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 1y25_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSQITLRGNA INTVGELPAV GSPAPAFTLT GGDLGVISSD QFRGKSVLLN DATA SEQUENCE IFPSVDTPVS ATSVRTFDER AAASGATVLC VSKDLPFAQK RFCGAEGTEN DATA SEQUENCE VMPASAFRDS FGEDYGVTIA DGPMAGLLAR AIVVIGADGN VAYTELVPEI DATA SEQUENCE AQEPNYEAAL AALGA 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.319 175.328 -0.015 0.000 0.993 1 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 1 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 2 S N 2.160 117.903 115.700 0.071 0.000 2.722 2 S HA 0.561 5.030 4.470 -0.002 0.000 0.292 2 S C -0.743 173.940 174.600 0.140 0.000 1.135 2 S CA -0.607 57.606 58.200 0.022 0.000 1.003 2 S CB 1.983 65.198 63.200 0.025 0.000 1.067 2 S HN 0.755 nan 8.310 nan 0.000 0.546 3 Q N 1.527 121.359 119.800 0.053 0.000 2.331 3 Q HA 0.666 5.006 4.340 -0.002 0.000 0.272 3 Q C -0.681 175.341 176.000 0.037 0.000 1.062 3 Q CA -0.828 55.015 55.803 0.067 0.000 0.806 3 Q CB 1.546 30.314 28.738 0.049 0.000 1.312 3 Q HN 0.908 nan 8.270 nan 0.000 0.431 4 I N -1.888 118.706 120.570 0.040 0.000 3.239 4 I HA 0.773 4.942 4.170 -0.002 0.000 0.314 4 I C -0.424 175.708 176.117 0.026 0.000 1.126 4 I CA -1.075 60.242 61.300 0.028 0.000 0.973 4 I CB 2.459 40.477 38.000 0.030 0.000 1.252 4 I HN 0.642 nan 8.210 nan 0.000 0.463 5 T N 0.770 115.337 114.554 0.021 0.000 2.885 5 T HA 0.710 5.059 4.350 -0.002 0.000 0.285 5 T C -0.886 173.826 174.700 0.019 0.000 1.019 5 T CA -0.657 61.454 62.100 0.019 0.000 1.010 5 T CB 1.926 70.802 68.868 0.014 0.000 1.022 5 T HN 0.690 nan 8.240 nan 0.000 0.466 6 L N 3.435 124.669 121.223 0.018 0.000 2.316 6 L HA 0.541 4.880 4.340 -0.002 0.000 0.280 6 L C 0.568 177.447 176.870 0.015 0.000 1.006 6 L CA -0.166 54.685 54.840 0.018 0.000 0.836 6 L CB 0.609 42.679 42.059 0.019 0.000 1.221 6 L HN 0.839 nan 8.230 nan 0.000 0.418 7 R N 4.244 124.752 120.500 0.013 0.000 3.322 7 R HA -0.235 4.104 4.340 -0.002 0.000 0.253 7 R C 0.991 177.298 176.300 0.010 0.000 0.987 7 R CA 0.673 56.779 56.100 0.011 0.000 0.666 7 R CB -2.367 27.940 30.300 0.011 0.000 1.072 7 R HN 1.311 nan 8.270 nan 0.000 0.447 8 G N -0.812 107.995 108.800 0.011 0.000 2.225 8 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.254 8 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.254 8 G C 0.020 174.926 174.900 0.011 0.000 0.988 8 G CA 0.450 45.556 45.100 0.010 0.000 0.625 8 G HN 0.563 nan 8.290 nan 0.000 0.527 9 N N 1.200 119.907 118.700 0.012 0.000 2.426 9 N HA 0.590 5.329 4.740 -0.002 0.000 0.275 9 N C 0.353 175.872 175.510 0.016 0.000 1.019 9 N CA -0.010 53.047 53.050 0.013 0.000 0.941 9 N CB 1.298 39.793 38.487 0.012 0.000 1.123 9 N HN 0.578 nan 8.380 nan 0.000 0.486 10 A N 2.901 125.731 122.820 0.017 0.000 2.524 10 A HA 0.310 4.629 4.320 -0.002 0.000 0.250 10 A C 0.162 177.761 177.584 0.026 0.000 1.078 10 A CA 0.134 52.185 52.037 0.023 0.000 0.761 10 A CB -0.602 18.413 19.000 0.025 0.000 1.012 10 A HN 0.764 nan 8.150 nan 0.000 0.500 11 I N -0.144 120.445 120.570 0.032 0.000 2.969 11 I HA 0.574 4.743 4.170 -0.002 0.000 0.307 11 I C -0.764 175.383 176.117 0.049 0.000 1.149 11 I CA -1.168 60.151 61.300 0.032 0.000 1.008 11 I CB 2.322 40.336 38.000 0.023 0.000 1.232 11 I HN 0.434 nan 8.210 nan 0.000 0.435 12 N N 2.015 120.737 118.700 0.036 0.000 2.370 12 N HA 0.492 5.231 4.740 -0.002 0.000 0.303 12 N C -0.637 174.881 175.510 0.015 0.000 1.103 12 N CA -0.359 52.721 53.050 0.051 0.000 0.848 12 N CB 2.373 40.827 38.487 -0.055 0.000 1.235 12 N HN 0.888 nan 8.380 nan 0.000 0.496 13 T N -3.108 111.485 114.554 0.065 0.000 2.936 13 T HA 0.282 4.631 4.350 -0.002 0.000 0.282 13 T C 1.507 176.201 174.700 -0.010 0.000 1.003 13 T CA -0.779 61.341 62.100 0.033 0.000 1.005 13 T CB 0.855 69.758 68.868 0.059 0.000 1.097 13 T HN 0.208 nan 8.240 nan 0.000 0.532 14 V N -1.656 118.252 119.914 -0.010 0.000 3.041 14 V HA 0.511 4.630 4.120 -0.002 0.000 0.260 14 V C 0.999 177.102 176.094 0.015 0.000 1.105 14 V CA 1.249 63.529 62.300 -0.033 0.000 1.125 14 V CB -1.324 30.485 31.823 -0.024 0.000 0.730 14 V HN 1.307 nan 8.190 nan 0.000 0.479 15 G N -0.845 107.991 108.800 0.059 0.000 2.562 15 G HA2 0.522 4.481 3.960 -0.002 0.000 0.190 15 G HA3 0.522 4.481 3.960 -0.002 0.000 0.190 15 G C -1.611 173.321 174.900 0.054 0.000 1.196 15 G CA -0.454 44.685 45.100 0.065 0.000 0.986 15 G HN 0.281 nan 8.290 nan 0.000 0.512 16 E N -0.577 119.627 120.200 0.007 0.000 2.317 16 E HA 0.526 4.875 4.350 -0.002 0.000 0.270 16 E C -0.655 175.924 176.600 -0.036 0.000 0.885 16 E CA -0.685 55.709 56.400 -0.011 0.000 0.760 16 E CB 2.806 32.491 29.700 -0.025 0.000 1.227 16 E HN 0.320 nan 8.360 nan 0.000 0.434 17 L N 3.228 124.436 121.223 -0.024 0.000 2.452 17 L HA 0.264 4.603 4.340 -0.002 0.000 0.267 17 L C -1.813 175.022 176.870 -0.059 0.000 1.188 17 L CA -1.550 53.277 54.840 -0.021 0.000 0.821 17 L CB 0.010 42.070 42.059 0.001 0.000 1.102 17 L HN 0.324 nan 8.230 nan 0.000 0.470 18 P HA 0.145 nan 4.420 nan 0.000 0.275 18 P C -0.842 176.423 177.300 -0.058 0.000 1.227 18 P CA -0.524 62.516 63.100 -0.100 0.000 0.781 18 P CB 0.941 32.549 31.700 -0.154 0.000 0.906 19 A N 3.450 126.238 122.820 -0.054 0.000 2.546 19 A HA 0.100 4.419 4.320 -0.002 0.000 0.243 19 A C 0.580 178.148 177.584 -0.027 0.000 1.063 19 A CA -0.252 51.761 52.037 -0.041 0.000 0.757 19 A CB -0.447 18.531 19.000 -0.037 0.000 0.991 19 A HN 0.443 nan 8.150 nan 0.000 0.503 20 V N 3.027 122.926 119.914 -0.025 0.000 2.625 20 V HA 0.293 4.412 4.120 -0.002 0.000 0.305 20 V C 1.706 177.801 176.094 0.002 0.000 1.055 20 V CA 2.162 64.459 62.300 -0.004 0.000 1.209 20 V CB -0.057 31.761 31.823 -0.008 0.000 0.877 20 V HN 1.994 nan 8.190 nan 0.000 0.489 21 G N 3.710 112.518 108.800 0.013 0.000 2.232 21 