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 3klw_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTLELSARVL ECGAXRHTPA GLPALELLLV HESEVVEAGH PRRVELTISA DATA SEQUENCE VALGDLALLL ADTPLGTEXQ VQGFLAPARK DSVKVKLHLQ QARRIAG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.570 175.510 0.100 0.000 1.280 2 N CA 0.000 53.081 53.050 0.052 0.000 0.885 2 N CB 0.000 38.517 38.487 0.050 0.000 1.341 3 T N 2.689 117.289 114.554 0.075 0.000 3.011 3 T HA 0.530 4.880 4.350 0.000 0.000 0.303 3 T C -1.682 173.046 174.700 0.048 0.000 0.997 3 T CA -0.478 61.670 62.100 0.080 0.000 1.007 3 T CB 0.512 69.416 68.868 0.060 0.000 1.017 3 T HN 0.305 nan 8.240 nan 0.000 0.443 4 L N 4.496 125.744 121.223 0.042 0.000 2.307 4 L HA 0.711 5.051 4.340 0.000 0.000 0.284 4 L C -0.352 176.517 176.870 -0.002 0.000 1.023 4 L CA -0.027 54.818 54.840 0.008 0.000 0.810 4 L CB 1.400 43.455 42.059 -0.007 0.000 1.231 4 L HN 0.688 nan 8.230 nan 0.000 0.423 5 E N 4.601 124.793 120.200 -0.014 0.000 2.187 5 E HA 0.607 4.957 4.350 0.000 0.000 0.268 5 E C -1.631 174.948 176.600 -0.035 0.000 0.896 5 E CA -0.662 55.730 56.400 -0.012 0.000 0.766 5 E CB 2.275 31.973 29.700 -0.002 0.000 1.142 5 E HN 0.525 nan 8.360 nan 0.000 0.408 6 L N 1.875 123.081 121.223 -0.027 0.000 2.466 6 L HA 0.418 4.758 4.340 0.000 0.000 0.258 6 L C -1.279 175.610 176.870 0.032 0.000 0.973 6 L CA -0.392 54.425 54.840 -0.039 0.000 0.826 6 L CB 2.333 44.345 42.059 -0.078 0.000 1.372 6 L HN 0.527 nan 8.230 nan 0.000 0.409 7 S N 2.896 118.667 115.700 0.118 0.000 2.451 7 S HA 1.009 5.479 4.470 0.000 0.000 0.301 7 S C -0.440 174.275 174.600 0.192 0.000 1.116 7 S CA 0.053 58.333 58.200 0.133 0.000 1.093 7 S CB 1.618 64.892 63.200 0.124 0.000 1.017 7 S HN 1.186 nan 8.310 nan 0.000 0.482 8 A N 2.300 125.177 122.820 0.094 0.000 2.588 8 A HA 0.832 5.152 4.320 0.000 0.000 0.290 8 A C -0.961 176.640 177.584 0.028 0.000 1.136 8 A CA -1.078 51.005 52.037 0.077 0.000 0.681 8 A CB 1.336 20.386 19.000 0.084 0.000 1.282 8 A HN 0.914 nan 8.150 nan 0.000 0.421 9 R N 0.362 120.871 120.500 0.014 0.000 2.589 9 R HA 0.618 4.958 4.340 0.000 0.000 0.293 9 R C -1.486 174.814 176.300 0.001 0.000 0.963 9 R CA -0.449 55.652 56.100 0.001 0.000 0.905 9 R CB 1.587 31.882 30.300 -0.009 0.000 1.144 9 R HN 0.509 nan 8.270 nan 0.000 0.459 10 V N 6.281 126.192 119.914 -0.004 0.000 2.415 10 V HA 0.007 4.127 4.120 0.000 0.000 0.267 10 V C 1.006 177.095 176.094 -0.009 0.000 1.042 10 V CA 0.062 62.357 62.300 -0.008 0.000 1.000 10 V CB 0.933 32.749 31.823 -0.011 0.000 1.015 10 V HN 0.741 nan 8.190 nan 0.000 0.478 11 L N 4.262 125.480 121.223 -0.009 0.000 2.354 11 L HA 0.390 4.730 4.340 0.000 0.000 0.212 11 L C 0.799 177.662 176.870 -0.011 0.000 1.091 11 L CA 1.206 56.041 54.840 -0.009 0.000 0.828 11 L CB 0.137 42.192 42.059 -0.006 0.000 0.973 11 L HN 0.816 nan 8.230 nan 0.000 0.461 12 E N -1.551 118.640 120.200 -0.015 0.000 2.363 12 E HA 0.282 4.632 4.350 0.000 0.000 0.281 12 E C -1.892 174.695 176.600 -0.022 0.000 0.953 12 E CA -0.717 55.673 56.400 -0.017 0.000 0.778 12 E CB 1.504 31.193 29.700 -0.017 0.000 1.220 