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 1pu0_1_D 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 T N -3.264 111.317 114.554 0.046 0.000 3.087 2 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 2 T C 0.246 175.005 174.700 0.098 0.000 0.956 2 T CA 0.147 62.288 62.100 0.068 0.000 0.894 2 T CB 0.158 69.067 68.868 0.067 0.000 1.160 2 T HN 0.353 nan 8.240 nan 0.000 0.532 3 K N 0.771 121.223 120.400 0.087 0.000 2.375 3 K HA 0.868 5.188 4.320 -0.000 0.000 0.249 3 K C -1.132 175.516 176.600 0.079 0.000 0.942 3 K CA -0.675 55.681 56.287 0.116 0.000 0.806 3 K CB 2.528 35.099 32.500 0.118 0.000 1.227 3 K HN 0.276 nan 8.250 nan 0.000 0.430 4 A N 1.078 123.966 122.820 0.114 0.000 2.569 4 A HA 0.881 5.201 4.320 -0.000 0.000 0.290 4 A C -1.667 176.025 177.584 0.179 0.000 1.136 4 A CA -0.756 51.321 52.037 0.066 0.000 0.710 4 A CB 1.961 20.895 19.000 -0.110 0.000 1.303 4 A HN 0.422 nan 8.150 nan 0.000 0.413 5 V N -1.025 118.966 119.914 0.129 0.000 3.120 5 V HA 0.662 4.781 4.120 -0.000 0.000 0.303 5 V C -1.618 174.544 176.094 0.113 0.000 1.238 5 V CA -0.203 62.165 62.300 0.114 0.000 1.008 5 V CB 1.808 33.638 31.823 0.012 0.000 1.064 5 V HN 1.816 nan 8.190 nan 0.000 0.434 6 C N 5.385 124.745 119.300 0.100 0.000 2.642 6 C HA 0.743 5.203 4.460 -0.000 0.000 0.344 6 C C -0.887 174.115 174.990 0.020 0.000 1.110 6 C CA -0.344 58.722 59.018 0.080 0.000 1.298 6 C CB 0.776 28.619 27.740 0.172 0.000 1.827 6 C HN 0.825 nan 8.230 nan 0.000 0.467 7 V N 7.640 127.556 119.914 0.003 0.000 2.348 7 V HA 0.342 4.462 4.120 -0.000 0.000 0.270 7 V C 0.157 176.245 176.094 -0.010 0.000 1.037 7 V CA -0.062 62.232 62.300 -0.010 0.000 0.872 7 V CB 1.008 32.822 31.823 -0.014 0.000 1.002 7 V HN 0.739 nan 8.190 nan 0.000 0.464 8 L N 6.304 127.522 121.223 -0.009 0.000 2.292 8 L HA 0.580 4.920 4.340 -0.000 0.000 0.284 8 L C 0.168 177.025 176.870 -0.022 0.000 1.065 8 L CA -0.168 54.664 54.840 -0.012 0.000 0.806 8 L CB 0.935 42.995 42.059 0.002 0.000 1.175 8 L HN 0.560 nan 8.230 nan 0.000 0.431 9 K N 1.514 121.897 120.400 -0.028 0.000 2.482 9 K HA 0.833 5.152 4.320 -0.000 0.000 0.257 9 K C -0.432 176.147 176.600 -0.035 0.000 0.969 9 K CA -0.782 55.488 56.287 -0.029 0.000 0.842 9 K CB 2.688 35.174 32.500 -0.024 0.000 1.359 9 K HN 0.718 nan 8.250 nan 0.000 0.441 10 G N -0.167 108.614 108.800 -0.032 0.000 2.706 10 G HA2 0.153 4.113 3.960 -0.000 0.000 0.307 10 G HA3 0.153 4.113 3.960 -0.000 0.000 0.307 10 G C -0.745 174.140 174.900 -0.025 0.000 1.307 10 G CA -0.428 44.652 45.100 -0.033 0.000 0.790 10 G HN 0.503 nan 8.290 nan 0.000 0.503 11 D N -0.335 120.052 120.400 -0.022 0.000 2.348 11 D HA 0.153 4.793 4.640 -0.000 0.000 0.211 11 D C 1.486 177.778 176.300 -0.013 0.000 0.998 11 D CA 0.968 54.958 54.000 -0.015 0.000 0.873 11 D CB 0.708 41.501 40.800 -0.012 0.000 0.925 11 D HN 0.423 nan 8.370 nan 0.000 0.524 12 G N 1.128 109.919 108.800 -0.016 0.000 2.890 12 G HA2 0.277 4.237 3.960 -0.000 0.000 0.189 12 G HA3 0.277 4.237 3.960 -0.000 0.000 0.189 12 G C -1.628 173.261 174.900 -0.018 0.000 1.342 12 G CA -0.485 44.607 45.100 -0.014 0.000 1.026 12 G HN -0.098 nan 8.290 nan 0.000 0.579 13 P HA 0.125 nan 4.420 nan 0.000 0.245 13 P C 0.099 177.379 177.300 -0.033 0.000 1.212 13 P CA 0.072 63.158 63.100 -0.023 0.000 0.774 13 P CB 0.230 31.918 31.700 -0.020 0.000 0.999 14 V N 2.666 122.556 119.914 -0.041 0.000 2.488 14 V HA 0.182 4.302 4.120 -0.000 0.000 0.277 14 V C 0.466 176.533 176.094 -0.045 0.000 1.046 14 V CA 0.194 62.461 62.300 -0.055 0.000 0.986 14 V CB 0.309 32.089 31.823 -0.072 0.000 0.989 14 V HN 0.295 nan 8.190 nan 0.000 0.475 15 Q N 3.806 123.580 119.800 -0.044 0.000 2.522 15 Q HA 0.838 5.178 4.340 -0.000 0.000 0.285 15 Q C -0.531 175.448 176.000 -0.035 0.000 0.982 15 Q CA -0.857 54.925 55.803 -0.034 0.000 0.805 15 Q CB 2.585 31.306 28.738 -0.028 0.000 1.457 15 Q HN 0.838 nan 8.270 nan 0.000 0.394 16 G N 0.295 109.078 108.800 -0.029 0.000 2.342 16 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 16 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 16 G C -1.911 172.968 174.900 -0.034 0.000 1.313 16 G CA -0.845 44.235 45.100 -0.033 0.000 0.830 16 G HN 0.548 nan 8.290 nan 0.000 0.506 17 I N 0.694 121.232 120.570 -0.054 0.000 2.499 17 I HA 0.461 4.631 4.170 -0.000 0.000 0.288 17 I C -0.903 175.132 176.117 -0.137 0.000 1.048 17 I CA -0.817 60.438 61.300 -0.076 0.000 1.062 17 I CB 2.069 40.022 38.000 -0.078 0.000 1.238 17 I HN 0.180 nan 8.210 nan 0.000 0.426 18 I N 5.532 126.012 120.570 -0.151 0.000 2.465 18 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 18 I C -0.486 175.358 176.117 -0.455 0.000 1.014 18 I CA -0.652 60.468 61.300 -0.300 0.000 1.093 18 I CB 1.746 39.640 38.000 -0.176 0.000 1.267 18 I HN 0.541 nan 8.210 nan 0.000 0.431 19 N N 6.028 124.225 118.700 -0.838 0.000 2.417 19 N HA 0.622 5.362 4.740 -0.000 0.000 0.300 19 N C -1.239 173.654 175.510 -1.030 0.000 1.102 19 N CA -0.256 52.206 53.050 -0.978 0.000 0.886 19 N CB 2.283 39.736 38.487 -1.723 0.000 1.203 19 N HN 0.269 nan 8.380 nan 0.000 0.496 20 F N -0.022 119.717 119.950 -0.352 0.000 2.565 20 F HA 0.382 4.908 4.527 -0.000 0.000 0.313 20 F C 0.298 176.174 175.800 0.127 0.000 1.091 20 F CA -0.819 57.160 58.000 -0.034 0.000 0.915 20 F CB 2.392 41.392 39.000 0.000 0.000 1.208 20 F HN 0.336 nan 8.300 nan 0.000 0.453 21 E N 2.329 