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 3gzo_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 T N -1.486 113.098 114.554 0.049 0.000 3.001 2 T HA 0.392 4.742 4.350 -0.000 0.000 0.251 2 T C 0.462 175.223 174.700 0.102 0.000 1.040 2 T CA 0.497 62.640 62.100 0.071 0.000 0.985 2 T CB -0.075 68.831 68.868 0.065 0.000 1.011 2 T HN 0.551 nan 8.240 nan 0.000 0.509 3 K N 0.589 121.045 120.400 0.092 0.000 2.464 3 K HA 0.796 5.116 4.320 -0.000 0.000 0.253 3 K C -1.418 175.237 176.600 0.092 0.000 0.933 3 K CA -0.818 55.542 56.287 0.121 0.000 0.801 3 K CB 2.563 35.133 32.500 0.116 0.000 1.271 3 K HN 0.250 nan 8.250 nan 0.000 0.430 4 A N 1.422 124.323 122.820 0.134 0.000 2.566 4 A HA 0.843 5.163 4.320 -0.000 0.000 0.292 4 A C -1.696 176.007 177.584 0.198 0.000 1.112 4 A CA -0.711 51.386 52.037 0.100 0.000 0.707 4 A CB 2.010 20.985 19.000 -0.043 0.000 1.302 4 A HN 0.402 nan 8.150 nan 0.000 0.409 5 V N -0.791 119.205 119.914 0.137 0.000 3.114 5 V HA 0.734 4.854 4.120 -0.000 0.000 0.308 5 V C -1.433 174.737 176.094 0.128 0.000 1.168 5 V CA -0.265 62.108 62.300 0.122 0.000 1.015 5 V CB 1.976 33.805 31.823 0.009 0.000 1.050 5 V HN 1.717 nan 8.190 nan 0.000 0.433 6 C N 4.498 123.867 119.300 0.115 0.000 2.642 6 C HA 0.731 5.191 4.460 -0.000 0.000 0.344 6 C C -0.959 174.049 174.990 0.030 0.000 1.110 6 C CA -0.374 58.699 59.018 0.093 0.000 1.298 6 C CB 0.782 28.637 27.740 0.193 0.000 1.827 6 C HN 0.787 nan 8.230 nan 0.000 0.467 7 V N 7.178 127.098 119.914 0.010 0.000 2.364 7 V HA 0.387 4.507 4.120 -0.000 0.000 0.272 7 V C -0.177 175.915 176.094 -0.003 0.000 1.036 7 V CA -0.259 62.038 62.300 -0.005 0.000 0.880 7 V CB 0.994 32.810 31.823 -0.011 0.000 0.991 7 V HN 0.684 nan 8.190 nan 0.000 0.460 8 L N 7.047 128.269 121.223 -0.003 0.000 2.276 8 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 8 L C 0.345 177.205 176.870 -0.018 0.000 1.061 8 L CA 0.488 55.325 54.840 -0.006 0.000 0.807 8 L CB 0.640 42.706 42.059 0.010 0.000 1.177 8 L HN 0.508 nan 8.230 nan 0.000 0.429 9 K N 1.738 122.124 120.400 -0.024 0.000 2.512 9 K HA 0.878 5.198 4.320 -0.000 0.000 0.263 9 K C -0.348 176.233 176.600 -0.032 0.000 0.966 9 K CA -0.772 55.500 56.287 -0.026 0.000 0.851 9 K CB 2.693 35.180 32.500 -0.022 0.000 1.395 9 K HN 0.691 nan 8.250 nan 0.000 0.440 10 G N -0.147 108.636 108.800 -0.030 0.000 2.782 10 G HA2 0.203 4.163 3.960 -0.000 0.000 0.304 10 G HA3 0.203 4.163 3.960 -0.000 0.000 0.304 10 G C -0.557 174.329 174.900 -0.023 0.000 1.315 10 G CA -0.376 44.705 45.100 -0.031 0.000 0.791 10 G HN 0.408 nan 8.290 nan 0.000 0.519 11 D N -0.351 120.036 120.400 -0.020 0.000 2.323 11 D HA 0.132 4.772 4.640 -0.000 0.000 0.209 11 D C 1.525 177.818 176.300 -0.011 0.000 0.973 11 D CA 1.055 55.047 54.000 -0.014 0.000 0.874 11 D CB 0.473 41.267 40.800 -0.010 0.000 0.930 11 D HN 0.417 nan 8.370 nan 0.000 0.521 12 G N 0.843 109.636 108.800 -0.013 0.000 2.782 12 G HA2 0.328 4.288 3.960 -0.000 0.000 0.201 12 G HA3 0.328 4.288 3.960 -0.000 0.000 0.201 12 G C -1.801 173.091 174.900 -0.014 0.000 1.374 12 G CA -0.524 44.570 45.100 -0.010 0.000 1.039 12 G HN -0.082 nan 8.290 nan 0.000 0.576 13 P HA 0.198 nan 4.420 nan 0.000 0.255 13 P C 0.025 177.310 177.300 -0.026 0.000 1.248 13 P CA -0.189 62.900 63.100 -0.018 0.000 0.807 13 P CB 0.299 31.991 31.700 -0.014 0.000 1.150 14 V N 2.679 122.574 119.914 -0.032 0.000 2.479 14 V HA 0.145 4.265 4.120 -0.000 0.000 0.281 14 V C 0.528 176.599 176.094 -0.039 0.000 1.031 14 V CA 0.327 62.600 62.300 -0.046 0.000 1.038 14 V CB -0.110 31.678 31.823 -0.059 0.000 0.981 14 V HN 0.298 nan 8.190 nan 0.000 0.478 15 Q N 4.030 123.806 119.800 -0.039 0.000 2.391 15 Q HA 0.836 5.176 4.340 -0.000 0.000 0.279 15 Q C -0.579 175.401 176.000 -0.033 0.000 1.028 15 Q CA -0.869 54.916 55.803 -0.031 0.000 0.836 15 Q CB 2.764 31.486 28.738 -0.026 0.000 1.414 15 Q HN 0.765 nan 8.270 nan 0.000 0.397 16 G N 0.981 109.764 108.800 -0.027 0.000 2.506 16 G HA2 0.575 4.535 3.960 -0.000 0.000 0.292 16 G HA3 0.575 4.535 3.960 -0.000 0.000 0.292 16 G C -1.787 173.093 174.900 -0.034 0.000 1.425 16 G CA -0.846 44.234 45.100 -0.033 0.000 0.788 16 G HN 0.564 nan 8.290 nan 0.000 0.490 17 I N 0.926 121.463 120.570 -0.056 0.000 2.466 17 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 17 I C -0.840 175.191 176.117 -0.143 0.000 1.026 17 I CA -0.820 60.433 61.300 -0.080 0.000 1.078 17 I CB 1.980 39.929 38.000 -0.085 0.000 1.249 17 I HN 0.146 nan 8.210 nan 0.000 0.429 18 I N 5.821 126.300 120.570 -0.151 0.000 2.406 18 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 18 I C -0.292 175.536 176.117 -0.482 0.000 0.999 18 I CA -0.613 60.504 61.300 -0.305 0.000 1.124 18 I CB 1.544 39.447 38.000 -0.162 0.000 1.289 18 I HN 0.537 nan 8.210 nan 0.000 0.441 19 N N 5.790 123.968 118.700 -0.870 0.000 2.492 19 N HA 0.583 5.323 4.740 -0.000 0.000 0.289 19 N C -1.177 173.720 175.510 -1.022 0.000 1.133 19 N CA -0.225 52.235 53.050 -0.984 0.000 0.961 19 N CB 2.032 39.496 38.487 -1.705 0.000 1.186 19 N HN 0.223 nan 8.380 nan 0.000 0.493 20 F N 0.053 119.825 119.950 -0.296 0.000 2.551 20 F HA 0.370 4.897 4.527 -0.000 0.000 0.316 20 F C 0.353 176.242 175.800 0.147 0.000 1.089 20 F CA -0.768 57.230 58.000 -0.003 0.000 0.915 20 F CB 2.071 41.078 39.000 0.012 0.000 1.186 20 F HN 0.335 nan 8.300 nan 0.000 0.456 21 E N 2.171 