12 E HN -0.023 nan 8.360 nan 0.000 0.431 13 C N 4.457 123.744 119.300 -0.022 0.000 2.407 13 C HA 0.781 5.241 4.460 0.000 0.000 0.328 13 C C 0.724 175.698 174.990 -0.028 0.000 1.137 13 C CA 0.205 59.207 59.018 -0.027 0.000 1.390 13 C CB -0.514 27.212 27.740 -0.023 0.000 1.989 13 C HN 0.845 nan 8.230 nan 0.000 0.432 14 G N 3.556 112.335 108.800 -0.035 0.000 2.716 14 G HA2 0.495 4.455 3.960 0.000 0.000 0.251 14 G HA3 0.495 4.455 3.960 0.000 0.000 0.251 14 G C 0.435 175.315 174.900 -0.034 0.000 1.224 14 G CA 0.391 45.471 45.100 -0.034 0.000 0.891 14 G HN 1.360 nan 8.290 nan 0.000 0.561 18 H N -0.503 118.566 119.070 -0.002 0.000 2.930 18 H HA 0.333 4.889 4.556 0.000 0.000 0.371 18 H C -0.544 174.786 175.328 0.003 0.000 1.169 18 H CA -0.570 55.478 56.048 0.001 0.000 1.157 18 H CB 1.996 31.759 29.762 0.002 0.000 1.789 18 H HN 0.727 nan 8.280 nan 0.000 0.547 19 T N -0.773 113.851 114.554 0.116 0.000 2.754 19 T HA 0.135 4.485 4.350 0.000 0.000 0.286 19 T C -1.532 173.215 174.700 0.078 0.000 0.997 19 T CA -1.533 60.611 62.100 0.073 0.000 0.982 19 T CB 0.747 69.647 68.868 0.054 0.000 1.027 19 T HN 0.310 nan 8.240 nan 0.000 0.529 20 P HA 0.065 nan 4.420 nan 0.000 0.218 20 P C 1.145 178.465 177.300 0.033 0.000 1.148 20 P CA 1.068 64.190 63.100 0.037 0.000 0.822 20 P CB -0.248 31.469 31.700 0.028 0.000 0.784 21 A N -0.999 121.844 122.820 0.038 0.000 2.276 21 A HA 0.428 4.748 4.320 0.000 0.000 0.212 21 A C 1.650 179.258 177.584 0.039 0.000 1.230 21 A CA 0.676 52.733 52.037 0.032 0.000 0.844 21 A CB -1.383 17.637 19.000 0.032 0.000 0.860 21 A HN 0.248 nan 8.150 nan 0.000 0.486 22 G N -1.534 107.300 108.800 0.055 0.000 2.162 22 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 22 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 22 G C 0.101 175.098 174.900 0.163 0.000 0.976 22 G CA 0.297 45.437 45.100 0.067 0.000 0.655 22 G HN 0.821 nan 8.290 nan 0.000 0.533 23 L N 2.823 124.125 121.223 0.132 0.000 2.410 23 L HA 0.495 4.835 4.340 0.000 0.000 0.273 23 L C -1.448 175.478 176.870 0.093 0.000 1.144 23 L CA -2.181 52.727 54.840 0.112 0.000 0.863 23 L CB 0.181 42.277 42.059 0.063 0.000 1.140 23 L HN -0.001 nan 8.230 nan 0.000 0.463 24 P HA 0.264 nan 4.420 nan 0.000 0.271 24 P C -1.515 175.698 177.300 -0.145 0.000 1.216 24 P CA -0.292 62.695 63.100 -0.189 0.000 0.776 24 P CB 0.913 32.551 31.700 -0.103 0.000 0.881 25 A N 3.097 125.793 122.820 -0.207 0.000 2.455 25 A HA 0.701 5.021 4.320 0.000 0.000 0.300 25 A C -1.651 175.851 177.584 -0.137 0.000 1.040 25 A CA -0.599 51.362 52.037 -0.128 0.000 0.697 25 A CB 1.216 20.161 19.000 -0.092 0.000 1.265 25 A HN 0.509 nan 8.150 nan 0.000 0.407 26 L N 1.066 122.223 121.223 -0.109 0.000 2.455 26 L HA 0.835 5.175 4.340 0.000 0.000 0.264 26 L C -0.726 176.087 176.870 -0.095 0.000 0.968 26 L CA -0.201 54.581 54.840 -0.097 0.000 0.827 26 L CB 2.214 44.221 42.059 -0.086 0.000 1.317 26 L HN 0.833 nan 8.230 nan 0.000 0.407 27 E N 3.631 123.781 120.200 -0.083 0.000 2.183 27 E HA 0.751 5.101 4.350 0.000 0.000 0.271 27 E C -1.862 174.696 176.600 -0.069 0.000 0.919 27 E CA -0.279 56.069 