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 3i1s_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 R N 1.479 121.979 120.500 0.001 0.000 4.141 3 R HA 0.408 4.748 4.340 0.000 0.000 0.281 3 R C -0.458 175.843 176.300 0.002 0.000 1.608 3 R CA -0.406 55.695 56.100 0.001 0.000 1.426 3 R CB 0.492 30.793 30.300 0.001 0.000 1.432 3 R HN -0.016 nan 8.270 nan 0.000 0.708 4 R N 1.016 121.517 120.500 0.002 0.000 2.531 4 R HA 0.123 4.463 4.340 0.000 0.000 0.293 4 R C -1.096 175.207 176.300 0.004 0.000 1.124 4 R CA -0.861 55.241 56.100 0.003 0.000 0.945 4 R CB 1.487 31.789 30.300 0.003 0.000 1.195 4 R HN 0.231 nan 8.270 nan 0.000 0.433 5 V N 5.150 125.067 119.914 0.005 0.000 2.096 5 V HA 0.363 4.483 4.120 0.000 0.000 0.259 5 V C 1.017 177.115 176.094 0.006 0.000 1.420 5 V CA -0.758 61.545 62.300 0.006 0.000 1.336 5 V CB -0.933 30.893 31.823 0.006 0.000 1.394 5 V HN 0.692 nan 8.190 nan 0.000 0.494 6 I N 1.123 121.696 120.570 0.007 0.000 2.692 6 I HA 0.583 4.753 4.170 0.000 0.000 0.284 6 I C 1.318 177.440 176.117 0.009 0.000 1.159 6 I CA 0.424 61.729 61.300 0.007 0.000 1.423 6 I CB 0.975 38.979 38.000 0.007 0.000 1.380 6 I HN 0.392 nan 8.210 nan 0.000 0.580 7 G N 4.491 113.296 108.800 0.009 0.000 2.679 7 G HA2 0.025 3.985 3.960 0.000 0.000 0.214 7 G HA3 0.025 3.985 3.960 0.000 0.000 0.214 7 G C 0.316 175.223 174.900 0.012 0.000 1.315 7 G CA 0.699 45.805 45.100 0.010 0.000 0.836 7 G HN 0.689 nan 8.290 nan 0.000 0.580 8 Q N -1.218 118.589 119.800 0.012 0.000 2.617 8 Q HA 0.197 4.537 4.340 0.000 0.000 0.270 8 Q C -0.374 175.633 176.000 0.012 0.000 0.967 8 Q CA -0.607 55.204 55.803 0.013 0.000 0.887 8 Q CB 1.874 30.621 28.738 0.016 0.000 1.516 8 Q HN 0.698 nan 8.270 nan 0.000 0.395 9 R N 1.039 121.546 120.500 0.013 0.000 2.896 9 R HA 0.548 4.888 4.340 0.000 0.000 0.258 9 R C -0.756 175.552 176.300 0.013 0.000 1.240 9 R CA -0.087 56.020 56.100 0.011 0.000 1.109 9 R CB 0.291 30.598 30.300 0.011 0.000 1.081 9 R HN 0.484 nan 8.270 nan 0.000 0.562 10 K N 0.202 120.609 120.400 0.012 0.000 2.604 10 K HA 0.275 4.595 4.320 0.000 0.000 0.313 10 K C -0.826 175.781 176.600 0.011 0.000 1.206 10 K CA -0.322 55.973 56.287 0.012 0.000 1.059 10 K CB 0.042 32.548 32.500 0.011 0.000 1.363 10 K HN 0.728 nan 8.250 nan 0.000 0.494 11 I N 0.640 121.217 120.570 0.013 0.000 2.577 11 I HA 0.637 4.807 4.170 0.000 0.000 0.305 11 I C -0.004 176.121 176.117 0.013 0.000 0.986 11 I CA -1.430 59.877 61.300 0.011 0.000 1.189 11 I CB 1.033 39.039 38.000 0.010 0.000 1.355 11 I HN 0.519 nan 8.210 nan 0.000 0.476 12 