122.652 120.200 0.470 0.000 2.278 21 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 21 E C -1.789 174.961 176.600 0.249 0.000 0.890 21 E CA -0.671 55.943 56.400 0.358 0.000 0.770 21 E CB 1.925 31.878 29.700 0.421 0.000 1.212 21 E HN 0.726 nan 8.360 nan 0.000 0.415 22 Q N 4.467 124.372 119.800 0.176 0.000 2.394 22 Q HA 0.264 4.604 4.340 -0.000 0.000 0.261 22 Q C -0.146 175.910 176.000 0.092 0.000 1.023 22 Q CA -0.332 55.547 55.803 0.127 0.000 0.720 22 Q CB 1.090 29.896 28.738 0.113 0.000 1.241 22 Q HN 0.550 nan 8.270 nan 0.000 0.483 23 K N 1.538 121.983 120.400 0.075 0.000 2.057 23 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 23 K C 0.130 176.756 176.600 0.043 0.000 1.050 23 K CA 1.308 57.627 56.287 0.054 0.000 0.935 23 K CB 0.262 32.786 32.500 0.040 0.000 0.715 23 K HN 0.621 nan 8.250 nan 0.000 0.439 24 E N -1.035 119.190 120.200 0.041 0.000 2.312 24 E HA 0.257 4.607 4.350 -0.000 0.000 0.267 24 E C 0.005 176.624 176.600 0.032 0.000 0.894 24 E CA -0.687 55.732 56.400 0.032 0.000 0.773 24 E CB 1.912 31.627 29.700 0.024 0.000 1.241 24 E HN -0.182 nan 8.360 nan 0.000 0.432 25 S N 1.641 117.355 115.700 0.024 0.000 2.370 25 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 25 S C 1.187 175.796 174.600 0.015 0.000 1.033 25 S CA 1.536 59.747 58.200 0.020 0.000 1.011 25 S CB -0.652 62.555 63.200 0.011 0.000 0.852 25 S HN 0.773 nan 8.310 nan 0.000 0.457 26 N N 1.851 120.557 118.700 0.011 0.000 2.327 26 N HA 0.254 4.994 4.740 -0.000 0.000 0.231 26 N C 0.158 175.677 175.510 0.015 0.000 1.130 26 N CA 0.129 53.181 53.050 0.004 0.000 0.845 26 N CB 0.074 38.560 38.487 -0.002 0.000 1.073 26 N HN 0.391 nan 8.380 nan 0.000 0.496 27 G N 0.171 108.988 108.800 0.029 0.000 2.816 27 G HA2 0.602 4.562 3.960 -0.000 0.000 0.288 27 G HA3 0.602 4.562 3.960 -0.000 0.000 0.288 27 G C -3.110 171.824 174.900 0.057 0.000 1.334 27 G CA -1.590 43.533 45.100 0.038 0.000 0.978 27 G HN -0.011 nan 8.290 nan 0.000 0.493 28 P HA 0.280 nan 4.420 nan 0.000 0.269 28 P C -0.426 176.939 177.300 0.108 0.000 1.209 28 P CA -0.320 62.828 63.100 0.081 0.000 0.776 28 P CB 1.130 32.870 31.700 0.067 0.000 0.876 29 V N 3.873 123.872 119.914 0.143 0.000 2.370 29 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 29 V C 0.648 176.872 176.094 0.217 0.000 1.029 29 V CA -0.502 61.917 62.300 0.199 0.000 0.870 29 V CB 0.795 32.766 31.823 0.246 0.000 0.984 29 V HN 0.419 nan 8.190 nan 0.000 0.451 30 K N 3.354 123.896 120.400 0.237 0.000 2.276 30 K HA 0.570 4.890 4.320 -0.000 0.000 0.283 30 K C -0.979 175.852 176.600 0.385 0.000 1.044 30 K CA -0.301 56.142 56.287 0.260 0.000 0.944 30 K CB 1.549 34.157 32.500 0.180 0.000 1.012 30 K HN 0.494 nan 8.250 nan 0.000 0.472 31 V N 4.441 124.531 119.914 0.294 0.000 2.483 31 V HA 0.516 4.636 4.120 -0.000 0.000 0.297 31 V C -0.956 175.256 176.094 0.197 0.000 1.027 31 V CA -0.850 61.491 62.300 0.068 0.000 0.855 31 V CB 0.515 32.348 31.823 0.017 0.000 0.995 31 V HN 0.951 nan 8.190 nan 0.000 0.424 32 W N 3.494 124.669 121.300 -0.209 0.000 3.146 32 W HA 0.921 5.581 4.660 -0.000 0.000 0.319 32 W C -0.195 176.242 176.519 -0.137 0.000 1.258 32 W CA -0.102 57.159 57.345 -0.140 0.000 1.189 32 W CB 1.209 30.616 29.460 -0.089 0.000 1.412 32 W HN 1.062 nan 8.180 nan 0.000 0.567 33 G N 0.772 109.523 108.800 -0.081 0.000 2.352 33 G HA2 0.511 4.471 3.960 -0.000 0.000 0.283 33 G HA3 0.511 4.471 3.960 -0.000 0.000 0.283 33 G C -1.242 173.617 174.900 -0.070 0.000 1.308 33 G CA -0.245 44.757 45.100 -0.163 0.000 0.892 33 G HN 1.777 nan 8.290 nan 0.000 0.504 34 S N -1.107 114.546 115.700 -0.078 0.000 2.541 34 S HA 0.814 5.284 4.470 -0.000 0.000 0.280 34 S C -0.913 173.645 174.600 -0.070 0.000 1.112 34 S CA -0.766 57.395 58.200 -0.065 0.000 0.925 34 S CB 1.754 64.933 63.200 -0.034 0.000 1.067 34 S HN 1.002 nan 8.310 nan 0.000 0.479 35 I N 2.123 122.645 120.570 -0.081 0.000 2.436 35 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 35 I C -0.305 175.767 176.117 -0.074 0.000 1.010 35 I CA -0.745 60.510 61.300 -0.075 0.000 1.098 35 I CB 2.102 40.047 38.000 -0.092 0.000 1.266 35 I HN 0.588 nan 8.210 nan 0.000 0.434 36 K N 2.890 123.254 120.400 -0.060 0.000 2.221 36 K HA 0.725 5.045 4.320 -0.000 0.000 0.243 36 K C 0.615 177.180 176.600 -0.058 0.000 0.968 36 K CA -0.406 55.850 56.287 -0.052 0.000 0.846 36 K CB 1.703 34.181 32.500 -0.036 0.000 1.141 36 K HN 0.856 nan 8.250 nan 0.000 0.434 37 G N 0.691 109.461 108.800 -0.050 0.000 2.141 37 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 37 G C -0.382 174.480 174.900 -0.064 0.000 0.984 37 G CA -0.392 44.681 45.100 -0.045 0.000 0.660 37 G HN 0.342 nan 8.290 nan 0.000 0.525 38 L N 2.066 123.234 121.223 -0.092 0.000 2.295 38 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 38 L C 1.355 178.212 176.870 -0.023 0.000 1.035 38 L CA -0.400 54.345 54.840 -0.158 0.000 0.806 38 L CB 1.593 43.456 42.059 -0.327 0.000 1.214 38 L HN 0.366 nan 8.230 nan 0.000 0.426 39 T N -0.458 114.146 114.554 0.083 0.000 2.928 39 T HA 0.025 4.375 4.350 -0.000 0.000 0.305 39 T C 0.224 175.053 174.700 0.215 0.000 1.035 39 T CA -0.591 61.596 62.100 0.145 0.000 1.145 39 T CB 0.761 69.721 68.868 0.152 0.000 0.963 39 T HN 0.663 nan 8.240 nan 0.000 0.545 40 E N 1.601 121.868 120.200 0.111 0.000 2.568 40 E HA 0.330 4.680 4.350 -0.000 0.000 0.262 40 E C 0.772 177.426 