56.400 -0.086 0.000 0.781 27 E CB 1.412 31.066 29.700 -0.075 0.000 1.140 27 E HN 0.596 nan 8.360 nan 0.000 0.402 28 L N 3.060 124.240 121.223 -0.071 0.000 2.309 28 L HA 0.570 4.910 4.340 0.000 0.000 0.261 28 L C -1.266 175.575 176.870 -0.047 0.000 1.021 28 L CA -1.154 53.655 54.840 -0.053 0.000 0.823 28 L CB 1.528 43.558 42.059 -0.049 0.000 1.366 28 L HN 0.549 nan 8.230 nan 0.000 0.423 29 L N 2.069 123.272 121.223 -0.033 0.000 2.319 29 L HA 0.610 4.950 4.340 0.000 0.000 0.281 29 L C -1.136 175.724 176.870 -0.017 0.000 1.005 29 L CA -0.116 54.709 54.840 -0.025 0.000 0.828 29 L CB 1.116 43.163 42.059 -0.019 0.000 1.227 29 L HN 0.374 nan 8.230 nan 0.000 0.415 30 L N 5.261 126.477 121.223 -0.012 0.000 2.325 30 L HA 0.683 5.023 4.340 0.000 0.000 0.278 30 L C -0.576 176.306 176.870 0.019 0.000 1.023 30 L CA -1.013 53.828 54.840 0.002 0.000 0.811 30 L CB 2.007 44.068 42.059 0.002 0.000 1.249 30 L HN 0.361 nan 8.230 nan 0.000 0.431 31 V N 3.034 122.965 119.914 0.028 0.000 2.444 31 V HA 0.382 4.502 4.120 0.000 0.000 0.294 31 V C -0.764 175.368 176.094 0.064 0.000 1.022 31 V CA -0.295 62.028 62.300 0.039 0.000 0.850 31 V CB 1.424 33.254 31.823 0.013 0.000 0.992 31 V HN 0.778 nan 8.190 nan 0.000 0.426 32 H N 5.600 124.665 119.070 -0.008 0.000 2.463 32 H HA 0.617 5.173 4.556 0.000 0.000 0.332 32 H C -1.039 174.287 175.328 -0.003 0.000 1.127 32 H CA -0.387 55.658 56.048 -0.006 0.000 1.238 32 H CB 1.994 31.753 29.762 -0.005 0.000 1.478 32 H HN 0.840 nan 8.280 nan 0.000 0.499 33 E N 3.179 122.935 120.200 -0.741 0.000 2.290 33 E HA 0.402 4.752 4.350 0.000 0.000 0.274 33 E C -1.710 174.560 176.600 -0.550 0.000 0.889 33 E CA -0.580 55.542 56.400 -0.463 0.000 0.760 33 E CB 1.525 31.102 29.700 -0.205 0.000 1.206 33 E HN 0.793 nan 8.360 nan 0.000 0.419 34 S N 2.997 118.532 115.700 -0.276 0.000 2.643 34 S HA 0.403 4.873 4.470 0.000 0.000 0.266 34 S C -1.412 173.186 174.600 -0.003 0.000 1.130 34 S CA -1.105 57.028 58.200 -0.112 0.000 0.817 34 S CB 1.505 64.689 63.200 -0.027 0.000 1.107 34 S HN 0.370 nan 8.310 nan 0.000 0.471 35 E N 0.722 120.930 120.200 0.014 0.000 2.183 35 E HA 0.651 5.001 4.350 0.000 0.000 0.271 35 E C -0.518 176.107 176.600 0.041 0.000 0.919 35 E CA -0.666 55.749 56.400 0.026 0.000 0.781 35 E CB 1.954 31.662 29.700 0.013 0.000 1.140 35 E HN 0.903 nan 8.360 nan 0.000 0.402 36 V N -0.568 119.373 119.914 0.046 0.000 3.040 36 V HA 0.581 4.701 4.120 0.000 0.000 0.312 36 V C -0.418 175.700 176.094 0.040 0.000 1.115 36 V CA -1.070 61.257 62.300 0.044 0.000 0.998 36 V CB 1.892 33.746 31.823 0.051 0.000 1.042 36 V HN 0.347 nan 8.190 nan 0.000 0.433 37 V N 1.796 121.730 119.914 0.032 0.000 2.394 37 V HA 0.598 4.718 4.120 0.000 0.000 0.282 37 V C -0.222 175.897 176.094 0.041 0.000 1.031 37 V CA 0.067 62.386 62.300 0.031 0.000 0.881 37 V CB 1.126 32.954 31.823 0.009 0.000 0.982 37 V HN 1.114 nan 8.190 nan 0.000 0.451 38 E N 4.982 125.223 120.200 0.069 0.000 2.218 38 E HA 0.603 4.953 4.350 0.000 0.000 0.263 38 E C 0.333 177.010 176.600 0.128 0.000 0.879 38 E CA 0.028 56.474 56.400 0.077 0.000 0.762 38 E CB 1.644 31.386 29.700 