122.813 120.200 0.473 0.000 2.304 21 E HA 0.281 4.630 4.350 -0.000 0.000 0.277 21 E C -1.860 174.895 176.600 0.258 0.000 0.898 21 E CA -0.697 55.921 56.400 0.363 0.000 0.764 21 E CB 2.120 32.078 29.700 0.430 0.000 1.216 21 E HN 0.724 nan 8.360 nan 0.000 0.419 22 Q N 4.198 124.106 119.800 0.179 0.000 2.397 22 Q HA 0.235 4.575 4.340 -0.000 0.000 0.260 22 Q C -0.330 175.726 176.000 0.094 0.000 1.002 22 Q CA -0.560 55.321 55.803 0.130 0.000 0.716 22 Q CB 1.055 29.863 28.738 0.116 0.000 1.258 22 Q HN 0.412 nan 8.270 nan 0.000 0.477 23 K N 1.424 121.871 120.400 0.079 0.000 2.148 23 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 23 K C -0.392 176.236 176.600 0.046 0.000 1.050 23 K CA 1.233 57.554 56.287 0.057 0.000 0.942 23 K CB 0.329 32.854 32.500 0.042 0.000 0.724 23 K HN 0.571 nan 8.250 nan 0.000 0.446 24 E N -1.683 118.544 120.200 0.045 0.000 2.340 24 E HA 0.192 4.542 4.350 -0.000 0.000 0.273 24 E C 0.004 176.626 176.600 0.037 0.000 0.891 24 E CA -0.298 56.123 56.400 0.035 0.000 0.757 24 E CB 1.812 31.529 29.700 0.028 0.000 1.231 24 E HN -0.123 nan 8.360 nan 0.000 0.439 25 S N 2.305 118.022 115.700 0.029 0.000 2.387 25 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 25 S C 0.629 175.243 174.600 0.023 0.000 1.035 25 S CA 1.469 59.684 58.200 0.025 0.000 1.014 25 S CB -0.175 63.035 63.200 0.016 0.000 0.836 25 S HN 0.524 nan 8.310 nan 0.000 0.466 26 N N 1.315 120.027 118.700 0.021 0.000 2.535 26 N HA 0.319 5.059 4.740 -0.000 0.000 0.294 26 N C -0.030 175.497 175.510 0.028 0.000 1.408 26 N CA 0.214 53.275 53.050 0.018 0.000 0.927 26 N CB 0.954 39.445 38.487 0.006 0.000 1.276 26 N HN 0.426 nan 8.380 nan 0.000 0.505 27 G N 0.872 109.696 108.800 0.040 0.000 2.644 27 G HA2 0.560 4.520 3.960 -0.000 0.000 0.307 27 G HA3 0.560 4.520 3.960 -0.000 0.000 0.307 27 G C -2.813 172.127 174.900 0.066 0.000 1.250 27 G CA -1.238 43.890 45.100 0.047 0.000 0.996 27 G HN -0.112 nan 8.290 nan 0.000 0.489 28 P HA 0.306 nan 4.420 nan 0.000 0.274 28 P C -0.554 176.814 177.300 0.113 0.000 1.237 28 P CA -0.293 62.860 63.100 0.087 0.000 0.793 28 P CB 1.549 33.293 31.700 0.073 0.000 0.977 29 V N 2.680 122.683 119.914 0.147 0.000 2.394 29 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 29 V C 0.706 176.932 176.094 0.220 0.000 1.031 29 V CA -0.537 61.885 62.300 0.203 0.000 0.881 29 V CB 0.925 32.897 31.823 0.248 0.000 0.982 29 V HN 0.431 nan 8.190 nan 0.000 0.451 30 K N 3.295 123.845 120.400 0.249 0.000 2.205 30 K HA 0.655 4.975 4.320 -0.000 0.000 0.279 30 K C -1.069 175.774 176.600 0.404 0.000 1.027 30 K CA -0.447 56.003 56.287 0.273 0.000 0.932 30 K CB 1.804 34.415 32.500 0.185 0.000 1.032 30 K HN 0.467 nan 8.250 nan 0.000 0.466 31 V N 4.062 124.165 119.914 0.314 0.000 2.443 31 V HA 0.507 4.627 4.120 -0.000 0.000 0.293 31 V C -1.087 175.133 176.094 0.210 0.000 1.021 31 V CA -0.808 61.535 62.300 0.073 0.000 0.848 31 V CB 0.427 32.246 31.823 -0.007 0.000 0.998 31 V HN 0.948 nan 8.190 nan 0.000 0.424 32 W N 3.571 124.758 121.300 -0.188 0.000 3.137 32 W HA 0.932 5.592 4.660 -0.000 0.000 0.324 32 W C -0.178 176.267 176.519 -0.123 0.000 1.253 32 W CA -0.128 57.141 57.345 -0.126 0.000 1.183 32 W CB 1.264 30.677 29.460 -0.079 0.000 1.424 32 W HN 1.010 nan 8.180 nan 0.000 0.566 33 G N 0.328 109.091 108.800 -0.062 0.000 2.351 33 G HA2 0.425 4.385 3.960 -0.000 0.000 0.279 33 G HA3 0.425 4.385 3.960 -0.000 0.000 0.279 33 G C -1.758 173.107 174.900 -0.058 0.000 1.297 33 G CA -0.327 44.681 45.100 -0.152 0.000 0.886 33 G HN 1.009 nan 8.290 nan 0.000 0.493 34 S N -0.808 114.851 115.700 -0.068 0.000 2.538 34 S HA 0.793 5.262 4.470 -0.000 0.000 0.288 34 S C -0.823 173.740 174.600 -0.062 0.000 1.108 34 S CA -0.655 57.513 58.200 -0.052 0.000 0.971 34 S CB 0.832 64.016 63.200 -0.027 0.000 1.041 34 S HN 0.669 nan 8.310 nan 0.000 0.483 35 I N 4.554 125.081 120.570 -0.072 0.000 2.498 35 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 35 I C -0.270 175.805 176.117 -0.071 0.000 1.032 35 I CA -0.827 60.431 61.300 -0.070 0.000 1.073 35 I CB 2.143 40.093 38.000 -0.084 0.000 1.251 35 I HN 0.603 nan 8.210 nan 0.000 0.426 36 K N 2.889 123.253 120.400 -0.061 0.000 2.313 36 K HA 0.874 5.194 4.320 -0.000 0.000 0.235 36 K C 0.634 177.194 176.600 -0.066 0.000 1.035 36 K CA -0.469 55.785 56.287 -0.056 0.000 0.868 36 K CB 1.668 34.146 32.500 -0.038 0.000 1.232 36 K HN 0.719 nan 8.250 nan 0.000 0.459 37 G N -0.221 108.545 108.800 -0.056 0.000 2.157 37 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 37 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 37 G C -0.350 174.503 174.900 -0.077 0.000 0.979 37 G CA 0.150 45.217 45.100 -0.055 0.000 0.650 37 G HN 0.337 nan 8.290 nan 0.000 0.529 38 L N 1.753 122.909 121.223 -0.112 0.000 2.325 38 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 38 L C 1.434 178.280 176.870 -0.040 0.000 1.054 38 L CA -0.428 54.294 54.840 -0.197 0.000 0.804 38 L CB 1.496 43.313 42.059 -0.403 0.000 1.200 38 L HN 0.336 nan 8.230 nan 0.000 0.436 39 T N -1.287 113.314 114.554 0.079 0.000 2.926 39 T HA 0.061 4.411 4.350 -0.000 0.000 0.307 39 T C 0.086 174.933 174.700 0.245 0.000 1.059 39 T CA -0.687 61.515 62.100 0.170 0.000 1.122 39 T CB 0.842 69.819 68.868 0.181 0.000 0.972 39 T HN 0.640 nan 8.240 nan 0.000 0.545 40 E N 0.967 121.240 120.200 0.122 0.000 2.452 40 E HA 0.402 4.752 4.350 -0.000 0.000 0.261 40 E C 0.829 177.477 176.600 0.081 0.000 0.987 40 E CA 0.771 57.225 56.400 0.091 0.000 0.926 40 E CB -0.485 29.242 29.700 0.045 0.000 0.934 40 E HN 1.127 nan 8.360 nan 0.000 0.452 41 G N 2.586 111.427 108.800 0.068 0.000 2.396 41 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 41 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 41 G C -0.970 173.913 174.900 -0.028 0.000 1.248 41 G CA -0.547 44.552 45.100 -0.001 0.000 1.033 41 G HN 0.557 nan 8.290 nan 0.000 0.502 42 L N 1.440 122.582 121.223 -0.135 0.000 2.350 42 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 42 L C 0.171 176.827 176.870 -0.357 0.000 1.099 42 L CA -0.645 54.121 54.840 -0.124 0.000 0.808 42 L CB 1.042 43.056 42.059 -0.074 0.000 1.149 42 L HN 0.545 nan 8.230 nan 0.000 0.442 43 H N 1.743 120.829 119.070 0.027 0.000 2.667 43 H HA 0.228 4.784 4.556 -0.000 0.000 0.353 43 H C 0.027 175.410 175.328 0.091 0.000 1.072 43 H CA -0.676 55.413 56.048 0.067 0.000 1.214 43 H CB 1.997 31.793 29.762 0.058 0.000 1.600 43 H HN 0.764 nan 8.280 nan 0.000 0.527 44 G N 1.588 110.510 108.800 0.203 0.000 2.484 44 G HA2 0.155 4.115 3.960 -0.000 0.000 0.235 44 G HA3 0.155 4.115 3.960 -0.000 0.000 0.235 44 G C -0.954 173.988 174.900 0.069 0.000 1.282 44 G CA 0.189 45.348 45.100 0.097 0.000 0.857 44 G HN 0.400 nan 8.290 nan 0.000 0.571 45 F N 2.337 121.976 119.950 -0.517 0.000 2.745 45 F HA 0.486 5.013 4.527 -0.000 0.000 0.343 45 F C -0.585 174.949 175.800 -0.443 0.000 1.196 45 F CA -0.885 56.917 58.000 -0.330 0.000 1.021 45 F CB 1.150 40.091 39.000 -0.098 0.000 1.297 45 F HN 0.661 nan 8.300 nan 0.000 0.486 46 H N 2.451 121.482 119.070 -0.065 0.000 3.016 46 H HA 0.665 5.221 4.556 -0.000 0.000 0.362 46 H C -1.326 173.958 175.328 -0.072 0.000 1.233 46 H CA -1.340 54.633 56.048 -0.124 0.000 1.124 46 H CB 1.793 31.347 29.762 -0.347 0.000 1.850 46 H HN 0.200 nan 8.280 nan 0.000 0.549 47 V N 2.522 122.483 119.914 0.078 0.000 2.432 47 V HA 0.142 4.262 4.120 -0.000 0.000 0.275 47 V C 0.146 176.318 176.094 0.130 0.000 1.043 47 V CA -0.318 62.032 62.300 0.084 0.000 0.925 47 V CB 0.222 32.075 31.823 0.051 0.000 0.985 47 V HN 0.705 nan 8.190 nan 0.000 0.466 48 H N 2.534 121.601 119.070 -0.006 0.000 2.544 48 H HA 0.264 4.820 4.556 -0.000 0.000 0.342 48 H C 0.783 176.038 175.328 -0.122 0.000 1.185 48 H CA -0.534 55.518 56.048 0.006 0.000 1.264 48 H CB 2.360 32.148 29.762 0.043 0.000 1.607 48 H HN 0.730 nan 8.280 nan 0.000 0.550 49 E N 1.541 121.658 120.200 -0.138 0.000 2.051 49 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 49 E C -0.436 175.830 176.600 -0.557 0.000 0.991 49 E CA 1.117 57.235 56.400 -0.471 0.000 0.799 49 E CB 0.256 29.399 29.700 -0.929 0.000 0.748 49 E HN 0.230 nan 8.360 nan 0.000 0.449 50 F N -0.732 119.235 119.950 0.029 0.000 2.443 50 F HA 0.402 4.929 4.527 -0.000 0.000 0.335 50 F C 1.021 176.801 175.800 -0.034 0.000 1.104 50 F CA -0.844 57.148 58.000 -0.015 0.000 1.013 50 F CB 1.661 40.664 39.000 0.005 0.000 1.136 50 F HN -0.138 nan 8.300 nan 0.000 0.470 51 G N 1.042 109.920 108.800 0.130 0.000 3.471 51 G HA2 0.047 4.007 3.960 -0.000 0.000 0.254 51 G HA3 0.047 4.007 3.960 -0.000 0.000 0.254 51 G C -0.621 174.308 174.900 0.048 0.000 1.199 51 G CA -0.087 45.037 45.100 0.040 0.000 1.683 51 G HN 0.495 nan 8.290 nan 0.000 0.625 52 D N 0.188 120.638 120.400 0.083 0.000 2.441 52 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 52 D C 0.189 176.504 176.300 0.025 0.000 1.073 52 D CA -0.566 53.459 54.000 0.042 0.000 0.850 52 D CB 0.462 41.280 40.800 0.030 0.000 1.062 52 D HN 0.185 nan 8.370 nan 0.000 0.524 53 N N 2.628 121.329 118.700 0.002 0.000 2.273 53 N HA -0.048 4.692 4.740 -0.000 0.000 0.231 53 N C 1.008 176.512 175.510 -0.010 0.000 1.134 53 N CA 0.076 53.122 53.050 -0.007 0.000 0.856 53 N CB 0.538 39.017 38.487 -0.014 0.000 1.068 53 N HN 0.424 nan 8.380 nan 0.000 0.510 54 T N -2.345 112.202 114.554 -0.011 0.000 2.833 54 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 54 T C 1.170 175.863 174.700 -0.012 0.000 1.054 54 T CA 0.913 63.004 62.100 -0.015 0.000 1.135 54 T CB -0.052 68.803 68.868 -0.021 0.000 0.869 54 T HN 0.174 nan 8.240 nan 0.000 0.466 55 A N 0.863 123.678 122.820 -0.009 0.000 3.154 55 A HA 0.737 5.057 4.320 -0.000 0.000 0.310 55 A C 1.192 178.772 177.584 -0.007 0.000 1.093 55 A CA -0.077 51.956 52.037 -0.006 0.000 1.006 55 A CB -0.843 18.156 19.000 -0.003 0.000 1.084 55 A HN 1.094 nan 8.150 nan 0.000 0.549 56 G N -0.435 108.358 108.800 -0.012 0.000 2.574 56 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.282 56 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.282 56 G C 1.065 175.949 174.900 -0.026 0.000 1.257 56 G CA 0.171 45.259 45.100 -0.020 0.000 0.956 56 G HN 0.984 nan 8.290 nan 0.000 0.560 57 C N -0.061 119.212 119.300 -0.044 0.000 2.456 57 C HA 0.138 4.597 4.460 -0.000 0.000 0.279 57 C C 3.091 178.052 174.990 -0.047 0.000 1.427 57 C CA 1.589 60.563 59.018 -0.074 0.000 1.778 57 C CB -1.597 26.068 27.740 -0.124 0.000 1.842 57 C HN 0.830 nan 8.230 nan 0.000 0.531 58 T N 1.870 116.417 114.554 -0.011 0.000 2.788 58 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 58 T C 1.916 176.648 174.700 0.053 0.000 1.044 58 T CA 2.059 64.173 62.100 0.022 0.000 1.139 58 T CB -0.320 68.562 68.868 0.023 0.000 0.867 58 T HN 0.786 nan 8.240 nan 0.000 0.454 59 S N 