176.600 0.090 0.000 0.961 40 E CA 0.936 57.389 56.400 0.088 0.000 0.945 40 E CB -0.598 29.129 29.700 0.045 0.000 0.924 40 E HN 1.202 nan 8.360 nan 0.000 0.467 41 G N 2.339 111.185 108.800 0.077 0.000 2.373 41 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.634 41 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.634 41 G C -0.912 173.988 174.900 0.001 0.000 1.267 41 G CA -0.577 44.529 45.100 0.010 0.000 1.008 41 G HN 0.564 nan 8.290 nan 0.000 0.497 42 L N 1.240 122.407 121.223 -0.093 0.000 2.397 42 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 42 L C 0.212 176.933 176.870 -0.249 0.000 1.148 42 L CA -0.426 54.371 54.840 -0.072 0.000 0.825 42 L CB 0.756 42.790 42.059 -0.042 0.000 1.117 42 L HN 0.554 nan 8.230 nan 0.000 0.456 43 H N 1.733 120.824 119.070 0.034 0.000 2.782 43 H HA 0.186 4.742 4.556 -0.000 0.000 0.347 43 H C 0.034 175.413 175.328 0.086 0.000 1.038 43 H CA -0.653 55.437 56.048 0.071 0.000 1.255 43 H CB 1.952 31.751 29.762 0.063 0.000 1.623 43 H HN 0.774 nan 8.280 nan 0.000 0.525 44 G N 1.755 110.675 108.800 0.201 0.000 2.391 44 G HA2 0.133 4.093 3.960 -0.000 0.000 0.234 44 G HA3 0.133 4.093 3.960 -0.000 0.000 0.234 44 G C -0.891 174.017 174.900 0.013 0.000 1.284 44 G CA 0.243 45.370 45.100 0.045 0.000 0.873 44 G HN 0.399 nan 8.290 nan 0.000 0.549 45 F N 2.501 122.099 119.950 -0.586 0.000 2.831 45 F HA 0.467 4.994 4.527 -0.000 0.000 0.346 45 F C -0.534 175.047 175.800 -0.365 0.000 1.224 45 F CA -0.949 56.882 58.000 -0.282 0.000 1.048 45 F CB 1.068 40.014 39.000 -0.090 0.000 1.339 45 F HN 0.635 nan 8.300 nan 0.000 0.514 46 H N 2.881 121.907 119.070 -0.074 0.000 2.961 46 H HA 0.651 5.207 4.556 -0.000 0.000 0.371 46 H C -1.243 174.029 175.328 -0.093 0.000 1.190 46 H CA -1.384 54.572 56.048 -0.153 0.000 1.138 46 H CB 2.226 31.764 29.762 -0.372 0.000 1.816 46 H HN 0.211 nan 8.280 nan 0.000 0.551 47 V N 3.113 123.048 119.914 0.036 0.000 2.406 47 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 47 V C 0.262 176.420 176.094 0.108 0.000 1.043 47 V CA -0.347 61.989 62.300 0.060 0.000 0.915 47 V CB 0.145 31.987 31.823 0.030 0.000 0.988 47 V HN 0.730 nan 8.190 nan 0.000 0.466 48 H N 2.642 121.722 119.070 0.017 0.000 2.508 48 H HA 0.237 4.793 4.556 -0.000 0.000 0.344 48 H C 0.874 176.148 175.328 -0.089 0.000 1.192 48 H CA -0.459 55.615 56.048 0.044 0.000 1.290 48 H CB 2.162 31.979 29.762 0.090 0.000 1.571 48 H HN 0.729 nan 8.280 nan 0.000 0.555 49 E N 1.520 121.666 120.200 -0.090 0.000 2.051 49 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 49 E C -0.442 175.826 176.600 -0.553 0.000 0.991 49 E CA 1.078 57.218 56.400 -0.432 0.000 0.799 49 E CB 0.251 29.456 29.700 -0.825 0.000 0.748 49 E HN 0.236 nan 8.360 nan 0.000 0.449 50 F N -0.645 119.314 119.950 0.016 0.000 2.443 50 F HA 0.404 4.931 4.527 -0.000 0.000 0.335 50 F C 0.953 176.729 175.800 -0.040 0.000 1.104 50 F CA -0.770 57.217 58.000 -0.023 0.000 1.013 50 F CB 1.772 40.773 39.000 0.000 0.000 1.136 50 F HN -0.138 nan 8.300 nan 0.000 0.470 51 G N 1.341 110.217 108.800 0.128 0.000 3.581 51 G HA2 0.101 4.061 3.960 -0.000 0.000 0.255 51 G HA3 0.101 4.061 3.960 -0.000 0.000 0.255 51 G C -0.761 174.168 174.900 0.049 0.000 1.121 51 G CA -0.098 45.025 45.100 0.040 0.000 1.739 51 G HN 0.497 nan 8.290 nan 0.000 0.646 52 D N 0.123 120.571 120.400 0.080 0.000 2.453 52 D HA 0.170 4.810 4.640 -0.000 0.000 0.238 52 D C 0.216 176.528 176.300 0.020 0.000 1.088 52 D CA -0.619 53.403 54.000 0.036 0.000 0.854 52 D CB 0.532 41.344 40.800 0.020 0.000 1.076 52 D HN 0.192 nan 8.370 nan 0.000 0.533 53 N N 1.670 120.369 118.700 -0.001 0.000 2.328 53 N HA 0.002 4.742 4.740 -0.000 0.000 0.247 53 N C 1.304 176.805 175.510 -0.014 0.000 1.165 53 N CA -0.006 53.038 53.050 -0.010 0.000 0.873 53 N CB 0.810 39.287 38.487 -0.017 0.000 1.125 53 N HN 0.398 nan 8.380 nan 0.000 0.513 54 T N -2.290 112.254 114.554 -0.016 0.000 2.849 54 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 54 T C 1.228 175.918 174.700 -0.017 0.000 1.066 54 T CA 0.923 63.011 62.100 -0.019 0.000 1.130 54 T CB -0.015 68.838 68.868 -0.026 0.000 0.864 54 T HN 0.137 nan 8.240 nan 0.000 0.481 55 A N 0.526 123.338 122.820 -0.015 0.000 2.956 55 A HA 0.734 5.054 4.320 -0.000 0.000 0.294 55 A C 1.074 178.650 177.584 -0.012 0.000 0.993 55 A CA -0.056 51.974 52.037 -0.012 0.000 1.032 55 A CB -0.598 18.396 19.000 -0.010 0.000 1.129 55 A HN 1.196 nan 8.150 nan 0.000 0.505 56 G N -0.777 108.013 108.800 -0.016 0.000 2.645 56 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 56 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 56 G C 1.008 175.891 174.900 -0.029 0.000 1.322 56 G CA -0.169 44.917 45.100 -0.022 0.000 0.898 56 G HN 0.916 nan 8.290 nan 0.000 0.573 57 C N -0.228 119.044 119.300 -0.047 0.000 2.410 57 C HA -0.011 4.449 4.460 -0.000 0.000 0.281 57 C C 3.169 178.122 174.990 -0.060 0.000 1.318 57 C CA 1.935 60.906 59.018 -0.080 0.000 1.776 57 C CB -1.726 25.942 27.740 -0.120 0.000 1.942 57 C HN 0.878 nan 8.230 nan 0.000 0.508 58 T N 1.594 116.134 114.554 -0.024 0.000 2.759 58 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 58 T C 1.822 176.544 174.700 0.037 0.000 1.042 58 T CA 2.009 64.115 62.100 0.010 0.000 1.140 58 T CB -0.385 68.492 68.868 0.014 0.000 0.864 58 T HN 0.791 nan 8.240 nan 0.000 0.455 59 S N 1.276 116.992 115.700 0.028 