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 1hl5_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 T N 1.557 116.151 114.554 0.067 0.000 2.913 2 T HA 0.554 4.904 4.350 0.000 0.000 0.297 2 T C -0.518 174.240 174.700 0.096 0.000 1.029 2 T CA 0.279 62.418 62.100 0.064 0.000 1.104 2 T CB 0.068 68.963 68.868 0.047 0.000 0.964 2 T HN 0.426 nan 8.240 nan 0.000 0.532 3 K N 1.515 121.967 120.400 0.088 0.000 2.469 3 K HA 0.762 5.082 4.320 0.000 0.000 0.254 3 K C -1.186 175.464 176.600 0.083 0.000 0.939 3 K CA -0.912 55.447 56.287 0.120 0.000 0.812 3 K CB 2.281 34.852 32.500 0.118 0.000 1.301 3 K HN 0.661 nan 8.250 nan 0.000 0.433 4 A N 1.046 123.937 122.820 0.120 0.000 2.564 4 A HA 0.888 5.208 4.320 0.000 0.000 0.288 4 A C -1.696 175.996 177.584 0.180 0.000 1.164 4 A CA -0.731 51.347 52.037 0.068 0.000 0.712 4 A CB 2.043 20.981 19.000 -0.104 0.000 1.303 4 A HN 0.404 nan 8.150 nan 0.000 0.418 5 V N -1.195 118.802 119.914 0.138 0.000 3.204 5 V HA 0.663 4.783 4.120 0.000 0.000 0.298 5 V C -1.667 174.504 176.094 0.128 0.000 1.328 5 V CA -0.129 62.251 62.300 0.133 0.000 1.035 5 V CB 1.798 33.629 31.823 0.013 0.000 1.095 5 V HN 1.915 nan 8.190 nan 0.000 0.442 6 C N 5.076 124.449 119.300 0.122 0.000 2.642 6 C HA 0.762 5.222 4.460 0.000 0.000 0.344 6 C C -1.002 174.009 174.990 0.034 0.000 1.110 6 C CA -0.312 58.763 59.018 0.095 0.000 1.298 6 C CB 0.766 28.628 27.740 0.203 0.000 1.827 6 C HN 0.857 nan 8.230 nan 0.000 0.467 7 V N 7.446 127.367 119.914 0.011 0.000 2.364 7 V HA 0.370 4.490 4.120 0.000 0.000 0.272 7 V C 0.124 176.217 176.094 -0.002 0.000 1.036 7 V CA -0.159 62.139 62.300 -0.004 0.000 0.880 7 V CB 1.144 32.960 31.823 -0.011 0.000 0.991 7 V HN 0.749 nan 8.190 nan 0.000 0.460 8 L N 6.394 127.616 121.223 -0.001 0.000 2.292 8 L HA 0.590 4.930 4.340 0.000 0.000 0.284 8 L C 0.152 177.012 176.870 -0.017 0.000 1.065 8 L CA -0.121 54.717 54.840 -0.004 0.000 0.806 8 L CB 0.853 42.919 42.059 0.012 0.000 1.175 8 L HN 0.602 nan 8.230 nan 0.000 0.431 9 K N 1.654 122.040 120.400 -0.023 0.000 2.533 9 K HA 0.825 5.145 4.320 0.000 0.000 0.272 9 K C -0.425 176.156 176.600 -0.031 0.000 0.985 9 K CA -0.855 55.417 56.287 -0.025 0.000 0.876 9 K CB 2.599 35.087 32.500 -0.021 0.000 1.452 9 K HN 0.684 nan 8.250 nan 0.000 0.439 10 G N -0.243 108.540 108.800 -0.029 0.000 2.846 10 G HA2 0.157 4.117 3.960 0.000 0.000 0.299 10 G HA3 0.157 4.117 3.960 0.000 0.000 0.299 10 G C -0.750 174.136 174.900 -0.023 0.000 1.242 10 G CA -0.376 44.706 45.100 -0.030 0.000 0.800 10 G HN 0.480 nan 8.290 nan 0.000 0.538 11 D N -0.249 120.139 120.400 -0.020 0.000 2.323 11 D HA 0.178 4.818 4.640 0.000 0.000 0.209 11 D C 1.446 177.739 176.300 -0.012 0.000 0.973 11 D CA 1.060 55.052 54.000 -0.014 0.000 0.874 11 D CB 0.492 41.286 40.800 -0.010 0.000 0.930 11 D HN 0.436 nan 8.370 nan 0.000 0.521 12 G N 0.677 109.468 108.800 -0.015 0.000 2.857 12 G HA2 0.336 4.296 3.960 0.000 0.000 0.217 12 G HA3 0.336 4.296 3.960 0.000 0.000 0.217 12 G C -1.767 173.122 174.900 -0.018 0.000 1.357 12 G CA -0.538 44.554 45.100 -0.013 0.000 1.033 12 G HN -0.094 nan 8.290 nan 0.000 0.571 13 P HA 0.182 nan 4.420 nan 0.000 0.255 13 P C -0.070 177.210 177.300 -0.033 0.000 1.248 13 P CA -0.037 63.049 63.100 -0.023 0.000 0.807 13 P CB 0.414 32.102 31.700 -0.020 0.000 1.150 14 V N 2.028 121.918 119.914 -0.041 0.000 2.508 14 V HA 0.239 4.359 4.120 0.000 0.000 0.281 14 V C 0.331 176.397 176.094 -0.047 0.000 1.041 14 V CA 0.477 62.743 62.300 -0.058 0.000 1.016 14 V CB 0.739 32.517 31.823 -0.075 0.000 0.984 14 V HN 0.215 nan 8.190 nan 0.000 0.478 15 Q N 3.049 122.821 119.800 -0.046 0.000 2.472 15 Q HA 0.695 5.035 4.340 0.000 0.000 0.281 15 Q C -0.724 175.254 176.000 -0.037 0.000 0.997 15 Q CA -0.064 55.718 55.803 -0.035 0.000 0.828 15 Q CB 2.706 31.426 28.738 -0.030 0.000 1.443 15 Q HN 0.909 nan 8.270 nan 0.000 0.390 16 G N 1.429 110.212 108.800 -0.029 0.000 2.356 16 G HA2 0.471 4.431 3.960 0.000 0.000 0.294 16 G HA3 0.471 4.431 3.960 0.000 0.000 0.294 16 G C -1.756 173.123 174.900 -0.034 0.000 1.423 16 G CA -0.639 44.440 45.100 -0.035 0.000 0.806 16 G HN 0.466 nan 8.290 nan 0.000 0.527 17 I N 0.709 121.246 120.570 -0.055 0.000 2.465 17 I HA 0.485 4.655 4.170 0.000 0.000 0.291 17 I C -0.784 175.253 176.117 -0.132 0.000 1.014 17 I CA -0.928 60.327 61.300 -0.075 0.000 1.093 17 I CB 1.991 39.942 38.000 -0.080 0.000 1.267 17 I HN 0.173 nan 8.210 nan 0.000 0.431 18 I N 5.058 125.538 120.570 -0.150 0.000 2.498 18 I HA 0.364 4.534 4.170 0.000 0.000 0.290 18 I C -0.546 175.295 176.117 -0.459 0.000 1.032 18 I CA -0.696 60.425 61.300 -0.298 0.000 1.073 18 I CB 1.682 39.581 38.000 -0.169 0.000 1.251 18 I HN 0.583 nan 8.210 nan 0.000 0.426 19 N N 5.248 123.441 118.700 -0.845 0.000 2.430 19 N HA 0.700 5.440 4.740 0.000 0.000 0.298 19 N C -1.349 173.554 175.510 -1.013 0.000 1.130 19 N CA -0.341 52.144 53.050 -0.941 0.000 0.894 19 N CB 1.661 39.126 38.487 -1.703 0.000 1.209 19 N HN 0.237 nan 8.380 nan 0.000 0.503 20 F N 0.067 119.815 119.950 -0.337 0.000 2.556 20 F HA 0.445 4.972 4.527 0.000 0.000 0.314 20 F C -0.009 175.884 175.800 0.155 0.000 1.106 20 F CA -0.716 57.273 58.000 -0.018 0.000 0.911 20 F CB 2.037 41.038 39.000 0.002 0.000 1.190 20 F HN 0.345 nan 8.300 nan 