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.226 21 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.226 21 G C 0.370 175.272 174.900 0.004 0.000 0.996 21 G CA 0.256 45.363 45.100 0.012 0.000 0.626 21 G HN 1.337 nan 8.290 nan 0.000 0.509 22 S N 0.956 116.653 115.700 -0.005 0.000 2.632 22 S HA 0.705 5.174 4.470 -0.002 0.000 0.271 22 S C -2.592 172.001 174.600 -0.011 0.000 1.260 22 S CA -1.204 56.987 58.200 -0.015 0.000 1.010 22 S CB 2.071 65.252 63.200 -0.032 0.000 0.965 22 S HN 0.138 nan 8.310 nan 0.000 0.534 23 P HA 0.241 nan 4.420 nan 0.000 0.267 23 P C -0.557 176.729 177.300 -0.024 0.000 1.209 23 P CA 0.003 63.095 63.100 -0.012 0.000 0.763 23 P CB 0.090 31.778 31.700 -0.021 0.000 0.816 24 A N 6.423 129.255 122.820 0.019 0.000 2.548 24 A HA 0.227 4.546 4.320 -0.002 0.000 0.247 24 A C -1.793 175.781 177.584 -0.016 0.000 1.067 24 A CA -0.837 51.227 52.037 0.045 0.000 0.757 24 A CB -1.321 17.790 19.000 0.186 0.000 0.996 24 A HN 0.422 nan 8.150 nan 0.000 0.504 25 P HA 0.171 nan 4.420 nan 0.000 0.260 25 P C 0.213 177.567 177.300 0.091 0.000 1.172 25 P CA 0.697 63.662 63.100 -0.226 0.000 0.760 25 P CB 0.340 31.632 31.700 -0.680 0.000 0.773 26 A N 4.046 126.895 122.820 0.049 0.000 2.507 26 A HA 0.466 4.785 4.320 -0.002 0.000 0.235 26 A C -0.005 177.707 177.584 0.214 0.000 1.070 26 A CA 0.343 52.401 52.037 0.034 0.000 0.768 26 A CB -0.615 18.371 19.000 -0.023 0.000 1.011 26 A HN 0.553 nan 8.150 nan 0.000 0.502 27 F N -1.166 118.907 119.950 0.205 0.000 2.645 27 F HA 0.744 5.269 4.527 -0.002 0.000 0.310 27 F C -0.191 175.708 175.800 0.166 0.000 1.102 27 F CA -0.516 57.622 58.000 0.230 0.000 0.952 27 F CB 1.290 40.538 39.000 0.414 0.000 1.326 27 F HN 0.616 nan 8.300 nan 0.000 0.456 28 T N 0.831 115.618 114.554 0.388 0.000 2.863 28 T HA 0.855 5.204 4.350 -0.002 0.000 0.285 28 T C -0.985 173.883 174.700 0.280 0.000 1.009 28 T CA -0.650 61.619 62.100 0.281 0.000 0.989 28 T CB 1.742 70.684 68.868 0.124 0.000 1.004 28 T HN 0.842 nan 8.240 nan 0.000 0.455 29 L N 0.930 122.288 121.223 0.224 0.000 2.322 29 L HA 0.689 5.028 4.340 -0.002 0.000 0.252 29 L C -0.287 176.622 176.870 0.065 0.000 1.055 29 L CA -1.197 53.695 54.840 0.087 0.000 0.849 29 L CB 2.727 44.782 42.059 -0.007 0.000 1.446 29 L HN 0.704 nan 8.230 nan 0.000 0.416 30 T N 0.313 114.893 114.554 0.043 0.000 2.779 30 T HA 0.501 4.850 4.350 -0.002 0.000 0.280 30 T C 0.165 174.875 174.700 0.017 0.000 0.987 30 T CA -0.481 61.657 62.100 0.063 0.000 0.966 30 T CB 1.558 70.532 68.868 0.176 0.000 0.933 30 T HN 0.703 nan 8.240 nan 0.000 0.442 31 G N 1.153 109.959 108.800 0.011 0.000 2.547 31 G HA2 0.481 4.440 3.960 -0.002 0.000 0.291 31 G HA3 0.481 4.440 3.960 -0.002 0.000 0.291 31 G C 1.169 176.042 174.900 -0.045 0.000 1.211 31 G CA -0.420 44.677 45.100 -0.004 0.000 0.950 31 G HN 0.807 nan 8.290 nan 0.000 0.504 32 G N -0.425 108.353 108.800 -0.037 0.000 2.470 32 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.220 32 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.220 32 G C 1.065 175.931 174.900 -0.056 0.000 1.121 32 G CA 1.371 46.435 45.100 -0.060 0.000 0.766 32 G HN 0.665 nan 8.290 nan 0.000 0.553 33 D N 0.059 120.445 120.400 -0.022 0.000 2.328 33 D HA 0.072 4.711 4.640 -0.002 0.000 0.221 33 D C 1.454 177.754 176.300 -0.000 0.000 1.072 33 D CA -0.397 53.606 54.000 0.005 0.000 0.850 33 D CB -0.344 40.467 40.800 0.019 0.000 0.922 33 D HN 0.343 nan 8.370 nan 0.000 0.516 34 L N -1.420 119.779 121.223 -0.039 0.000 4.496 34 L HA -0.169 4.170 4.340 -0.002 0.000 0.419 34 L C 1.100 177.984 176.870 0.024 0.000 1.139 34 L CA 0.323 55.155 54.840 -0.013 0.000 0.975 34 L CB -1.938 40.130 42.059 0.015 0.000 2.099 34 L HN 0.282 nan 8.230 nan 0.000 0.818 35 G N -0.108 108.703 108.800 0.018 0.000 2.621 35 G HA2 0.501 4.460 3.960 -0.002 0.000 0.271 35 G HA3 0.501 4.460 3.960 -0.002 0.000 0.271 35 G C -0.051 174.866 174.900 0.028 0.000 1.236 35 G CA -0.222 44.892 45.100 0.022 0.000 0.958 35 G HN -0.034 nan 8.290 nan 0.000 0.512 36 V N 0.688 120.617 119.914 0.025 0.000 2.406 36 V HA 0.280 4.399 4.120 -0.002 0.000 0.272 36 V C 0.247 176.364 176.094 0.039 0.000 1.043 36 V CA -0.238 62.083 62.300 0.034 0.000 0.915 36 V CB 0.888 32.725 31.823 0.023 0.000 0.988 36 V HN 0.422 nan 8.190 nan 0.000 0.466 37 I N 4.218 124.837 120.570 0.081 0.000 2.353 37 I HA 0.443 4.612 4.170 -0.002 0.000 0.293 37 I C 0.348 176.568 176.117 0.172 0.000 0.992 37 I CA 0.286 61.661 61.300 0.126 0.000 1.268 37 I CB 1.706 39.833 38.000 0.212 0.000 1.387 37 I HN 0.672 nan 8.210 nan 0.000 0.478 38 S N 3.001 118.739 115.700 0.063 0.000 2.536 38 S HA 0.286 4.755 4.470 -0.002 0.000 0.298 38 S C 0.998 175.500 174.600 -0.163 0.000 1.083 38 S CA -0.370 57.817 58.200 -0.022 0.000 0.995 38 S CB 1.698 64.855 63.200 -0.071 0.000 1.058 38 S HN 0.715 nan 8.310 nan 0.000 0.488 39 S N 2.717 118.101 115.700 -0.526 0.000 2.400 39 S HA -0.134 4.335 4.470 -0.002 0.000 0.232 39 S C 1.066 175.557 174.600 -0.182 0.000 1.025 39 S CA 1.345 59.132 58.200 -0.688 0.000 0.993 39 S CB -0.643 61.904 63.200 -1.088 0.000 0.808 39 S HN 0.797 nan 8.310 nan 0.000 0.478 40 D N 2.597 122.886 120.400 -0.185 0.000 2.123 40 D HA -0.188 4.451 4.640 -0.002 0.000 0.196 40 D C 2.278 178.478 176.300 -0.167 0.000 0.992 40 D CA 1.704 55.628 54.000 -0.127 0.000 0.833 40 D CB -0.589 40.145 40.800 -0.111 0.000 0.954 40 D HN 0.878 nan 8.370 nan 0.000 0.455 41 Q N -0.099 119.509 119.800 -0.321 0.000 2.508 41 Q HA -0.127 4.212 4.340 -0.002 0.000 0.214 41 Q C 1.091 176.775 176.000 -0.527 0.000 0.979 41 Q CA 0.953 56.485 55.803 -0.453 0.000 0.911 41 Q CB -0.420 27.975 28.738 -0.572 0.000 0.969 41 Q HN 0.316 nan 8.270 nan 0.000 0.504 42 F N 1.337 121.276 119.950 -0.018 0.000 2.695 42 F HA 0.235 4.761 4.527 -0.002 0.000 