0.000 2.607 59 S HA 0.309 4.779 4.470 -0.000 0.000 0.224 59 S C 2.044 176.715 174.600 0.118 0.000 0.969 59 S CA 0.370 58.599 58.200 0.048 0.000 0.927 59 S CB -0.314 62.891 63.200 0.008 0.000 0.772 59 S HN 0.494 nan 8.310 nan 0.000 0.533 60 A N 1.399 124.286 122.820 0.112 0.000 2.168 60 A HA 0.502 4.822 4.320 -0.000 0.000 0.215 60 A C 1.600 179.377 177.584 0.322 0.000 1.152 60 A CA 0.607 52.749 52.037 0.175 0.000 0.716 60 A CB -1.247 17.767 19.000 0.022 0.000 0.794 60 A HN 1.346 nan 8.150 nan 0.000 0.465 61 G N -0.917 108.078 108.800 0.326 0.000 2.645 61 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.239 61 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.239 61 G C -2.658 172.432 174.900 0.316 0.000 1.331 61 G CA -0.221 45.088 45.100 0.348 0.000 0.890 61 G HN 0.443 nan 8.290 nan 0.000 0.572 62 P HA 0.325 nan 4.420 nan 0.000 0.279 62 P C 0.046 177.274 177.300 -0.120 0.000 1.282 62 P CA -0.495 62.596 63.100 -0.015 0.000 0.788 62 P CB 0.134 31.756 31.700 -0.129 0.000 1.139 63 H N -1.143 117.650 119.070 -0.462 0.000 2.897 63 H HA -0.003 4.553 4.556 -0.000 0.000 0.347 63 H C 0.039 175.188 175.328 -0.298 0.000 1.068 63 H CA -0.645 55.107 56.048 -0.493 0.000 1.426 63 H CB -0.077 29.453 29.762 -0.387 0.000 1.410 63 H HN 0.281 nan 8.280 nan 0.000 0.597 64 F N 3.573 123.401 119.950 -0.204 0.000 2.571 64 F HA -0.072 4.455 4.527 -0.000 0.000 0.390 64 F C 0.282 175.960 175.800 -0.205 0.000 1.043 64 F CA -0.242 57.631 58.000 -0.212 0.000 1.164 64 F CB -0.258 38.647 39.000 -0.159 0.000 1.049 64 F HN 0.482 nan 8.300 nan 0.000 0.552 65 N N 7.706 126.136 118.700 -0.451 0.000 2.687 65 N HA 0.334 5.074 4.740 -0.000 0.000 0.275 65 N C -2.196 173.068 175.510 -0.410 0.000 1.789 65 N CA -1.608 51.172 53.050 -0.451 0.000 0.806 65 N CB 0.498 38.712 38.487 -0.455 0.000 1.256 65 N HN 0.170 nan 8.380 nan 0.000 0.500 66 P HA -0.030 nan 4.420 nan 0.000 0.218 66 P C 0.792 177.971 177.300 -0.202 0.000 1.149 66 P CA 1.016 63.898 63.100 -0.363 0.000 0.817 66 P CB 0.368 31.801 31.700 -0.445 0.000 0.785 67 L N -1.794 119.303 121.223 -0.210 0.000 2.628 67 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 67 L C 0.280 177.110 176.870 -0.067 0.000 1.137 67 L CA -0.152 54.626 54.840 -0.104 0.000 0.909 67 L CB -0.721 41.285 42.059 -0.088 0.000 1.137 67 L HN -0.178 nan 8.230 nan 0.000 0.470 68 S N 1.242 116.897 115.700 -0.076 0.000 3.524 68 S HA -0.141 4.329 4.470 -0.000 0.000 0.377 68 S C 0.445 175.051 174.600 0.009 0.000 0.949 68 S CA 0.551 58.731 58.200 -0.034 0.000 1.264 68 S CB -1.082 62.100 63.200 -0.029 0.000 0.918 68 S HN 0.423 nan 8.310 nan 0.000 0.517 69 R N 0.691 121.224 120.500 0.055 0.000 2.700 69 R HA 0.499 4.839 4.340 -0.000 0.000 0.253 69 R C 0.423 176.777 176.300 0.089 0.000 1.091 69 R CA -0.879 55.246 56.100 0.041 0.000 1.104 69 R CB 0.379 30.671 30.300 -0.014 0.000 1.202 69 R HN 0.073 nan 8.270 nan 0.000 0.532 70 K N 1.047 121.428 120.400 -0.032 0.000 2.138 70 K HA 0.099 4.419 4.320 -0.000 0.000 0.251 70 K C 0.148 176.475 176.600 -0.455 0.000 1.015 70 K CA -0.351 55.884 56.287 -0.087 0.000 0.917 70 K CB 0.166 32.627 32.500 -0.064 0.000 1.021 70 K HN 0.523 nan 8.250 nan 0.000 0.485 71 H N -0.763 117.912 119.070 -0.658 0.000 2.897 71 H HA 0.320 4.876 4.556 -0.000 0.000 0.347 71 H C 0.254 175.373 175.328 -0.348 0.000 1.068 71 H CA 1.247 56.844 56.048 -0.752 0.000 1.426 71 H CB 0.429 30.004 29.762 -0.312 0.000 1.410 71 H HN 0.669 nan 8.280 nan 0.000 0.597 72 G N 1.803 110.079 108.800 -0.875 0.000 2.827 72 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 72 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 72 G C -0.422 174.154 174.900 -0.540 0.000 1.362 72 G CA -0.558 44.217 45.100 -0.542 0.000 0.809 72 G HN 0.895 nan 8.290 nan 0.000 0.522 73 G N -0.885 107.770 108.800 -0.242 0.000 2.528 73 G HA2 0.532 4.492 3.960 -0.000 0.000 0.289 73 G HA3 0.532 4.492 3.960 -0.000 0.000 0.289 73 G C -1.124 173.727 174.900 -0.081 0.000 1.192 73 G CA -0.967 44.062 45.100 -0.119 0.000 0.921 73 G HN 0.308 nan 8.290 nan 0.000 0.512 74 P HA -0.101 nan 4.420 nan 0.000 0.217 74 P C 1.329 178.629 177.300 -0.000 0.000 1.148 74 P CA 1.321 64.427 63.100 0.011 0.000 0.828 74 P CB 0.225 31.957 31.700 0.053 0.000 0.783 75 K N -1.064 119.333 120.400 -0.005 0.000 2.432 75 K HA 0.014 4.334 4.320 -0.000 0.000 0.196 75 K C 0.368 176.957 176.600 -0.019 0.000 1.038 75 K CA 0.284 56.569 56.287 -0.005 0.000 0.986 75 K CB -0.192 32.308 32.500 -0.001 0.000 0.782 75 K HN 0.251 nan 8.250 nan 0.000 0.485 76 D N 0.839 121.214 120.400 -0.041 0.000 2.313 76 D HA -0.023 4.616 4.640 -0.000 0.000 0.247 76 D C 0.952 177.223 176.300 -0.048 0.000 1.094 76 D CA 0.093 54.061 54.000 -0.052 0.000 0.925 76 D CB 1.658 42.407 40.800 -0.085 0.000 1.188 76 D HN -0.068 nan 8.370 nan 0.000 0.430 77 E N 0.869 121.045 120.200 -0.040 0.000 2.046 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 77 E C 0.183 176.753 176.600 -0.050 0.000 0.982 77 E CA 0.939 57.319 56.400 -0.033 0.000 0.800 77 E CB 0.066 29.752 29.700 -0.023 0.000 0.756 77 E HN 0.363 nan 8.360 nan 0.000 0.449 78 E N 1.013 121.174 120.200 -0.065 0.000 1.932 78 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 78 E C -0.757 175.755 176.600 -0.146 0.000 1.159 78 E CA -0.172 56.176 56.400 -0.087 0.000 0.905 78 E CB -0.160 29.494 29.700 -0.077 0.000 1.059 78 