0.005 0.000 0.988 801 M CB 0.000 32.603 32.600 0.006 0.000 1.302 802 D N 1.187 121.578 120.400 -0.016 0.000 2.085 802 D HA -0.002 4.637 4.640 -0.001 0.000 0.199 802 D C 0.544 176.800 176.300 -0.073 0.000 0.981 802 D CA 1.152 55.133 54.000 -0.033 0.000 0.834 802 D CB 0.427 41.214 40.800 -0.023 0.000 0.992 802 D HN 0.180 nan 8.370 nan 0.000 0.457 803 K N 2.251 122.596 120.400 -0.092 0.000 2.312 803 K HA 0.194 4.514 4.320 -0.001 0.000 0.287 803 K C 0.386 176.771 176.600 -0.358 0.000 1.062 803 K CA -0.049 56.102 56.287 -0.227 0.000 0.934 803 K CB 1.175 33.555 32.500 -0.199 0.000 1.027 803 K HN -0.018 nan 8.250 nan 0.000 0.478 804 K N 2.605 122.733 120.400 -0.454 0.000 2.166 804 K HA 0.482 4.802 4.320 -0.001 0.000 0.245 804 K C -0.442 175.767 176.600 -0.651 0.000 0.967 804 K CA -0.765 55.298 56.287 -0.373 0.000 0.863 804 K CB 1.138 33.540 32.500 -0.164 0.000 1.107 804 K HN 0.358 nan 8.250 nan 0.000 0.436 805 Y N -0.615 119.687 120.300 0.004 0.000 2.534 805 Y HA 0.302 4.852 4.550 -0.000 0.000 0.345 805 Y C -0.545 175.358 175.900 0.005 0.000 1.031 805 Y CA -0.968 57.134 58.100 0.004 0.000 1.022 805 Y CB 2.294 40.754 38.460 0.001 0.000 1.292 805 Y HN 0.449 nan 8.280 nan 0.000 0.459 806 D N 2.240 122.737 120.400 0.162 0.000 2.855 806 D HA 0.500 5.140 4.640 -0.001 0.000 0.241 806 D C -1.764 174.586 176.300 0.082 0.000 1.277 806 D CA -0.103 53.953 54.000 0.093 0.000 0.918 806 D CB 1.755 42.588 40.800 0.054 0.000 1.462 806 D HN 0.431 nan 8.370 nan 0.000 0.559 807 I N 1.692 122.298 120.570 0.060 0.000 2.865 807 I HA 0.472 4.642 4.170 -0.001 0.000 0.302 807 I C -0.557 175.575 176.117 0.026 0.000 1.140 807 I CA -0.266 61.059 61.300 0.041 0.000 1.021 807 I CB 2.392 40.408 38.000 0.027 0.000 1.233 807 I HN 0.406 nan 8.210 nan 0.000 0.427 808 T N 2.933 117.498 114.554 0.019 0.000 2.991 808 T HA 0.932 5.282 4.350 -0.001 0.000 0.303 808 T C -1.025 173.679 174.700 0.006 0.000 1.015 808 T CA -0.584 61.522 62.100 0.011 0.000 1.007 808 T CB 1.336 70.211 68.868 0.011 0.000 1.034 808 T HN 0.792 nan 8.240 nan 0.000 0.446 809 A N 2.997 125.817 122.820 0.001 0.000 2.337 809 A HA 0.919 5.238 4.320 -0.001 0.000 0.331 809 A C -0.594 176.988 177.584 -0.003 0.000 1.137 809 A CA -0.807 51.229 52.037 -0.002 0.000 0.807 809 A CB 1.675 20.671 19.000 -0.006 0.000 1.250 809 A HN 0.993 nan 8.150 nan 0.000 0.468 810 V N 1.519 121.431 119.914 -0.004 0.000 2.789 810 V HA 0.398 4.518 4.120 -0.001 0.000 0.311 810 V C -1.088 175.003 176.094 -0.006 0.000 1.073 810 V CA -0.566 61.731 62.300 -0.004 0.000 0.921 810 V CB 1.835 33.656 31.823 -0.003 0.000 1.009 810 V HN 0.831 nan 8.190 nan 0.000 0.426 811 L N 5.616 126.835 121.223 -0.007 0.000 2.270 811 L HA 0.512 4.851 4.340 -0.001 0.000 0.286 811 L C 0.267 177.133 176.870 -0.007 0.000 1.059 811 L CA 0.154 54.989 54.840 -0.008 0.000 0.839 811 L CB 0.049 42.102 42.059 -0.011 0.000 1.221 811 L HN 0.638 nan 8.230 nan 0.000 0.431 812 N N 3.361 122.058 118.700 -0.006 0.000 2.327 812 N HA 0.160 4.899 4.740 -0.001 0.000 0.257 812 N C 0.072 175.579 175.510 -0.005 0.000 1.281 812 N CA -0.494 52.554 53.050 -0.005 0.000 0.942 812 N CB 0.491 38.976 38.487 -0.003 0.000 1.199 812 N HN 0.590 nan 8.380 nan 0.000 0.532 813 E N -0.063 120.135 120.200 -0.005 0.000 3.056 813 E HA -0.072 4.277 4.350 -0.001 0.000 0.275 813 E C -0.123 176.474 176.600 -0.005 0.000 1.468 813 E CA 0.101 56.498 56.400 -0.005 0.000 1.219 813 E CB 0.015 29.713 29.700 -0.003 0.000 1.119 813 E HN 0.745 nan 8.360 nan 0.000 0.710 814 D N -0.596 119.802 120.400 -0.004 0.000 2.931 814 D HA -0.300 4.339 4.640 -0.001 0.000 0.228 814 D C 0.326 176.621 176.300 -0.008 0.000 1.180 814 D CA 1.086 55.084 54.000 -0.005 0.000 0.784 814 D CB -1.871 38.927 40.800 -0.003 0.000 1.093 814 D HN 0.556 nan 8.370 nan 0.000 0.421 815 S N -3.665 112.030 115.700 -0.009 0.000 3.077 815 S HA -0.391 4.079 4.470 -0.001 0.000 0.307 815 S C 0.612 175.205 174.600 -0.012 0.000 1.291 815 S CA 1.284 59.477 58.200 -0.013 0.000 1.069 815 S CB -2.745 60.446 63.200 -0.016 0.000 1.218 815 S HN 1.853 nan 8.310 nan 0.000 0.699 816 S N 0.689 116.384 115.700 -0.009 0.000 2.586 816 S HA 0.759 5.229 4.470 -0.001 0.000 0.274 816 S C -0.123 174.475 174.600 -0.004 0.000 1.281 816 S CA -0.845 57.352 58.200 -0.005 0.000 1.035 816 S CB 0.987 64.186 63.200 -0.002 0.000 0.962 816 S HN 0.478 nan 8.310 nan 0.000 0.512 817 M N 2.326 121.925 119.600 -0.001 0.000 2.598 817 M HA 0.457 4.937 4.480 -0.001 0.000 0.317 817 M C -0.560 175.739 176.300 -0.000 0.000 1.179 817 M CA -0.566 54.733 55.300 -0.002 0.000 0.936 817 M CB 2.616 35.214 32.600 -0.004 0.000 1.713 817 M HN 0.861 nan 8.290 nan 0.000 0.460 818 T N -0.334 114.219 114.554 -0.002 0.000 2.847 818 T HA 0.823 5.172 4.350 -0.001 0.000 0.291 818 T C -0.659 174.040 174.700 -0.001 0.000 0.998 818 T CA -0.881 61.219 62.100 -0.001 0.000 0.967 818 T CB 1.236 70.105 68.868 0.000 0.000 0.954 818 T HN 0.738 nan 8.240 nan 0.000 0.441 819 A N 3.732 126.550 122.820 -0.003 0.000 2.301 819 A HA 0.809 5.128 4.320 -0.001 0.000 0.312 819 A C -0.539 177.052 177.584 0.012 0.000 1.182 819 A CA -0.847 51.190 52.037 -0.001 0.000 0.826 819 A CB 0.141 19.134 19.000 -0.012 0.000 1.134 819 A HN 0.809 nan 8.150 nan 0.000 0.501 820 I N 1.194 121.776 120.570 0.020 0.000 2.466 820 I HA 0.469 4.639 4.170 -0.001 0.000 0.289 820 I C 0.210 176.358 176.117 0.053 0.000 1.026 820 I CA -0.028 61.295 61.300 0.038 0.000 1.078 820 I CB 2.203 40.218 38.000 0.024 0.000 1.249 820 I HN 0.459 nan 8.210 nan 0.000 0.429 821 S N 4.339 120.094 115.700 0.092 0.000 2.659 821 S HA 0.612 5.081 4.470 -0.001 0.000 0.312 821 S C -0.385 174.309 174.600 0.157 0.000 1.114 821 S CA -0.378 57.889 58.200 0.112 0.000 1.063 821 S CB 0.276 63.542 63.200 0.110 0.000 0.996 821 S HN 0.722 nan 8.310 nan 0.000 0.478 822 D N 2.676 123.138 120.400 0.104 0.000 3.608 822 D HA -0.223 4.416 4.640 -0.001 0.000 0.152 822 D C 0.506 176.809 176.300 0.004 0.000 0.971 822 D CA 1.364 55.407 54.000 0.071 0.000 1.072 822 D CB -0.512 40.368 40.800 0.133 0.000 0.507 822 D HN 0.744 nan 8.370 nan 0.000 0.520 823 Q N -0.273 119.462 119.800 -0.110 0.000 2.247 823 Q HA 0.219 4.559 4.340 -0.001 0.000 0.205 823 Q C -0.344 175.404 176.000 -0.420 0.000 0.896 823 Q CA -0.015 55.626 55.803 -0.271 0.000 0.950 823 Q CB 0.128 28.655 28.738 -0.351 0.000 1.054 823 Q HN 0.219 nan 8.270 nan 0.000 0.482 824 F N 0.394 120.336 119.950 -0.013 0.000 2.458 824 F HA 0.385 4.912 4.527 -0.001 0.000 0.330 824 F C 0.311 176.095 175.800 -0.026 0.000 1.082 824 F CA -0.615 57.372 58.000 -0.021 0.000 0.995 824 F CB 1.476 40.462 39.000 -0.024 0.000 1.170 824 F HN -0.216 nan 8.300 nan 0.000 0.478 825 Q N 2.293 122.191 119.800 0.163 0.000 2.285 825 Q HA 0.556 4.895 4.340 -0.001 0.000 0.269 825 Q C -1.660 174.364 176.000 0.039 0.000 1.030 825 Q CA -0.833 55.013 55.803 0.070 0.000 0.788 825 Q CB 3.040 31.797 28.738 0.032 0.000 1.266 825 Q HN 0.445 nan 8.270 nan 0.000 0.438 826 I N 1.631 122.203 120.570 0.003 0.000 2.509 826 I HA 0.312 4.482 4.170 -0.001 0.000 0.293 826 I C -0.122 175.979 176.117 -0.028 0.000 1.020 826 I CA -0.264 61.011 61.300 -0.041 0.000 1.088 826 I CB 2.268 40.209 38.000 -0.098 0.000 1.267 826 I HN 0.533 nan 8.210 nan 0.000 0.430 827 T N 4.818 119.358 114.554 -0.022 0.000 2.771 827 T HA 0.837 5.186 4.350 -0.001 0.000 0.281 827 T C -0.592 174.117 174.700 0.015 0.000 0.982 827 T CA -0.639 61.461 62.100 -0.001 0.000 0.978 827 T CB 0.686 69.559 68.868 0.009 0.000 0.930 827 T HN 0.178 nan 8.240 nan 0.000 0.447 828 L N 2.644 123.878 121.223 0.019 0.000 2.333 828 L HA 0.785 5.124 4.340 -0.001 0.000 0.269 828 L C -0.164 176.725 176.870 0.031 0.000 1.010 828 L CA -0.491 54.376 54.840 0.045 0.000 0.818 828 L CB 1.866 43.946 42.059 0.034 0.000 1.306 828 L HN 0.755 nan 8.230 nan 0.000 0.430 829 D N -0.004 120.417 120.400 0.036 0.000 2.990 829 D HA 0.510 5.150 4.640 -0.001 0.000 0.227 829 D C -0.161 176.135 176.300 -0.006 0.000 1.249 829 D CA -0.316 53.688 54.000 0.007 0.000 0.891 829 D CB 2.560 43.360 40.800 0.000 0.000 1.647 829 D HN 0.544 nan 8.370 nan 0.000 0.530 830 A N 3.697 126.505 122.820 -0.020 0.000 2.132 830 A HA 0.135 4.455 4.320 -0.001 0.000 0.213 830 A C 1.001 178.556 177.584 -0.049 0.000 1.154 830 A CA 0.299 52.319 52.037 -0.030 0.000 0.753 830 A CB 0.052 19.035 19.000 -0.029 0.000 0.826 830 A HN 0.519 nan 8.150 nan 0.000 0.469 831 R N 0.551 121.013 120.500 -0.062 0.000 2.861 831 R HA 0.304 4.643 4.340 -0.001 0.000 0.268 831 R C -2.403 173.812 176.300 -0.142 0.000 1.027 831 R CA -1.113 54.927 56.100 -0.101 0.000 1.163 831 R CB -0.609 29.620 30.300 -0.118 0.000 1.060 831 R HN 0.154 nan 8.270 nan 0.000 0.483 832 P HA 0.004 nan 4.420 nan 0.000 0.272 832 P C -0.020 177.113 177.300 -0.278 0.000 1.254 832 P CA -0.291 62.672 63.100 -0.228 0.000 0.795 832 P CB 0.550 32.116 31.700 -0.224 0.000 1.022 833 K N 0.240 120.557 120.400 -0.138 0.000 2.052 833 K HA -0.278 4.041 4.320 -0.001 0.000 0.215 833 K C 2.056 178.614 176.600 -0.070 0.000 1.053 833 K CA 2.058 58.302 56.287 -0.072 0.000 0.934 833 K CB -0.826 31.678 32.500 0.007 0.000 0.717 833 K HN 0.692 nan 8.250 nan 0.000 0.450 834 H N -0.144 118.919 119.070 -0.011 0.000 2.289 834 H HA -0.073 4.483 4.556 -0.001 0.000 0.296 834 H C 1.561 176.886 175.328 -0.004 0.000 1.091 834 H CA 1.792 57.835 56.048 -0.007 0.000 1.274 834 H CB -0.934 28.824 29.762 -0.006 0.000 1.364 834 H HN 0.072 nan 8.280 nan 0.000 0.490 835 T N 1.225 115.580 114.554 -0.332 0.000 3.081 835 T HA 0.375 4.724 4.350 -0.001 0.000 0.255 835 T C 1.283 175.908 174.700 -0.124 0.000 1.113 835 T CA 0.352 62.359 62.100 -0.155 0.000 1.082 835 T CB -0.369 68.392 68.868 -0.179 0.000 0.939 835 T HN 0.698 nan 8.240 nan 0.000 0.506 836 A N 1.752 124.485 122.820 -0.144 0.000 2.719 836 A HA -0.003 4.316 4.320 -0.001 0.000 0.293 836 A C 1.233 178.799 177.584 -0.031 0.000 1.375 836 A CA 0.898 52.888 52.037 -0.078 0.000 1.263 836 A CB 0.141 19.102 19.000 -0.066 0.000 