1.280 117.006 115.700 0.043 0.000 2.607 59 S HA 0.283 4.753 4.470 -0.000 0.000 0.224 59 S C 2.109 176.796 174.600 0.146 0.000 0.969 59 S CA 0.414 58.656 58.200 0.069 0.000 0.927 59 S CB -0.285 62.930 63.200 0.025 0.000 0.772 59 S HN 0.475 nan 8.310 nan 0.000 0.533 60 A N 1.478 124.372 122.820 0.122 0.000 2.172 60 A HA 0.484 4.804 4.320 -0.000 0.000 0.216 60 A C 1.596 179.362 177.584 0.303 0.000 1.154 60 A CA 0.677 52.822 52.037 0.180 0.000 0.701 60 A CB -1.293 17.720 19.000 0.021 0.000 0.789 60 A HN 1.379 nan 8.150 nan 0.000 0.465 61 G N -0.818 108.176 108.800 0.324 0.000 2.642 61 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.231 61 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.231 61 G C -2.456 172.606 174.900 0.270 0.000 1.338 61 G CA -0.181 45.106 45.100 0.313 0.000 0.883 61 G HN 0.511 nan 8.290 nan 0.000 0.570 62 P HA 0.293 nan 4.420 nan 0.000 0.293 62 P C -0.142 177.065 177.300 -0.155 0.000 1.304 62 P CA -0.488 62.595 63.100 -0.028 0.000 0.767 62 P CB 0.335 31.950 31.700 -0.143 0.000 1.247 63 H N -0.970 117.786 119.070 -0.524 0.000 2.897 63 H HA 0.033 4.589 4.556 -0.000 0.000 0.347 63 H C 0.160 175.283 175.328 -0.342 0.000 1.068 63 H CA -0.537 55.176 56.048 -0.558 0.000 1.426 63 H CB -0.094 29.391 29.762 -0.462 0.000 1.410 63 H HN 0.351 nan 8.280 nan 0.000 0.597 64 F N 3.431 123.250 119.950 -0.217 0.000 2.571 64 F HA -0.106 4.421 4.527 -0.000 0.000 0.390 64 F C 0.401 176.087 175.800 -0.190 0.000 1.043 64 F CA 0.010 57.886 58.000 -0.208 0.000 1.164 64 F CB 0.177 39.087 39.000 -0.151 0.000 1.049 64 F HN 0.551 nan 8.300 nan 0.000 0.552 65 N N 8.080 126.479 118.700 -0.502 0.000 2.673 65 N HA 0.238 4.978 4.740 -0.000 0.000 0.265 65 N C -2.106 173.171 175.510 -0.388 0.000 1.709 65 N CA -1.422 51.360 53.050 -0.447 0.000 0.792 65 N CB 0.478 38.735 38.487 -0.384 0.000 1.286 65 N HN 0.251 nan 8.380 nan 0.000 0.506 66 P HA -0.030 nan 4.420 nan 0.000 0.226 66 P C 0.756 177.961 177.300 -0.158 0.000 1.153 66 P CA 0.711 63.636 63.100 -0.291 0.000 0.777 66 P CB 0.597 32.108 31.700 -0.314 0.000 0.794 67 L N -1.127 119.993 121.223 -0.171 0.000 2.667 67 L HA 0.189 4.529 4.340 -0.000 0.000 0.232 67 L C 0.537 177.375 176.870 -0.054 0.000 1.138 67 L CA -0.045 54.748 54.840 -0.079 0.000 0.921 67 L CB -0.426 41.594 42.059 -0.065 0.000 1.180 67 L HN -0.211 nan 8.230 nan 0.000 0.487 68 S N 0.761 116.421 115.700 -0.065 0.000 3.631 68 S HA -0.182 4.288 4.470 -0.000 0.000 0.366 68 S C 0.558 175.161 174.600 0.005 0.000 0.993 68 S CA 0.646 58.827 58.200 -0.031 0.000 1.167 68 S CB -1.118 62.067 63.200 -0.024 0.000 0.909 68 S HN 0.448 nan 8.310 nan 0.000 0.478 69 R N 0.438 120.960 120.500 0.035 0.000 2.607 69 R HA 0.473 4.813 4.340 -0.000 0.000 0.261 69 R C 0.482 176.824 176.300 0.069 0.000 1.051 69 R CA -0.761 55.356 56.100 0.028 0.000 1.110 69 R CB 0.723 31.011 30.300 -0.019 0.000 1.158 69 R HN 0.197 nan 8.270 nan 0.000 0.543 70 K N 0.484 120.859 120.400 -0.043 0.000 2.107 70 K HA 0.066 4.386 4.320 -0.000 0.000 0.251 70 K C -0.183 176.145 176.600 -0.454 0.000 1.012 70 K CA -0.400 55.828 56.287 -0.100 0.000 0.920 70 K CB 0.475 32.934 32.500 -0.069 0.000 1.033 70 K HN 0.435 nan 8.250 nan 0.000 0.478 71 H N -0.569 118.109 119.070 -0.654 0.000 2.815 71 H HA 0.251 4.807 4.556 -0.000 0.000 0.350 71 H C 0.034 175.144 175.328 -0.363 0.000 1.080 71 H CA 1.084 56.642 56.048 -0.815 0.000 1.433 71 H CB 0.553 30.092 29.762 -0.372 0.000 1.432 71 H HN 0.644 nan 8.280 nan 0.000 0.592 72 G N 1.809 110.052 108.800 -0.928 0.000 2.870 72 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 72 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 72 G C -0.452 174.155 174.900 -0.487 0.000 1.324 72 G CA -0.535 44.262 45.100 -0.504 0.000 0.808 72 G HN 0.886 nan 8.290 nan 0.000 0.535 73 G N -0.796 107.878 108.800 -0.210 0.000 2.477 73 G HA2 0.559 4.519 3.960 -0.000 0.000 0.304 73 G HA3 0.559 4.519 3.960 -0.000 0.000 0.304 73 G C -1.013 173.843 174.900 -0.072 0.000 1.175 73 G CA -0.983 44.057 45.100 -0.100 0.000 0.907 73 G HN 0.330 nan 8.290 nan 0.000 0.509 74 P HA -0.069 nan 4.420 nan 0.000 0.220 74 P C 1.079 178.380 177.300 0.002 0.000 1.148 74 P CA 1.134 64.239 63.100 0.009 0.000 0.803 74 P CB 0.309 32.042 31.700 0.054 0.000 0.782 75 K N -0.756 119.643 120.400 -0.002 0.000 2.418 75 K HA 0.033 4.353 4.320 -0.000 0.000 0.195 75 K C 0.467 177.058 176.600 -0.016 0.000 1.035 75 K CA 0.175 56.461 56.287 -0.002 0.000 1.003 75 K CB -0.157 32.344 32.500 0.002 0.000 0.793 75 K HN 0.201 nan 8.250 nan 0.000 0.494 76 D N 1.126 121.504 120.400 -0.037 0.000 2.341 76 D HA -0.040 4.600 4.640 -0.000 0.000 0.245 76 D C 0.951 177.224 176.300 -0.046 0.000 1.106 76 D CA 0.185 54.157 54.000 -0.048 0.000 0.905 76 D CB 1.614 42.367 40.800 -0.080 0.000 1.202 76 D HN 0.011 nan 8.370 nan 0.000 0.426 77 E N 1.097 121.275 120.200 -0.037 0.000 2.107 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 77 E C 0.153 176.724 176.600 -0.049 0.000 0.982 77 E CA 0.815 57.196 56.400 -0.031 0.000 0.809 77 E CB 0.171 29.859 29.700 -0.020 0.000 0.756 77 E HN 0.317 nan 8.360 nan 0.000 0.459 78 E N 0.953 121.114 120.200 -0.064 0.000 1.996 78 E HA 0.168 4.518 4.350 -0.000 0.000 0.280 78 E C -0.816 175.698 176.600 -0.144 0.000 1.092 78 E CA -0.247 56.101 56.400 -0.087 0.000 0.862 78 E CB 0.016 29.670 29.700 -0.077 0.000 1.066 78 E HN 0.254 nan 