E HN 0.213 nan 8.360 nan 0.000 0.400 79 R N 2.000 122.405 120.500 -0.158 0.000 2.716 79 R HA 0.433 4.773 4.340 -0.000 0.000 0.271 79 R C -0.851 175.344 176.300 -0.175 0.000 1.028 79 R CA -0.977 54.976 56.100 -0.246 0.000 0.883 79 R CB 0.632 30.819 30.300 -0.189 0.000 1.250 79 R HN 0.360 nan 8.270 nan 0.000 0.465 80 H N -0.192 118.809 119.070 -0.116 0.000 2.629 80 H HA 0.092 4.648 4.556 -0.000 0.000 0.357 80 H C 1.067 176.290 175.328 -0.174 0.000 1.121 80 H CA -0.631 55.337 56.048 -0.132 0.000 1.406 80 H CB 1.633 31.374 29.762 -0.035 0.000 1.456 80 H HN 0.270 nan 8.280 nan 0.000 0.579 81 V N 2.591 122.400 119.914 -0.176 0.000 2.392 81 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 81 V C 2.314 178.393 176.094 -0.026 0.000 1.059 81 V CA 2.308 64.466 62.300 -0.236 0.000 1.051 81 V CB -0.707 30.755 31.823 -0.602 0.000 0.658 81 V HN 1.079 nan 8.190 nan 0.000 0.455 82 G N -0.672 108.150 108.800 0.036 0.000 2.776 82 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.209 82 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.209 82 G C 0.281 175.215 174.900 0.056 0.000 1.145 82 G CA 0.030 45.188 45.100 0.096 0.000 0.791 82 G HN 0.464 nan 8.290 nan 0.000 0.530 83 D N 0.746 121.183 120.400 0.063 0.000 2.416 83 D HA 0.200 4.840 4.640 -0.000 0.000 0.240 83 D C 1.101 177.478 176.300 0.128 0.000 1.250 83 D CA 0.026 54.080 54.000 0.089 0.000 0.967 83 D CB 1.051 41.811 40.800 -0.067 0.000 1.059 83 D HN 0.133 nan 8.370 nan 0.000 0.512 84 L N 1.208 122.554 121.223 0.205 0.000 2.667 84 L HA 0.230 4.570 4.340 -0.000 0.000 0.232 84 L C 1.566 178.579 176.870 0.238 0.000 1.138 84 L CA -0.205 54.762 54.840 0.211 0.000 0.921 84 L CB -0.217 41.990 42.059 0.246 0.000 1.180 84 L HN 0.529 nan 8.230 nan 0.000 0.487 85 G N 0.973 109.914 108.800 0.234 0.000 2.514 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G C -0.187 174.816 174.900 0.171 0.000 1.150 85 G CA -0.389 44.827 45.100 0.193 0.000 0.959 85 G HN 0.280 nan 8.290 nan 0.000 0.556 86 N N 0.216 118.989 118.700 0.123 0.000 2.319 86 N HA 0.635 5.375 4.740 -0.000 0.000 0.305 86 N C 0.132 175.653 175.510 0.018 0.000 1.103 86 N CA 0.298 53.400 53.050 0.087 0.000 0.815 86 N CB 2.087 40.613 38.487 0.066 0.000 1.288 86 N HN 1.264 nan 8.380 nan 0.000 0.493 87 V N -1.362 118.536 119.914 -0.027 0.000 2.881 87 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 87 V C 0.013 176.099 176.094 -0.014 0.000 1.070 87 V CA -0.484 61.736 62.300 -0.133 0.000 0.976 87 V CB 1.682 33.260 31.823 -0.409 0.000 1.038 87 V HN 0.539 nan 8.190 nan 0.000 0.446 88 T N 2.900 117.437 114.554 -0.028 0.000 2.786 88 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 88 T C -0.018 174.694 174.700 0.020 0.000 0.992 88 T CA 0.104 62.216 62.100 0.021 0.000 0.954 88 T CB 1.176 70.045 68.868 0.002 0.000 0.934 88 T HN 1.316 nan 8.240 nan 0.000 0.440 89 A N 3.623 126.491 122.820 0.079 0.000 2.289 89 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 89 A C 0.408 178.014 177.584 0.036 0.000 1.208 89 A CA -0.894 51.169 52.037 0.044 0.000 0.845 89 A CB 0.106 19.147 19.000 0.068 0.000 1.125 89 A HN 0.884 nan 8.150 nan 0.000 0.517 90 D N 1.690 122.097 120.400 0.012 0.000 2.380 90 D HA 0.065 4.705 4.640 -0.000 0.000 0.254 90 D C 1.094 177.402 176.300 0.014 0.000 1.288 90 D CA -0.008 53.998 54.000 0.010 0.000 1.008 90 D CB 0.427 41.228 40.800 0.001 0.000 1.099 90 D HN 0.530 nan 8.370 nan 0.000 0.537 91 K N -1.233 119.173 120.400 0.011 0.000 2.439 91 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 91 K C -0.080 176.525 176.600 0.008 0.000 1.041 91 K CA 0.675 56.969 56.287 0.012 0.000 0.970 91 K CB -0.103 32.402 32.500 0.009 0.000 0.773 91 K HN 0.194 nan 8.250 nan 0.000 0.479 92 D N 1.230 121.632 120.400 0.004 0.000 2.325 92 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 92 D C 0.209 176.507 176.300 -0.003 0.000 1.122 92 D CA 0.680 54.680 54.000 0.000 0.000 0.850 92 D CB 0.667 41.465 40.800 -0.003 0.000 0.921 92 D HN 0.354 nan 8.370 nan 0.000 0.513 93 A N -0.522 122.299 122.820 0.002 0.000 2.925 93 A HA -0.184 4.136 4.320 -0.000 0.000 0.265 93 A C 0.085 177.655 177.584 -0.024 0.000 1.419 93 A CA 0.402 52.437 52.037 -0.004 0.000 0.807 93 A CB -1.989 17.008 19.000 -0.004 0.000 1.043 93 A HN 0.163 nan 8.150 nan 0.000 0.600 94 V N -0.609 119.292 119.914 -0.022 0.000 2.540 94 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 94 V C 0.450 176.520 176.094 -0.041 0.000 1.035 94 V CA -0.202 62.077 62.300 -0.036 0.000 0.873 94 V CB 1.864 33.672 31.823 -0.026 0.000 0.992 94 V HN 1.496 nan 8.190 nan 0.000 0.428 95 A N 3.108 125.888 122.820 -0.068 0.000 2.256 95 A HA 0.587 4.906 4.320 -0.000 0.000 0.317 95 A C -0.362 177.169 177.584 -0.088 0.000 1.318 95 A CA -0.572 51.416 52.037 -0.082 0.000 0.894 95 A CB 0.123 19.049 19.000 -0.124 0.000 1.165 95 A HN 0.761 nan 8.150 nan 0.000 0.525 96 D N 2.978 123.341 120.400 -0.063 0.000 2.422 96 D HA 0.226 4.865 4.640 -0.000 0.000 0.227 96 D C 0.055 176.315 176.300 -0.066 0.000 1.190 96 D CA 0.289 54.261 54.000 -0.047 0.000 0.905 96 D CB 1.176 41.966 40.800 -0.017 0.000 1.034 96 D HN 0.209 nan 8.370 nan 0.000 0.507 97 V N 1.958 121.810 119.914 -0.102 0.000 2.555 97 V HA 0.203 4.323 4.120 -0.000 0.000 0.286 97 V C 0.711 176.797 176.094 -0.013 0.000 1.044 97 V CA 0.218 62.430 62.300 -0.146 0.000 1.026 97 V CB 1.269 32.919 