0.000 0.448 21 E N 2.159 122.660 120.200 0.502 0.000 2.290 21 E HA 0.302 4.652 4.350 0.000 0.000 0.274 21 E C -1.770 174.986 176.600 0.261 0.000 0.889 21 E CA -0.693 55.937 56.400 0.384 0.000 0.760 21 E CB 2.013 31.990 29.700 0.462 0.000 1.206 21 E HN 0.719 nan 8.360 nan 0.000 0.419 22 Q N 4.327 124.235 119.800 0.180 0.000 2.394 22 Q HA 0.182 4.522 4.340 0.000 0.000 0.261 22 Q C 0.000 176.056 176.000 0.092 0.000 1.023 22 Q CA -0.364 55.517 55.803 0.130 0.000 0.720 22 Q CB 1.196 30.003 28.738 0.115 0.000 1.241 22 Q HN 0.476 nan 8.270 nan 0.000 0.483 23 K N 2.616 123.061 120.400 0.075 0.000 2.097 23 K HA -0.038 4.282 4.320 0.000 0.000 0.205 23 K C -0.376 176.249 176.600 0.042 0.000 1.050 23 K CA 1.439 57.758 56.287 0.053 0.000 0.938 23 K CB 0.445 32.967 32.500 0.036 0.000 0.718 23 K HN 0.577 nan 8.250 nan 0.000 0.442 24 E N -0.023 120.201 120.200 0.041 0.000 2.227 24 E HA 0.281 4.631 4.350 0.000 0.000 0.268 24 E C -0.983 175.637 176.600 0.032 0.000 0.907 24 E CA -0.806 55.613 56.400 0.031 0.000 0.786 24 E CB 1.884 31.599 29.700 0.025 0.000 1.191 24 E HN -0.056 nan 8.360 nan 0.000 0.411 25 S N 2.897 118.612 115.700 0.024 0.000 2.546 25 S HA -0.032 4.438 4.470 0.000 0.000 0.290 25 S C 0.577 175.188 174.600 0.019 0.000 1.290 25 S CA -0.129 58.084 58.200 0.021 0.000 1.069 25 S CB -0.068 63.139 63.200 0.013 0.000 0.846 25 S HN 0.661 nan 8.310 nan 0.000 0.495 26 N N -0.250 118.462 118.700 0.021 0.000 2.815 26 N HA -0.154 4.586 4.740 0.000 0.000 0.247 26 N C 0.494 176.020 175.510 0.027 0.000 1.030 26 N CA 1.310 54.370 53.050 0.015 0.000 0.881 26 N CB -1.546 36.939 38.487 -0.004 0.000 1.134 26 N HN 0.751 nan 8.380 nan 0.000 0.582 27 G N 0.722 109.544 108.800 0.036 0.000 2.563 27 G HA2 0.481 4.441 3.960 0.000 0.000 0.283 27 G HA3 0.481 4.441 3.960 0.000 0.000 0.283 27 G C -2.431 172.505 174.900 0.059 0.000 1.309 27 G CA -0.635 44.490 45.100 0.041 0.000 1.022 27 G HN -0.024 nan 8.290 nan 0.000 0.501 28 P HA 0.216 nan 4.420 nan 0.000 0.269 28 P C -0.481 176.882 177.300 0.104 0.000 1.209 28 P CA -0.247 62.899 63.100 0.077 0.000 0.776 28 P CB 0.985 32.722 31.700 0.061 0.000 0.876 29 V N 3.536 123.534 119.914 0.139 0.000 2.398 29 V HA 0.278 4.398 4.120 0.000 0.000 0.286 29 V C 0.454 176.675 176.094 0.212 0.000 1.026 29 V CA -0.569 61.849 62.300 0.196 0.000 0.868 29 V CB 1.214 33.183 31.823 0.243 0.000 0.982 29 V HN 0.433 nan 8.190 nan 0.000 0.443 30 K N 4.035 124.582 120.400 0.245 0.000 2.227 30 K HA 0.602 4.922 4.320 0.000 0.000 0.280 30 K C -1.262 175.591 176.600 0.422 0.000 1.041 30 K CA -0.370 56.075 56.287 0.264 0.000 0.905 30 K CB 1.339 33.926 32.500 0.146 0.000 1.068 30 K HN 0.499 nan 8.250 nan 0.000 0.470 31 V N 6.175 126.275 119.914 0.310 0.000 2.378 31 V HA 0.524 4.644 4.120 0.000 0.000 0.288 31 V C -1.121 175.094 176.094 0.202 0.000 1.016 31 V CA -0.574 61.764 62.300 0.064 0.000 0.840 31 V CB 0.188 32.018 31.823 0.013 0.000 0.994 31 V HN 0.934 nan 8.190 nan 0.000 0.431 32 W N 3.728 124.911 121.300 -0.195 0.000 3.213 32 W HA 0.924 5.584 4.660 0.000 0.000 0.318 32 W C -0.168 176.279 176.519 -0.120 0.000 1.248 32 W CA -0.067 57.203 57.345 -0.125 0.000 1.187 32 W CB 1.296 30.709 29.460 -0.078 0.000 1.403 32 W HN 0.935 nan 8.180 nan 0.000 0.556 33 G N 0.511 109.268 108.800 -0.072 0.000 2.404 33 G HA2 0.456 4.416 3.960 0.000 0.000 0.253 33 G HA3 0.456 4.416 3.960 0.000 0.000 0.253 33 G C -1.621 173.241 174.900 -0.063 0.000 1.253 33 G CA -0.203 44.811 45.100 -0.144 0.000 0.917 33 G HN 1.135 nan 8.290 nan 0.000 0.480 34 S N -1.024 114.629 115.700 -0.078 0.000 2.540 34 S HA 0.777 5.247 4.470 0.000 0.000 0.275 34 S C -1.286 173.269 174.600 -0.075 0.000 1.123 34 S CA -0.649 57.512 58.200 -0.065 0.000 0.907 34 S CB 1.139 64.317 63.200 -0.037 0.000 1.081 34 S HN 0.743 nan 8.310 nan 0.000 0.476 35 I N 4.276 124.795 120.570 -0.086 0.000 2.498 35 I HA 0.490 4.660 4.170 0.000 0.000 0.290 35 I C -0.238 175.831 176.117 -0.080 0.000 1.032 35 I CA -0.761 60.489 61.300 -0.083 0.000 1.073 35 I CB 2.149 40.086 38.000 -0.105 0.000 1.251 35 I HN 0.655 nan 8.210 nan 0.000 0.426 36 K N 3.042 123.402 120.400 -0.067 0.000 2.313 36 K HA 0.841 5.161 4.320 0.000 0.000 0.235 36 K C 0.590 177.149 176.600 -0.068 0.000 1.035 36 K CA -0.415 55.836 56.287 -0.060 0.000 0.868 36 K CB 1.833 34.308 32.500 -0.041 0.000 1.232 36 K HN 0.728 nan 8.250 nan 0.000 0.459 37 G N -0.030 108.736 108.800 -0.056 0.000 2.143 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 37 G C -0.278 174.578 174.900 -0.073 0.000 0.981 37 G CA 0.278 45.346 45.100 -0.053 0.000 0.665 37 G HN 0.350 nan 8.290 nan 0.000 0.528 38 L N 1.192 122.351 121.223 -0.106 0.000 2.375 38 L HA 0.641 4.981 4.340 0.000 0.000 0.268 38 L C 1.447 178.304 176.870 -0.022 0.000 1.058 38 L CA -0.423 54.312 54.840 -0.175 0.000 0.803 38 L CB 1.298 43.128 42.059 -0.381 0.000 1.212 38 L HN 0.314 nan 8.230 nan 0.000 0.451 39 T N -1.981 112.632 114.554 0.098 0.000 2.918 39 T HA 0.115 4.465 4.350 0.000 0.000 0.302 39 T C -0.001 174.842 174.700 0.238 0.000 1.045 39 T CA -0.756 61.446 62.100 0.170 0.000 1.114 39 T CB 0.935 69.910 68.868 0.179 0.000 0.965 39 T HN 0.611 nan 8.240 nan 0.000 0.540 40 E N 0.922 121.192 120.200 0.118 0.000 2.452 40 E HA 0.384 4.735 4.350 0.000 0.000 0.261 40 