0.069 0.000 1.166 38 E HN 1.289 nan 8.360 nan 0.000 0.415 39 A N 3.236 126.112 122.820 0.093 0.000 2.798 39 A HA -0.236 4.084 4.320 0.000 0.000 0.282 39 A C 1.071 178.713 177.584 0.095 0.000 1.464 39 A CA 1.404 53.511 52.037 0.117 0.000 0.844 39 A CB -2.260 16.836 19.000 0.160 0.000 1.006 39 A HN 1.414 nan 8.150 nan 0.000 0.577 40 G N -2.362 106.421 108.800 -0.030 0.000 2.142 40 G HA2 -0.126 3.834 3.960 0.000 0.000 0.225 40 G HA3 -0.126 3.834 3.960 0.000 0.000 0.225 40 G C -0.279 174.286 174.900 -0.559 0.000 1.015 40 G CA 0.541 45.496 45.100 -0.241 0.000 0.716 40 G HN 1.783 nan 8.290 nan 0.000 0.508 41 H N -0.375 118.699 119.070 0.006 0.000 2.806 41 H HA 0.374 4.930 4.556 0.000 0.000 0.367 41 H C -2.582 172.750 175.328 0.007 0.000 1.136 41 H CA -1.346 54.706 56.048 0.006 0.000 1.178 41 H CB 2.610 32.375 29.762 0.005 0.000 1.718 41 H HN 0.175 nan 8.280 nan 0.000 0.540 42 P HA 0.181 nan 4.420 nan 0.000 0.271 42 P C -0.308 177.032 177.300 0.067 0.000 1.218 42 P CA -0.180 62.959 63.100 0.064 0.000 0.780 42 P CB 1.607 33.334 31.700 0.044 0.000 0.901 43 R N 1.730 122.260 120.500 0.049 0.000 2.536 43 R HA 0.270 4.610 4.340 0.000 0.000 0.269 43 R C -0.483 175.838 176.300 0.035 0.000 1.113 43 R CA -0.734 55.391 56.100 0.042 0.000 0.948 43 R CB 1.663 31.991 30.300 0.046 0.000 1.237 43 R HN 0.441 nan 8.270 nan 0.000 0.441 44 R N 2.414 122.930 120.500 0.027 0.000 2.340 44 R HA 0.383 4.723 4.340 0.000 0.000 0.300 44 R C -0.598 175.722 176.300 0.034 0.000 1.069 44 R CA -0.617 55.496 56.100 0.022 0.000 0.984 44 R CB 1.301 31.608 30.300 0.012 0.000 1.003 44 R HN 0.121 nan 8.270 nan 0.000 0.459 45 V N 2.522 122.464 119.914 0.047 0.000 2.483 45 V HA 0.228 4.348 4.120 0.000 0.000 0.297 45 V C -0.432 175.713 176.094 0.084 0.000 1.027 45 V CA -0.644 61.704 62.300 0.080 0.000 0.855 45 V CB 1.601 33.504 31.823 0.134 0.000 0.995 45 V HN 0.810 nan 8.190 nan 0.000 0.424 46 E N 4.473 124.716 120.200 0.071 0.000 2.220 46 E HA 0.615 4.965 4.350 0.000 0.000 0.256 46 E C -1.756 174.893 176.600 0.081 0.000 0.881 46 E CA -0.654 55.782 56.400 0.059 0.000 0.766 46 E CB 1.766 31.477 29.700 0.018 0.000 1.187 46 E HN 0.557 nan 8.360 nan 0.000 0.419 47 L N 3.866 125.166 121.223 0.128 0.000 2.341 47 L HA 0.574 4.914 4.340 0.000 0.000 0.278 47 L C -1.131 175.781 176.870 0.069 0.000 1.005 47 L CA -0.070 54.823 54.840 0.089 0.000 0.818 47 L CB 2.189 44.298 42.059 0.083 0.000 1.259 47 L HN 0.487 nan 8.230 nan 0.000 0.418 48 T N 6.098 120.674 114.554 0.036 0.000 2.797 48 T HA 0.694 5.044 4.350 0.000 0.000 0.279 48 T C -1.077 173.629 174.700 0.011 0.000 0.991 48 T CA -0.118 61.996 62.100 0.023 0.000 0.979 48 T CB 1.090 69.966 68.868 0.013 0.000 0.943 48 T HN 0.521 nan 8.240 nan 0.000 0.444 49 I N 2.913 123.485 120.570 0.003 0.000 2.722 49 I HA 0.546 4.716 4.170 0.000 0.000 0.295 49 I C -0.279 175.824 176.117 -0.023 0.000 1.161 49 I CA -0.469 60.825 61.300 -0.010 0.000 1.032 49 I CB 2.180 40.170 38.000 -0.015 0.000 1.244 49 I HN 0.621 nan 8.210 nan 0.000 0.421 50 S N 6.286 121.967 115.700 -0.031 0.000 2.545 50 S HA 0.916 5.386 4.470 0.000 0.000 