L N 3.801 125.031 121.223 0.011 0.000 2.461 12 L HA 0.577 4.917 4.340 0.000 0.000 0.272 12 L C -2.374 174.507 176.870 0.018 0.000 1.197 12 L CA -1.385 53.462 54.840 0.013 0.000 0.836 12 L CB -1.159 40.905 42.059 0.009 0.000 1.105 12 L HN 0.569 nan 8.230 nan 0.000 0.477 13 P HA -0.017 nan 4.420 nan 0.000 0.291 13 P C -0.287 177.037 177.300 0.040 0.000 1.287 13 P CA -0.380 62.744 63.100 0.039 0.000 0.767 13 P CB 0.379 32.109 31.700 0.050 0.000 1.290 14 D N -0.346 120.094 120.400 0.066 0.000 2.400 14 D HA -0.005 4.635 4.640 0.000 0.000 0.238 14 D C -1.166 175.172 176.300 0.064 0.000 1.157 14 D CA -1.228 52.808 54.000 0.060 0.000 0.889 14 D CB 0.614 41.492 40.800 0.130 0.000 1.199 14 D HN 0.094 nan 8.370 nan 0.000 0.436 15 P HA -0.173 nan 4.420 nan 0.000 0.202 15 P C 1.131 178.475 177.300 0.074 0.000 1.149 15 P CA 1.131 64.249 63.100 0.031 0.000 0.931 15 P CB 0.306 32.002 31.700 -0.006 0.000 0.762 16 K N -1.570 118.907 120.400 0.127 0.000 2.005 16 K HA -0.039 4.282 4.320 0.000 0.000 0.206 16 K C 2.333 179.033 176.600 0.167 0.000 1.044 16 K CA 0.736 57.112 56.287 0.150 0.000 0.942 16 K CB -0.937 31.685 32.500 0.203 0.000 0.727 16 K HN 0.051 nan 8.250 nan 0.000 0.439 17 F N 0.705 120.737 119.950 0.136 0.000 1.982 17 F HA -0.157 4.370 4.527 -0.000 0.000 0.296 17 F C 1.179 177.007 175.800 0.047 0.000 1.199 17 F CA 2.470 60.527 58.000 0.096 0.000 1.174 17 F CB -0.151 38.938 39.000 0.148 0.000 0.963 17 F HN 0.301 nan 8.300 nan 0.000 0.495 18 G N 0.123 109.129 108.800 0.344 0.000 2.334 18 G HA2 0.015 3.975 3.960 0.000 0.000 0.222 18 G HA3 0.015 3.975 3.960 0.000 0.000 0.222 18 G C -0.565 174.509 174.900 0.290 0.000 1.077 18 G CA 0.011 45.204 45.100 0.156 0.000 0.861 18 G HN 0.557 nan 8.290 nan 0.000 0.508 19 S N -0.329 115.600 115.700 0.382 0.000 2.499 19 S HA 0.548 5.018 4.470 0.000 0.000 0.279 19 S C 1.208 175.862 174.600 0.091 0.000 1.219 19 S CA -0.283 58.042 58.200 0.208 0.000 1.062 19 S CB 1.309 64.537 63.200 0.046 0.000 0.978 19 S HN 0.219 nan 8.310 nan 0.000 0.489 20 E N 3.516 123.755 120.200 0.064 0.000 2.102 20 E HA 0.004 4.354 4.350 0.000 0.000 0.190 20 E C 1.736 178.353 176.600 0.028 0.000 0.971 20 E CA 0.850 57.275 56.400 0.042 0.000 0.821 20 E CB -0.182 29.541 29.700 0.039 0.000 0.777 20 E HN 0.653 nan 8.360 nan 0.000 0.460 21 L N 1.154 122.383 121.223 0.009 0.000 1.988 21 L HA -0.120 4.220 4.340 0.000 0.000 0.207 21 L C 2.678 179.542 176.870 -0.010 0.000 1.071 21 L CA 1.125 55.967 54.840 0.004 0.000 0.744 21 L CB -1.001 41.045 42.059 -0.022 0.000 0.893 21 L HN 0.125 nan 