E C 0.803 177.449 176.600 0.076 0.000 0.987 40 E CA 0.871 57.323 56.400 0.087 0.000 0.926 40 E CB -0.463 29.263 29.700 0.043 0.000 0.934 40 E HN 1.124 nan 8.360 nan 0.000 0.452 41 G N 2.445 111.282 108.800 0.061 0.000 2.352 41 G HA2 -0.151 3.809 3.960 0.000 0.000 0.324 41 G HA3 -0.151 3.809 3.960 0.000 0.000 0.324 41 G C -0.951 173.922 174.900 -0.046 0.000 1.249 41 G CA -0.554 44.538 45.100 -0.012 0.000 1.053 41 G HN 0.551 nan 8.290 nan 0.000 0.492 42 L N 1.154 122.291 121.223 -0.143 0.000 2.395 42 L HA 0.602 4.942 4.340 0.000 0.000 0.269 42 L C 0.184 176.831 176.870 -0.372 0.000 1.133 42 L CA -0.683 54.078 54.840 -0.130 0.000 0.812 42 L CB 1.103 43.119 42.059 -0.070 0.000 1.125 42 L HN 0.568 nan 8.230 nan 0.000 0.452 43 H N 1.225 120.313 119.070 0.030 0.000 2.877 43 H HA 0.223 4.779 4.556 0.000 0.000 0.347 43 H C -0.099 175.281 175.328 0.085 0.000 1.042 43 H CA -0.652 55.434 56.048 0.064 0.000 1.276 43 H CB 2.007 31.798 29.762 0.048 0.000 1.681 43 H HN 0.765 nan 8.280 nan 0.000 0.521 44 G N 1.584 110.507 108.800 0.204 0.000 2.491 44 G HA2 0.213 4.173 3.960 0.000 0.000 0.238 44 G HA3 0.213 4.173 3.960 0.000 0.000 0.238 44 G C -0.992 173.941 174.900 0.056 0.000 1.277 44 G CA 0.136 45.283 45.100 0.078 0.000 0.851 44 G HN 0.379 nan 8.290 nan 0.000 0.573 45 F N 2.131 121.810 119.950 -0.452 0.000 2.671 45 F HA 0.493 5.020 4.527 0.000 0.000 0.332 45 F C -0.544 175.089 175.800 -0.279 0.000 1.189 45 F CA -0.939 56.918 58.000 -0.239 0.000 0.988 45 F CB 1.130 40.096 39.000 -0.057 0.000 1.258 45 F HN 0.635 nan 8.300 nan 0.000 0.471 46 H N 2.962 122.000 119.070 -0.053 0.000 2.961 46 H HA 0.643 5.199 4.556 0.000 0.000 0.371 46 H C -1.273 174.002 175.328 -0.087 0.000 1.190 46 H CA -1.437 54.538 56.048 -0.123 0.000 1.138 46 H CB 2.230 31.851 29.762 -0.234 0.000 1.816 46 H HN 0.241 nan 8.280 nan 0.000 0.551 47 V N 2.983 122.925 119.914 0.048 0.000 2.406 47 V HA 0.099 4.219 4.120 0.000 0.000 0.272 47 V C 0.250 176.413 176.094 0.115 0.000 1.043 47 V CA -0.277 62.062 62.300 0.065 0.000 0.915 47 V CB 0.110 31.954 31.823 0.034 0.000 0.988 47 V HN 0.715 nan 8.190 nan 0.000 0.466 48 H N 2.612 121.687 119.070 0.008 0.000 2.508 48 H HA 0.246 4.802 4.556 0.000 0.000 0.344 48 H C 0.830 176.095 175.328 -0.106 0.000 1.192 48 H CA -0.478 55.588 56.048 0.031 0.000 1.290 48 H CB 2.274 32.082 29.762 0.077 0.000 1.571 48 H HN 0.727 nan 8.280 nan 0.000 0.555 49 E N 1.421 121.546 120.200 -0.123 0.000 2.047 49 E HA -0.088 4.262 4.350 0.000 0.000 0.191 49 E C -0.464 175.794 176.600 -0.569 0.000 0.987 49 E CA 0.985 57.109 56.400 -0.461 0.000 0.799 49 E CB 0.285 29.444 29.700 -0.902 0.000 0.752 49 E HN 0.235 nan 8.360 nan 0.000 0.449 50 F N -0.646 119.315 119.950 0.019 0.000 2.443 50 F HA 0.419 4.946 4.527 0.000 0.000 0.335 50 F C 0.935 176.714 175.800 -0.035 0.000 1.104 50 F CA -0.889 57.100 58.000 -0.020 0.000 1.013 50 F CB 1.766 40.768 39.000 0.004 0.000 1.136 50 F HN -0.132 nan 8.300 nan 0.000 0.470 51 G N 1.219 110.094 108.800 0.124 0.000 3.581 51 G HA2 0.085 4.045 3.960 0.000 0.000 0.255 51 G HA3 0.085 4.045 3.960 0.000 0.000 0.255 51 G C -0.719 174.211 174.900 0.051 0.000 1.121 51 G CA -0.108 45.015 45.100 0.038 0.000 1.739 51 G HN 0.495 nan 8.290 nan 0.000 0.646 52 D N 0.269 120.721 120.400 0.086 0.000 2.453 52 D HA 0.101 4.741 4.640 0.000 0.000 0.238 52 D C 0.165 176.481 176.300 0.028 0.000 1.088 52 D CA -0.542 53.485 54.000 0.044 0.000 0.854 52 D CB 0.535 41.357 40.800 0.036 0.000 1.076 52 D HN 0.220 nan 8.370 nan 0.000 0.533 53 N N 2.479 121.182 118.700 0.006 0.000 2.251 53 N HA -0.056 4.684 4.740 0.000 0.000 0.217 53 N C 1.083 176.588 175.510 -0.008 0.000 1.124 53 N CA 0.092 53.140 53.050 -0.004 0.000 0.843 53 N CB 0.532 39.012 38.487 -0.011 0.000 1.024 53 N HN 0.408 nan 8.380 nan 0.000 0.501 54 T N -2.589 111.960 114.554 -0.009 0.000 2.881 54 T HA -0.018 4.332 4.350 0.000 0.000 0.270 54 T C 1.189 175.883 174.700 -0.011 0.000 1.068 54 T CA 0.896 62.987 62.100 -0.013 0.000 1.131 54 T CB -0.026 68.830 68.868 -0.020 0.000 0.871 54 T HN 0.168 nan 8.240 nan 0.000 0.479 55 A N 0.587 123.402 122.820 -0.007 0.000 2.855 55 A HA 0.742 5.062 4.320 0.000 0.000 0.301 55 A C 1.195 178.776 177.584 -0.005 0.000 1.076 55 A CA -0.016 52.018 52.037 -0.005 0.000 1.004 55 A CB -0.792 18.207 19.000 -0.001 0.000 1.152 55 A HN 1.138 nan 8.150 nan 0.000 0.531 56 G N -0.710 108.085 108.800 -0.009 0.000 2.569 56 G HA2 -0.328 3.632 3.960 0.000 0.000 0.259 56 G HA3 -0.328 3.632 3.960 0.000 0.000 0.259 56 G C 1.022 175.910 174.900 -0.021 0.000 1.263 56 G CA 0.012 45.102 45.100 -0.016 0.000 0.928 56 G HN 0.853 nan 8.290 nan 0.000 0.572 57 c N 0.206 118.783 118.600 -0.038 0.000 2.437 57 c HA 0.126 4.696 4.570 0.000 0.000 0.283 57 c C 3.115 177.180 174.090 -0.042 0.000 1.424 57 c CA 1.727 58.016 56.329 -0.066 0.000 1.782 57 c CB -1.597 40.845 42.510 -0.113 0.000 1.833 57 c HN 0.833 nan 8.230 nan 0.000 0.532 58 T N 1.633 116.183 114.554 -0.007 0.000 2.788 58 T HA -0.143 4.207 4.350 0.000 0.000 0.268 58 T C 1.903 176.637 174.700 0.057 0.000 1.044 58 T CA 2.005 64.121 62.100 0.027 0.000 1.139 58 T CB -0.320 68.563 68.868 0.025 0.000 0.867 58 T HN 0.780 nan 8.240 nan 0.000 0.454 59 S N 1.346 117.073 115.700 0.046 0.000 2.603 59 S HA 0.252 