8.360 nan 0.000 0.396 79 R N 2.017 122.422 120.500 -0.158 0.000 2.716 79 R HA 0.402 4.741 4.340 -0.000 0.000 0.271 79 R C -0.919 175.274 176.300 -0.178 0.000 1.028 79 R CA -0.959 54.993 56.100 -0.246 0.000 0.883 79 R CB 0.571 30.757 30.300 -0.189 0.000 1.250 79 R HN 0.385 nan 8.270 nan 0.000 0.465 80 H N -0.041 118.952 119.070 -0.128 0.000 2.707 80 H HA 0.079 4.635 4.556 -0.000 0.000 0.359 80 H C 1.119 176.343 175.328 -0.174 0.000 1.113 80 H CA -0.519 55.451 56.048 -0.131 0.000 1.422 80 H CB 1.618 31.367 29.762 -0.021 0.000 1.443 80 H HN 0.285 nan 8.280 nan 0.000 0.591 81 V N 2.811 122.613 119.914 -0.187 0.000 2.392 81 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 81 V C 2.269 178.340 176.094 -0.040 0.000 1.059 81 V CA 2.367 64.510 62.300 -0.262 0.000 1.051 81 V CB -0.652 30.782 31.823 -0.647 0.000 0.658 81 V HN 1.076 nan 8.190 nan 0.000 0.455 82 G N -0.763 108.060 108.800 0.039 0.000 2.848 82 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.208 82 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.208 82 G C 0.146 175.109 174.900 0.105 0.000 1.152 82 G CA -0.098 45.078 45.100 0.126 0.000 0.789 82 G HN 0.448 nan 8.290 nan 0.000 0.531 83 D N 0.775 121.235 120.400 0.101 0.000 2.374 83 D HA 0.199 4.839 4.640 -0.000 0.000 0.240 83 D C 1.153 177.538 176.300 0.142 0.000 1.229 83 D CA -0.022 54.059 54.000 0.135 0.000 0.895 83 D CB 1.294 42.073 40.800 -0.036 0.000 1.046 83 D HN 0.115 nan 8.370 nan 0.000 0.498 84 L N 1.385 122.731 121.223 0.205 0.000 2.667 84 L HA 0.235 4.575 4.340 -0.000 0.000 0.232 84 L C 1.550 178.556 176.870 0.227 0.000 1.138 84 L CA -0.148 54.818 54.840 0.210 0.000 0.921 84 L CB -0.221 41.994 42.059 0.261 0.000 1.180 84 L HN 0.564 nan 8.230 nan 0.000 0.487 85 G N 0.820 109.756 108.800 0.225 0.000 2.520 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 85 G C -0.292 174.710 174.900 0.170 0.000 1.161 85 G CA -0.441 44.768 45.100 0.181 0.000 0.946 85 G HN 0.250 nan 8.290 nan 0.000 0.565 86 N N 0.022 118.791 118.700 0.115 0.000 2.362 86 N HA 0.648 5.388 4.740 -0.000 0.000 0.299 86 N C -0.078 175.427 175.510 -0.008 0.000 1.170 86 N CA 0.283 53.379 53.050 0.076 0.000 0.825 86 N CB 2.261 40.778 38.487 0.050 0.000 1.299 86 N HN 1.299 nan 8.380 nan 0.000 0.502 87 V N -1.715 118.159 119.914 -0.068 0.000 2.815 87 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 87 V C -0.008 176.064 176.094 -0.037 0.000 1.064 87 V CA -0.470 61.723 62.300 -0.177 0.000 0.952 87 V CB 1.644 33.184 31.823 -0.472 0.000 1.020 87 V HN 0.528 nan 8.190 nan 0.000 0.439 88 T N 3.274 117.805 114.554 -0.039 0.000 2.779 88 T HA 0.765 5.115 4.350 -0.000 0.000 0.280 88 T C 0.080 174.795 174.700 0.025 0.000 0.987 88 T CA 0.119 62.230 62.100 0.019 0.000 0.966 88 T CB 1.289 70.156 68.868 -0.002 0.000 0.933 88 T HN 1.337 nan 8.240 nan 0.000 0.442 89 A N 3.359 126.231 122.820 0.087 0.000 2.310 89 A HA 0.631 4.951 4.320 -0.000 0.000 0.299 89 A C 0.339 177.944 177.584 0.034 0.000 1.147 89 A CA -0.852 51.211 52.037 0.045 0.000 0.818 89 A CB 0.299 19.335 19.000 0.060 0.000 1.096 89 A HN 0.872 nan 8.150 nan 0.000 0.495 90 D N 0.958 121.364 120.400 0.011 0.000 2.447 90 D HA 0.100 4.740 4.640 -0.000 0.000 0.265 90 D C 1.050 177.358 176.300 0.013 0.000 1.250 90 D CA -0.176 53.830 54.000 0.009 0.000 1.046 90 D CB 0.399 41.199 40.800 0.000 0.000 1.095 90 D HN 0.538 nan 8.370 nan 0.000 0.555 91 K N -0.974 119.432 120.400 0.010 0.000 2.362 91 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 91 K C 0.132 176.737 176.600 0.008 0.000 1.046 91 K CA 0.848 57.141 56.287 0.011 0.000 0.952 91 K CB -0.132 32.373 32.500 0.008 0.000 0.753 91 K HN 0.208 nan 8.250 nan 0.000 0.466 92 D N 0.858 121.260 120.400 0.003 0.000 2.349 92 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 92 D C 0.977 177.275 176.300 -0.004 0.000 1.029 92 D CA 1.052 55.052 54.000 -0.000 0.000 0.879 92 D CB 0.603 41.401 40.800 -0.004 0.000 0.906 92 D HN 0.558 nan 8.370 nan 0.000 0.528 93 G N 0.313 109.112 108.800 -0.002 0.000 2.141 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G C 0.226 175.107 174.900 -0.031 0.000 0.982 93 G CA 0.075 45.168 45.100 -0.012 0.000 0.662 93 G HN 0.268 nan 8.290 nan 0.000 0.527 94 V N 0.977 120.876 119.914 -0.024 0.000 2.370 94 V HA 0.745 4.864 4.120 -0.000 0.000 0.279 94 V C 0.646 176.717 176.094 -0.039 0.000 1.029 94 V CA -0.116 62.163 62.300 -0.034 0.000 0.870 94 V CB 1.567 33.376 31.823 -0.024 0.000 0.984 94 V HN 1.102 nan 8.190 nan 0.000 0.451 95 A N 3.786 126.569 122.820 -0.062 0.000 2.280 95 A HA 0.480 4.799 4.320 -0.000 0.000 0.320 95 A C -0.142 177.395 177.584 -0.079 0.000 1.366 95 A CA -0.575 51.416 52.037 -0.078 0.000 0.938 95 A CB -0.024 18.902 19.000 -0.123 0.000 1.157 95 A HN 0.771 nan 8.150 nan 0.000 0.536 96 D N 3.097 123.465 120.400 -0.054 0.000 2.453 96 D HA 0.212 4.852 4.640 -0.000 0.000 0.223 96 D C 0.074 176.346 176.300 -0.047 0.000 1.183 96 D CA 0.302 54.282 54.000 -0.034 0.000 0.933 96 D CB 1.072 41.866 40.800 -0.010 0.000 1.038 96 D HN 0.219 nan 8.370 nan 0.000 0.513 97 V N 1.690 121.558 119.914 -0.078 0.000 2.637 97 V HA 0.184 4.304 4.120 -0.000 0.000 0.296 97 V C 0.772 176.864 176.094 -0.004 0.000 1.046 97 V CA 0.199 62.425 62.300 -0.125 0.000 1.066 97 V CB 1.408 33.079 31.823 -0.254 0.000 0.968 97 V HN 0.431 nan 8.190 nan 0.000 0.483 98 S N 5.708 121.402 115.700 -0.009 0.000 2.511 98 S HA 0.629 5.099 4.470 -0.000 0.000 0.233 98 S C -1.045 173.580 174.600 0.041 0.000 1.104 98 S CA -0.458 57.773 58.200 0.053 0.000 1.129 98 S CB 0.107 63.323 63.200 0.028 0.000 1.159 98 S HN 0.542 nan 8.310 nan 0.000 0.451 99 I N 2.841 123.460 120.570 0.081 0.000 2.689 99 I HA 0.539 4.709 4.170 -0.000 0.000 0.299 99 I C -0.375 175.810 176.117 0.113 0.000 1.059 99 I CA -0.655 60.700 61.300 0.090 0.000 1.055 99 I CB 2.330 40.405 38.000 0.124 0.000 1.243 99 I HN 0.527 nan 8.210 nan 0.000 0.425 100 E N 3.785 124.043 120.200 0.097 0.000 2.224 100 E HA 0.435 4.785 4.350 -0.000 0.000 0.265 100 E C -1.892 174.771 176.600 0.106 0.000 0.878 100 E CA -0.545 55.917 56.400 0.102 0.000 0.759 100 E CB 2.111 31.852 29.700 0.068 0.000 1.164 100 E HN 0.572 nan 8.360 nan 0.000 0.414 101 D N 1.685 122.161 120.400 0.127 0.000 2.879 101 D HA 0.281 4.921 4.640 -0.000 0.000 0.236 101 D C -0.670 175.700 176.300 0.116 0.000 1.171 101 D CA -0.426 53.646 54.000 0.120 0.000 0.868 101 D CB 1.977 42.864 40.800 0.145 0.000 1.598 101 D HN 0.213 nan 8.370 nan 0.000 0.497 102 S N 1.488 117.245 115.700 0.096 0.000 2.572 102 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 102 S C 1.084 175.751 174.600 0.112 0.000 0.963 102 S CA -0.227 58.030 58.200 0.094 0.000 0.939 102 S CB 0.489 63.730 63.200 0.069 0.000 0.804 102 S HN 0.411 nan 8.310 nan 0.000 0.480 103 V N 1.615 121.602 119.914 0.121 0.000 2.788 103 V HA 0.261 4.381 4.120 -0.000 0.000 0.241 103 V C 0.966 177.173 176.094 0.189 0.000 1.083 103 V CA 0.209 62.599 62.300 0.150 0.000 1.103 103 V CB -0.228 31.637 31.823 0.069 0.000 0.800 103 V HN 0.542 nan 8.190 nan 0.000 0.476 104 I N -0.853 119.806 120.570 0.148 0.000 2.938 104 I HA 0.461 4.631 4.170 -0.000 0.000 0.285 104 I C 0.146 176.372 176.117 0.181 0.000 1.182 104 I CA 0.626 62.029 61.300 0.171 0.000 1.388 104 I CB 0.703 38.801 38.000 0.163 0.000 1.390 104 I HN 0.128 nan 8.210 nan 0.000 0.600 105 S N 2.924 118.726 115.700 0.170 0.000 2.607 105 S HA 0.554 5.024 4.470 -0.000 0.000 0.273 105 S C -0.034 174.601 174.600 0.059 0.000 1.148 105 S CA -0.911 57.364 58.200 0.124 0.000 0.833 105 S CB 1.648 64.929 63.200 0.135 0.000 1.130 105 S HN 0.703 nan 8.310 nan 0.000 0.470 106 L N 2.236 123.482 121.223 0.039 0.000 2.667 106 L HA 0.344 4.684 4.340 -0.000 0.000 0.232 106 L C 0.152 177.023 176.870 0.002 0.000 1.138 106 L CA -0.066 54.769 54.840 -0.008 0.000 0.921 106 L CB -0.084 41.975 42.059 -0.000 0.000 1.180 106 L HN 0.629 nan 8.230 nan 0.000 0.487 107 S N -1.638 114.078 115.700 0.026 0.000 2.607 107 S HA 0.860 5.330 4.470 -0.000 0.000 0.273 107 S C -0.037 174.585 174.600 0.037 0.000 1.148 107 S CA -0.252 57.961 58.200 0.022 0.000 0.833 107 S CB 2.390 65.601 63.200 0.018 0.000 1.130 107 S HN 0.290 nan 8.310 nan 0.000 0.470 108 G N 1.201 110.020 108.800 0.031 0.000 2.681 108 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 108 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 108 G C -0.280 174.666 174.900 0.077 0.000 1.353 108 G CA 0.337 45.456 45.100 0.032 0.000 0.872 108 G HN 0.721 nan 8.290 nan 0.000 0.557 109 D N -0.277 120.167 120.400 0.074 0.000 2.264 109 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 109 D C 1.699 178.233 176.300 0.390 0.000 0.966 109 D CA 1.346 55.450 54.000 0.174 0.000 0.864 109 D CB -0.186 40.688 40.800 0.124 0.000 0.933 109 D HN 0.621 nan 8.370 nan 0.000 0.499 110 H N -1.038 118.112 119.070 0.132 0.000 2.517 110 H HA 0.182 4.738 4.556 -0.000 0.000 0.282 110 H C 0.288 175.770 175.328 0.257 0.000 1.023 110 H CA -0.792 55.379 56.048 0.205 0.000 1.169 110 H CB 0.305 30.130 29.762 0.105 0.000 1.454 110 H HN 0.035 nan 8.280 nan 0.000 0.556 111 C N 2.235 121.695 119.300 0.266 0.000 2.634 111 C HA 0.018 4.478 4.460 -0.000 0.000 0.418 111 C C 2.020 176.963 174.990 -0.078 0.000 1.373 111 C CA -0.142 58.924 59.018 0.079 0.000 1.756 111 C CB -1.214 26.538 27.740 0.019 0.000 2.589 111 C HN 0.667 nan 8.230 nan 0.000 0.602 112 I N 4.075 124.553 120.570 -0.154 0.000 4.018 112 I HA 0.370 4.540 4.170 -0.000 0.000 0.337 112 I C 0.494 176.412 176.117 -0.331 0.000 1.327 112 I CA -0.117 60.993 61.300 -0.317 0.000 1.100 112 I CB -0.315 37.531 38.000 -0.257 0.000 1.025 112 I HN 0.448 nan 8.210 nan 0.000 0.396 113 I N 3.373 123.792 120.570 -0.253 0.000 2.648 113 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 113 I C 1.510 177.516 176.117 -0.185 0.000 1.153 113 I CA 1.359 62.531 61.300 -0.214 0.000 1.426 113 I CB 0.683 38.593 38.000 -0.149 0.000 1.381 113 I HN 0.543 nan 8.210 nan 0.000 0.571 114 G N 4.974 113.680 108.800 -0.155 0.000 2.176 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 114 G C 0.400 175.223 174.900 -0.128 0.000 0.979 114 G CA -0.179 44.852 45.100 -0.117 0.000 0.641 114 G HN 0.608 nan 8.290 nan 0.000 0.530 115 R N -0.643 119.741 120.500 -0.193 0.000 2.981 115 R HA 0.734 5.073 4.340 -0.000 0.000 0.228 115 R C -0.621 175.604 176.300 -0.125 0.000 1.421 115 R CA -0.377 55.608 56.100 -0.191 0.000 1.073 115 R CB 0.688 30.768 30.300 -0.367 0.000 1.568 115 R HN 0.103 nan 8.270 nan 0.000 0.514 116 T N 1.543 116.050 114.554 -0.078 0.000 2.807 116 T HA 0.305 4.655 4.350 -0.000 0.000 0.279 116 T C -0.981 173.700 174.700 -0.033 0.000 0.993 116 T CA -0.610 61.462 62.100 -0.046 0.000 0.970 116 T CB 1.206 70.058 68.868 -0.026 0.000 0.950 116 T HN 