1.145 836 A HN 0.442 nan 8.150 nan 0.000 0.553 837 K N -1.717 118.680 120.400 -0.004 0.000 2.398 837 K HA 0.243 4.562 4.320 -0.001 0.000 0.176 837 K C 0.303 176.929 176.600 0.044 0.000 1.870 837 K CA 0.551 56.848 56.287 0.015 0.000 1.038 837 K CB 0.719 33.223 32.500 0.007 0.000 1.717 837 K HN 1.289 nan 8.250 nan 0.000 0.546 838 G N -0.024 108.819 108.800 0.072 0.000 2.489 838 G HA2 0.356 4.315 3.960 -0.001 0.000 0.305 838 G HA3 0.356 4.315 3.960 -0.001 0.000 0.305 838 G C -1.483 173.552 174.900 0.225 0.000 1.311 838 G CA -0.971 44.220 45.100 0.151 0.000 0.813 838 G HN -0.026 nan 8.290 nan 0.000 0.480 839 F N 0.832 120.767 119.950 -0.026 0.000 2.545 839 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 839 F C 1.674 177.454 175.800 -0.033 0.000 1.163 839 F CA 0.437 58.419 58.000 -0.029 0.000 1.331 839 F CB 0.805 39.786 39.000 -0.031 0.000 1.138 839 F HN 0.518 nan 8.300 nan 0.000 0.602 840 G N 2.736 111.584 108.800 0.079 0.000 2.503 840 G HA2 0.245 4.205 3.960 -0.001 0.000 0.257 840 G HA3 0.245 4.205 3.960 -0.001 0.000 0.257 840 G C -2.154 172.788 174.900 0.071 0.000 1.214 840 G CA -1.116 44.004 45.100 0.032 0.000 0.839 840 G HN 0.358 nan 8.290 nan 0.000 0.559 841 P HA -0.154 nan 4.420 nan 0.000 0.214 841 P C 2.193 179.512 177.300 0.033 0.000 1.169 841 P CA 1.030 64.147 63.100 0.029 0.000 0.908 841 P CB 0.109 31.810 31.700 0.001 0.000 0.791 842 L N -1.510 119.720 121.223 0.012 0.000 2.083 842 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 842 L C 2.445 179.330 176.870 0.024 0.000 1.083 842 L CA 1.470 56.315 54.840 0.007 0.000 0.752 842 L CB -1.158 40.895 42.059 -0.009 0.000 0.899 842 L HN -0.029 nan 8.230 nan 0.000 0.433 843 A N 0.207 123.044 122.820 0.028 0.000 1.908 843 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 843 A C 2.541 180.247 177.584 0.203 0.000 1.181 843 A CA 1.902 53.954 52.037 0.025 0.000 0.627 843 A CB -0.623 18.309 19.000 -0.113 0.000 0.818 843 A HN 0.418 nan 8.150 nan 0.000 0.445 844 A N -0.501 122.490 122.820 0.284 0.000 1.873 844 A HA -0.013 4.307 4.320 -0.001 0.000 0.215 844 A C 2.216 179.848 177.584 0.081 0.000 1.186 844 A CA 1.455 53.639 52.037 0.245 0.000 0.616 844 A CB -0.697 18.368 19.000 0.108 0.000 0.823 844 A HN 0.630 nan 8.150 nan 0.000 0.442 845 L N -0.324 120.923 121.223 0.040 0.000 2.042 845 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 845 L C 2.390 179.257 176.870 -0.006 0.000 1.076 845 L CA 1.561 56.399 54.840 -0.003 0.000 0.749 845 L CB -0.225 41.827 42.059 -0.011 0.000 0.893 845 L HN 0.432 nan 8.230 nan 0.000 0.432 846 L N -1.232 119.997 121.223 0.010 0.000 2.141 846 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 846 L C 2.561 179.430 176.870 -0.003 0.000 1.094 846 L CA 1.131 55.966 54.840 -0.007 0.000 0.763 846 L CB -0.523 41.530 42.059 -0.010 0.000 0.908 846 L HN 0.236 nan 8.230 nan 0.000 0.437 847 S N 0.129 115.858 115.700 0.048 0.000 2.382 847 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 847 S C 2.044 176.633 174.600 -0.018 0.000 1.027 847 S CA 1.174 59.407 58.200 0.055 0.000 0.991 847 S CB -0.585 62.717 63.200 0.170 0.000 0.823 847 S HN 0.611 nan 8.310 nan 0.000 0.469 848 G N 2.222 111.001 108.800 -0.036 0.000 2.511 848 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 848 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 848 G C 1.297 176.157 174.900 -0.067 0.000 1.218 848 G CA 0.799 45.858 45.100 -0.068 0.000 0.788 848 G HN 0.402 nan 8.290 nan 0.000 0.560 849 L N 0.697 121.884 121.223 -0.060 0.000 2.011 849 L HA -0.297 4.043 4.340 -0.001 0.000 0.225 849 L C 3.225 180.050 176.870 -0.075 0.000 1.084 849 L CA 2.494 57.298 54.840 -0.060 0.000 0.791 849 L CB -0.615 41.407 42.059 -0.061 0.000 0.898 849 L HN 0.344 nan 8.230 nan 0.000 0.440 850 A N -0.499 122.264 122.820 -0.095 0.000 1.851 850 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 850 A C 2.448 179.955 177.584 -0.128 0.000 1.195 850 A CA 2.355 54.304 52.037 -0.148 0.000 0.622 850 A CB -1.118 17.802 19.000 -0.133 0.000 0.831 850 A HN 0.655 nan 8.150 nan 0.000 0.444 851 A N -1.081 121.688 122.820 -0.086 0.000 1.917 851 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 851 A C 2.462 180.018 177.584 -0.047 0.000 1.182 851 A CA 2.070 54.067 52.037 -0.067 0.000 0.633 851 A CB -1.533 17.427 19.000 -0.067 0.000 0.819 851 A HN 0.976 nan 8.150 nan 0.000 0.448 852 c N -0.669 117.903 118.600 -0.046 0.000 2.436 852 c HA -0.097 4.473 4.570 -0.001 0.000 0.277 852 c C 2.593 176.685 174.090 0.003 0.000 1.241 852 c CA 1.504 57.821 56.329 -0.020 0.000 1.721 852 c CB -1.222 41.274 42.510 -0.023 0.000 2.043 852 c HN 0.643 nan 8.230 nan 0.000 0.472 853 E N 0.818 121.006 120.200 -0.020 0.000 2.048 853 E HA -0.218 4.132 4.350 -0.001 0.000 0.202 853 E C 2.129 178.783 176.600 0.091 0.000 1.021 853 E CA 1.786 58.192 56.400 0.011 0.000 0.825 853 E CB -0.766 28.791 29.700 -0.237 0.000 0.756 853 E HN 0.709 nan 8.360 nan 0.000 0.454 854 L N 0.484 121.694 121.223 -0.021 0.000 