31.823 -0.288 0.000 0.981 97 V HN 0.446 nan 8.190 nan 0.000 0.480 98 S N 5.907 121.601 115.700 -0.010 0.000 2.680 98 S HA 0.719 5.189 4.470 -0.000 0.000 0.262 98 S C -1.104 173.520 174.600 0.040 0.000 1.138 98 S CA -0.431 57.803 58.200 0.056 0.000 1.072 98 S CB 0.337 63.555 63.200 0.032 0.000 1.097 98 S HN 0.561 nan 8.310 nan 0.000 0.468 99 I N 2.970 123.588 120.570 0.081 0.000 2.802 99 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 99 I C -0.720 175.465 176.117 0.113 0.000 1.176 99 I CA -0.570 60.783 61.300 0.089 0.000 1.025 99 I CB 2.430 40.505 38.000 0.124 0.000 1.243 99 I HN 0.575 nan 8.210 nan 0.000 0.424 100 E N 3.931 124.188 120.200 0.096 0.000 2.234 100 E HA 0.486 4.836 4.350 -0.000 0.000 0.266 100 E C -1.932 174.732 176.600 0.105 0.000 0.877 100 E CA -0.501 55.960 56.400 0.102 0.000 0.758 100 E CB 2.250 31.990 29.700 0.066 0.000 1.170 100 E HN 0.581 nan 8.360 nan 0.000 0.415 101 D N 1.341 121.817 120.400 0.127 0.000 2.819 101 D HA 0.248 4.888 4.640 -0.000 0.000 0.232 101 D C -0.414 175.956 176.300 0.116 0.000 1.160 101 D CA -0.493 53.579 54.000 0.120 0.000 0.858 101 D CB 1.741 42.627 40.800 0.145 0.000 1.610 101 D HN 0.283 nan 8.370 nan 0.000 0.481 102 S N 0.914 116.672 115.700 0.097 0.000 2.629 102 S HA 0.162 4.632 4.470 -0.000 0.000 0.236 102 S C 0.938 175.604 174.600 0.109 0.000 1.010 102 S CA -0.291 57.964 58.200 0.091 0.000 0.981 102 S CB 0.431 63.670 63.200 0.065 0.000 0.919 102 S HN 0.276 nan 8.310 nan 0.000 0.514 103 V N 2.328 122.318 119.914 0.126 0.000 2.581 103 V HA 0.266 4.386 4.120 -0.000 0.000 0.240 103 V C 1.330 177.564 176.094 0.233 0.000 1.054 103 V CA 0.478 62.882 62.300 0.173 0.000 1.076 103 V CB -0.436 31.444 31.823 0.095 0.000 0.748 103 V HN 0.705 nan 8.190 nan 0.000 0.474 104 I N -0.731 119.941 120.570 0.171 0.000 2.993 104 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 104 I C 0.167 176.398 176.117 0.190 0.000 1.215 104 I CA 0.699 62.113 61.300 0.189 0.000 1.393 104 I CB 0.488 38.590 38.000 0.171 0.000 1.371 104 I HN 0.149 nan 8.210 nan 0.000 0.602 105 S N 2.879 118.684 115.700 0.176 0.000 2.596 105 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 105 S C -0.069 174.570 174.600 0.066 0.000 1.155 105 S CA -0.915 57.359 58.200 0.124 0.000 0.827 105 S CB 1.585 64.857 63.200 0.120 0.000 1.130 105 S HN 0.696 nan 8.310 nan 0.000 0.467 106 L N 2.378 123.627 121.223 0.044 0.000 2.653 106 L HA 0.352 4.692 4.340 -0.000 0.000 0.231 106 L C 0.287 177.161 176.870 0.007 0.000 1.153 106 L CA -0.066 54.774 54.840 0.001 0.000 0.933 106 L CB -0.219 41.846 42.059 0.010 0.000 1.175 106 L HN 0.664 nan 8.230 nan 0.000 0.473 107 S N -1.935 113.782 115.700 0.028 0.000 2.625 107 S HA 0.822 5.291 4.470 -0.000 0.000 0.271 107 S C -0.040 174.585 174.600 0.041 0.000 1.161 107 S CA -0.215 58.000 58.200 0.025 0.000 0.820 107 S CB 2.145 65.356 63.200 0.018 0.000 1.137 107 S HN 0.303 nan 8.310 nan 0.000 0.470 108 G N 1.361 110.183 108.800 0.036 0.000 2.645 108 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.239 108 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.239 108 G C 0.006 174.961 174.900 0.091 0.000 1.331 108 G CA 0.581 45.705 45.100 0.040 0.000 0.890 108 G HN 0.795 nan 8.290 nan 0.000 0.572 109 D N -0.330 120.127 120.400 0.096 0.000 2.158 109 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 109 D C 1.799 178.326 176.300 0.379 0.000 0.995 109 D CA 1.843 55.962 54.000 0.198 0.000 0.846 109 D CB -0.252 40.658 40.800 0.182 0.000 0.941 109 D HN 0.641 nan 8.370 nan 0.000 0.456 110 H N -1.228 117.917 119.070 0.124 0.000 2.517 110 H HA 0.188 4.744 4.556 -0.000 0.000 0.282 110 H C 0.385 175.877 175.328 0.272 0.000 1.023 110 H CA -0.823 55.342 56.048 0.195 0.000 1.169 110 H CB 0.284 30.099 29.762 0.089 0.000 1.454 110 H HN 0.057 nan 8.280 nan 0.000 0.556 111 C N 2.483 121.948 119.300 0.275 0.000 2.634 111 C HA 0.025 4.485 4.460 -0.000 0.000 0.418 111 C C 2.070 177.028 174.990 -0.053 0.000 1.373 111 C CA -0.213 58.860 59.018 0.092 0.000 1.756 111 C CB -1.269 26.488 27.740 0.029 0.000 2.589 111 C HN 0.674 nan 8.230 nan 0.000 0.602 112 I N 4.150 124.637 120.570 -0.139 0.000 3.968 112 I HA 0.350 4.520 4.170 -0.000 0.000 0.328 112 I C 0.560 176.474 176.117 -0.339 0.000 1.290 112 I CA -0.156 60.952 61.300 -0.319 0.000 1.163 112 I CB -0.307 37.542 38.000 -0.253 0.000 1.024 112 I HN 0.489 nan 8.210 nan 0.000 0.413 113 I N 3.633 124.048 120.570 -0.258 0.000 2.752 113 I HA 0.114 4.284 4.170 -0.000 0.000 0.289 113 I C 1.516 177.520 176.117 -0.188 0.000 1.197 113 I CA 1.571 62.741 61.300 -0.217 0.000 1.432 113 I CB 0.415 38.328 38.000 -0.145 0.000 1.359 113 I HN 0.554 nan 8.210 nan 0.000 0.571 114 G N 4.868 113.572 108.800 -0.161 0.000 2.159 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 114 G C 0.385 175.204 174.900 -0.136 0.000 0.977 114 G CA -0.214 44.814 45.100 -0.120 0.000 0.652 114 G HN 0.605 nan 8.290 nan 0.000 0.531 115 R N -0.835 119.544 120.500 -0.200 0.000 2.981 115 R HA 0.729 5.069 4.340 -0.000 0.000 0.228 115 R C -0.672 175.548 176.300 -0.132 0.000 1.421 115 R CA -0.441 55.535 56.100 -0.205 0.000 1.073 115 R CB 0.777 30.839 30.300 -0.397 0.000 1.568 115 R HN 0.107 nan 8.270 nan 0.000 0.514 116 T N 1.720 116.226 114.554 -0.081 0.000 2.792 116 T HA 0.287 4.637 4.350 -0.000 0.000 0.280 116 T C -0.846 173.843 174.700 -0.019 0.000 0.990 116 T CA -0.595 61.481 62.100 -0.039 0.000 0.960 116 T CB 1.089 69.949 68.868 -0.013 0.000 0.939 116 T HN 0.160 nan 8.240 nan 0.000 0.439 117 L N 5.380 126.580 121.223 -0.039 0.000 2.331 117 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 117 L C -0.860 175.966 176.870 -0.073 0.000 1.106 117 L CA 0.044 54.848 54.840 -0.061 0.000 0.824 117 L CB 0.640 42.681 42.059 -0.029 0.000 1.142 117 L HN 0.428 nan 8.230 nan 0.000 0.443 118 V N 5.554 125.424 119.914 -0.074 0.000 2.656 118 V HA 0.489 4.608 4.120 -0.000 0.000 0.307 118 V C -0.654 175.415 176.094 -0.042 0.000 1.051 118 V CA -0.820 61.410 62.300 -0.117 0.000 0.893 118 V CB 1.947 33.605 31.823 -0.275 0.000 0.999 118 V HN 0.547 nan 8.190 nan 0.000 0.426 119 V N 4.579 124.473 119.914 -0.033 0.000 2.435 119 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 119 V C -0.395 175.683 176.094 -0.027 0.000 1.030 119 V CA -0.175 62.189 62.300 0.108 0.000 0.881 119 V CB 1.310 33.223 31.823 0.150 0.000 0.983 119 V HN 0.915 nan 8.190 nan 0.000 0.445 120 H N 3.618 122.791 119.070 0.172 0.000 2.544 120 H HA 0.290 4.846 4.556 -0.000 0.000 0.342 120 H C 0.628 176.125 175.328 0.283 0.000 1.185 120 H CA 0.095 56.262 56.048 0.200 0.000 1.264 120 H CB 2.085 31.982 29.762 0.226 0.000 1.607 120 H HN 0.857 nan 8.280 nan 0.000 0.550 121 E N 1.470 121.874 120.200 0.339 0.000 2.058 121 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 121 E C -0.254 176.472 176.600 0.211 0.000 0.997 121 E CA 1.269 57.837 56.400 0.280 0.000 0.801 121 E CB 0.359 30.165 29.700 0.177 0.000 0.746 121 E HN 0.424 nan 8.360 nan 0.000 0.450 122 K N -0.539 119.950 120.400 0.149 0.000 2.280 122 K HA 0.558 4.878 4.320 -0.000 0.000 0.234 122 K C -0.739 175.858 176.600 -0.006 0.000 1.028 122 K CA -0.603 55.691 56.287 0.011 0.000 0.882 122 K CB 1.529 34.052 32.500 0.038 0.000 1.194 122 K HN 0.057 nan 8.250 nan 0.000 0.458 123 A N 1.087 123.880 122.820 -0.045 0.000 2.445 123 A HA 0.033 4.353 4.320 -0.000 0.000 0.242 123 A C -0.327 177.294 177.584 0.062 0.000 1.075 123 A CA -0.023 52.012 52.037 -0.004 0.000 0.777 123 A CB 0.105 19.094 19.000 -0.017 0.000 1.013 123 A HN 0.668 nan 8.150 nan 0.000 0.493 124 D N 0.826 121.293 120.400 0.112 0.000 2.312 124 D HA 0.166 4.806 4.640 -0.000 0.000 0.252 124 D C 0.266 176.655 176.300 0.148 0.000 1.150 124 D CA -0.187 53.924 54.000 0.185 0.000 0.870 124 D CB 1.086 42.080 40.800 0.324 0.000 1.153 124 D HN 0.523 nan 8.370 nan 0.000 0.457 125 D N 3.626 124.105 120.400 0.132 0.000 2.340 125 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 125 D C 1.178 177.549 176.300 0.118 0.000 1.039 125 D CA -0.089 53.969 54.000 0.097 0.000 0.866 125 D CB -0.514 40.321 40.800 0.059 0.000 0.913 125 D HN 0.545 nan 8.370 nan 0.000 0.523 126 L N -1.184 120.161 121.223 0.203 0.000 4.040 126 L HA -0.225 4.115 4.340 -0.000 0.000 0.410 126 L C 1.304 178.200 176.870 0.044 0.000 1.187 126 L CA 0.210 55.111 54.840 0.103 0.000 0.956 126 L CB -2.116 39.965 42.059 0.037 0.000 2.022 126 L HN 0.433 nan 8.230 nan 0.000 0.897 127 G N -0.478 108.445 108.800 0.204 0.000 2.159 127 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 127 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 127 G C 0.529 175.458 174.900 0.048 0.000 0.977 127 G CA 0.614 45.797 45.100 0.139 0.000 0.652 127 G HN 0.513 nan 8.290 nan 0.000 0.531 128 K N 0.147 120.573 120.400 0.043 0.000 2.440 128 K HA 0.383 4.703 4.320 -0.000 0.000 0.206 128 K C 2.058 178.670 176.600 0.019 0.000 1.025 128 K CA 0.335 56.634 56.287 0.020 0.000 1.135 128 K CB 0.603 33.110 32.500 0.013 0.000 0.856 128 K HN 0.260 nan 8.250 nan 0.000 0.502 129 G N 0.215 109.029 108.800 0.025 0.000 2.777 129 G HA2 0.070 4.029 3.960 -0.000 0.000 0.211 129 G HA3 0.070 4.029 3.960 -0.000 0.000 0.211 129 G C 1.046 175.951 174.900 0.008 0.000 1.149 129 G CA 0.431 45.541 45.100 0.016 0.000 0.785 129 G HN 0.393 nan 8.290 nan 0.000 0.536 130 G N 0.076 108.880 108.800 0.006 0.000 2.176 130 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 130 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 130 G C 0.339 175.238 174.900 -0.000 0.000 0.979 130 G CA 0.543 45.644 45.100 0.002 0.000 0.641 130 G HN 0.985 nan 8.290 nan 0.000 0.530 131 N N -0.291 118.408 118.700 -0.002 0.000 2.592 131 N HA 0.486 5.226 4.740 -0.000 0.000 0.292 131 N C 0.816 176.321 175.510 -0.009 0.000 1.260 131 N CA -0.321 52.726 53.050 -0.005 0.000 0.910 131 N CB 0.771 39.254 38.487 -0.006 0.000 1.257 131 N HN 0.163 nan 8.380 nan 0.000 0.569 132 E N -0.608 119.585 120.200 -0.012 0.000 2.106 132 E HA -0.214 4.135 4.350 -0.000 0.000 0.192 132 E C 0.901 177.485 176.600 -0.027 0.000 0.984 132 E CA 0.908 57.299 56.400 -0.015 0.000 0.806 132 E CB 0.079 29.770 29.700 -0.014 0.000 0.750 132 E HN 0.645 nan 8.360 nan 0.000 0.458 133 E N 0.312 120.493 120.200 -0.033 0.000 2.153 133 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 133 E C 1.896 178.449 176.600 -0.079 0.000 0.988 133 E CA 1.231 57.597 56.400 -0.056 0.000 0.811 133 E CB -0.374 29.299 29.700 -0.044 0.000 0.746 133 E HN 0.147 nan 8.360 nan 0.000 0.466 134 S N -0.959 114.714 115.700 -0.045 0.000 2.383 134 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 134 S C 1.944 176.538 174.600 -0.010 0.000 1.030 134 S CA 2.023 60.206 58.200 -0.027 0.000 1.002 134 S CB -0.682 62.524 63.200 