0.146 nan 8.240 nan 0.000 0.441 117 L N 5.118 126.309 121.223 -0.053 0.000 2.305 117 L HA 0.651 4.991 4.340 -0.000 0.000 0.281 117 L C -0.882 175.917 176.870 -0.120 0.000 1.085 117 L CA -0.054 54.731 54.840 -0.090 0.000 0.813 117 L CB 0.735 42.757 42.059 -0.061 0.000 1.157 117 L HN 0.426 nan 8.230 nan 0.000 0.436 118 V N 5.681 125.512 119.914 -0.139 0.000 2.656 118 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 118 V C -0.596 175.433 176.094 -0.109 0.000 1.051 118 V CA -0.780 61.408 62.300 -0.188 0.000 0.893 118 V CB 1.958 33.553 31.823 -0.379 0.000 0.999 118 V HN 0.565 nan 8.190 nan 0.000 0.426 119 V N 4.611 124.483 119.914 -0.070 0.000 2.513 119 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 119 V C -0.517 175.547 176.094 -0.050 0.000 1.035 119 V CA -0.201 62.155 62.300 0.093 0.000 0.889 119 V CB 1.578 33.506 31.823 0.175 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.440 120 H N 3.290 122.452 119.070 0.154 0.000 2.615 120 H HA 0.339 4.895 4.556 -0.000 0.000 0.346 120 H C 0.562 176.040 175.328 0.249 0.000 1.200 120 H CA -0.105 56.049 56.048 0.177 0.000 1.264 120 H CB 2.117 32.003 29.762 0.206 0.000 1.699 120 H HN 0.835 nan 8.280 nan 0.000 0.567 121 E N 1.060 121.463 120.200 0.338 0.000 2.077 121 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 121 E C -0.386 176.358 176.600 0.240 0.000 0.989 121 E CA 1.192 57.755 56.400 0.271 0.000 0.800 121 E CB 0.374 30.183 29.700 0.182 0.000 0.746 121 E HN 0.422 nan 8.360 nan 0.000 0.452 122 K N -0.590 119.915 120.400 0.174 0.000 2.352 122 K HA 0.561 4.881 4.320 -0.000 0.000 0.240 122 K C -0.814 175.785 176.600 -0.000 0.000 1.017 122 K CA -0.606 55.701 56.287 0.032 0.000 0.851 122 K CB 1.646 34.170 32.500 0.040 0.000 1.261 122 K HN 0.037 nan 8.250 nan 0.000 0.451 123 A N 1.160 123.942 122.820 -0.062 0.000 2.498 123 A HA -0.003 4.317 4.320 -0.000 0.000 0.239 123 A C -0.274 177.332 177.584 0.036 0.000 1.068 123 A CA 0.128 52.148 52.037 -0.028 0.000 0.766 123 A CB -0.030 18.948 19.000 -0.037 0.000 1.003 123 A HN 0.682 nan 8.150 nan 0.000 0.497 124 D N 1.155 121.605 120.400 0.084 0.000 2.312 124 D HA 0.153 4.793 4.640 -0.000 0.000 0.252 124 D C 0.218 176.592 176.300 0.123 0.000 1.150 124 D CA -0.208 53.881 54.000 0.148 0.000 0.870 124 D CB 1.015 41.986 40.800 0.284 0.000 1.153 124 D HN 0.524 nan 8.370 nan 0.000 0.457 125 D N 3.825 124.288 120.400 0.106 0.000 2.328 125 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 125 D C 1.134 177.493 176.300 0.098 0.000 1.066 125 D CA -0.167 53.880 54.000 0.078 0.000 0.861 125 D CB -0.561 40.267 40.800 0.047 0.000 0.912 125 D HN 0.553 nan 8.370 nan 0.000 0.521 126 L N -1.122 120.201 121.223 0.167 0.000 4.040 126 L HA -0.232 4.108 4.340 -0.000 0.000 0.410 126 L C 1.300 178.203 176.870 0.055 0.000 1.187 126 L CA 0.227 55.126 54.840 0.099 0.000 0.956 126 L CB -2.141 39.944 42.059 0.042 0.000 2.022 126 L HN 0.440 nan 8.230 nan 0.000 0.897 127 G N -0.448 108.448 108.800 0.159 0.000 2.159 127 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.256 127 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.256 127 G C 0.545 175.467 174.900 0.036 0.000 0.977 127 G CA 0.610 45.768 45.100 0.097 0.000 0.652 127 G HN 0.516 nan 8.290 nan 0.000 0.531 128 K N 0.124 120.545 120.400 0.035 0.000 2.440 128 K HA 0.378 4.698 4.320 -0.000 0.000 0.206 128 K C 2.047 178.656 176.600 0.014 0.000 1.025 128 K CA 0.325 56.622 56.287 0.016 0.000 1.135 128 K CB 0.653 33.160 32.500 0.012 0.000 0.856 128 K HN 0.255 nan 8.250 nan 0.000 0.502 129 G N 0.294 109.104 108.800 0.018 0.000 2.712 129 G HA2 0.050 4.010 3.960 -0.000 0.000 0.212 129 G HA3 0.050 4.010 3.960 -0.000 0.000 0.212 129 G C 1.074 175.976 174.900 0.005 0.000 1.142 129 G CA 0.405 45.512 45.100 0.011 0.000 0.789 129 G HN 0.383 nan 8.290 nan 0.000 0.535 130 G N 0.198 109.000 108.800 0.003 0.000 2.189 130 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 130 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 130 G C 0.367 175.266 174.900 -0.002 0.000 0.975 130 G CA 0.664 45.764 45.100 -0.000 0.000 0.644 130 G HN 0.997 nan 8.290 nan 0.000 0.537 131 N N -0.372 118.325 118.700 -0.004 0.000 2.525 131 N HA 0.462 5.202 4.740 -0.000 0.000 0.288 131 N C 0.873 176.377 175.510 -0.011 0.000 1.242 131 N CA -0.301 52.745 53.050 -0.006 0.000 0.905 131 N CB 0.620 39.103 38.487 -0.006 0.000 1.258 131 N HN 0.188 nan 8.380 nan 0.000 0.551 132 E N -0.422 119.771 120.200 -0.012 0.000 2.085 132 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 132 E C 0.693 177.276 176.600 -0.027 0.000 0.994 132 E CA 1.426 57.816 56.400 -0.016 0.000 0.801 132 E CB 0.017 29.708 29.700 -0.015 0.000 0.743 132 E HN 0.661 nan 8.360 nan 0.000 0.453 133 E N 0.656 120.837 120.200 -0.031 0.000 2.153 133 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 133 E C 1.983 178.539 176.600 -0.073 0.000 0.988 133 E CA 0.893 57.261 56.400 -0.053 0.000 0.811 133 E CB -0.227 29.448 29.700 -0.042 0.000 0.746 133 E HN 0.059 nan 8.360 nan 0.000 0.466 134 S N -0.964 114.711 115.700 -0.041 0.000 2.399 134 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 134 S C 1.908 176.505 174.600 -0.004 0.000 1.022 134 S CA 1.944 60.129 58.200 -0.025 0.000 0.983 134 S CB -0.565 62.639 63.200 0.007 0.000 0.803 134 S HN 0.570 nan 8.310 nan 0.000 0.480 135 T N -1.787 112.762 114.554 -0.008 0.000 3.148 