1.944 854 L HA -0.242 4.098 4.340 -0.001 0.000 0.218 854 L C 2.720 179.659 176.870 0.116 0.000 1.075 854 L CA 1.465 56.351 54.840 0.076 0.000 0.767 854 L CB -0.902 41.157 42.059 0.001 0.000 0.890 854 L HN 0.107 nan 8.230 nan 0.000 0.434 855 A N 0.230 123.085 122.820 0.057 0.000 1.940 855 A HA -0.331 3.988 4.320 -0.001 0.000 0.221 855 A C 2.402 180.032 177.584 0.076 0.000 1.190 855 A CA 3.124 55.195 52.037 0.057 0.000 0.647 855 A CB -1.277 17.739 19.000 0.027 0.000 0.821 855 A HN 0.650 nan 8.150 nan 0.000 0.457 856 T N -2.993 111.603 114.554 0.070 0.000 2.896 856 T HA 0.237 4.587 4.350 -0.001 0.000 0.263 856 T C 1.962 176.714 174.700 0.087 0.000 1.050 856 T CA 1.562 63.691 62.100 0.048 0.000 1.140 856 T CB -0.588 68.270 68.868 -0.017 0.000 0.877 856 T HN 0.702 nan 8.240 nan 0.000 0.457 857 A N 2.475 125.379 122.820 0.141 0.000 1.883 857 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 857 A C 2.455 180.265 177.584 0.376 0.000 1.186 857 A CA 1.910 54.074 52.037 0.211 0.000 0.624 857 A CB -1.277 17.923 19.000 0.333 0.000 0.822 857 A HN 0.702 nan 8.150 nan 0.000 0.444 858 N N -0.139 118.712 118.700 0.251 0.000 2.223 858 N HA -0.106 4.634 4.740 -0.001 0.000 0.185 858 N C 1.642 177.252 175.510 0.166 0.000 1.016 858 N CA 1.375 54.541 53.050 0.193 0.000 0.863 858 N CB -0.141 38.424 38.487 0.129 0.000 0.983 858 N HN 0.537 nan 8.380 nan 0.000 0.429 859 L N 0.085 121.400 121.223 0.152 0.000 2.313 859 L HA 0.008 4.348 4.340 -0.001 0.000 0.214 859 L C 2.153 179.129 176.870 0.176 0.000 1.119 859 L CA 0.329 55.246 54.840 0.128 0.000 0.809 859 L CB -0.098 42.015 42.059 0.090 0.000 0.933 859 L HN 0.189 nan 8.230 nan 0.000 0.449 860 M N -0.777 118.984 119.600 0.268 0.000 2.466 860 M HA 0.100 4.579 4.480 -0.001 0.000 0.265 860 M C 2.593 179.142 176.300 0.416 0.000 1.122 860 M CA 0.982 56.528 55.300 0.410 0.000 1.157 860 M CB -1.021 31.896 32.600 0.528 0.000 1.352 860 M HN 0.188 nan 8.290 nan 0.000 0.464 861 A N 1.861 124.890 122.820 0.348 0.000 1.896 861 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 861 A C -0.333 177.218 177.584 -0.055 0.000 1.206 861 A CA 2.060 54.055 52.037 -0.070 0.000 0.647 861 A CB -2.260 16.688 19.000 -0.087 0.000 0.828 861 A HN 0.268 nan 8.150 nan 0.000 0.455 862 P HA -0.237 nan 4.420 nan 0.000 0.205 862 P C 1.798 179.101 177.300 0.004 0.000 1.164 862 P CA 2.312 65.416 63.100 0.007 0.000 0.938 862 P CB -0.332 31.390 31.700 0.036 0.000 0.777 863 A N -0.971 121.875 122.820 0.043 0.000 2.104 863 A HA -0.239 4.081 4.320 -0.001 0.000 0.223 863 A C 1.769 179.344 177.584 -0.015 0.000 1.164 863 A CA 1.837 53.890 52.037 0.028 0.000 0.659 863 A CB -0.985 18.055 19.000 0.068 0.000 0.808 863 A HN 0.129 nan 8.150 nan 0.000 0.465 864 K N -1.571 118.819 120.400 -0.017 0.000 2.397 864 K HA 0.374 4.694 4.320 -0.001 0.000 0.202 864 K C 0.432 176.955 176.600 -0.129 0.000 1.022 864 K CA 0.145 56.388 56.287 -0.073 0.000 1.141 864 K CB -0.063 32.441 32.500 0.005 0.000 0.857 864 K HN 0.629 nan 8.250 nan 0.000 0.514 865 M N -0.096 119.438 119.600 -0.109 0.000 2.797 865 M HA -0.273 4.207 4.480 -0.001 0.000 0.171 865 M C -0.456 175.750 176.300 -0.157 0.000 0.647 865 M CA 0.765 56.000 55.300 -0.108 0.000 0.598 865 M CB -1.529 31.023 32.600 -0.080 0.000 2.180 865 M HN -0.023 nan 8.290 nan 0.000 0.429 866 I N 0.664 121.070 120.570 -0.273 0.000 2.474 866 I HA 0.216 4.386 4.170 -0.001 0.000 0.287 866 I C 1.156 177.120 176.117 -0.255 0.000 1.048 866 I CA 0.344 61.429 61.300 -0.358 0.000 1.383 866 I CB 1.469 38.981 38.000 -0.814 0.000 1.412 866 I HN 0.128 nan 8.210 nan 0.000 0.531 867 T N 5.318 119.776 114.554 -0.160 0.000 2.797 867 T HA 0.757 5.107 4.350 -0.001 0.000 0.279 867 T C -0.476 174.188 174.700 -0.060 0.000 0.991 867 T CA -0.646 61.401 62.100 -0.089 0.000 0.979 867 T CB 0.631 69.472 68.868 -0.045 0.000 0.943 867 T HN 0.321 nan 8.240 nan 0.000 0.444 868 I N 3.864 124.418 120.570 -0.026 0.000 2.362 868 I HA 0.365 4.535 4.170 -0.001 0.000 0.289 868 I C 0.583 176.724 176.117 0.040 0.000 0.994 868 I CA -0.926 60.388 61.300 0.024 0.000 1.158 868 I CB 1.609 39.645 38.000 0.058 0.000 1.315 868 I HN 0.774 nan 8.210 nan 0.000 0.451 869 N N 3.707 122.443 118.700 0.061 0.000 2.439 869 N HA 0.126 4.866 4.740 -0.001 0.000 0.176 869 N C -0.287 175.237 175.510 0.024 0.000 1.029 869 N CA 0.358 53.437 53.050 0.048 0.000 0.886 869 N CB 0.482 39.010 38.487 0.069 0.000 1.057 869 N HN 0.370 nan 8.380 nan 0.000 0.437 870 K N 0.941 121.369 120.400 0.046 0.000 2.501 870 K HA 0.427 4.747 4.320 -0.001 0.000 0.252 870 K C -1.674 174.972 176.600 0.078 0.000 0.934 870 K CA -0.318 55.945 56.287 -0.040 0.000 0.797 870 K CB 2.679 34.948 32.500 -0.386 0.000 1.270 870 K HN -0.039 nan 8.250 nan 0.000 0.431 871 L N 4.352 125.615 121.223 0.067 0.000 2.516 871 L HA 0.500 4.839 4.340 -0.001 0.000 0.267 871 L C -1.885 175.032 176.870 0.078 0.000 0.957 871 L CA -1.059 53.864 54.840 0.138 0.000 0.860 871 L CB 1.399 43.572 42.059 0.189 0.000 1.265 871 