4.722 4.470 0.000 0.000 0.229 59 S C 2.111 176.800 174.600 0.148 0.000 0.972 59 S CA 0.443 58.684 58.200 0.068 0.000 0.935 59 S CB -0.323 62.890 63.200 0.023 0.000 0.769 59 S HN 0.480 nan 8.310 nan 0.000 0.536 60 A N 1.459 124.359 122.820 0.134 0.000 2.168 60 A HA 0.487 4.807 4.320 0.000 0.000 0.215 60 A C 1.604 179.382 177.584 0.323 0.000 1.152 60 A CA 0.669 52.821 52.037 0.191 0.000 0.716 60 A CB -1.306 17.719 19.000 0.042 0.000 0.794 60 A HN 1.386 nan 8.150 nan 0.000 0.465 61 G N -0.780 108.224 108.800 0.340 0.000 2.645 61 G HA2 -0.176 3.784 3.960 0.000 0.000 0.239 61 G HA3 -0.176 3.784 3.960 0.000 0.000 0.239 61 G C -2.440 172.644 174.900 0.307 0.000 1.331 61 G CA -0.148 45.161 45.100 0.349 0.000 0.890 61 G HN 0.512 nan 8.290 nan 0.000 0.572 62 P HA 0.308 nan 4.420 nan 0.000 0.306 62 P C -0.170 177.033 177.300 -0.161 0.000 1.309 62 P CA -0.546 62.542 63.100 -0.019 0.000 0.759 62 P CB 0.418 32.049 31.700 -0.115 0.000 1.314 63 H N -1.173 117.604 119.070 -0.488 0.000 2.815 63 H HA 0.042 4.598 4.556 0.000 0.000 0.350 63 H C 0.030 175.165 175.328 -0.322 0.000 1.080 63 H CA -0.610 55.130 56.048 -0.513 0.000 1.433 63 H CB -0.002 29.513 29.762 -0.413 0.000 1.432 63 H HN 0.272 nan 8.280 nan 0.000 0.592 64 F N 3.450 123.264 119.950 -0.227 0.000 2.571 64 F HA -0.016 4.511 4.527 0.000 0.000 0.384 64 F C 0.212 175.879 175.800 -0.222 0.000 1.058 64 F CA -0.472 57.391 58.000 -0.229 0.000 1.200 64 F CB -0.072 38.823 39.000 -0.175 0.000 1.077 64 F HN 0.499 nan 8.300 nan 0.000 0.558 65 N N 7.867 126.244 118.700 -0.538 0.000 2.673 65 N HA 0.288 5.028 4.740 0.000 0.000 0.265 65 N C -2.160 173.087 175.510 -0.439 0.000 1.709 65 N CA -1.349 51.403 53.050 -0.497 0.000 0.792 65 N CB 0.494 38.704 38.487 -0.462 0.000 1.286 65 N HN 0.266 nan 8.380 nan 0.000 0.506 66 P HA -0.064 nan 4.420 nan 0.000 0.222 66 P C 0.814 177.996 177.300 -0.196 0.000 1.147 66 P CA 0.763 63.653 63.100 -0.350 0.000 0.790 66 P CB 0.580 32.045 31.700 -0.392 0.000 0.780 67 L N -0.707 120.387 121.223 -0.216 0.000 2.611 67 L HA 0.143 4.483 4.340 0.000 0.000 0.229 67 L C 0.354 177.183 176.870 -0.068 0.000 1.137 67 L CA -0.091 54.689 54.840 -0.101 0.000 0.901 67 L CB -0.640 41.370 42.059 -0.080 0.000 1.098 67 L HN -0.151 nan 8.230 nan 0.000 0.456 68 S N 0.978 116.629 115.700 -0.081 0.000 3.524 68 S HA -0.174 4.296 4.470 0.000 0.000 0.377 68 S C 0.436 175.036 174.600 0.000 0.000 0.949 68 S CA 0.653 58.829 58.200 -0.040 0.000 1.264 68 S CB -1.239 61.944 63.200 -0.029 0.000 0.918 68 S HN 0.491 nan 8.310 nan 0.000 0.517 69 R N 0.553 121.077 120.500 0.040 0.000 2.824 69 R HA 0.537 4.877 4.340 0.000 0.000 0.238 69 R C 0.306 176.667 176.300 0.101 0.000 1.236 69 R CA -0.999 55.127 56.100 0.042 0.000 1.100 69 R CB 0.793 31.090 30.300 -0.005 0.000 1.341 69 R HN 0.179 nan 8.270 nan 0.000 0.519 70 K N 0.767 121.155 120.400 -0.020 0.000 2.090 70 K HA 0.138 4.458 4.320 0.000 0.000 0.249 70 K C -0.156 176.180 176.600 -0.440 0.000 0.995 70 K CA -0.585 55.653 56.287 -0.083 0.000 0.914 70 K CB 0.714 33.181 32.500 -0.056 0.000 1.057 70 K HN 0.465 nan 8.250 nan 0.000 0.462 71 H N -0.657 117.999 119.070 -0.689 0.000 2.815 71 H HA 0.254 4.810 4.556 0.000 0.000 0.350 71 H C 0.057 175.175 175.328 -0.350 0.000 1.080 71 H CA 1.174 56.741 56.048 -0.801 0.000 1.433 71 H CB 0.635 30.152 29.762 -0.408 0.000 1.432 71 H HN 0.691 nan 8.280 nan 0.000 0.592 72 G N 1.632 109.902 108.800 -0.884 0.000 2.706 72 G HA2 0.479 4.439 3.960 0.000 0.000 0.307 72 G HA3 0.479 4.439 3.960 0.000 0.000 0.307 72 G C -0.465 174.143 174.900 -0.487 0.000 1.307 72 G CA -0.507 44.299 45.100 -0.490 0.000 0.790 72 G HN 0.893 nan 8.290 nan 0.000 0.503 73 G N -0.806 107.869 108.800 -0.208 0.000 2.502 73 G HA2 0.547 4.507 3.960 0.000 0.000 0.305 73 G HA3 0.547 4.507 3.960 0.000 0.000 0.305 73 G C -1.183 173.671 174.900 -0.078 0.000 1.190 73 G CA -0.956 44.084 45.100 -0.099 0.000 0.933 73 G HN 0.309 nan 8.290 nan 0.000 0.503 74 P HA -0.066 nan 4.420 nan 0.000 0.218 74 P C 1.455 178.755 177.300 0.001 0.000 1.148 74 P CA 0.975 64.078 63.100 0.006 0.000 0.822 74 P CB 0.284 32.015 31.700 0.053 0.000 0.784 75 K N -0.450 119.949 120.400 -0.001 0.000 2.432 75 K HA 0.039 4.359 4.320 0.000 0.000 0.196 75 K C 0.302 176.893 176.600 -0.015 0.000 1.038 75 K CA 0.506 56.793 56.287 -0.001 0.000 0.986 75 K CB -0.548 31.954 32.500 0.003 0.000 0.782 75 K HN 0.286 nan 8.250 nan 0.000 0.485 76 D N 1.232 121.611 120.400 -0.036 0.000 2.304 76 D HA -0.008 4.632 4.640 0.000 0.000 0.247 76 D C 1.207 177.480 176.300 -0.045 0.000 1.089 76 D CA -0.087 53.885 54.000 -0.046 0.000 0.910 76 D CB 1.361 42.117 40.800 -0.073 0.000 1.199 76 D HN -0.115 nan 8.370 nan 0.000 0.426 77 E N 0.763 120.941 120.200 -0.036 0.000 2.107 77 E HA -0.148 4.202 4.350 0.000 0.000 0.191 77 E C 0.074 176.646 176.600 -0.047 0.000 0.982 77 E CA 0.663 57.045 56.400 -0.030 0.000 0.809 77 E CB 0.229 29.918 29.700 -0.019 0.000 0.756 77 E HN 0.386 nan 8.360 nan 0.000 0.459 78 E N 1.204 121.367 120.200 -0.061 0.000 1.941 78 E HA 0.091 4.441 4.350 0.000 0.000 0.275 78 E C -0.658 175.857 176.600 -0.140 0.000 1.113 78 E CA -0.157 56.194 56.400 -0.082 0.000 0.878 78 E CB -0.142 29.515 29.700 -0.072 0.000 1.070 78 E HN 0.104 nan 8.360 nan 0.000 0.399 79 R N 1.950 