135 T HA 0.231 4.581 4.350 -0.000 0.000 0.253 135 T C 1.368 176.076 174.700 0.015 0.000 1.134 135 T CA 0.343 62.449 62.100 0.010 0.000 1.051 135 T CB -0.029 68.836 68.868 -0.004 0.000 0.959 135 T HN 0.415 nan 8.240 nan 0.000 0.525 136 K N 0.839 121.204 120.400 -0.059 0.000 2.312 136 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 136 K C 2.089 178.459 176.600 -0.383 0.000 1.121 136 K CA 1.103 57.325 56.287 -0.109 0.000 0.923 136 K CB 0.411 32.830 32.500 -0.136 0.000 1.162 136 K HN 0.433 nan 8.250 nan 0.000 0.478 137 T N -3.307 110.947 114.554 -0.500 0.000 3.058 137 T HA 0.242 4.591 4.350 -0.000 0.000 0.278 137 T C 1.178 175.468 174.700 -0.684 0.000 0.974 137 T CA 0.396 62.096 62.100 -0.666 0.000 0.893 137 T CB 1.061 69.734 68.868 -0.325 0.000 1.138 137 T HN 0.331 nan 8.240 nan 0.000 0.529 138 G N 2.647 111.087 108.800 -0.601 0.000 2.155 138 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 138 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 138 G C 0.416 175.266 174.900 -0.083 0.000 0.983 138 G CA 0.107 45.080 45.100 -0.212 0.000 0.676 138 G HN 0.655 nan 8.290 nan 0.000 0.528 139 N N -2.146 116.490 118.700 -0.107 0.000 2.725 139 N HA -0.271 4.468 4.740 -0.000 0.000 0.249 139 N C 1.436 176.933 175.510 -0.022 0.000 1.103 139 N CA 1.458 54.481 53.050 -0.045 0.000 0.707 139 N CB -1.340 37.137 38.487 -0.017 0.000 1.043 139 N HN 1.555 nan 8.380 nan 0.000 0.553 140 A N -0.044 122.743 122.820 -0.054 0.000 2.209 140 A HA 0.399 4.719 4.320 -0.000 0.000 0.212 140 A C 1.585 179.218 177.584 0.081 0.000 1.158 140 A CA 1.767 53.786 52.037 -0.030 0.000 0.742 140 A CB -0.225 18.647 19.000 -0.213 0.000 0.790 140 A HN 1.187 nan 8.150 nan 0.000 0.472 141 G N -0.501 108.356 108.800 0.094 0.000 2.598 141 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.244 141 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.244 141 G C 0.375 175.450 174.900 0.291 0.000 1.302 141 G CA 0.350 45.545 45.100 0.158 0.000 0.903 141 G HN 1.734 nan 8.290 nan 0.000 0.575 142 S N -0.375 115.458 115.700 0.222 0.000 2.624 142 S HA 0.634 5.104 4.470 -0.000 0.000 0.263 142 S C 0.422 175.114 174.600 0.153 0.000 1.287 142 S CA 0.090 58.401 58.200 0.185 0.000 0.990 142 S CB 1.089 64.348 63.200 0.098 0.000 0.950 142 S HN 0.849 nan 8.310 nan 0.000 0.561 143 R N 1.178 121.677 120.500 -0.002 0.000 2.205 143 R HA 0.356 4.696 4.340 -0.000 0.000 0.342 143 R C 0.333 176.565 176.300 -0.113 0.000 1.058 143 R CA -0.296 55.681 56.100 -0.206 0.000 0.904 143 R CB 0.280 30.441 30.300 -0.232 0.000 1.089 143 R HN 0.617 nan 8.270 nan 0.000 0.471 144 L N 1.305 122.466 121.223 -0.104 0.000 2.307 144 L HA 0.242 4.582 4.340 -0.000 0.000 0.211 144 L C 0.773 177.603 176.870 -0.068 0.000 1.099 144 L CA 0.427 55.234 54.840 -0.054 0.000 0.816 144 L CB 0.133 42.173 42.059 -0.032 0.000 0.952 144 L HN 0.642 nan 8.230 nan 0.000 0.455 145 A N -0.831 121.934 122.820 -0.092 0.000 2.604 145 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 145 A C -1.158 176.372 177.584 -0.090 0.000 1.067 145 A CA -0.566 51.427 52.037 -0.073 0.000 0.683 145 A CB 1.286 20.256 19.000 -0.051 0.000 1.281 145 A HN 0.217 nan 8.150 nan 0.000 0.407 146 C N -0.662 118.593 119.300 -0.075 0.000 3.321 146 C HA 1.051 5.511 4.460 -0.000 0.000 0.329 146 C C 0.016 174.975 174.990 -0.053 0.000 1.394 146 C CA 0.049 59.017 59.018 -0.085 0.000 1.291 146 C CB 1.218 28.882 27.740 -0.128 0.000 1.606 146 C HN 2.535 nan 8.230 nan 0.000 0.463 147 G N 0.207 108.979 108.800 -0.047 0.000 2.703 147 G HA2 0.609 4.569 3.960 -0.000 0.000 0.294 147 G HA3 0.609 4.569 3.960 -0.000 0.000 0.294 147 G C -1.579 173.303 174.900 -0.031 0.000 1.451 147 G CA -0.437 44.646 45.100 -0.029 0.000 0.869 147 G HN 1.333 nan 8.290 nan 0.000 0.516 148 V N 1.668 121.564 119.914 -0.030 0.000 2.583 148 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 148 V C 0.633 176.699 176.094 -0.047 0.000 1.051 148 V CA -0.282 61.994 62.300 -0.041 0.000 1.010 148 V CB 1.234 33.035 31.823 -0.035 0.000 0.988 148 V HN 0.547 nan 8.190 nan 0.000 0.478 149 I N 4.198 124.717 120.570 -0.086 0.000 2.396 149 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 149 I C 0.940 176.986 176.117 -0.119 0.000 1.056 149 I CA 0.546 61.772 61.300 -0.123 0.000 1.365 149 I CB 0.716 38.549 38.000 -0.279 0.000 1.407 149 I HN 0.751 nan 8.210 nan 0.000 0.509 150 G N 6.236 114.990 108.800 -0.076 0.000 2.511 150 G HA2 0.689 4.649 3.960 -0.000 0.000 0.318 150 G HA3 0.689 4.649 3.960 -0.000 0.000 0.318 150 G C -0.522 174.346 174.900 -0.053 0.000 1.210 150 G CA -0.869 44.194 45.100 -0.061 0.000 0.969 150 G HN 0.467 nan 8.290 nan 0.000 0.484 151 I N 1.061 121.605 120.570 -0.042 0.000 2.618 151 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 151 I C 0.942 177.057 176.117 -0.004 0.000 1.146 151 I CA 0.222 61.507 61.300 -0.024 0.000 1.425 151 I CB 1.027 39.016 38.000 -0.019 0.000 1.383 151 I HN 0.491 nan 8.210 nan 0.000 0.562 152 A N 5.926 128.754 122.820 0.013 0.000 2.330 152 A HA 0.505 4.825 4.320 -0.000 0.000 0.329 152 A C -0.281 177.321 177.584 0.031 0.000 1.135 152 A CA -0.604 51.447 52.037 0.024 0.000 0.817 152 A CB 1.259 20.280 19.000 0.035 0.000 1.269 152 A HN 0.735 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 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 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481