0.303 42 F C 0.839 176.642 175.800 0.004 0.000 1.091 42 F CA -0.931 57.074 58.000 0.008 0.000 1.300 42 F CB 0.359 39.383 39.000 0.040 0.000 1.071 42 F HN 0.016 nan 8.300 nan 0.000 0.578 43 R N 0.596 121.154 120.500 0.096 0.000 2.537 43 R HA 0.463 4.802 4.340 -0.002 0.000 0.280 43 R C 1.037 177.370 176.300 0.055 0.000 1.058 43 R CA 0.919 57.060 56.100 0.068 0.000 1.057 43 R CB 0.450 30.764 30.300 0.022 0.000 0.973 43 R HN 0.321 nan 8.270 nan 0.000 0.438 44 G N 1.612 110.446 108.800 0.057 0.000 2.238 44 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 44 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 44 G C -0.129 174.806 174.900 0.058 0.000 0.996 44 G CA 0.356 45.484 45.100 0.046 0.000 0.632 44 G HN 0.714 nan 8.290 nan 0.000 0.503 45 K N 0.462 120.913 120.400 0.086 0.000 2.482 45 K HA 0.635 4.954 4.320 -0.002 0.000 0.257 45 K C -0.310 176.345 176.600 0.092 0.000 0.969 45 K CA -0.347 55.991 56.287 0.085 0.000 0.842 45 K CB 1.560 34.118 32.500 0.097 0.000 1.359 45 K HN 0.094 nan 8.250 nan 0.000 0.441 46 S N 0.783 116.522 115.700 0.066 0.000 2.564 46 S HA 0.195 4.664 4.470 -0.002 0.000 0.278 46 S C -0.708 173.909 174.600 0.029 0.000 1.333 46 S CA -0.630 57.599 58.200 0.049 0.000 1.048 46 S CB 1.116 64.336 63.200 0.033 0.000 0.900 46 S HN 0.366 nan 8.310 nan 0.000 0.505 47 V N 5.047 124.954 119.914 -0.012 0.000 2.709 47 V HA 0.623 4.742 4.120 -0.002 0.000 0.308 47 V C -1.031 174.989 176.094 -0.124 0.000 1.062 47 V CA -0.942 61.284 62.300 -0.123 0.000 0.901 47 V CB 1.849 33.461 31.823 -0.350 0.000 1.003 47 V HN 0.809 nan 8.190 nan 0.000 0.425 48 L N 6.955 128.075 121.223 -0.171 0.000 2.287 48 L HA 0.619 4.958 4.340 -0.002 0.000 0.287 48 L C -1.144 175.565 176.870 -0.267 0.000 1.022 48 L CA -0.580 54.146 54.840 -0.191 0.000 0.814 48 L CB 1.224 43.142 42.059 -0.234 0.000 1.217 48 L HN 0.658 nan 8.230 nan 0.000 0.420 49 L N 4.877 125.967 121.223 -0.221 0.000 2.255 49 L HA 0.344 4.683 4.340 -0.002 0.000 0.289 49 L C -0.258 176.480 176.870 -0.220 0.000 1.046 49 L CA -0.394 54.291 54.840 -0.259 0.000 0.816 49 L CB 0.806 42.724 42.059 -0.235 0.000 1.197 49 L HN 0.604 nan 8.230 nan 0.000 0.427 50 N N 4.904 123.456 118.700 -0.246 0.000 2.521 50 N HA 0.387 5.126 4.740 -0.002 0.000 0.236 50 N C -0.859 174.622 175.510 -0.048 0.000 1.067 50 N CA -0.166 52.832 53.050 -0.086 0.000 0.939 50 N CB 0.369 38.821 38.487 -0.058 0.000 1.201 50 N HN 0.435 nan 8.380 nan 0.000 0.511 51 I N 4.569 125.108 120.570 -0.051 0.000 2.354 51 I HA 0.475 4.644 4.170 -0.002 0.000 0.292 51 I C -0.488 175.595 176.117 -0.057 0.000 0.989 51 I CA -0.864 60.299 61.300 -0.228 0.000 1.188 51 I CB 0.470 38.411 38.000 -0.098 0.000 1.342 51 I HN 0.353 nan 8.210 nan 0.000 0.457 52 F N 3.990 123.905 119.950 -0.059 0.000 2.741 52 F HA 0.570 5.096 4.527 -0.001 0.000 0.313 52 F C -2.570 173.204 175.800 -0.043 0.000 1.153 52 F CA -2.175 55.802 58.000 -0.037 0.000 0.931 52 F CB 0.305 39.283 39.000 -0.038 0.000 1.335 52 F HN 0.089 nan 8.300 nan 0.000 0.460 53 P HA -0.048 nan 4.420 nan 0.000 0.214 53 P C -0.095 177.310 177.300 0.176 0.000 1.163 53 P CA 1.864 65.049 63.100 0.142 0.000 0.889 53 P CB 0.149 31.915 31.700 0.111 0.000 0.790 54 S N -3.178 112.722 115.700 0.333 0.000 2.556 54 S HA 0.224 4.694 4.470 -0.002 0.000 0.280 54 S C 0.608 175.281 174.600 0.121 0.000 1.141 54 S CA -0.355 57.982 58.200 0.229 0.000 0.883 54 S CB 0.661 63.913 63.200 0.086 0.000 1.103 54 S HN -0.103 nan 8.310 nan 0.000 0.453 55 V N 0.506 120.439 119.914 0.032 0.000 2.720 55 V HA 0.046 4.165 4.120 -0.002 0.000 0.256 55 V C 0.949 176.863 176.094 -0.301 0.000 1.082 55 V CA 1.928 63.980 62.300 -0.413 0.000 1.101 55 V CB -0.509 30.960 31.823 -0.589 0.000 0.693 55 V HN 0.798 nan 8.190 nan 0.000 0.479 56 D N 1.804 122.161 120.400 -0.072 0.000 2.370 56 D HA 0.153 4.792 4.640 -0.002 0.000 0.230 56 D C 0.860 177.164 176.300 0.007 0.000 1.143 56 D CA 0.911 54.918 54.000 0.010 0.000 0.834 56 D CB 0.267 41.094 40.800 0.045 0.000 0.944 56 D HN 0.801 nan 8.370 nan 0.000 0.504 57 T N -3.028 111.509 114.554 -0.028 0.000 2.887 57 T HA 0.399 4.748 4.350 -0.002 0.000 0.288 57 T C -2.187 172.485 174.700 -0.048 0.000 1.021 57 T CA -1.853 60.236 62.100 -0.019 0.000 1.000 57 T CB 2.993 71.860 68.868 -0.002 0.000 1.034 57 T HN -0.343 nan 8.240 nan 0.000 0.467 58 P HA 0.005 nan 4.420 nan 0.000 0.216 58 P C 1.729 179.009 177.300 -0.033 0.000 1.153 58 P CA 0.357 63.450 63.100 -0.012 0.000 0.844 58 P CB -0.082 31.622 31.700 0.005 0.000 0.787 59 V N 0.101 119.993 119.914 -0.036 0.000 2.358 59 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 59 V C 2.542 178.581 176.094 -0.092 0.000 1.047 59 V CA 2.238 64.518 62.300 -0.034 0.000 1.035 59 V CB -1.468 30.347 31.823 -0.012 0.000 0.658 59 V HN 0.138 nan 8.190 nan 0.000 0.452 60 S N 0.444 116.040 115.700 -0.173 0.000 2.353 60 S HA -0.241 4.228 4.470 -0.002 0.000 0.222 60 S C 2.252 176.507 174.600 -0.575 0.000 1.035 60 S CA 1.637 59.572 58.200 -0.441 0.000 1.025 60 S CB -0.624 62.310 63.200 -0.442 0.000 0.902 60 S HN 0.660 nan 8.310 nan 0.000 0.440 61 A N 1.113 123.696 122.820 -0.395 0.000 1.908 61 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 61 A C 2.327 179.880 177.584 -0.051 0.000 1.181 61 A CA 2.165 54.035 52.037 -0.279 0.000 0.627 61 A CB -1.374 17.634 19.000 0.012 0.000 0.818 61 A HN 0.497 nan 8.150 nan 0.000 0.445 62 T N 0.435 114.964 114.554 -0.042 0.000 2.788 62 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 62 T C 2.357 177.053 174.700 -0.006 0.000 1.044 62 T CA 1.963 64.059 62.100 -0.007 0.000 1.139 62 T CB -0.433 68.438 68.868 0.004 0.000 0.867 62 T HN 0.837 nan 8.240 nan 0.000 0.454 63 S N 1.253 116.962 115.700 0.015 0.000 2.382 63 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 63 S C 2.165 