0.275 50 S C -0.280 174.274 174.600 -0.077 0.000 1.299 50 S CA -0.091 58.079 58.200 -0.049 0.000 1.048 50 S CB 1.240 64.413 63.200 -0.046 0.000 0.938 50 S HN 1.143 nan 8.310 nan 0.000 0.496 51 A N 2.777 125.539 122.820 -0.097 0.000 2.414 51 A HA 0.755 5.075 4.320 0.000 0.000 0.306 51 A C -0.918 176.562 177.584 -0.174 0.000 1.054 51 A CA -0.799 51.155 52.037 -0.138 0.000 0.724 51 A CB 1.704 20.641 19.000 -0.104 0.000 1.267 51 A HN 0.893 nan 8.150 nan 0.000 0.418 52 V N 1.225 120.976 119.914 -0.271 0.000 2.495 52 V HA 0.746 4.866 4.120 0.000 0.000 0.298 52 V C 0.322 176.275 176.094 -0.236 0.000 1.031 52 V CA -0.128 62.000 62.300 -0.286 0.000 0.871 52 V CB 1.574 33.117 31.823 -0.467 0.000 0.988 52 V HN 1.339 nan 8.190 nan 0.000 0.432 53 A N 4.864 127.593 122.820 -0.152 0.000 2.355 53 A HA 0.967 5.287 4.320 0.000 0.000 0.324 53 A C -1.399 176.137 177.584 -0.080 0.000 1.117 53 A CA -0.567 51.410 52.037 -0.100 0.000 0.785 53 A CB 1.554 20.509 19.000 -0.075 0.000 1.254 53 A HN 0.838 nan 8.150 nan 0.000 0.453 54 L N 1.683 122.881 121.223 -0.041 0.000 2.470 54 L HA 0.725 5.065 4.340 0.000 0.000 0.268 54 L C 0.454 177.325 176.870 0.001 0.000 0.964 54 L CA 1.414 56.242 54.840 -0.019 0.000 0.839 54 L CB 1.353 43.418 42.059 0.011 0.000 1.276 54 L HN 2.156 nan 8.230 nan 0.000 0.403 55 G N 3.958 112.757 108.800 -0.001 0.000 2.496 55 G HA2 -0.260 3.700 3.960 0.000 0.000 0.243 55 G HA3 -0.260 3.700 3.960 0.000 0.000 0.243 55 G C 0.347 175.251 174.900 0.007 0.000 1.176 55 G CA 0.215 45.323 45.100 0.014 0.000 0.940 55 G HN 0.590 nan 8.290 nan 0.000 0.573 56 D N 0.445 120.853 120.400 0.013 0.000 2.149 56 D HA -0.035 4.605 4.640 0.000 0.000 0.198 56 D C 2.692 178.993 176.300 0.002 0.000 0.990 56 D CA 1.449 55.455 54.000 0.010 0.000 0.839 56 D CB -0.173 40.636 40.800 0.015 0.000 0.948 56 D HN 0.362 nan 8.370 nan 0.000 0.460 57 L N 0.424 121.646 121.223 -0.002 0.000 2.141 57 L HA -0.083 4.257 4.340 0.000 0.000 0.209 57 L C 2.477 179.333 176.870 -0.024 0.000 1.094 57 L CA 0.746 55.579 54.840 -0.011 0.000 0.763 57 L CB -0.330 41.721 42.059 -0.013 0.000 0.908 57 L HN -0.025 nan 8.230 nan 0.000 0.437 58 A N 0.396 123.197 122.820 -0.031 0.000 1.877 58 A HA -0.161 4.159 4.320 0.000 0.000 0.216 58 A C 2.234 179.795 177.584 -0.039 0.000 1.186 58 A CA 1.327 53.335 52.037 -0.049 0.000 0.620 58 A CB -0.617 18.342 19.000 -0.069 0.000 0.822 58 A HN 0.341 nan 8.150 nan 0.000 0.443 59 L N -1.199 120.010 121.223 -0.024 0.000 2.046 59 L HA -0.162 4.178 4.340 0.000 0.000 0.208 59 L C 2.601 179.466 176.870 -0.009 0.000 1.077 59 L CA 1.280 56.114 54.840 -0.010 0.000 0.747 59 L CB -0.520 41.543 42.059 0.006 0.000 0.896 59 L HN 0.469 nan 8.230 nan 0.000 0.432 60 L N -0.292 120.926 121.223 -0.009 0.000 2.056 60 L HA -0.171 4.169 4.340 0.000 0.000 0.207 60 L C 2.184 179.047 176.870 -0.012 0.000 1.078 60 L CA 1.631 56.467 54.840 -0.007 0.000 0.749 60 L CB -0.118 41.939 42.059 -0.005 0.000 0.901 60 L HN 0.126 nan 8.230 nan 0.000 0.433 61 L N -0.270 120.942 121.223 -0.019 0.000 2.509 61 L HA 0.203 4.543 4.340 0.000 0.000 0.222 61 L C 1.282 178.138 176.870 -0.025 0.000 1.123 61 L CA -0.034 54.793 54.840 -0.022 0.000 0.856 61 L CB -0.728 41.313 42.059 -0.030 0.000 0.985 61 L HN 0.222 nan 8.230 nan 0.000 0.456 62 A N 0.579 123.383 122.820 -0.026 0.000 2.587 62 A HA -0.068 4.252 4.320 0.000 0.000 0.235 62 A C 0.615 178.188 177.584 -0.018 0.000 1.044 62 A CA 0.249 52.270 52.037 -0.027 0.000 0.754 62 A CB -0.160 18.826 19.000 -0.024 0.000 0.968 62 A HN 0.580 nan 8.150 nan 0.000 0.509 63 D N 0.791 121.180 120.400 -0.018 0.000 2.811 63 D HA -0.129 4.511 4.640 0.000 0.000 0.231 63 D C -0.013 176.280 176.300 -0.012 0.000 1.157 63 D CA 1.734 55.726 54.000 -0.013 0.000 0.716 63 D CB -2.146 38.649 40.800 -0.008 0.000 1.077 63 D HN 0.638 nan 8.370 nan 0.000 0.428 64 T N 1.530 116.076 114.554 -0.014 0.000 2.888 64 T HA 0.260 4.610 4.350 0.000 0.000 0.301 64 T C -1.922 172.771 174.700 -0.011 0.000 1.001 64 T CA -0.664 61.429 62.100 -0.012 0.000 1.147 64 T CB 0.998 69.857 68.868 -0.014 0.000 0.931 64 T HN -0.048 nan 8.240 nan 0.000 0.541 65 P HA 0.114 nan 4.420 nan 0.000 0.265 65 P C -0.007 177.288 177.300 -0.009 0.000 1.193 65 P CA -0.239 62.856 63.100 -0.008 0.000 0.765 65 P CB 0.345 32.041 31.700 -0.006 0.000 0.823 66 L N 2.073 123.291 121.223 -0.009 0.000 2.485 66 L HA 0.162 4.502 4.340 0.000 0.000 0.275 66 L C 1.812 178.677 176.870 -0.008 0.000 1.207 66 L CA 0.866 55.701 54.840 -0.009 0.000 0.855 66 L CB -0.650 41.403 42.059 -0.009 0.000 1.114 66 L HN 0.808 nan 8.230 nan 0.000 0.485 67 G N 1.465 110.260 108.800 -0.008 0.000 2.241 67 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 67 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 67 G C 0.458 175.354 174.900 -0.008 0.000 0.998 67 G CA 0.152 45.246 45.100 -0.009 0.000 0.621 67 G HN 0.576 nan 8.290 nan 0.000 0.519 68 T N 1.766 116.316 114.554 -0.007 0.000 2.934 68 T HA 0.417 4.767 4.350 0.000 0.000 0.306 68 T C 0.581 175.278 174.700 -0.005 0.000 1.042 68 T CA 0.817 62.913 62.100 -0.006 0.000 1.145 68 T CB 1.463 70.328 68.868 -0.006 0.000 0.982 68 T HN 0.444 nan 8.240 nan 0.000 0.544 72 V N 0.247 120.164 119.914 0.007 0.000 3.126 72 V HA 0.984 5.104 4.120 0.000 0.000 0.314 72 V C -1.186 174.907 176.094 -0.002 0.000 1.138 72 V CA -0.670 61.629 62.300 -0.002 0.000 1.034 72 V CB 2.104 33.918 31.823 -0.014 0.000 1.075 72 V HN 0.784 nan 8.190 nan 0.000 0.442 73 Q N 0.942 120.742 119.800 -0.000 0.000 2.391 73 Q HA 0.922 5.262 4.340 0.000 0.000 0.279 73 Q C -0.657 175.351 176.000 0.014 0.000 1.028 73 Q CA 0.305 56.113 55.803 0.009 0.000 0.836 73 Q CB 1.604 30.355 28.738 0.021 0.000 1.414 73 Q HN 2.104 nan 8.270 nan 0.000 0.397 74 G N 0.611 109.427 108.800 0.026 0.000 2.341 74 G HA2 0.497 4.457 3.960 0.000 0.000 0.299 74 G HA3 0.497 4.457 3.960 0.000 0.000 0.299 74 G C -1.845 173.110 174.900 0.090 0.000 1.274 74 G CA -0.380 44.743 45.100 0.038 0.000 0.853 74 G HN 1.013 nan 8.290 nan 0.000 0.493 75 F N -0.607 119.371 119.950 0.045 0.000 2.507 75 F HA 0.873 5.400 4.527 -0.000 0.000 0.327 75 F C -0.300 175.524 175.800 0.041 0.000 1.068 75 F CA -1.548 56.464 58.000 0.021 0.000 0.965 75 F CB 1.312 40.304 39.000 -0.013 0.000 