0.010 0.000 0.829 134 S HN 0.595 nan 8.310 nan 0.000 0.467 135 T N -1.759 112.791 114.554 -0.008 0.000 3.160 135 T HA 0.212 4.562 4.350 -0.000 0.000 0.257 135 T C 1.351 176.066 174.700 0.025 0.000 1.147 135 T CA 0.462 62.572 62.100 0.017 0.000 1.064 135 T CB -0.051 68.819 68.868 0.004 0.000 0.949 135 T HN 0.437 nan 8.240 nan 0.000 0.526 136 K N 0.912 121.274 120.400 -0.063 0.000 2.266 136 K HA 0.134 4.454 4.320 -0.000 0.000 0.209 136 K C 2.169 178.522 176.600 -0.412 0.000 1.065 136 K CA 1.046 57.263 56.287 -0.115 0.000 0.946 136 K CB 0.306 32.722 32.500 -0.139 0.000 1.069 136 K HN 0.405 nan 8.250 nan 0.000 0.472 137 T N -2.836 111.408 114.554 -0.516 0.000 3.040 137 T HA 0.241 4.591 4.350 -0.000 0.000 0.266 137 T C 1.216 175.488 174.700 -0.714 0.000 1.005 137 T CA 0.340 62.018 62.100 -0.703 0.000 0.906 137 T CB 0.949 69.592 68.868 -0.375 0.000 1.082 137 T HN 0.355 nan 8.240 nan 0.000 0.531 138 G N 2.657 111.014 108.800 -0.738 0.000 2.168 138 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 138 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 138 G C 0.448 175.291 174.900 -0.096 0.000 0.997 138 G CA 0.164 45.079 45.100 -0.309 0.000 0.708 138 G HN 0.643 nan 8.290 nan 0.000 0.520 139 N N -2.280 116.350 118.700 -0.116 0.000 2.714 139 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 139 N C 1.391 176.896 175.510 -0.009 0.000 1.117 139 N CA 1.542 54.565 53.050 -0.044 0.000 0.719 139 N CB -1.363 37.116 38.487 -0.015 0.000 1.081 139 N HN 1.556 nan 8.380 nan 0.000 0.557 140 A N -0.155 122.649 122.820 -0.026 0.000 2.235 140 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 140 A C 1.595 179.248 177.584 0.115 0.000 1.172 140 A CA 1.596 53.653 52.037 0.033 0.000 0.786 140 A CB -0.221 18.777 19.000 -0.003 0.000 0.804 140 A HN 1.142 nan 8.150 nan 0.000 0.479 141 G N -0.256 108.606 108.800 0.103 0.000 2.562 141 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.250 141 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.250 141 G C 0.451 175.526 174.900 0.293 0.000 1.269 141 G CA 0.441 45.635 45.100 0.158 0.000 0.919 141 G HN 1.786 nan 8.290 nan 0.000 0.574 142 S N -0.238 115.591 115.700 0.214 0.000 2.589 142 S HA 0.545 5.015 4.470 -0.000 0.000 0.265 142 S C 0.478 175.167 174.600 0.149 0.000 1.342 142 S CA 0.427 58.733 58.200 0.175 0.000 1.005 142 S CB 0.886 64.143 63.200 0.095 0.000 0.909 142 S HN 0.825 nan 8.310 nan 0.000 0.555 143 R N 1.561 122.062 120.500 0.002 0.000 2.204 143 R HA 0.354 4.694 4.340 -0.000 0.000 0.341 143 R C 0.517 176.748 176.300 -0.115 0.000 1.035 143 R CA -0.326 55.650 56.100 -0.206 0.000 0.887 143 R CB 0.430 30.595 30.300 -0.224 0.000 1.114 143 R HN 0.639 nan 8.270 nan 0.000 0.473 144 L N 1.380 122.543 121.223 -0.099 0.000 2.131 144 L HA 0.164 4.504 4.340 -0.000 0.000 0.206 144 L C 0.863 177.694 176.870 -0.064 0.000 1.087 144 L CA 0.713 55.523 54.840 -0.050 0.000 0.767 144 L CB -0.005 42.037 42.059 -0.028 0.000 0.917 144 L HN 0.614 nan 8.230 nan 0.000 0.441 145 A N -1.126 121.642 122.820 -0.087 0.000 2.604 145 A HA 0.599 4.918 4.320 -0.000 0.000 0.295 145 A C -1.139 176.394 177.584 -0.084 0.000 1.067 145 A CA -0.599 51.396 52.037 -0.069 0.000 0.683 145 A CB 1.195 20.167 19.000 -0.046 0.000 1.281 145 A HN 0.249 nan 8.150 nan 0.000 0.407 146 C N -0.692 118.565 119.300 -0.070 0.000 3.318 146 C HA 1.070 5.530 4.460 -0.000 0.000 0.322 146 C C 0.109 175.073 174.990 -0.043 0.000 1.398 146 C CA -0.054 58.919 59.018 -0.074 0.000 1.339 146 C CB 1.233 28.904 27.740 -0.115 0.000 1.668 146 C HN 2.473 nan 8.230 nan 0.000 0.462 147 G N -0.062 108.717 108.800 -0.035 0.000 2.673 147 G HA2 0.601 4.561 3.960 -0.000 0.000 0.292 147 G HA3 0.601 4.561 3.960 -0.000 0.000 0.292 147 G C -1.611 173.274 174.900 -0.025 0.000 1.450 147 G CA -0.480 44.607 45.100 -0.022 0.000 0.837 147 G HN 1.272 nan 8.290 nan 0.000 0.505 148 V N 1.461 121.359 119.914 -0.027 0.000 2.614 148 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 148 V C 0.620 176.685 176.094 -0.048 0.000 1.049 148 V CA -0.241 62.034 62.300 -0.040 0.000 1.038 148 V CB 1.167 32.969 31.823 -0.035 0.000 0.980 148 V HN 0.536 nan 8.190 nan 0.000 0.481 149 I N 4.436 124.951 120.570 -0.092 0.000 2.379 149 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 149 I C 0.968 177.014 176.117 -0.120 0.000 1.063 149 I CA 0.592 61.811 61.300 -0.134 0.000 1.351 149 I CB 0.636 38.450 38.000 -0.310 0.000 1.410 149 I HN 0.746 nan 8.210 nan 0.000 0.505 150 G N 6.449 115.207 108.800 -0.071 0.000 2.473 150 G HA2 0.665 4.625 3.960 -0.000 0.000 0.321 150 G HA3 0.665 4.625 3.960 -0.000 0.000 0.321 150 G C -0.449 174.426 174.900 -0.042 0.000 1.200 150 G CA -0.830 44.239 45.100 -0.053 0.000 0.963 150 G HN 0.474 nan 8.290 nan 0.000 0.483 151 I N 1.195 121.744 120.570 -0.035 0.000 2.683 151 I HA 0.297 4.466 4.170 -0.000 0.000 0.286 151 I C 0.945 177.064 176.117 0.002 0.000 1.175 151 I CA 0.357 61.647 61.300 -0.016 0.000 1.429 151 I CB 0.906 38.898 38.000 -0.014 0.000 1.371 151 I HN 0.500 nan 8.210 nan 0.000 0.569 152 A N 6.332 129.163 122.820 0.019 0.000 2.350 152 A HA 0.624 4.944 4.320 -0.000 0.000 0.318 152 A C -0.398 177.206 177.584 0.033 0.000 1.132 152 A CA -0.700 51.352 52.037 0.026 0.000 0.811 152 A CB 1.313 20.335 19.000 0.035 0.000 1.313 152 A HN 0.745 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481