L HN 0.597 nan 8.230 nan 0.000 0.403 872 L N 3.066 124.326 121.223 0.062 0.000 2.472 872 L HA 0.715 5.055 4.340 -0.001 0.000 0.260 872 L C -1.188 175.625 176.870 -0.094 0.000 0.963 872 L CA -0.657 54.170 54.840 -0.022 0.000 0.829 872 L CB 1.949 43.990 42.059 -0.029 0.000 1.348 872 L HN 0.690 nan 8.230 nan 0.000 0.408 873 M N 3.374 122.868 119.600 -0.177 0.000 2.259 873 M HA 0.486 4.966 4.480 -0.001 0.000 0.304 873 M C -1.560 174.626 176.300 -0.190 0.000 1.019 873 M CA -0.361 54.766 55.300 -0.288 0.000 0.922 873 M CB 1.532 33.809 32.600 -0.539 0.000 1.600 873 M HN 0.968 nan 8.290 nan 0.000 0.433 874 N N 4.099 122.715 118.700 -0.141 0.000 2.473 874 N HA 0.555 5.294 4.740 -0.001 0.000 0.291 874 N C -1.967 173.516 175.510 -0.046 0.000 1.083 874 N CA -0.190 52.830 53.050 -0.050 0.000 0.951 874 N CB 1.556 40.068 38.487 0.041 0.000 1.164 874 N HN 0.555 nan 8.380 nan 0.000 0.480 875 V N 1.506 121.392 119.914 -0.046 0.000 2.789 875 V HA 0.548 4.668 4.120 -0.001 0.000 0.311 875 V C -0.107 175.970 176.094 -0.028 0.000 1.073 875 V CA -0.736 61.537 62.300 -0.045 0.000 0.921 875 V CB 1.681 33.463 31.823 -0.068 0.000 1.009 875 V HN 0.893 nan 8.190 nan 0.000 0.426 876 T N 0.222 114.764 114.554 -0.020 0.000 2.916 876 T HA 0.920 5.269 4.350 -0.001 0.000 0.305 876 T C -0.342 174.348 174.700 -0.016 0.000 1.119 876 T CA -0.240 61.849 62.100 -0.019 0.000 1.008 876 T CB 2.107 70.968 68.868 -0.012 0.000 1.129 876 T HN 1.337 nan 8.240 nan 0.000 0.480 877 G N 0.351 109.143 108.800 -0.015 0.000 2.660 877 G HA2 0.747 4.707 3.960 -0.001 0.000 0.290 877 G HA3 0.747 4.707 3.960 -0.001 0.000 0.290 877 G C -1.135 173.763 174.900 -0.003 0.000 1.432 877 G CA -0.421 44.675 45.100 -0.007 0.000 0.807 877 G HN 1.613 nan 8.290 nan 0.000 0.485 878 S N -1.092 114.614 115.700 0.009 0.000 2.570 878 S HA 0.873 5.343 4.470 -0.001 0.000 0.270 878 S C -0.559 174.057 174.600 0.027 0.000 1.149 878 S CA -0.881 57.326 58.200 0.011 0.000 0.837 878 S CB 2.452 65.657 63.200 0.008 0.000 1.124 878 S HN 1.381 nan 8.310 nan 0.000 0.465 879 R N -0.013 120.499 120.500 0.021 0.000 2.947 879 R HA 0.844 5.183 4.340 -0.001 0.000 0.253 879 R C -1.323 174.987 176.300 0.016 0.000 1.208 879 R CA -0.997 55.117 56.100 0.024 0.000 1.012 879 R CB 1.014 31.312 30.300 -0.004 0.000 1.267 879 R HN 0.536 nan 8.270 nan 0.000 0.473 880 S N -0.113 115.588 115.700 0.002 0.000 2.472 880 S HA 0.211 4.681 4.470 -0.001 0.000 0.303 880 S C 0.622 175.233 174.600 0.019 0.000 1.099 880 S CA -0.426 57.769 58.200 -0.008 0.000 1.077 880 S CB 1.808 64.983 63.200 -0.041 0.000 1.031 880 S HN 0.735 nan 8.310 nan 0.000 0.487 881 T N -1.025 113.554 114.554 0.043 0.000 3.035 881 T HA 0.085 4.434 4.350 -0.001 0.000 0.259 881 T C 0.514 175.291 174.700 0.128 0.000 1.078 881 T CA 0.454 62.616 62.100 0.103 0.000 1.132 881 T CB -0.213 68.694 68.868 0.065 0.000 0.900 881 T HN 0.438 nan 8.240 nan 0.000 0.480 882 N N 2.824 121.548 118.700 0.040 0.000 2.790 882 N HA 0.381 5.121 4.740 -0.001 0.000 0.256 882 N C -2.850 172.622 175.510 -0.062 0.000 1.409 882 N CA -1.713 51.350 53.050 0.021 0.000 0.799 882 N CB 1.180 39.685 38.487 0.029 0.000 1.170 882 N HN 0.281 nan 8.380 nan 0.000 0.507 883 P HA 0.376 nan 4.420 nan 0.000 0.278 883 P C -0.078 177.124 177.300 -0.162 0.000 1.266 883 P CA -0.285 62.687 63.100 -0.213 0.000 0.807 883 P CB 1.611 33.076 31.700 -0.391 0.000 1.094 884 T N -1.537 112.950 114.554 -0.112 0.000 3.018 884 T HA 0.004 4.353 4.350 -0.001 0.000 0.246 884 T C 1.226 175.884 174.700 -0.070 0.000 1.026 884 T CA 0.401 62.458 62.100 -0.072 0.000 1.081 884 T CB -0.212 68.629 68.868 -0.044 0.000 0.970 884 T HN 0.406 nan 8.240 nan 0.000 0.475 885 D N 1.614 121.969 120.400 -0.074 0.000 2.123 885 D HA -0.046 4.593 4.640 -0.001 0.000 0.196 885 D C 1.832 178.108 176.300 -0.041 0.000 0.992 885 D CA 1.721 55.696 54.000 -0.042 0.000 0.833 885 D CB -0.116 40.683 40.800 -0.001 0.000 0.954 885 D HN 0.572 nan 8.370 nan 0.000 0.455 886 G N 0.171 108.890 108.800 -0.136 0.000 2.163 886 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.213 886 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.213 886 G C -0.175 174.640 174.900 -0.141 0.000 0.991 886 G CA -0.011 45.013 45.100 -0.126 0.000 0.653 886 G HN 0.370 nan 8.290 nan 0.000 0.518 887 Y N 0.700 120.803 120.300 -0.327 0.000 2.353 887 Y HA 0.647 5.197 4.550 -0.001 0.000 0.340 887 Y C 0.603 176.293 175.900 -0.351 0.000 0.972 887 Y CA -1.465 56.512 58.100 -0.204 0.000 1.157 887 Y CB 0.494 38.885 38.460 -0.114 0.000 1.157 887 Y HN -0.017 nan 8.280 nan 0.000 0.495 888 F N 2.904 122.529 119.950 -0.541 0.000 2.721 888 F HA 0.324 4.850 4.527 -0.001 0.000 0.301 888 F C 1.634 177.071 175.800 -0.605 0.000 1.096 888 F CA 0.167 57.914 58.000 -0.421 0.000 1.308 888 F CB -0.044 38.814 39.000 -0.237 0.000 1.086 888 F HN 0.657 nan 8.300 nan 0.000 0.587 889 G N 0.753 108.883 108.800 -1.117 0.000 2.683 889 G HA2 0.309 4.268 3.960 -0.001 0.000 0.260 889 G HA3 0.309 4.268 3.960 -0.001 0.000 0.260 889 G C -0.214 174.519 174.900 -0.279 0.000 1.238 889 G CA -0.656 44.002 45.100 -0.736 0.000 0.934 889 G HN 0.058 nan 8.290 nan 0.000 0.534 890 L N 0.372 121.610 121.223 0.026 0.000 2.477 890 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 890 L C 1.856 178.887 176.870 0.268 0.000 1.157 890 L CA -0.109 54.798 54.840 0.112 0.000 0.889 890 L CB 0.768 42.864 42.059 0.062 0.000 1.158 890 L HN 0.624 nan 8.230 nan 0.000 0.473 891 R N 1.638 122.272 120.500 0.223 0.000 2.140 891 R HA 0.075 4.415 4.340 -0.001 0.000 0.213 891 R C 0.348 176.683 176.300 0.059 0.000 1.059 891 R CA 0.588 56.790 56.100 0.170 0.000 1.000 891 R CB 0.329 30.704 30.300 0.125 0.000 0.910 891 R HN 0.631 nan 8.270 nan 0.000 0.455 892 E N 0.669 120.897 120.200 0.047 0.000 2.308 892 E HA 0.244 4.593 4.350 -0.001 0.000 0.275 892 E C -1.657 174.949 176.600 0.010 0.000 0.890 892 E CA -0.555 55.855 56.400 0.017 0.000 0.754 892 E CB 1.886 31.592 29.700 0.009 0.000 1.207 892 E HN -0.119 nan 8.360 nan 0.000 0.426 893 I N 4.396 124.963 120.570 -0.004 0.000 2.478 893 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 893 I C -1.747 174.362 176.117 -0.012 0.000 1.042 893 I CA -0.665 60.626 61.300 -0.014 0.000 1.067 893 I CB 1.428 39.410 38.000 -0.030 0.000 1.233 893 I HN 0.584 nan 8.210 nan 0.000 0.431 894 N N 8.584 127.281 118.700 -0.005 0.000 2.446 894 N HA 0.428 5.168 4.740 -0.001 0.000 0.265 894 N C -0.870 174.649 175.510 0.015 0.000 0.975 894 N CA -0.456 52.601 53.050 0.011 0.000 0.928 894 N CB 2.412 40.905 38.487 0.010 0.000 1.160 894 N HN 0.516 nan 8.380 nan 0.000 0.495 895 L N 1.952 123.197 121.223 0.036 0.000 2.275 895 L HA 0.292 4.632 4.340 -0.001 0.000 0.288 895 L C 0.436 177.366 176.870 0.100 0.000 1.046 895 L CA -0.503 54.338 54.840 0.001 0.000 0.805 895 L CB 0.901 42.950 42.059 -0.017 0.000 1.193 895 L HN 0.471 nan 8.230 nan 0.000 0.426 896 H N 3.479 122.505 119.070 -0.074 0.000 2.685 896 H HA 0.209 4.765 4.556 -0.001 0.000 0.307 896 H C -1.383 173.954 175.328 0.014 0.000 1.017 896 H CA -0.865 55.194 56.048 0.019 0.000 1.237 896 H CB 0.709 30.482 29.762 0.019 0.000 1.409 896 H HN 0.529 nan 8.280 nan 0.000 0.488 897 W N 4.034 125.345 121.300 0.020 0.000 2.287 897 W HA 0.189 4.848 4.660 -0.001 0.000 0.313 897 W C 0.349 176.740 176.519 -0.214 0.000 1.267 897 W CA -0.428 56.869 57.345 -0.081 0.000 1.201 897 W CB 0.714 30.182 29.460 0.014 0.000 1.196 897 W HN 0.573 nan 8.180 nan 0.000 0.536 898 E N 4.510 124.745 120.200 0.058 0.000 2.593 898 E HA 0.272 4.621 4.350 -0.001 0.000 0.232 898 E C -1.068 175.643 176.600 0.185 0.000 1.026 898 E CA -0.279 56.134 56.400 0.022 0.000 0.772 898 E CB 0.191 29.847 29.700 -0.073 0.000 1.310 898 E HN 0.410 nan 8.360 nan 0.000 0.413 899 I N 2.521 123.199 120.570 0.179 0.000 2.353 899 I HA 0.258 4.428 4.170 -0.001 0.000 0.293 899 I C -0.343 175.844 176.117 0.117 0.000 0.992 899 I CA -0.866 60.551 61.300 0.195 0.000 1.268 899 I CB 0.920 39.005 38.000 0.142 0.000 1.387 899 I HN 0.364 nan 8.210 nan 0.000 0.478 900 H N 3.743 122.825 119.070 0.019 0.000 2.685 900 H HA 0.543 5.099 4.556 -0.001 0.000 0.286 900 H C -0.414 174.914 175.328 -0.001 0.000 1.102 900 H CA -0.150 55.896 56.048 -0.003 0.000 1.254 900 H CB 1.181 30.950 29.762 0.012 0.000 1.397 900 H HN 0.560 nan 8.280 nan 0.000 0.473 901 S N 3.553 119.269 115.700 0.027 0.000 2.556 901 S HA 0.330 4.800 4.470 -0.001 0.000 0.271 901 S C -2.177 172.473 174.600 0.083 0.000 1.135 901 S CA -1.502 56.718 58.200 0.034 0.000 0.858 901 S CB 1.678 64.876 63.200 -0.004 0.000 1.114 901 S HN 0.339 nan 8.310 nan 0.000 0.468 902 P HA 0.031 nan 4.420 nan 0.000 0.227 902 P C 0.044 177.436 177.300 0.154 0.000 1.161 902 P CA 0.204 63.400 63.100 0.161 0.000 0.788 902 P CB -0.172 31.566 31.700 0.062 0.000 0.822 903 N N 1.078 119.827 118.700 0.081 0.000 2.273 903 N HA 0.001 4.741 4.740 -0.001 0.000 0.227 903 N C 0.852 176.448 175.510 0.143 0.000 1.292 903 N CA 0.628 53.707 53.050 0.049 0.000 0.875 903 N CB 0.383 38.853 38.487 -0.028 0.000 1.105 903 N HN 0.209 nan 8.380 nan 0.000 0.434 904 S N -0.084 115.665 115.700 0.083 0.000 2.624 904 S HA 0.100 4.570 4.470 -0.001 0.000 0.263 904 S C 1.004 175.660 174.600 0.093 0.000 1.287 904 S CA -0.473 57.792 58.200 0.108 0.000 0.990 904 S CB 1.107 64.330 63.200 0.038 0.000 0.950 904 S HN 0.516 nan 8.310 nan 0.000 0.561 905 E N 0.704 120.960 120.200 0.094 0.000 2.017 905 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 905 E C 2.267 178.884 176.600 0.029 0.000 0.997 905 E CA 1.790 58.221 56.400 0.052 0.000 0.804 905 E CB -0.841 28.890 29.700 0.052 0.000 0.757 905 E HN 0.976 nan 8.360 nan 0.000 0.448 906 T N -0.329 114.240 114.554 0.025 0.000 2.822 906 T HA -0.211 4.138 4.350 -0.001 0.000 0.270 906 T C 1.638 176.346 174.700 0.014 0.000 1.064 906 T CA 1.446 63.554 62.100 0.014 0.000 1.131 906 T CB -0.252 68.621 68.868 0.009 0.000 0.858 906 T HN 0.180 nan 8.240 nan 0.000 0.483 907 E N 0.609 120.818 120.200 0.016 0.000 