176.867 174.600 0.170 0.000 1.027 63 S CA 1.049 59.352 58.200 0.171 0.000 0.991 63 S CB -0.915 62.401 63.200 0.194 0.000 0.823 63 S HN 0.305 nan 8.310 nan 0.000 0.469 64 V N 2.730 122.656 119.914 0.019 0.000 2.295 64 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 64 V C 2.973 179.157 176.094 0.150 0.000 1.049 64 V CA 2.172 64.532 62.300 0.099 0.000 1.024 64 V CB -0.860 30.937 31.823 -0.044 0.000 0.648 64 V HN 0.485 nan 8.190 nan 0.000 0.447 65 R N -0.184 120.383 120.500 0.112 0.000 2.091 65 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 65 R C 2.367 178.639 176.300 -0.046 0.000 1.136 65 R CA 1.963 58.098 56.100 0.058 0.000 0.959 65 R CB -0.796 29.527 30.300 0.037 0.000 0.856 65 R HN 0.507 nan 8.270 nan 0.000 0.437 66 T N 0.762 115.213 114.554 -0.172 0.000 2.770 66 T HA -0.063 4.287 4.350 -0.002 0.000 0.263 66 T C 1.464 175.952 174.700 -0.354 0.000 1.039 66 T CA 1.112 62.950 62.100 -0.436 0.000 1.142 66 T CB -0.228 68.036 68.868 -1.006 0.000 0.868 66 T HN 0.051 nan 8.240 nan 0.000 0.435 67 F N 1.697 121.581 119.950 -0.110 0.000 2.171 67 F HA -0.029 4.497 4.527 -0.001 0.000 0.300 67 F C 2.223 178.018 175.800 -0.008 0.000 1.090 67 F CA 0.740 58.736 58.000 -0.007 0.000 1.293 67 F CB -0.709 38.341 39.000 0.084 0.000 1.013 67 F HN 0.159 nan 8.300 nan 0.000 0.486 68 D N -0.010 120.494 120.400 0.174 0.000 2.104 68 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 68 D C 2.304 178.637 176.300 0.056 0.000 0.994 68 D CA 1.425 55.490 54.000 0.107 0.000 0.830 68 D CB -0.200 40.654 40.800 0.089 0.000 0.959 68 D HN 0.199 nan 8.370 nan 0.000 0.452 69 E N 0.077 120.283 120.200 0.009 0.000 2.058 69 E HA -0.230 4.120 4.350 -0.002 0.000 0.194 69 E C 2.050 178.643 176.600 -0.011 0.000 0.997 69 E CA 0.983 57.370 56.400 -0.022 0.000 0.801 69 E CB 0.060 29.719 29.700 -0.069 0.000 0.746 69 E HN 0.231 nan 8.360 nan 0.000 0.450 70 R N -0.020 120.476 120.500 -0.007 0.000 2.073 70 R HA 0.027 4.366 4.340 -0.002 0.000 0.229 70 R C 2.298 178.634 176.300 0.060 0.000 1.120 70 R CA 1.097 57.208 56.100 0.018 0.000 0.967 70 R CB -0.885 29.428 30.300 0.021 0.000 0.862 70 R HN 0.215 nan 8.270 nan 0.000 0.436 71 A N 1.242 124.120 122.820 0.095 0.000 2.014 71 A HA 0.072 4.391 4.320 -0.002 0.000 0.218 71 A C 2.324 179.941 177.584 0.055 0.000 1.163 71 A CA 1.335 53.422 52.037 0.084 0.000 0.652 71 A CB -0.348 18.708 19.000 0.094 0.000 0.808 71 A HN 0.310 nan 8.150 nan 0.000 0.449 72 A N 0.039 122.886 122.820 0.046 0.000 1.933 72 A HA 0.173 4.493 4.320 -0.002 0.000 0.218 72 A C 2.454 180.053 177.584 0.025 0.000 1.175 72 A CA 1.962 54.018 52.037 0.033 0.000 0.628 72 A CB -0.849 18.166 19.000 0.025 0.000 0.814 72 A HN 0.912 nan 8.150 nan 0.000 0.444 73 A N 0.178 123.010 122.820 0.021 0.000 1.854 73 A HA -0.036 4.283 4.320 -0.002 0.000 0.214 73 A C 2.487 180.083 177.584 0.020 0.000 1.192 73 A CA 2.210 54.256 52.037 0.016 0.000 0.611 73 A CB -0.924 18.081 19.000 0.009 0.000 0.832 73 A HN 0.943 nan 8.150 nan 0.000 0.442 74 S N -1.731 113.985 115.700 0.026 0.000 2.461 74 S HA 0.327 4.796 4.470 -0.002 0.000 0.228 74 S C 1.515 176.132 174.600 0.030 0.000 1.005 74 S CA 1.096 59.312 58.200 0.027 0.000 0.942 74 S CB -0.461 62.758 63.200 0.032 0.000 0.776 74 S HN 1.969 nan 8.310 nan 0.000 0.514 75 G N 1.391 110.210 108.800 0.033 0.000 2.160 75 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.251 75 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.251 75 G C 0.250 175.174 174.900 0.040 0.000 1.008 75 G CA 0.064 45.185 45.100 0.036 0.000 0.724 75 G HN 1.257 nan 8.290 nan 0.000 0.514 76 A N -0.074 122.770 122.820 0.040 0.000 2.483 76 A HA 0.584 4.903 4.320 -0.002 0.000 0.238 76 A C 0.925 178.528 177.584 0.032 0.000 1.070 76 A CA 1.164 53.223 52.037 0.035 0.000 0.770 76 A CB 0.288 19.310 19.000 0.037 0.000 1.008 76 A HN 0.935 nan 8.150 nan 0.000 0.497 77 T N 2.318 116.887 114.554 0.025 0.000 2.723 77 T HA 0.443 4.792 4.350 -0.002 0.000 0.297 77 T C -0.250 174.410 174.700 -0.067 0.000 0.925 77 T CA -0.152 61.958 62.100 0.016 0.000 1.030 77 T CB 0.149 69.061 68.868 0.073 0.000 0.905 77 T HN 0.409 nan 8.240 nan 0.000 0.502 78 V N 5.090 124.964 119.914 -0.067 0.000 2.444 78 V HA 0.459 4.578 4.120 -0.002 0.000 0.294 78 V C -0.422 175.596 176.094 -0.127 0.000 1.022 78 V CA -0.923 61.287 62.300 -0.150 0.000 0.850 78 V CB 1.697 33.430 31.823 -0.151 0.000 0.992 78 V HN 0.640 nan 8.190 nan 0.000 0.426 79 L N 5.181 126.279 121.223 -0.208 0.000 2.296 79 L HA 0.590 4.929 4.340 -0.002 0.000 0.286 79 L C -0.392 176.357 176.870 -0.202 0.000 1.023 79 L CA 0.183 54.906 54.840 -0.195 0.000 0.812 79 L CB 1.315 43.189 42.059 -0.309 0.000 1.223 79 L HN 0.760 nan 8.230 nan 0.000 0.421 80 C N 5.010 124.238 119.300 -0.120 0.000 2.223 80 C HA 0.594 5.053 4.460 -0.002 0.000 0.324 80 C C -0.091 174.715 174.990 -0.307 0.000 1.196 80 C CA -0.878 58.114 59.018 -0.044 0.000 1.628 80 C CB 0.063 27.914 27.740 0.185 0.000 2.229 80 C HN 0.505 nan 8.230 nan 0.000 0.486 81 V N 4.916 124.461 119.914 -0.615 0.000 2.417 81 V HA 0.811 4.930 4.120 -0.002 0.000 0.291 81 V C 0.122 175.620 176.094 -0.993 0.000 1.024 81 V CA 0.055 61.874 62.300 -0.802 0.000 0.861 81 V CB 1.507 32.719 31.823 -1.019 0.000 0.985 81 V HN 0.984 nan 8.190 nan 0.000 0.436 82 S N 3.813 119.074 115.700 -0.730 0.000 2.643 82 S HA 0.515 4.984 4.470 -0.002 0.000 0.270 82 S C -0.147 174.287 174.600 -0.277 0.000 1.166 82 S CA -0.909 56.948 58.200 -0.570 0.000 0.815 82 S CB 2.010 64.854 63.200 -0.594 0.000 1.139 82 S HN 0.358 nan 8.310 nan 0.000 0.472 83 K N 0.793 121.104 120.400 -0.149 0.000 2.444 83 K HA 0.175 4.494 4.320 -0.002 0.000 0.193 83 K C -0.422 176.178 176.600 -0.000 0.000 1.024 83 K CA 0.095 56.364 56.287 -0.030 0.000 1.077 83 K CB -0.492 32.011 32.500 0.004 0.000 0.833 