122.357 120.500 -0.154 0.000 2.716 79 R HA 0.438 4.778 4.340 0.000 0.000 0.271 79 R C -0.840 175.358 176.300 -0.170 0.000 1.028 79 R CA -0.948 55.004 56.100 -0.246 0.000 0.883 79 R CB 0.681 30.861 30.300 -0.199 0.000 1.250 79 R HN 0.355 nan 8.270 nan 0.000 0.465 80 H N -0.155 118.828 119.070 -0.145 0.000 2.615 80 H HA 0.094 4.650 4.556 0.000 0.000 0.363 80 H C 1.100 176.308 175.328 -0.200 0.000 1.148 80 H CA -0.643 55.311 56.048 -0.157 0.000 1.401 80 H CB 1.673 31.398 29.762 -0.061 0.000 1.461 80 H HN 0.274 nan 8.280 nan 0.000 0.588 81 V N 2.473 122.268 119.914 -0.199 0.000 2.392 81 V HA -0.222 3.898 4.120 0.000 0.000 0.249 81 V C 2.227 178.293 176.094 -0.046 0.000 1.059 81 V CA 2.349 64.496 62.300 -0.256 0.000 1.051 81 V CB -0.653 30.796 31.823 -0.624 0.000 0.658 81 V HN 1.065 nan 8.190 nan 0.000 0.455 82 G N -0.816 107.989 108.800 0.009 0.000 3.026 82 G HA2 -0.053 3.907 3.960 0.000 0.000 0.208 82 G HA3 -0.053 3.907 3.960 0.000 0.000 0.208 82 G C 0.122 175.029 174.900 0.012 0.000 1.169 82 G CA -0.128 45.010 45.100 0.063 0.000 0.788 82 G HN 0.447 nan 8.290 nan 0.000 0.533 83 D N 0.952 121.358 120.400 0.010 0.000 2.416 83 D HA 0.176 4.816 4.640 0.000 0.000 0.240 83 D C 1.135 177.493 176.300 0.096 0.000 1.250 83 D CA 0.012 54.025 54.000 0.022 0.000 0.967 83 D CB 1.008 41.714 40.800 -0.157 0.000 1.059 83 D HN 0.143 nan 8.370 nan 0.000 0.512 84 L N 1.170 122.507 121.223 0.190 0.000 2.653 84 L HA 0.236 4.576 4.340 0.000 0.000 0.231 84 L C 1.541 178.566 176.870 0.257 0.000 1.153 84 L CA -0.263 54.703 54.840 0.209 0.000 0.933 84 L CB -0.382 41.808 42.059 0.218 0.000 1.175 84 L HN 0.507 nan 8.230 nan 0.000 0.473 85 G N 0.839 109.785 108.800 0.243 0.000 2.509 85 G HA2 -0.252 3.708 3.960 0.000 0.000 0.259 85 G HA3 -0.252 3.708 3.960 0.000 0.000 0.259 85 G C -0.270 174.756 174.900 0.210 0.000 1.169 85 G CA -0.428 44.793 45.100 0.201 0.000 0.953 85 G HN 0.290 nan 8.290 nan 0.000 0.563 86 N N -0.209 118.577 118.700 0.144 0.000 2.328 86 N HA 0.668 5.408 4.740 0.000 0.000 0.299 86 N C 0.089 175.613 175.510 0.023 0.000 1.179 86 N CA 0.249 53.362 53.050 0.105 0.000 0.793 86 N CB 2.203 40.732 38.487 0.068 0.000 1.366 86 N HN 1.263 nan 8.380 nan 0.000 0.493 87 V N -1.863 118.029 119.914 -0.037 0.000 2.994 87 V HA 0.739 4.859 4.120 0.000 0.000 0.318 87 V C -0.052 176.029 176.094 -0.022 0.000 1.085 87 V CA -0.499 61.715 62.300 -0.144 0.000 0.998 87 V CB 1.647 33.235 31.823 -0.392 0.000 1.063 87 V HN 0.564 nan 8.190 nan 0.000 0.447 88 T N 2.390 116.925 114.554 -0.031 0.000 2.815 88 T HA 0.764 5.114 4.350 0.000 0.000 0.289 88 T C -0.037 174.679 174.700 0.026 0.000 1.000 88 T CA 0.096 62.207 62.100 0.018 0.000 0.958 88 T CB 1.118 69.985 68.868 -0.002 0.000 0.944 88 T HN 1.306 nan 8.240 nan 0.000 0.442 89 A N 3.444 126.317 122.820 0.088 0.000 2.310 89 A HA 0.645 4.965 4.320 0.000 0.000 0.299 89 A C 0.359 177.966 177.584 0.038 0.000 1.147 89 A CA -0.845 51.222 52.037 0.051 0.000 0.818 89 A CB 0.290 19.333 19.000 0.073 0.000 1.096 89 A HN 0.859 nan 8.150 nan 0.000 0.495 90 D N 0.916 121.324 120.400 0.014 0.000 2.447 90 D HA 0.160 4.800 4.640 0.000 0.000 0.265 90 D C 0.878 177.187 176.300 0.015 0.000 1.250 90 D CA -0.176 53.830 54.000 0.011 0.000 1.046 90 D CB 0.356 41.157 40.800 0.001 0.000 1.095 90 D HN 0.484 nan 8.370 nan 0.000 0.555 91 K N -1.316 119.090 120.400 0.011 0.000 2.442 91 K HA -0.043 4.277 4.320 0.000 0.000 0.198 91 K C 0.344 176.949 176.600 0.009 0.000 1.042 91 K CA 0.997 57.291 56.287 0.012 0.000 0.958 91 K CB -0.098 32.407 32.500 0.008 0.000 0.766 91 K HN 0.165 nan 8.250 nan 0.000 0.474 92 D N 0.504 120.906 120.400 0.004 0.000 2.340 92 D HA 0.081 4.721 4.640 0.000 0.000 0.220 92 D C 0.867 177.165 176.300 -0.003 0.000 1.039 92 D CA 0.866 54.866 54.000 0.000 0.000 0.866 92 D CB 0.629 41.427 40.800 -0.003 0.000 0.913 92 D HN 0.492 nan 8.370 nan 0.000 0.523 93 G N 0.327 109.127 108.800 0.000 0.000 2.143 93 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 93 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 93 G C 0.222 175.104 174.900 -0.030 0.000 0.981 93 G CA 0.142 45.237 45.100 -0.008 0.000 0.665 93 G HN 0.270 nan 8.290 nan 0.000 0.528 94 V N 0.734 120.634 119.914 -0.023 0.000 2.398 94 V HA 0.774 4.894 4.120 0.000 0.000 0.286 94 V C 0.595 176.666 176.094 -0.038 0.000 1.026 94 V CA -0.212 62.067 62.300 -0.035 0.000 0.868 94 V CB 1.597 33.404 31.823 -0.026 0.000 0.982 94 V HN 1.123 nan 8.190 nan 0.000 0.443 95 A N 3.787 126.569 122.820 -0.063 0.000 2.249 95 A HA 0.569 4.889 4.320 0.000 0.000 0.314 95 A C -0.333 177.201 177.584 -0.083 0.000 1.290 95 A CA -0.613 51.380 52.037 -0.075 0.000 0.893 95 A CB 0.181 19.113 19.000 -0.114 0.000 1.165 95 A HN 0.765 nan 8.150 nan 0.000 0.530 96 D N 2.209 122.573 120.400 -0.060 0.000 2.295 96 D HA 0.353 4.993 4.640 0.000 0.000 0.248 96 D C -0.417 175.842 176.300 -0.068 0.000 1.154 96 D CA 0.314 54.287 54.000 -0.046 0.000 0.857 96 D CB 1.745 42.534 40.800 -0.019 0.000 1.117 96 D HN 0.184 nan 8.370 nan 0.000 0.468 97 V N 1.902 121.769 119.914 -0.078 0.000 2.398 97 V HA 0.448 4.568 4.120 0.000 0.000 0.286 97 V C 0.206 176.304 176.094 0.007 0.000 1.026 97 V CA -0.384 61.844 62.300 -0.120 0.000 0.868 97 V CB 1.708 33.373 31.823 -0.263 0.000 0.982 97 V