2.021 907 E HA 0.027 4.377 4.350 -0.001 0.000 0.189 907 E C 2.335 178.961 176.600 0.042 0.000 0.980 907 E CA 0.760 57.167 56.400 0.012 0.000 0.803 907 E CB -0.098 29.597 29.700 -0.009 0.000 0.766 907 E HN 0.333 nan 8.360 nan 0.000 0.449 908 I N 1.970 122.560 120.570 0.034 0.000 2.151 908 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 908 I C 2.438 178.584 176.117 0.048 0.000 1.080 908 I CA 1.381 62.717 61.300 0.060 0.000 1.339 908 I CB -1.058 36.947 38.000 0.008 0.000 1.039 908 I HN 0.104 nan 8.210 nan 0.000 0.409 909 K N 1.458 121.862 120.400 0.007 0.000 2.032 909 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 909 K C 1.923 178.512 176.600 -0.019 0.000 1.048 909 K CA 1.776 58.049 56.287 -0.023 0.000 0.927 909 K CB -0.131 32.365 32.500 -0.007 0.000 0.712 909 K HN 0.444 nan 8.250 nan 0.000 0.441 910 E N -0.639 119.573 120.200 0.019 0.000 2.072 910 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 910 E C 1.972 178.613 176.600 0.069 0.000 0.985 910 E CA 0.959 57.374 56.400 0.027 0.000 0.801 910 E CB -0.289 29.424 29.700 0.021 0.000 0.750 910 E HN 0.339 nan 8.360 nan 0.000 0.452 911 F N 1.699 121.610 119.950 -0.064 0.000 2.065 911 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 911 F C 2.130 177.897 175.800 -0.055 0.000 1.112 911 F CA 1.450 59.429 58.000 -0.036 0.000 1.212 911 F CB -0.064 38.889 39.000 -0.079 0.000 0.975 911 F HN -0.083 nan 8.300 nan 0.000 0.476 912 I N 0.422 120.751 120.570 -0.403 0.000 2.264 912 I HA -0.320 3.850 4.170 -0.001 0.000 0.248 912 I C 1.797 177.672 176.117 -0.402 0.000 1.111 912 I CA 1.552 62.448 61.300 -0.672 0.000 1.382 912 I CB -0.619 36.956 38.000 -0.707 0.000 1.060 912 I HN 0.177 nan 8.210 nan 0.000 0.418 913 D N 0.434 120.715 120.400 -0.198 0.000 2.178 913 D HA -0.207 4.433 4.640 -0.001 0.000 0.201 913 D C 1.882 178.132 176.300 -0.083 0.000 0.980 913 D CA 1.169 55.103 54.000 -0.111 0.000 0.842 913 D CB -0.274 40.507 40.800 -0.032 0.000 0.948 913 D HN 0.318 nan 8.370 nan 0.000 0.472 914 F N 0.800 120.609 119.950 -0.235 0.000 2.060 914 F HA -0.236 4.291 4.527 -0.001 0.000 0.295 914 F C 2.291 177.936 175.800 -0.259 0.000 1.120 914 F CA 0.924 58.804 58.000 -0.198 0.000 1.205 914 F CB -0.173 38.739 39.000 -0.147 0.000 0.986 914 F HN -0.223 nan 8.300 nan 0.000 0.470 915 V N 0.223 119.832 119.914 -0.509 0.000 2.250 915 V HA -0.408 3.712 4.120 -0.001 0.000 0.250 915 V C 2.393 178.260 176.094 -0.379 0.000 1.060 915 V CA 2.274 64.260 62.300 -0.523 0.000 1.030 915 V CB -1.094 30.381 31.823 -0.580 0.000 0.643 915 V HN 0.426 nan 8.190 nan 0.000 0.445 916 S N -0.355 115.118 115.700 -0.379 0.000 2.359 916 S HA -0.277 4.192 4.470 -0.001 0.000 0.223 916 S C 1.808 176.125 174.600 -0.472 0.000 1.039 916 S CA 1.872 59.720 58.200 -0.587 0.000 1.042 916 S CB -0.412 62.424 63.200 -0.606 0.000 0.915 916 S HN 0.639 nan 8.310 nan 0.000 0.439 917 K N 0.220 120.434 120.400 -0.310 0.000 2.515 917 K HA 0.039 4.359 4.320 -0.001 0.000 0.196 917 K C 2.091 178.559 176.600 -0.221 0.000 1.038 917 K CA 0.647 56.821 56.287 -0.188 0.000 0.967 917 K CB 0.024 32.458 32.500 -0.109 0.000 0.780 917 K HN 0.038 nan 8.250 nan 0.000 0.483 918 R N 0.310 120.615 120.500 -0.326 0.000 2.194 918 R HA 0.075 4.415 4.340 -0.001 0.000 0.194 918 R C 0.279 176.479 176.300 -0.168 0.000 0.985 918 R CA 0.088 55.999 56.100 -0.314 0.000 1.104 918 R CB 0.021 29.976 30.300 -0.576 0.000 1.092 918 R HN 0.257 nan 8.270 nan 0.000 0.555 919 c N 3.113 121.636 118.600 -0.128 0.000 2.638 919 c HA 0.222 4.792 4.570 -0.001 0.000 0.410 919 c C -1.229 172.868 174.090 0.012 0.000 1.404 919 c CA -1.758 54.552 56.329 -0.031 0.000 1.651 919 c CB 0.670 43.194 42.510 0.024 0.000 2.495 919 c HN 0.380 nan 8.230 nan 0.000 0.606 920 P HA -0.203 nan 4.420 nan 0.000 0.216 920 P C 1.756 179.071 177.300 0.025 0.000 1.167 920 P CA 3.305 66.417 63.100 0.019 0.000 0.914 920 P CB -0.050 31.665 31.700 0.024 0.000 0.793 921 A N -1.007 121.820 122.820 0.012 0.000 1.892 921 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 921 A C 2.379 179.980 177.584 0.028 0.000 1.188 921 A CA 2.054 54.090 52.037 -0.002 0.000 0.631 921 A CB -1.937 17.048 19.000 -0.025 0.000 0.822 921 A HN 0.258 nan 8.150 nan 0.000 0.447 922 H N 0.083 119.140 119.070 -0.022 0.000 2.319 922 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 922 H C 2.087 177.410 175.328 -0.007 0.000 1.092 922 H CA 2.129 58.173 56.048 -0.008 0.000 1.302 922 H CB -0.292 29.474 29.762 0.006 0.000 1.373 922 H HN 0.524 nan 8.280 nan 0.000 0.497 923 N N -0.584 118.223 118.700 0.178 0.000 2.069 923 N HA -0.133 4.606 4.740 -0.001 0.000 0.191 923 N C 1.959 177.501 175.510 0.053 0.000 1.031 923 N CA 2.385 55.499 53.050 0.107 0.000 0.852 923 N CB -0.367 38.152 38.487 0.054 0.000 1.018 923 N HN 0.288 nan 8.380 nan 0.000 0.423 924 T N 0.909 115.481 114.554 0.029 0.000 2.607 924 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 924 T C 1.871 176.568 174.700 -0.005 0.000 1.049 924 T CA 1.123 63.228 