83 K HN 0.589 nan 8.250 nan 0.000 0.517 84 D N 1.481 121.857 120.400 -0.040 0.000 2.478 84 D HA -0.061 4.578 4.640 -0.002 0.000 0.234 84 D C 0.730 176.978 176.300 -0.087 0.000 1.154 84 D CA 0.430 54.410 54.000 -0.033 0.000 0.874 84 D CB 0.938 41.727 40.800 -0.019 0.000 1.198 84 D HN -0.027 nan 8.370 nan 0.000 0.455 85 L N 2.939 124.080 121.223 -0.136 0.000 2.467 85 L HA 0.024 4.364 4.340 -0.002 0.000 0.270 85 L C -1.117 175.551 176.870 -0.336 0.000 1.205 85 L CA -1.370 53.249 54.840 -0.368 0.000 0.828 85 L CB 0.095 41.994 42.059 -0.267 0.000 1.101 85 L HN 0.167 nan 8.230 nan 0.000 0.479 86 P HA -0.196 nan 4.420 nan 0.000 0.216 86 P C 1.218 178.305 177.300 -0.355 0.000 1.150 86 P CA 1.585 64.404 63.100 -0.469 0.000 0.843 86 P CB 0.099 31.390 31.700 -0.682 0.000 0.787 87 F N -0.393 119.501 119.950 -0.094 0.000 2.216 87 F HA -0.095 4.431 4.527 -0.002 0.000 0.300 87 F C 2.411 178.206 175.800 -0.010 0.000 1.085 87 F CA 1.051 59.023 58.000 -0.046 0.000 1.326 87 F CB -1.750 37.214 39.000 -0.059 0.000 1.027 87 F HN -0.104 nan 8.300 nan 0.000 0.497 88 A N -0.066 122.843 122.820 0.147 0.000 1.898 88 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 88 A C 2.207 179.871 177.584 0.134 0.000 1.181 88 A CA 1.534 53.644 52.037 0.121 0.000 0.620 88 A CB -0.797 18.251 19.000 0.081 0.000 0.819 88 A HN 0.441 nan 8.150 nan 0.000 0.442 89 Q N -0.642 119.206 119.800 0.080 0.000 2.050 89 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 89 Q C 2.248 178.341 176.000 0.154 0.000 0.980 89 Q CA 1.731 57.596 55.803 0.103 0.000 0.840 89 Q CB -0.204 28.552 28.738 0.030 0.000 0.898 89 Q HN 0.686 nan 8.270 nan 0.000 0.424 90 K N 0.907 121.366 120.400 0.099 0.000 2.057 90 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 90 K C 2.227 178.898 176.600 0.118 0.000 1.049 90 K CA 0.982 57.329 56.287 0.099 0.000 0.931 90 K CB -0.053 32.493 32.500 0.076 0.000 0.714 90 K HN 0.012 nan 8.250 nan 0.000 0.440 91 R N 0.101 120.681 120.500 0.134 0.000 2.096 91 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 91 R C 2.215 178.582 176.300 0.111 0.000 1.127 91 R CA 1.526 57.692 56.100 0.110 0.000 0.968 91 R CB -0.459 29.909 30.300 0.113 0.000 0.861 91 R HN 0.254 nan 8.270 nan 0.000 0.440 92 F N 0.975 120.944 119.950 0.032 0.000 2.075 92 F HA -0.254 4.272 4.527 -0.001 0.000 0.297 92 F C 2.421 178.232 175.800 0.018 0.000 1.113 92 F CA 1.812 59.826 58.000 0.022 0.000 1.218 92 F CB -0.626 38.390 39.000 0.027 0.000 0.984 92 F HN 0.045 nan 8.300 nan 0.000 0.472 93 C N 0.732 120.164 119.300 0.220 0.000 2.413 93 C HA -0.123 4.336 4.460 -0.002 0.000 0.277 93 C C 3.044 178.025 174.990 -0.015 0.000 1.265 93 C CA 1.312 60.398 59.018 0.113 0.000 1.752 93 C CB -1.981 25.853 27.740 0.157 0.000 1.998 93 C HN 0.754 nan 8.230 nan 0.000 0.489 94 G N -0.166 108.630 108.800 -0.006 0.000 2.408 94 G HA2 0.112 4.071 3.960 -0.002 0.000 0.215 94 G HA3 0.112 4.071 3.960 -0.002 0.000 0.215 94 G C 1.854 176.711 174.900 -0.071 0.000 1.156 94 G CA 0.838 45.924 45.100 -0.023 0.000 0.793 94 G HN 0.592 nan 8.290 nan 0.000 0.535 95 A N 0.956 123.709 122.820 -0.112 0.000 1.933 95 A HA 0.010 4.329 4.320 -0.002 0.000 0.218 95 A C 2.136 179.598 177.584 -0.203 0.000 1.175 95 A CA 1.688 53.637 52.037 -0.146 0.000 0.628 95 A CB -0.183 18.723 19.000 -0.156 0.000 0.814 95 A HN 0.333 nan 8.150 nan 0.000 0.444 96 E N -1.449 118.560 120.200 -0.317 0.000 2.447 96 E HA 0.168 4.517 4.350 -0.002 0.000 0.195 96 E C 1.143 177.645 176.600 -0.163 0.000 1.028 96 E CA 0.604 56.815 56.400 -0.315 0.000 0.876 96 E CB -0.099 29.248 29.700 -0.587 0.000 0.885 96 E HN 0.786 nan 8.360 nan 0.000 0.500 97 G N 2.821 111.554 108.800 -0.112 0.000 2.176 97 G HA2 -0.282 3.678 3.960 -0.002 0.000 0.252 97 G HA3 -0.282 3.678 3.960 -0.002 0.000 0.252 97 G C 0.468 175.351 174.900 -0.029 0.000 1.024 97 G CA 0.769 45.836 45.100 -0.056 0.000 0.755 97 G HN 0.288 nan 8.290 nan 0.000 0.507 98 T N -2.238 112.305 114.554 -0.018 0.000 3.414 98 T HA 0.581 4.930 4.350 -0.002 0.000 0.304 98 T C 0.839 175.573 174.700 0.057 0.000 1.241 98 T CA 0.018 62.140 62.100 0.037 0.000 1.076 98 T CB 1.129 70.060 68.868 0.105 0.000 1.134 98 T HN 0.385 nan 8.240 nan 0.000 0.759 99 E N 1.450 121.673 120.200 0.039 0.000 2.442 99 E HA 0.023 4.373 4.350 -0.002 0.000 0.195 99 E C 1.550 178.180 176.600 0.049 0.000 1.030 99 E CA 0.077 56.502 56.400 0.041 0.000 0.869 99 E CB 0.193 29.909 29.700 0.027 0.000 0.857 99 E HN 0.685 nan 8.360 nan 0.000 0.505 100 N N 0.746 119.479 118.700 0.055 0.000 2.424 100 N HA -0.016 4.723 4.740 -0.002 0.000 0.178 100 N C 0.711 176.261 175.510 0.067 0.000 1.060 100 N CA 0.208 53.292 53.050 0.057 0.000 0.901 100 N CB 0.831 39.351 38.487 0.054 0.000 0.979 100 N HN -0.020 nan 8.380 nan 0.000 0.451 101 V N -0.495 119.467 119.914 0.080 0.000 2.743 101 V HA 0.408 4.527 4.120 -0.002 0.000 0.301 101 V C 0.063 176.200 176.094 0.072 0.000 1.057 101 V CA -0.796 61.550 62.300 0.077 0.000 1.006 101 V CB 1.841 33.728 31.823 0.107 0.000 1.024 101 V HN -0.004 nan 8.190 nan 0.000 0.473 102 M N 5.822 125.456 119.600 0.056 0.000 2.066 102 M HA 0.523 5.002 4.480 -0.002 0.000 0.340 102 M C -2.674 173.645 176.300 0.032 0.000 1.053 102 M CA -2.102 53.234 55.300 0.061 0.000 0.983 102 M CB 2.001 34.657 32.600 0.095 0.000 1.520 102 M HN 0.599 nan 8.290 nan 0.000 0.428 103 P HA 0.440 nan 4.420 nan 0.000 0.277 103 P C -1.682 175.593 177.300 -0.041 0.000 1.240 103 P CA -0.388 62.713 63.100 0.003 0.000 0.798 103 P CB 1.150 32.872 31.700 0.036 0.000 0.979 104 A N 0.965 123.714 122.820 -0.119 0.000 2.456 104 A HA 0.521 4.840 4.320 -0.002 0.000 0.288 104 A C -0.611 176.841 177.584 -0.220 0.000 1.042 104 A CA -0.517 51.429 52.037 -0.152 0.000 0.738 104 A CB 1.047 19.922 19.000 -0.209 0.000 1.266 104 A HN 0.409 nan 8.150 