HN 0.496 nan 8.190 nan 0.000 0.443 98 S N 5.696 121.404 115.700 0.013 0.000 2.706 98 S HA 0.714 5.185 4.470 0.000 0.000 0.270 98 S C -1.182 173.454 174.600 0.060 0.000 1.163 98 S CA -0.345 57.904 58.200 0.082 0.000 1.042 98 S CB 0.452 63.682 63.200 0.051 0.000 1.079 98 S HN 0.554 nan 8.310 nan 0.000 0.474 99 I N 3.014 123.646 120.570 0.103 0.000 2.730 99 I HA 0.522 4.692 4.170 0.000 0.000 0.298 99 I C -0.390 175.799 176.117 0.119 0.000 1.089 99 I CA -0.591 60.773 61.300 0.106 0.000 1.041 99 I CB 2.315 40.405 38.000 0.151 0.000 1.235 99 I HN 0.562 nan 8.210 nan 0.000 0.423 100 E N 3.720 123.978 120.200 0.096 0.000 2.199 100 E HA 0.429 4.779 4.350 0.000 0.000 0.265 100 E C -1.842 174.820 176.600 0.103 0.000 0.882 100 E CA -0.540 55.919 56.400 0.098 0.000 0.759 100 E CB 1.913 31.649 29.700 0.061 0.000 1.148 100 E HN 0.556 nan 8.360 nan 0.000 0.412 101 D N 1.588 122.062 120.400 0.124 0.000 2.879 101 D HA 0.286 4.926 4.640 0.000 0.000 0.236 101 D C -0.627 175.741 176.300 0.113 0.000 1.171 101 D CA -0.459 53.611 54.000 0.117 0.000 0.868 101 D CB 1.877 42.761 40.800 0.140 0.000 1.598 101 D HN 0.218 nan 8.370 nan 0.000 0.497 102 S N 1.394 117.149 115.700 0.093 0.000 2.554 102 S HA 0.103 4.573 4.470 0.000 0.000 0.226 102 S C 1.236 175.900 174.600 0.106 0.000 0.980 102 S CA -0.287 57.966 58.200 0.088 0.000 0.939 102 S CB 0.597 63.835 63.200 0.063 0.000 0.832 102 S HN 0.400 nan 8.310 nan 0.000 0.486 103 V N 2.088 122.076 119.914 0.123 0.000 2.581 103 V HA 0.197 4.317 4.120 0.000 0.000 0.240 103 V C 1.087 177.319 176.094 0.229 0.000 1.054 103 V CA 0.426 62.828 62.300 0.171 0.000 1.076 103 V CB -0.290 31.594 31.823 0.101 0.000 0.748 103 V HN 0.550 nan 8.190 nan 0.000 0.474 104 I N -1.023 119.650 120.570 0.171 0.000 3.194 104 I HA 0.457 4.627 4.170 0.000 0.000 0.283 104 I C 0.192 176.421 176.117 0.185 0.000 1.199 104 I CA 0.529 61.944 61.300 0.191 0.000 1.328 104 I CB 0.614 38.717 38.000 0.172 0.000 1.404 104 I HN 0.153 nan 8.210 nan 0.000 0.618 105 S N 1.866 117.665 115.700 0.165 0.000 2.588 105 S HA 0.508 4.978 4.470 0.000 0.000 0.269 105 S C -0.280 174.356 174.600 0.060 0.000 1.157 105 S CA -0.872 57.398 58.200 0.117 0.000 0.824 105 S CB 1.425 64.693 63.200 0.113 0.000 1.126 105 S HN 0.686 nan 8.310 nan 0.000 0.464 106 L N 2.514 123.762 121.223 0.041 0.000 2.741 106 L HA 0.383 4.723 4.340 0.000 0.000 0.237 106 L C 0.347 177.220 176.870 0.005 0.000 1.178 106 L CA -0.047 54.791 54.840 -0.003 0.000 0.973 106 L CB -0.104 41.960 42.059 0.008 0.000 1.255 106 L HN 0.679 nan 8.230 nan 0.000 0.498 107 S N -1.838 113.878 115.700 0.026 0.000 2.643 107 S HA 0.834 5.304 4.470 0.000 0.000 0.270 107 S C -0.104 174.520 174.600 0.040 0.000 1.166 107 S CA -0.155 58.059 58.200 0.024 0.000 0.815 107 S CB 2.055 65.266 63.200 0.018 0.000 1.139 107 S HN 0.330 nan 8.310 nan 0.000 0.472 108 G N 1.233 110.053 108.800 0.033 0.000 2.693 108 G HA2 -0.158 3.802 3.960 0.000 0.000 0.226 108 G HA3 -0.158 3.802 3.960 0.000 0.000 0.226 108 G C -0.051 174.900 174.900 0.084 0.000 1.354 108 G CA 0.523 45.642 45.100 0.033 0.000 0.873 108 G HN 1.038 nan 8.290 nan 0.000 0.562 109 D N -0.724 119.728 120.400 0.086 0.000 2.347 109 D HA 0.046 4.686 4.640 0.000 0.000 0.215 109 D C 1.718 178.257 176.300 0.398 0.000 0.976 109 D CA 1.188 55.302 54.000 0.190 0.000 0.884 109 D CB -0.180 40.708 40.800 0.146 0.000 0.915 109 D HN 0.578 nan 8.370 nan 0.000 0.526 110 H N -1.230 117.918 119.070 0.130 0.000 2.505 110 H HA 0.183 4.739 4.556 0.000 0.000 0.289 110 H C 0.247 175.750 175.328 0.292 0.000 1.052 110 H CA -0.771 55.403 56.048 0.209 0.000 1.156 110 H CB 0.222 30.042 29.762 0.096 0.000 1.507 110 H HN 0.088 nan 8.280 nan 0.000 0.548 111 C N 2.443 121.913 119.300 0.283 0.000 2.648 111 C HA 0.045 4.505 4.460 0.000 0.000 0.419 111 C C 2.014 176.955 174.990 -0.081 0.000 1.352 111 C CA -0.214 58.856 59.018 0.087 0.000 1.816 111 C CB -1.260 26.499 27.740 0.031 0.000 2.598 111 C HN 0.685 nan 8.230 nan 0.000 0.598 112 I N 4.970 125.447 120.570 -0.156 0.000 4.018 112 I HA 0.341 4.511 4.170 0.000 0.000 0.337 112 I C 0.226 176.140 176.117 -0.339 0.000 1.327 112 I CA -0.215 60.888 61.300 -0.329 0.000 1.100 112 I CB -0.385 37.456 38.000 -0.265 0.000 1.025 112 I HN 0.343 nan 8.210 nan 0.000 0.396 113 I N 3.600 124.016 120.570 -0.256 0.000 2.648 113 I HA 0.161 4.331 4.170 0.000 0.000 0.284 113 I C 1.563 177.566 176.117 -0.189 0.000 1.153 113 I CA 1.268 62.437 61.300 -0.218 0.000 1.426 113 I CB -0.090 37.823 38.000 -0.145 0.000 1.381 113 I HN 0.599 nan 8.210 nan 0.000 0.571 114 G N 6.148 114.851 108.800 -0.162 0.000 2.176 114 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 114 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 114 G C 0.627 175.447 174.900 -0.133 0.000 0.979 114 G CA -0.152 44.876 45.100 -0.120 0.000 0.641 114 G HN 0.584 nan 8.290 nan 0.000 0.530 115 R N -0.430 119.948 120.500 -0.204 0.000 2.719 115 R HA 0.696 5.036 4.340 0.000 0.000 0.233 115 R C -0.529 175.690 176.300 -0.135 0.000 1.257 115 R CA -0.266 55.708 56.100 -0.210 0.000 1.109 115 R CB 0.615 30.679 30.300 -0.394 0.000 1.447 115 R HN 0.113 nan 8.270 nan 0.000 0.537 116 T N 1.557 116.060 114.554 -0.085 0.000 2.807 116 T HA 0.306 4.656 4.350 0.000 0.000 0.279 116 T C -0.953 