62.100 0.009 0.000 1.162 924 T CB -0.520 68.346 68.868 -0.004 0.000 0.863 924 T HN 0.159 nan 8.240 nan 0.000 0.424 925 L N 0.901 122.105 121.223 -0.032 0.000 2.191 925 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 925 L C 2.972 179.804 176.870 -0.063 0.000 1.103 925 L CA 0.803 55.610 54.840 -0.055 0.000 0.769 925 L CB -0.610 41.388 42.059 -0.101 0.000 0.908 925 L HN 0.193 nan 8.230 nan 0.000 0.438 926 Q N 0.536 120.303 119.800 -0.055 0.000 2.152 926 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 926 Q C 2.082 178.079 176.000 -0.006 0.000 0.985 926 Q CA 1.764 57.554 55.803 -0.021 0.000 0.863 926 Q CB -0.392 28.384 28.738 0.064 0.000 0.904 926 Q HN 0.559 nan 8.270 nan 0.000 0.422 927 G N -0.592 108.208 108.800 0.001 0.000 3.026 927 G HA2 0.119 4.078 3.960 -0.001 0.000 0.208 927 G HA3 0.119 4.078 3.960 -0.001 0.000 0.208 927 G C 1.415 176.312 174.900 -0.004 0.000 1.169 927 G CA 0.172 45.273 45.100 0.002 0.000 0.788 927 G HN 0.168 nan 8.290 nan 0.000 0.533 928 V N 1.128 121.036 119.914 -0.010 0.000 2.216 928 V HA -0.144 3.976 4.120 -0.001 0.000 0.243 928 V C 2.451 178.519 176.094 -0.044 0.000 1.044 928 V CA 2.792 65.085 62.300 -0.010 0.000 0.995 928 V CB -0.337 31.488 31.823 0.002 0.000 0.633 928 V HN 1.033 nan 8.190 nan 0.000 0.446 929 S N -2.014 113.649 115.700 -0.063 0.000 1.670 929 S HA -0.318 4.151 4.470 -0.001 0.000 0.245 929 S C 1.044 175.557 174.600 -0.145 0.000 0.926 929 S CA 1.181 59.331 58.200 -0.084 0.000 1.287 929 S CB -1.615 61.541 63.200 -0.072 0.000 1.553 929 S HN 0.611 nan 8.310 nan 0.000 0.527 930 Q N 0.667 120.326 119.800 -0.236 0.000 2.319 930 Q HA 0.518 4.858 4.340 -0.001 0.000 0.202 930 Q C 0.106 175.914 176.000 -0.320 0.000 0.896 930 Q CA 0.439 55.978 55.803 -0.439 0.000 0.942 930 Q CB 0.682 28.824 28.738 -0.994 0.000 1.083 930 Q HN 0.669 nan 8.270 nan 0.000 0.510 931 L N 0.648 121.779 121.223 -0.153 0.000 2.329 931 L HA 0.425 4.764 4.340 -0.001 0.000 0.279 931 L C -1.075 175.766 176.870 -0.049 0.000 1.014 931 L CA -0.479 54.329 54.840 -0.053 0.000 0.814 931 L CB 1.611 43.672 42.059 0.002 0.000 1.257 931 L HN -0.236 nan 8.230 nan 0.000 0.424 932 K N 5.975 126.356 120.400 -0.031 0.000 2.425 932 K HA 0.543 4.863 4.320 -0.001 0.000 0.259 932 K C -1.278 175.310 176.600 -0.020 0.000 0.978 932 K CA -0.483 55.789 56.287 -0.025 0.000 0.883 932 K CB 0.743 33.231 32.500 -0.020 0.000 1.110 932 K HN 0.733 nan 8.250 nan 0.000 0.436 933 I N 3.623 124.177 120.570 -0.028 0.000 2.365 933 I HA 0.202 4.372 4.170 -0.001 0.000 0.291 933 I C -0.102 176.024 176.117 0.016 0.000 1.004 933 I CA -0.824 60.456 61.300 -0.034 0.000 1.311 933 I CB 1.110 39.044 38.000 -0.110 0.000 1.401 933 I HN 0.518 nan 8.210 nan 0.000 0.491 934 N N 5.520 124.238 118.700 0.031 0.000 2.342 934 N HA 0.541 5.280 4.740 -0.001 0.000 0.293 934 N C -1.077 174.495 175.510 0.104 0.000 1.026 934 N CA -0.388 52.697 53.050 0.058 0.000 0.857 934 N CB 2.782 41.291 38.487 0.036 0.000 1.256 934 N HN 0.197 nan 8.380 nan 0.000 0.484 935 V N 2.648 122.648 119.914 0.142 0.000 2.588 935 V HA 0.556 4.675 4.120 -0.001 0.000 0.304 935 V C -0.503 175.708 176.094 0.196 0.000 1.042 935 V CA -0.973 61.461 62.300 0.222 0.000 0.877 935 V CB 1.858 33.853 31.823 0.286 0.000 0.996 935 V HN 0.798 nan 8.190 nan 0.000 0.425 936 N N 2.922 121.776 118.700 0.258 0.000 2.455 936 N HA 0.464 5.204 4.740 -0.001 0.000 0.285 936 N C -1.647 174.071 175.510 0.347 0.000 1.080 936 N CA -0.436 52.741 53.050 0.212 0.000 0.932 936 N CB 2.477 41.032 38.487 0.113 0.000 1.610 936 N HN 0.507 nan 8.380 nan 0.000 0.493 937 V N 1.118 121.185 119.914 0.255 0.000 2.547 937 V HA 0.644 4.763 4.120 -0.001 0.000 0.299 937 V C -0.592 175.622 176.094 0.201 0.000 1.040 937 V CA 0.062 62.522 62.300 0.268 0.000 0.913 937 V CB 1.584 33.454 31.823 0.078 0.000 0.992 937 V HN 0.773 nan 8.190 nan 0.000 0.449 938 T N 8.336 123.022 114.554 0.220 0.000 2.788 938 T HA 0.402 4.752 4.350 -0.001 0.000 0.296 938 T C -0.381 174.333 174.700 0.023 0.000 1.009 938 T CA -0.122 62.064 62.100 0.144 0.000 0.949 938 T CB 0.710 69.727 68.868 0.248 0.000 0.946 938 T HN 0.693 nan 8.240 nan 0.000 0.453 939 L N 4.656 125.848 121.223 -0.051 0.000 2.326 939 L HA 0.641 4.980 4.340 -0.001 0.000 0.278 939 L C -0.905 175.791 176.870 -0.290 0.000 1.092 939 L CA -0.522 54.215 54.840 -0.173 0.000 0.810 939 L CB 0.848 42.785 42.059 -0.204 0.000 1.153 939 L HN 0.347 nan 8.230 nan 0.000 0.439 940 V N 4.774 124.448 119.914 -0.401 0.000 2.385 940 V HA 0.302 4.422 4.120 -0.001 0.000 0.277 940 V C 0.096 175.961 176.094 -0.382 0.000 1.012 940 V CA -0.816 61.214 62.300 -0.449 0.000 0.832 940 V CB 0.876 32.275 31.823 -0.708 0.000 1.028 940 V HN 0.701 nan 8.190 nan 0.000 0.436 941 H N 0.000 119.012 119.070 -0.097 0.000 2.539 941 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 941 H CA 0.000 56.021 56.048 -0.044 0.000 1.023 941 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 941 H HN 0.000 nan 8.280 nan 0.000 0.496