nan 0.000 0.407 105 S N 1.375 117.001 115.700 -0.124 0.000 2.462 105 S HA 0.589 5.058 4.470 -0.002 0.000 0.294 105 S C 0.815 175.388 174.600 -0.045 0.000 1.144 105 S CA 0.234 58.394 58.200 -0.067 0.000 1.088 105 S CB 1.196 64.430 63.200 0.056 0.000 1.009 105 S HN 1.780 nan 8.310 nan 0.000 0.484 106 A N 4.548 127.313 122.820 -0.092 0.000 2.370 106 A HA 0.242 4.561 4.320 -0.002 0.000 0.238 106 A C 1.103 178.689 177.584 0.004 0.000 1.289 106 A CA -0.279 51.722 52.037 -0.060 0.000 0.885 106 A CB -0.903 18.045 19.000 -0.086 0.000 0.961 106 A HN 1.044 nan 8.150 nan 0.000 0.499 107 F N 1.043 120.952 119.950 -0.069 0.000 2.333 107 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 107 F C 1.508 177.302 175.800 -0.011 0.000 1.083 107 F CA 1.287 59.265 58.000 -0.037 0.000 1.395 107 F CB 0.024 39.001 39.000 -0.038 0.000 1.056 107 F HN 0.298 nan 8.300 nan 0.000 0.529 108 R N -0.337 119.639 120.500 -0.873 0.000 2.642 108 R HA 0.387 4.726 4.340 -0.002 0.000 0.435 108 R C -1.127 174.989 176.300 -0.307 0.000 1.046 108 R CA -0.496 55.203 56.100 -0.669 0.000 1.103 108 R CB -0.275 29.448 30.300 -0.961 0.000 1.425 108 R HN 0.157 nan 8.270 nan 0.000 0.586 109 D N 0.378 120.677 120.400 -0.168 0.000 2.531 109 D HA 0.102 4.741 4.640 -0.002 0.000 0.244 109 D C 0.199 176.518 176.300 0.032 0.000 1.090 109 D CA -0.506 53.472 54.000 -0.037 0.000 0.989 109 D CB 2.223 43.034 40.800 0.020 0.000 1.433 109 D HN 0.104 nan 8.370 nan 0.000 0.492 110 S N -0.328 115.418 115.700 0.078 0.000 2.631 110 S HA -0.021 4.448 4.470 -0.002 0.000 0.217 110 S C 1.625 176.311 174.600 0.144 0.000 0.958 110 S CA -0.373 57.879 58.200 0.087 0.000 0.920 110 S CB -0.398 62.835 63.200 0.055 0.000 0.776 110 S HN 0.478 nan 8.310 nan 0.000 0.517 111 F N 3.398 123.383 119.950 0.058 0.000 2.063 111 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 111 F C 2.313 178.179 175.800 0.111 0.000 1.099 111 F CA 1.962 60.017 58.000 0.091 0.000 1.220 111 F CB -0.969 37.983 39.000 -0.080 0.000 0.972 111 F HN 0.354 nan 8.300 nan 0.000 0.487 112 G N -1.176 107.767 108.800 0.238 0.000 2.408 112 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 112 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 112 G C 1.359 176.282 174.900 0.038 0.000 1.150 112 G CA 0.959 46.142 45.100 0.138 0.000 0.776 112 G HN 0.400 nan 8.290 nan 0.000 0.542 113 E N 1.035 121.251 120.200 0.027 0.000 2.046 113 E HA -0.023 4.326 4.350 -0.002 0.000 0.190 113 E C 2.227 178.801 176.600 -0.042 0.000 0.982 113 E CA 1.113 57.511 56.400 -0.004 0.000 0.800 113 E CB -0.161 29.540 29.700 0.002 0.000 0.756 113 E HN 0.264 nan 8.360 nan 0.000 0.449 114 D N -0.350 120.015 120.400 -0.058 0.000 2.117 114 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 114 D C 1.379 177.502 176.300 -0.296 0.000 0.987 114 D CA 1.118 55.031 54.000 -0.144 0.000 0.829 114 D CB -0.217 40.519 40.800 -0.107 0.000 0.961 114 D HN 0.290 nan 8.370 nan 0.000 0.460 115 Y N -0.009 120.085 120.300 -0.344 0.000 2.490 115 Y HA 0.237 4.787 4.550 -0.001 0.000 0.281 115 Y C 1.770 177.562 175.900 -0.180 0.000 1.174 115 Y CA 0.386 58.288 58.100 -0.330 0.000 1.295 115 Y CB 0.214 38.321 38.460 -0.589 0.000 1.062 115 Y HN 0.022 nan 8.280 nan 0.000 0.522 116 G N 0.396 109.177 108.800 -0.032 0.000 2.198 116 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 116 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 116 G C 0.775 175.689 174.900 0.023 0.000 1.025 116 G CA 0.716 45.812 45.100 -0.007 0.000 0.769 116 G HN 0.511 nan 8.290 nan 0.000 0.507 117 V N -3.622 116.313 119.914 0.035 0.000 3.643 117 V HA 0.350 4.469 4.120 -0.002 0.000 0.280 117 V C 1.312 177.432 176.094 0.045 0.000 1.351 117 V CA 0.815 63.144 62.300 0.048 0.000 1.073 117 V CB -0.062 31.801 31.823 0.066 0.000 0.863 117 V HN 0.268 nan 8.190 nan 0.000 0.436 118 T N 3.274 117.852 114.554 0.040 0.000 2.908 118 T HA 0.371 4.720 4.350 -0.002 0.000 0.301 118 T C 0.183 174.894 174.700 0.018 0.000 1.019 118 T CA 0.472 62.590 62.100 0.031 0.000 1.152 118 T CB 0.399 69.283 68.868 0.028 0.000 0.966 118 T HN 0.299 nan 8.240 nan 0.000 0.540 119 I N 2.575 123.155 120.570 0.017 0.000 2.529 119 I HA 0.207 4.376 4.170 -0.002 0.000 0.284 119 I C 1.392 177.505 176.117 -0.007 0.000 1.082 119 I CA -0.359 60.946 61.300 0.009 0.000 1.406 119 I CB 1.039 39.048 38.000 0.016 0.000 1.405 119 I HN 0.769 nan 8.210 nan 0.000 0.548 120 A N 4.581 127.384 122.820 -0.028 0.000 1.975 120 A HA 0.007 4.326 4.320 -0.002 0.000 0.215 120 A C 0.328 177.890 177.584 -0.036 0.000 1.170 120 A CA 1.022 53.029 52.037 -0.050 0.000 0.656 120 A CB -0.330 18.602 19.000 -0.112 0.000 0.821 120 A HN 0.855 nan 8.150 nan 0.000 0.449 121 D N -4.527 115.858 120.400 -0.024 0.000 2.596 121 D HA 0.510 5.149 4.640 -0.002 0.000 0.262 121 D C 0.309 176.607 176.300 -0.003 0.000 1.210 121 D CA 0.007 53.997 54.000 -0.016 0.000 0.873 121 D CB 0.355 41.142 40.800 -0.022 0.000 1.408 121 D HN 1.072 nan 8.370 nan 0.000 0.441 122 G N -0.231 108.569 108.800 -0.000 0.000 2.750 122 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.228 122 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.228 122 G C -1.496 173.408 174.900 0.008 0.000 1.367 122 G CA -0.270 44.833 45.100 0.005 0.000 0.871 122 G HN 0.633 nan 8.290 nan 0.000 0.560 123 P HA -0.159 nan 4.420 nan 0.000 0.218 123 P C 1.609 178.919 177.300 0.015 0.000 1.150 123 P CA 2.227 65.335 63.100 0.013 0.000 0.841 123 P CB -0.028 31.680 31.700 0.014 0.000 0.784 124 M N -1.811 117.799 119.600 0.016 0.000 2.383 124 M HA 0.231 4.710 4.480 -0.002 0.000 0.247 124 M C 0.511 176.822 176.300 0.017 0.000 1.117 124 M CA -0.457 54.854 55.300 0.019 0.000 0.995 124 M CB 0.209 32.822 32.600 0.023 0.000 1.480 124 M HN -0.218 nan 8.290 nan 0.000 0.485 125 A N 1.058 123.885 122.820 0.012 