173.730 174.700 -0.028 0.000 0.993 116 T CA -0.598 61.477 62.100 -0.043 0.000 0.970 116 T CB 1.151 70.010 68.868 -0.015 0.000 0.950 116 T HN 0.152 nan 8.240 nan 0.000 0.441 117 L N 5.161 126.361 121.223 -0.039 0.000 2.312 117 L HA 0.713 5.053 4.340 0.000 0.000 0.281 117 L C -0.959 175.862 176.870 -0.081 0.000 1.070 117 L CA -0.139 54.664 54.840 -0.061 0.000 0.805 117 L CB 0.918 42.964 42.059 -0.022 0.000 1.174 117 L HN 0.423 nan 8.230 nan 0.000 0.434 118 V N 5.560 125.415 119.914 -0.099 0.000 2.588 118 V HA 0.520 4.640 4.120 0.000 0.000 0.304 118 V C -0.651 175.399 176.094 -0.074 0.000 1.042 118 V CA -0.776 61.430 62.300 -0.157 0.000 0.877 118 V CB 1.954 33.562 31.823 -0.358 0.000 0.996 118 V HN 0.581 nan 8.190 nan 0.000 0.425 119 V N 4.620 124.506 119.914 -0.047 0.000 2.581 119 V HA 0.621 4.741 4.120 0.000 0.000 0.303 119 V C -0.500 175.558 176.094 -0.059 0.000 1.041 119 V CA -0.182 62.169 62.300 0.086 0.000 0.907 119 V CB 1.580 33.492 31.823 0.148 0.000 0.994 119 V HN 0.921 nan 8.190 nan 0.000 0.442 120 H N 3.303 122.455 119.070 0.137 0.000 2.615 120 H HA 0.333 4.889 4.556 0.000 0.000 0.346 120 H C 0.580 176.056 175.328 0.248 0.000 1.200 120 H CA 0.008 56.155 56.048 0.165 0.000 1.264 120 H CB 2.067 31.940 29.762 0.185 0.000 1.699 120 H HN 0.851 nan 8.280 nan 0.000 0.567 121 E N 0.961 121.369 120.200 0.348 0.000 2.106 121 E HA -0.081 4.269 4.350 0.000 0.000 0.192 121 E C -0.330 176.423 176.600 0.255 0.000 0.984 121 E CA 1.145 57.714 56.400 0.282 0.000 0.806 121 E CB 0.400 30.211 29.700 0.185 0.000 0.750 121 E HN 0.402 nan 8.360 nan 0.000 0.458 122 K N -0.720 119.784 120.400 0.173 0.000 2.349 122 K HA 0.567 4.887 4.320 0.000 0.000 0.243 122 K C -0.929 175.663 176.600 -0.014 0.000 1.058 122 K CA -0.638 55.657 56.287 0.013 0.000 0.871 122 K CB 1.629 34.147 32.500 0.031 0.000 1.337 122 K HN 0.028 nan 8.250 nan 0.000 0.469 123 A N 1.108 123.890 122.820 -0.064 0.000 2.445 123 A HA 0.039 4.359 4.320 0.000 0.000 0.242 123 A C -0.324 177.283 177.584 0.039 0.000 1.075 123 A CA 0.067 52.089 52.037 -0.024 0.000 0.777 123 A CB 0.064 19.043 19.000 -0.034 0.000 1.013 123 A HN 0.648 nan 8.150 nan 0.000 0.493 124 D N 1.255 121.710 120.400 0.092 0.000 2.317 124 D HA 0.134 4.774 4.640 0.000 0.000 0.252 124 D C 0.255 176.634 176.300 0.132 0.000 1.174 124 D CA -0.213 53.883 54.000 0.161 0.000 0.866 124 D CB 1.000 41.983 40.800 0.305 0.000 1.127 124 D HN 0.527 nan 8.370 nan 0.000 0.467 125 D N 3.959 124.422 120.400 0.105 0.000 2.336 125 D HA -0.075 4.565 4.640 0.000 0.000 0.229 125 D C 1.173 177.534 176.300 0.103 0.000 1.061 125 D CA -0.101 53.946 54.000 0.078 0.000 0.875 125 D CB -0.563 40.263 40.800 0.043 0.000 0.904 125 D HN 0.569 nan 8.370 nan 0.000 0.525 126 L N -1.339 119.990 121.223 0.177 0.000 4.001 126 L HA -0.242 4.098 4.340 0.000 0.000 0.413 126 L C 1.331 178.252 176.870 0.084 0.000 1.185 126 L CA 0.246 55.157 54.840 0.118 0.000 0.963 126 L CB -2.212 39.876 42.059 0.048 0.000 1.976 126 L HN 0.440 nan 8.230 nan 0.000 0.939 127 G N -0.522 108.386 108.800 0.181 0.000 2.159 127 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 127 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 127 G C 0.538 175.464 174.900 0.043 0.000 0.977 127 G CA 0.596 45.763 45.100 0.112 0.000 0.652 127 G HN 0.511 nan 8.290 nan 0.000 0.531 128 K N 0.223 120.646 120.400 0.039 0.000 2.498 128 K HA 0.377 4.697 4.320 0.000 0.000 0.207 128 K C 1.993 178.602 176.600 0.015 0.000 1.033 128 K CA 0.330 56.629 56.287 0.019 0.000 1.138 128 K CB 0.553 33.062 32.500 0.016 0.000 0.860 128 K HN 0.264 nan 8.250 nan 0.000 0.490 129 G N 0.159 108.968 108.800 0.015 0.000 2.880 129 G HA2 0.078 4.038 3.960 0.000 0.000 0.209 129 G HA3 0.078 4.038 3.960 0.000 0.000 0.209 129 G C 0.958 175.859 174.900 0.002 0.000 1.157 129 G CA 0.300 45.404 45.100 0.008 0.000 0.779 129 G HN 0.381 nan 8.290 nan 0.000 0.539 130 G N 0.113 108.914 108.800 0.001 0.000 2.143 130 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 130 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 130 G C 0.070 174.968 174.900 -0.004 0.000 0.991 130 G CA 0.533 45.632 45.100 -0.001 0.000 0.689 130 G HN 1.101 nan 8.290 nan 0.000 0.522 131 N N -1.527 117.169 118.700 -0.006 0.000 2.774 131 N HA 0.539 5.279 4.740 0.000 0.000 0.264 131 N C 0.504 176.006 175.510 -0.014 0.000 1.415 131 N CA -0.434 52.610 53.050 -0.009 0.000 0.815 131 N CB 0.690 39.170 38.487 -0.010 0.000 1.514 131 N HN 0.027 nan 8.380 nan 0.000 0.523 132 E N -0.311 119.880 120.200 -0.015 0.000 2.150 132 E HA -0.191 4.159 4.350 0.000 0.000 0.193 132 E C 1.114 177.695 176.600 -0.032 0.000 0.985 132 E CA 1.214 57.603 56.400 -0.018 0.000 0.814 132 E CB 0.045 29.735 29.700 -0.015 0.000 0.752 132 E HN 0.651 nan 8.360 nan 0.000 0.466 133 E N -0.001 120.177 120.200 -0.037 0.000 2.110 133 E HA -0.165 4.185 4.350 0.000 0.000 0.193 133 E C 1.920 178.468 176.600 -0.087 0.000 0.988 133 E CA 1.352 57.716 56.400 -0.060 0.000 0.804 133 E CB -0.566 29.106 29.700 -0.048 0.000 0.745 133 E HN 0.192 nan 8.360 nan 0.000 0.458 134 S N -1.018 114.648 115.700 -0.057 0.000 2.400 134 S HA -0.162 4.309 4.470 0.000 0.000 0.232 134 S C 1.927 176.506 174.600 -0.036 0.000 1.025 134 S CA 1.977 60.148 58.200 -0.049 0.000 0.993 134 S CB -0.672 