1.192 75 F HN 0.368 nan 8.300 nan 0.000 0.476 76 L N 2.767 124.086 121.223 0.159 0.000 2.350 76 L HA 0.774 5.114 4.340 0.000 0.000 0.275 76 L C 0.056 177.011 176.870 0.142 0.000 1.099 76 L CA -0.761 54.131 54.840 0.087 0.000 0.808 76 L CB 1.307 43.407 42.059 0.068 0.000 1.149 76 L HN 1.003 nan 8.230 nan 0.000 0.442 77 A N 4.385 127.256 122.820 0.085 0.000 2.556 77 A HA 0.840 5.160 4.320 0.000 0.000 0.294 77 A C -2.731 174.897 177.584 0.073 0.000 1.091 77 A CA -1.405 50.666 52.037 0.057 0.000 0.704 77 A CB 1.772 20.692 19.000 -0.133 0.000 1.300 77 A HN 0.426 nan 8.150 nan 0.000 0.406 78 P HA 0.250 nan 4.420 nan 0.000 0.271 78 P C 0.797 178.139 177.300 0.070 0.000 1.218 78 P CA 0.566 63.697 63.100 0.051 0.000 0.780 78 P CB 1.205 32.926 31.700 0.036 0.000 0.901 79 A N 3.635 126.487 122.820 0.054 0.000 1.902 79 A HA -0.128 4.192 4.320 0.000 0.000 0.217 79 A C 1.344 178.958 177.584 0.051 0.000 1.181 79 A CA 1.355 53.423 52.037 0.052 0.000 0.623 79 A CB -0.366 18.650 19.000 0.027 0.000 0.818 79 A HN 0.652 nan 8.150 nan 0.000 0.443 80 R N -0.767 119.757 120.500 0.039 0.000 2.808 80 R HA 0.382 4.722 4.340 0.000 0.000 0.272 80 R C -0.744 175.574 176.300 0.029 0.000 0.995 80 R CA -0.788 55.331 56.100 0.033 0.000 0.917 80 R CB 0.967 31.281 30.300 0.022 0.000 1.217 80 R HN 0.187 nan 8.270 nan 0.000 0.471 81 K N 2.070 122.486 120.400 0.026 0.000 2.530 81 K HA -0.155 4.165 4.320 0.000 0.000 0.280 81 K C -0.701 175.909 176.600 0.017 0.000 1.004 81 K CA 1.275 57.575 56.287 0.021 0.000 1.071 81 K CB 0.163 32.673 32.500 0.017 0.000 0.876 81 K HN 0.670 nan 8.250 nan 0.000 0.487 82 D N 1.001 121.410 120.400 0.015 0.000 3.059 82 D HA -0.179 4.461 4.640 0.000 0.000 0.220 82 D C -0.435 175.873 176.300 0.013 0.000 1.169 82 D CA 1.114 55.121 54.000 0.012 0.000 0.902 82 D CB -1.048 39.758 40.800 0.009 0.000 1.116 82 D HN 0.472 nan 8.370 nan 0.000 0.417 83 S N -0.183 115.527 115.700 0.017 0.000 2.565 83 S HA 0.363 4.833 4.470 0.000 0.000 0.274 83 S C 1.575 176.184 174.600 0.016 0.000 1.309 83 S CA -0.104 58.106 58.200 0.016 0.000 1.043 83 S CB 1.838 65.049 63.200 0.020 0.000 0.939 83 S HN 0.194 nan 8.310 nan 0.000 0.504 84 V N 2.215 122.137 119.914 0.013 0.000 3.406 84 V HA 0.338 4.458 4.120 0.000 0.000 0.263 84 V C 0.587 176.689 176.094 0.013 0.000 1.172 84 V CA 0.401 62.708 62.300 0.012 0.000 1.140 84 V CB -0.926 30.903 31.823 0.009 0.000 0.784 84 V HN 0.653 nan 8.190 nan 0.000 0.467 85 K N 1.506 121.915 120.400 0.014 0.000 2.237 85 K HA 0.571 4.891 4.320 0.000 0.000 0.270 85 K C -0.335 176.277 176.600 0.020 0.000 1.015 85 K CA 0.146 56.441 56.287 0.014 0.000 0.949 85 K CB 1.815 34.322 32.500 0.012 0.000 0.976 85 K HN 0.421 nan 8.250 nan 0.000 0.472 86 V N -1.094 118.831 119.914 0.018 0.000 2.823 86 V HA 0.602 4.722 4.120 0.000 0.000 0.312 86 V C -0.967 175.139 176.094 0.021 0.000 1.072 86 V CA -0.888 61.428 62.300 0.027 0.000 0.937 86 V CB 1.797 33.634 31.823 0.024 0.000 1.013 86 V HN 0.732 nan 8.190 nan 0.000 0.430 87 K N 2.883 123.308 120.400 0.041 0.000 2.371 87 K HA 0.687 5.007 4.320 0.000 0.000 0.251 87 K C -1.500 175.115 