0.000 2.583 125 A HA 0.290 4.609 4.320 -0.002 0.000 0.249 125 A C 1.405 178.997 177.584 0.013 0.000 1.035 125 A CA 1.387 53.429 52.037 0.008 0.000 0.777 125 A CB -0.623 18.379 19.000 0.003 0.000 0.942 125 A HN 0.886 nan 8.150 nan 0.000 0.516 126 G N 1.374 110.182 108.800 0.014 0.000 2.232 126 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.226 126 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.226 126 G C 0.193 175.107 174.900 0.023 0.000 0.996 126 G CA 0.142 45.253 45.100 0.019 0.000 0.626 126 G HN 0.853 nan 8.290 nan 0.000 0.509 127 L N 1.220 122.456 121.223 0.022 0.000 2.456 127 L HA 0.604 4.943 4.340 -0.002 0.000 0.257 127 L C 1.014 177.895 176.870 0.018 0.000 1.162 127 L CA -0.910 53.942 54.840 0.020 0.000 0.808 127 L CB 0.748 42.823 42.059 0.027 0.000 1.136 127 L HN 0.044 nan 8.230 nan 0.000 0.466 128 L N 1.656 122.881 121.223 0.004 0.000 2.305 128 L HA 0.447 4.786 4.340 -0.002 0.000 0.281 128 L C 0.596 177.481 176.870 0.024 0.000 1.085 128 L CA -0.488 54.357 54.840 0.009 0.000 0.813 128 L CB 1.115 43.160 42.059 -0.024 0.000 1.157 128 L HN 0.704 nan 8.230 nan 0.000 0.436 129 A N 4.054 126.897 122.820 0.037 0.000 2.429 129 A HA 0.191 4.510 4.320 -0.002 0.000 0.242 129 A C 0.362 177.982 177.584 0.060 0.000 1.088 129 A CA -0.221 51.844 52.037 0.047 0.000 0.784 129 A CB 0.159 19.185 19.000 0.043 0.000 1.038 129 A HN 0.838 nan 8.150 nan 0.000 0.501 130 R N 0.131 120.676 120.500 0.074 0.000 2.316 130 R HA 0.474 4.813 4.340 -0.002 0.000 0.314 130 R C -0.289 176.055 176.300 0.074 0.000 1.069 130 R CA 0.679 56.838 56.100 0.099 0.000 0.959 130 R CB 0.083 30.439 30.300 0.092 0.000 0.987 130 R HN 0.926 nan 8.270 nan 0.000 0.446 131 A N 5.046 127.914 122.820 0.080 0.000 2.609 131 A HA 0.589 4.908 4.320 -0.002 0.000 0.291 131 A C -1.605 176.025 177.584 0.076 0.000 1.096 131 A CA -0.810 51.265 52.037 0.064 0.000 0.684 131 A CB 1.461 20.489 19.000 0.048 0.000 1.282 131 A HN 0.500 nan 8.150 nan 0.000 0.412 132 I N 0.951 121.573 120.570 0.088 0.000 2.545 132 I HA 0.572 4.741 4.170 -0.002 0.000 0.292 132 I C -0.812 175.368 176.117 0.106 0.000 1.040 132 I CA -0.775 60.593 61.300 0.113 0.000 1.068 132 I CB 1.392 39.537 38.000 0.242 0.000 1.251 132 I HN 0.319 nan 8.210 nan 0.000 0.424 133 V N 6.275 126.234 119.914 0.075 0.000 2.525 133 V HA 0.421 4.540 4.120 -0.002 0.000 0.299 133 V C -0.171 175.986 176.094 0.105 0.000 1.034 133 V CA -0.753 61.610 62.300 0.106 0.000 0.863 133 V CB 2.440 34.326 31.823 0.105 0.000 0.999 133 V HN 0.420 nan 8.190 nan 0.000 0.423 134 V N 6.407 126.432 119.914 0.185 0.000 2.350 134 V HA 0.464 4.583 4.120 -0.002 0.000 0.276 134 V C -0.006 176.160 176.094 0.120 0.000 1.028 134 V CA -0.298 62.075 62.300 0.123 0.000 0.860 134 V CB 1.404 33.303 31.823 0.126 0.000 0.990 134 V HN 0.677 nan 8.190 nan 0.000 0.453 135 I N 4.557 125.180 120.570 0.090 0.000 2.315 135 I HA 0.463 4.633 4.170 -0.002 0.000 0.291 135 I C 1.228 177.392 176.117 0.078 0.000 1.006 135 I CA -0.048 61.314 61.300 0.103 0.000 1.265 135 I CB 1.238 39.318 38.000 0.133 0.000 1.387 135 I HN 0.696 nan 8.210 nan 0.000 0.475 136 G N 3.542 112.388 108.800 0.076 0.000 2.683 136 G HA2 0.302 4.261 3.960 -0.002 0.000 0.260 136 G HA3 0.302 4.261 3.960 -0.002 0.000 0.260 136 G C 1.017 175.956 174.900 0.064 0.000 1.238 136 G CA 0.128 45.265 45.100 0.063 0.000 0.934 136 G HN 0.791 nan 8.290 nan 0.000 0.534 137 A N -0.135 122.718 122.820 0.056 0.000 1.933 137 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 137 A C 1.978 179.592 177.584 0.050 0.000 1.175 137 A CA 2.193 54.263 52.037 0.056 0.000 0.628 137 A CB -0.451 18.576 19.000 0.045 0.000 0.814 137 A HN 0.682 nan 8.150 nan 0.000 0.444 138 D N -1.696 118.729 120.400 0.043 0.000 2.350 138 D HA 0.177 4.816 4.640 -0.002 0.000 0.216 138 D C 1.249 177.571 176.300 0.037 0.000 0.968 138 D CA 1.159 55.179 54.000 0.035 0.000 0.894 138 D CB -0.751 40.066 40.800 0.029 0.000 0.909 138 D HN 0.907 nan 8.370 nan 0.000 0.520 139 G N -0.408 108.422 108.800 0.051 0.000 2.157 139 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 139 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 139 G C -0.009 174.923 174.900 0.054 0.000 0.979 139 G CA -0.015 45.118 45.100 0.056 0.000 0.650 139 G HN 0.420 nan 8.290 nan 0.000 0.529 140 N N -0.360 118.370 118.700 0.049 0.000 2.495 140 N HA 0.524 5.264 4.740 -0.002 0.000 0.280 140 N C 0.423 175.971 175.510 0.062 0.000 1.168 140 N CA -0.396 52.680 53.050 0.043 0.000 0.978 140 N CB 1.631 40.136 38.487 0.031 0.000 1.191 140 N HN 0.060 nan 8.380 nan 0.000 0.497 141 V N 1.418 121.366 119.914 0.057 0.000 2.508 141 V HA 0.198 4.317 4.120 -0.002 0.000 0.281 141 V C 1.213 177.352 176.094 0.075 0.000 1.041 141 V CA 0.035 62.381 62.300 0.076 0.000 1.016 141 V CB 0.634 32.489 31.823 0.054 0.000 0.984 141 V HN 0.855 nan 8.190 nan 0.000 0.478 142 A N 4.797 127.681 122.820 0.106 0.000 2.115 142 A HA 0.352 4.671 4.320 -0.002 0.000 0.211 142 A C 0.290 177.994 177.584 0.201 0.000 1.169 142 A CA 0.405 52.518 52.037 0.125 0.000 0.787 142 A CB 0.212 19.284 19.000 0.119 0.000 0.858 142 A HN 0.936 nan 8.150 nan 0.000 0.474 143 Y N -0.771 119.550 120.300 0.035 0.000 2.452 143 Y HA 0.406 4.956 4.550 -0.001 0.000 0.323 143 Y C -1.056 174.867 175.900 0.037 0.000 1.244 143 Y CA -0.269 57.851 58.100 0.033 0.000 1.158 143 Y CB 0.640 39.120 38.460 0.033 0.000 1.332 143 Y HN 0.163 nan 8.280 nan 0.000 0.456 144 T N 2.374 116.492 114.554 -0.727 0.000 2.916 144 T HA 0.632 4.982 4.350 -0.002 0.000 0.305 144 T C -1.534 172.764 174.700 -0.670 0.000 1.119 144 T CA -0.832 60.995 62.100 -0.454 0.000 1.008 144 T CB 2.266 71.022 68.868 -0.187 0.000 1.129 144 T HN 0.733 nan 8.240 nan 0.000 0.480 145 E N 1.729 121.783 120.200 -0.243 0.000 2.278 145 E HA 0.465 4.814 4.350 -0.002 0.000 0.272 145 E C -1.827 174.756 176.600 -0.029 0.000 0.890 145 E CA -0.925 55.408 56.400 -0.112 0.000 0.770 145 E CB 1.889 31.615 29.700 0.044 0.000 1.212 145 E HN 0.597 nan 8.360 nan 0.000 0.415 146 L N 5.893 127.097 121.223 -0.031 0.000 2.259 146 L HA 0.281 4.620 4.340 -0.002 0.000 0.288 146 L C -1.001 175.871 176.870 0.003 0.000 1.051 146 L CA -0.491 54.347 54.840 -0.003 0.000 0.824 146 L CB 1.182 43.238 42.059 -0.005 0.000 1.206 146 L HN 0.350 nan 8.230 nan 0.000 0.429 147 V N 8.976 128.900 119.914 0.016 0.000 2.493 147 V HA 0.058 4.177 4.120 -0.002 0.000 0.292 147 V C -1.227 174.874 176.094 0.011 0.000 1.016 147 V CA -0.692 61.615 62.300 0.012 0.000 1.097 147 V CB 0.365 32.197 31.823 0.014 0.000 0.947 147 V HN 0.740 nan 8.190 nan 0.000 0.479 148 P HA -0.097 nan 4.420 nan 0.000 0.216 148 P C 0.342 177.648 177.300 0.010 0.000 1.150 148 P CA 1.082 64.186 63.100 0.006 0.000 0.837 148 P CB 0.355 32.057 31.700 0.002 0.000 0.786 149 E N -1.203 119.004 120.200 0.010 0.000 2.234 149 E HA 0.207 4.556 4.350 -0.002 0.000 0.266 149 E C 0.837 177.447 176.600 0.016 0.000 0.877 149 E CA -0.514 55.893 56.400 0.013 0.000 0.758 149 E CB 0.427 30.133 29.700 0.009 0.000 1.170 149 E HN -0.266 nan 8.360 nan 0.000 0.415 150 I N 2.901 123.484 120.570 0.021 0.000 2.208 150 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 150 I C 1.784 177.914 176.117 0.022 0.000 1.097 150 I CA 1.706 63.023 61.300 0.027 0.000 1.363 150 I CB -1.168 36.850 38.000 0.030 0.000 1.051 150 I HN 0.733 nan 8.210 nan 0.000 0.413 151 A N -0.003 122.827 122.820 0.016 0.000 2.234 151 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 151 A C 1.406 178.995 177.584 0.008 0.000 1.167 151 A CA 0.680 52.724 52.037 0.012 0.000 0.698 151 A CB -0.589 18.418 19.000 0.011 0.000 0.779 151 A HN 0.574 nan 8.150 nan 0.000 0.475 152 Q N 0.214 120.017 119.800 0.006 0.000 2.226 152 Q HA 0.348 4.687 4.340 -0.002 0.000 0.256 152 Q C -0.730 175.261 176.000 -0.014 0.000 0.962 152 Q CA -0.558 55.243 55.803 -0.003 0.000 0.887 152 Q CB 0.838 29.573 28.738 -0.005 0.000 1.282 152 Q HN 0.567 nan 8.270 nan 0.000 0.449 153 E N 2.896 123.078 120.200 -0.029 0.000 2.349 153 E HA 0.284 4.633 4.350 -0.002 0.000 0.262 153 E C -2.179 174.314 176.600 -0.179 0.000 1.088 153 E CA -1.845 54.509 56.400 -0.076 0.000 0.899 153 E CB 0.769 30.458 29.700 -0.019 0.000 1.044 153 E HN 0.490 nan 8.360 nan 0.000 0.420 154 P HA -0.010 nan 4.420 nan 0.000 0.274 154 P C -0.607 176.363 177.300 -0.551 0.000 1.246 154 P CA -0.415 62.493 63.100 -0.320 0.000 0.795 154 P CB 0.478 32.069 31.700 -0.181 0.000 1.006 155 N N 0.755 119.307 118.700 -0.247 0.000 2.466 155 N HA 0.016 4.755 4.740 -0.002 0.000 0.263 155 N C 0.746 176.162 175.510 -0.158 0.000 1.178 155 N CA 0.108 53.059 53.050 -0.166 0.000 0.983 155 N CB -0.597 37.898 38.487 0.014 0.000 1.331 155 N HN 0.272 nan 8.380 nan 0.000 0.500 156 Y N 1.495 121.764 120.300 -0.051 0.000 2.128 156 Y HA -0.157 4.392 4.550 -0.001 0.000 0.284 156 Y C 2.065 177.953 175.900 -0.020 0.000 1.154 156 Y CA 1.004 59.030 58.100 -0.124 0.000 1.149 156 Y CB 0.103 38.337 38.460 -0.378 0.000 0.976 156 Y HN 0.421 nan 8.280 nan 0.000 0.505 157 E N 0.330 120.597 120.200 0.112 0.000 2.058 157 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 157 E C 2.444 179.041 176.600 -0.005 0.000 0.997 157 E CA 1.251 57.684 56.400 0.055 0.000 0.801 157 E CB -0.647 29.077 29.700 0.041 0.000 0.746 157 E HN 0.489 nan 8.360 nan 0.000 0.450 158 A N 1.458 124.258 122.820 -0.034 0.000 1.930 158 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 158 A C 2.428 179.714 177.584 -0.496 0.000 1.175 158 A CA 1.892 53.847 52.037 -0.136 0.000 0.627 158 A CB -0.527 18.484 19.000 0.019 0.000 0.815 158 A HN 0.262 nan 8.150 nan 0.000 0.443 159 A N -0.064 122.506 122.820 -0.416 0.000 1.877 159 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 159 A C 2.137 179.592 177.584 -0.215 0.000 1.186 159 A CA 1.539 53.290 52.037 -0.477 0.000 0.620 159 A CB -0.648 18.367 19.000 0.025 0.000 0.822 159 A HN 0.466 nan 8.150 nan 0.000 0.443 160 L N -0.872 120.349 121.223 -0.004 0.000 2.201 160 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 160 L C 3.009 179.862 176.870 -0.029 0.000 1.105 160 L CA 0.807 55.670 54.840 0.038 0.000 0.775 160 L CB -0.493 41.635 42.059 0.115 0.000 0.913 160 L HN 0.449 nan 8.230 nan 0.000 0.440 161 A N 0.156 122.932 122.820 -0.074 0.000 1.930 161 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 161 A C 2.544 180.085 177.584 -0.071 0.000 1.175 161 A CA 1.530 53.532 52.037 -0.059 0.000 0.627 161 A CB -0.547 18.425 19.000 -0.047 0.000 0.815 161 A HN 0.372 nan 8.150 nan 0.000 0.443 162 A N -0.602 122.125 122.820 -0.153 0.000 1.930 162 A HA 0.016 4.335 4.320 -0.002 0.000 0.217 162 A C 2.111 179.672 177.584 -0.038 0.000 1.175 162 A CA 1.631 53.611 52.037 -0.095 0.000 0.627 162 A CB -0.514 18.383 19.000 -0.173 0.000 0.815 162 A HN 0.615 nan 8.150 nan 0.000 0.443 163 L N 0.174 121.365 121.223 -0.052 0.000 2.027 163 L HA 0.126 4.465 4.340 -0.002 0.000 0.206 163 L C 1.612 178.483 176.870 0.002 0.000 1.074 163 L CA 1.415 56.245 54.840 -0.016 0.000 0.745 163 L CB -1.002 41.047 42.059 -0.017 0.000 0.898 163 L HN 0.273 nan 8.230 nan 0.000 0.433 164 G N 0.357 109.158 108.800 0.002 0.000 2.307 164 G HA2 0.338 4.297 3.960 -0.002 0.000 0.271 164 G HA3 0.338 4.297 3.960 -0.002 0.000 0.271 164 G C 0.567 175.474 174.900 0.011 0.000 1.191 164 G CA 0.142 45.248 45.100 0.010 0.000 1.024 164 G HN 0.752 nan 8.290 nan 0.000 0.441 165 A N 0.000 122.831 122.820 0.018 0.000 2.254 165 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 165 A CA 0.000 52.050 52.037 0.022 0.000 0.836 165 A CB 0.000 19.014 19.000 0.024 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486