62.523 63.200 -0.008 0.000 0.808 134 S HN 0.581 nan 8.310 nan 0.000 0.478 135 T N -1.864 112.675 114.554 -0.025 0.000 3.129 135 T HA 0.254 4.604 4.350 0.000 0.000 0.251 135 T C 1.330 176.032 174.700 0.004 0.000 1.117 135 T CA 0.196 62.298 62.100 0.003 0.000 1.034 135 T CB -0.014 68.852 68.868 -0.004 0.000 0.968 135 T HN 0.402 nan 8.240 nan 0.000 0.526 136 K N 0.765 121.119 120.400 -0.076 0.000 2.312 136 K HA 0.131 4.451 4.320 0.000 0.000 0.206 136 K C 2.015 178.400 176.600 -0.358 0.000 1.121 136 K CA 1.152 57.378 56.287 -0.101 0.000 0.923 136 K CB 0.438 32.869 32.500 -0.116 0.000 1.162 136 K HN 0.454 nan 8.250 nan 0.000 0.478 137 T N -3.429 110.812 114.554 -0.520 0.000 3.058 137 T HA 0.233 4.583 4.350 0.000 0.000 0.278 137 T C 1.172 175.412 174.700 -0.768 0.000 0.974 137 T CA 0.418 62.087 62.100 -0.718 0.000 0.893 137 T CB 1.056 69.703 68.868 -0.369 0.000 1.138 137 T HN 0.317 nan 8.240 nan 0.000 0.529 138 G N 2.703 111.072 108.800 -0.718 0.000 2.153 138 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 138 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 138 G C 0.402 175.238 174.900 -0.106 0.000 0.994 138 G CA 0.096 45.023 45.100 -0.287 0.000 0.698 138 G HN 0.632 nan 8.290 nan 0.000 0.521 139 N N -2.144 116.481 118.700 -0.125 0.000 2.725 139 N HA -0.275 4.465 4.740 0.000 0.000 0.249 139 N C 1.414 176.904 175.510 -0.032 0.000 1.103 139 N CA 1.524 54.539 53.050 -0.058 0.000 0.707 139 N CB -1.326 37.145 38.487 -0.028 0.000 1.043 139 N HN 1.563 nan 8.380 nan 0.000 0.553 140 A N -0.210 122.569 122.820 -0.068 0.000 2.206 140 A HA 0.437 4.757 4.320 0.000 0.000 0.211 140 A C 1.576 179.192 177.584 0.053 0.000 1.158 140 A CA 1.626 53.636 52.037 -0.046 0.000 0.761 140 A CB -0.155 18.741 19.000 -0.174 0.000 0.801 140 A HN 1.145 nan 8.150 nan 0.000 0.473 141 G N -0.341 108.502 108.800 0.071 0.000 2.553 141 G HA2 -0.112 3.848 3.960 0.000 0.000 0.242 141 G HA3 -0.112 3.848 3.960 0.000 0.000 0.242 141 G C 0.414 175.492 174.900 0.297 0.000 1.277 141 G CA 0.367 45.558 45.100 0.151 0.000 0.910 141 G HN 1.760 nan 8.290 nan 0.000 0.576 142 S N -0.240 115.593 115.700 0.223 0.000 2.600 142 S HA 0.573 5.043 4.470 0.000 0.000 0.265 142 S C 0.453 175.151 174.600 0.164 0.000 1.325 142 S CA 0.382 58.690 58.200 0.179 0.000 1.002 142 S CB 0.944 64.203 63.200 0.100 0.000 0.921 142 S HN 0.824 nan 8.310 nan 0.000 0.554 143 R N 1.463 121.973 120.500 0.016 0.000 2.198 143 R HA 0.369 4.709 4.340 0.000 0.000 0.339 143 R C 0.487 176.725 176.300 -0.104 0.000 1.020 143 R CA -0.352 55.638 56.100 -0.183 0.000 0.864 143 R CB 0.544 30.713 30.300 -0.218 0.000 1.105 143 R HN 0.642 nan 8.270 nan 0.000 0.463 144 L N 1.358 122.525 121.223 -0.093 0.000 2.209 144 L HA 0.222 4.562 4.340 0.000 0.000 0.207 144 L C 0.792 177.623 176.870 -0.064 0.000 1.094 144 L CA 0.538 55.347 54.840 -0.051 0.000 0.790 144 L CB 0.076 42.114 42.059 -0.035 0.000 0.932 144 L HN 0.629 nan 8.230 nan 0.000 0.447 145 A N -0.925 121.844 122.820 -0.085 0.000 2.604 145 A HA 0.613 4.933 4.320 0.000 0.000 0.295 145 A C -1.105 176.432 177.584 -0.080 0.000 1.067 145 A CA -0.581 51.416 52.037 -0.067 0.000 0.683 145 A CB 1.239 20.211 19.000 -0.047 0.000 1.281 145 A HN 0.240 nan 8.150 nan 0.000 0.407 146 c N -0.853 117.708 118.600 -0.064 0.000 3.321 146 c HA 1.062 5.632 4.570 0.000 0.000 0.329 146 c C 0.100 174.167 174.090 -0.039 0.000 1.394 146 c CA -0.089 56.200 56.329 -0.067 0.000 1.291 146 c CB 1.222 43.668 42.510 -0.107 0.000 1.606 146 c HN 2.482 nan 8.230 nan 0.000 0.463 147 G N -0.243 108.539 108.800 -0.030 0.000 2.646 147 G HA2 0.625 4.586 3.960 0.000 0.000 0.291 147 G HA3 0.625 4.586 3.960 0.000 0.000 0.291 147 G C -1.665 173.222 174.900 -0.022 0.000 1.445 147 G CA -0.475 44.614 45.100 -0.019 0.000 0.814 147 G HN 1.265 nan 8.290 nan 0.000 0.495 148 V N 1.027 120.926 119.914 -0.025 0.000 2.607 148 V HA 0.336 4.456 4.120 0.000 0.000 0.289 148 V C 0.508 176.572 176.094 -0.051 0.000 1.053 148 V CA -0.379 61.897 62.300 -0.040 0.000 0.996 148 V CB 1.393 33.195 31.823 -0.035 0.000 0.995 148 V HN 0.546 nan 8.190 nan 0.000 0.476 149 I N 3.959 124.469 120.570 -0.100 0.000 2.379 149 I HA 0.448 4.618 4.170 0.000 0.000 0.290 149 I C 0.931 176.966 176.117 -0.135 0.000 1.063 149 I CA 0.547 61.757 61.300 -0.149 0.000 1.351 149 I CB 0.722 38.522 38.000 -0.333 0.000 1.410 149 I HN 0.753 nan 8.210 nan 0.000 0.505 150 G N 6.478 115.227 108.800 -0.084 0.000 2.454 150 G HA2 0.675 4.635 3.960 0.000 0.000 0.329 150 G HA3 0.675 4.635 3.960 0.000 0.000 0.329 150 G C -0.471 174.397 174.900 -0.054 0.000 1.177 150 G CA -0.804 44.258 45.100 -0.063 0.000 0.951 150 G HN 0.457 nan 8.290 nan 0.000 0.485 151 I N 1.022 121.567 120.570 -0.042 0.000 2.588 151 I HA 0.359 4.529 4.170 0.000 0.000 0.283 151 I C 0.866 176.980 176.117 -0.004 0.000 1.119 151 I CA 0.130 61.416 61.300 -0.024 0.000 1.419 151 I CB 1.201 39.189 38.000 -0.020 0.000 1.394 151 I HN 0.505 nan 8.210 nan 0.000 0.562 152 A N 6.141 128.968 122.820 0.012 0.000 2.384 152 A HA 0.502 4.822 4.320 0.000 0.000 0.312 152 A C -0.426 177.176 177.584 0.030 0.000 1.113 152 A CA -0.590 51.461 52.037 0.022 0.000 0.779 152 A CB 1.483 20.503 19.000 0.034 0.000 1.307 152 A HN 0.721 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481