176.600 0.025 0.000 0.934 87 K CA -1.006 55.289 56.287 0.014 0.000 0.798 87 K CB 2.134 34.638 32.500 0.006 0.000 1.204 87 K HN 0.876 nan 8.250 nan 0.000 0.427 88 L N 4.622 125.812 121.223 -0.055 0.000 2.281 88 L HA 0.239 4.579 4.340 0.000 0.000 0.285 88 L C -0.921 175.820 176.870 -0.215 0.000 1.074 88 L CA 0.242 55.026 54.840 -0.094 0.000 0.817 88 L CB 0.391 42.397 42.059 -0.089 0.000 1.168 88 L HN 0.613 nan 8.230 nan 0.000 0.434 89 H N 6.740 125.496 119.070 -0.524 0.000 2.761 89 H HA 0.246 4.802 4.556 0.000 0.000 0.284 89 H C -0.415 174.605 175.328 -0.512 0.000 1.105 89 H CA -0.722 54.932 56.048 -0.657 0.000 1.352 89 H CB 0.730 29.703 29.762 -1.315 0.000 1.423 89 H HN 0.561 nan 8.280 nan 0.000 0.464 90 L N 3.183 124.280 121.223 -0.209 0.000 2.453 90 L HA -0.051 4.289 4.340 0.000 0.000 0.272 90 L C 1.230 178.083 176.870 -0.028 0.000 1.182 90 L CA 0.532 55.310 54.840 -0.103 0.000 0.858 90 L CB 0.643 42.652 42.059 -0.083 0.000 1.120 90 L HN 0.638 nan 8.230 nan 0.000 0.474 91 Q N 1.622 121.433 119.800 0.018 0.000 2.288 91 Q HA 0.228 4.568 4.340 0.000 0.000 0.256 91 Q C -0.411 175.615 176.000 0.043 0.000 0.835 91 Q CA 0.140 55.985 55.803 0.070 0.000 0.958 91 Q CB 1.285 30.103 28.738 0.133 0.000 1.125 91 Q HN 0.640 nan 8.270 nan 0.000 0.513 92 Q N -0.434 119.381 119.800 0.024 0.000 2.340 92 Q HA 0.762 5.102 4.340 0.000 0.000 0.276 92 Q C -1.728 174.275 176.000 0.005 0.000 1.048 92 Q CA -0.653 55.161 55.803 0.017 0.000 0.832 92 Q CB 2.813 31.564 28.738 0.021 0.000 1.373 92 Q HN 0.124 nan 8.270 nan 0.000 0.409 93 A N 1.841 124.663 122.820 0.003 0.000 2.589 93 A HA 0.851 5.171 4.320 0.000 0.000 0.296 93 A C -1.730 175.855 177.584 0.001 0.000 1.062 93 A CA -0.860 51.176 52.037 -0.002 0.000 0.686 93 A CB 1.571 20.565 19.000 -0.010 0.000 1.282 93 A HN 0.759 nan 8.150 nan 0.000 0.404 94 R N 0.427 120.928 120.500 0.002 0.000 2.584 94 R HA 0.694 5.034 4.340 0.000 0.000 0.276 94 R C -0.786 175.515 176.300 0.002 0.000 1.046 94 R CA -0.737 55.365 56.100 0.003 0.000 0.906 94 R CB 1.407 31.710 30.300 0.005 0.000 1.215 94 R HN 0.687 nan 8.270 nan 0.000 0.449 95 R N 4.120 124.620 120.500 0.000 0.000 2.205 95 R HA 0.345 4.685 4.340 0.000 0.000 0.342 95 R C -0.631 175.670 176.300 0.001 0.000 1.058 95 R CA -0.424 55.676 56.100 -0.000 0.000 0.904 95 R CB 0.435 30.734 30.300 -0.002 0.000 1.089 95 R HN 0.764 nan 8.270 nan 0.000 0.471 96 I N 3.488 124.059 120.570 0.002 0.000 2.529 96 I HA 0.187 4.357 4.170 0.000 0.000 0.284 96 I C 0.323 176.440 176.117 0.000 0.000 1.082 96 I CA -0.212 61.089 61.300 0.002 0.000 1.406 96 I CB 1.519 39.521 38.000 0.003 0.000 1.405 96 I HN 0.644 nan 8.210 nan 0.000 0.548 97 A N 5.348 128.168 122.820 0.000 0.000 2.267 97 A HA 0.676 4.996 4.320 0.000 0.000 0.315 97 A C 0.337 177.920 177.584 -0.001 0.000 1.297 97 A CA -0.453 51.584 52.037 -0.001 0.000 0.865 97 A CB 0.516 19.516 19.000 -0.000 0.000 1.165 97 A HN 0.855 nan 8.150 nan 0.000 0.513 98 G N 0.000 108.799 108.800 -0.002 0.000 5.446 98 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 98 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925