8.230 nan 0.000 0.433 22 L N -0.288 120.866 121.223 -0.115 0.000 2.089 22 L HA -0.280 4.060 4.340 0.000 0.000 0.213 22 L C 2.579 179.453 176.870 0.007 0.000 1.079 22 L CA 1.717 56.474 54.840 -0.140 0.000 0.758 22 L CB -0.421 41.499 42.059 -0.231 0.000 0.891 22 L HN 0.257 nan 8.230 nan 0.000 0.433 23 A N 0.209 123.036 122.820 0.011 0.000 1.917 23 A HA -0.308 4.012 4.320 0.000 0.000 0.219 23 A C 2.434 180.041 177.584 0.038 0.000 1.182 23 A CA 2.308 54.359 52.037 0.024 0.000 0.633 23 A CB -0.577 18.440 19.000 0.028 0.000 0.819 23 A HN 0.625 nan 8.150 nan 0.000 0.448 24 K N -2.027 118.408 120.400 0.059 0.000 2.211 24 K HA 0.022 4.342 4.320 0.000 0.000 0.201 24 K C 1.769 178.414 176.600 0.075 0.000 1.052 24 K CA 0.819 57.139 56.287 0.056 0.000 0.973 24 K CB -0.259 32.276 32.500 0.057 0.000 0.766 24 K HN 0.374 nan 8.250 nan 0.000 0.466 25 F N 1.791 121.722 119.950 -0.032 0.000 2.134 25 F HA -0.228 4.299 4.527 0.000 0.000 0.299 25 F C 1.772 177.559 175.800 -0.022 0.000 1.097 25 F CA 1.672 59.660 58.000 -0.020 0.000 1.264 25 F CB -0.212 38.760 39.000 -0.047 0.000 1.001 25 F HN -0.077 nan 8.300 nan 0.000 0.479 26 V N -0.454 119.563 119.914 0.171 0.000 2.380 26 V HA -0.342 3.778 4.120 0.000 0.000 0.251 26 V C 1.855 177.901 176.094 -0.079 0.000 1.063 26 V CA 2.411 64.740 62.300 0.049 0.000 1.055 26 V CB -1.354 30.486 31.823 0.028 0.000 0.657 26 V HN 0.362 nan 8.190 nan 0.000 0.455 27 N N 0.785 119.445 118.700 -0.068 0.000 2.331 27 N HA 0.078 4.818 4.740 0.000 0.000 0.180 27 N C 1.662 177.104 175.510 -0.114 0.000 1.019 27 N CA 1.500 54.507 53.050 -0.072 0.000 0.881 27 N CB -0.392 38.074 38.487 -0.036 0.000 0.972 27 N HN 0.481 nan 8.380 nan 0.000 0.435 28 I N 0.135 120.593 120.570 -0.188 0.000 2.493 28 I HA -0.113 4.057 4.170 0.000 0.000 0.254 28 I C 1.732 177.692 176.117 -0.261 0.000 1.160 28 I CA 0.489 61.660 61.300 -0.216 0.000 1.445 28 I CB -0.807 37.025 38.000 -0.279 0.000 1.086 28 I HN 0.131 nan 8.210 nan 0.000 0.433 29 L N 0.347 121.363 121.223 -0.345 0.000 1.883 29 L HA 0.055 4.395 4.340 0.000 0.000 0.221 29 L C 1.282 178.079 176.870 -0.122 0.000 1.122 29 L CA 1.042 55.741 54.840 -0.233 0.000 1.006 29 L CB -0.311 41.622 42.059 -0.210 0.000 0.960 29 L HN 0.134 nan 8.230 nan 0.000 0.533 30 M N -1.621 117.927 119.600 -0.087 0.000 7.319 30 M HA -0.232 4.248 4.480 0.000 0.000 0.268 30 M C -0.600 175.676 176.300 -0.040 0.000 0.480 30 M CA 1.445 56.712 55.300 -0.054 0.000 1.311 30 M CB -0.476 32.093 32.600 -0.052 0.000 0.421 30 M HN 0.446 nan 8.290 nan 0.000 0.265 31 V N 0.221 120.118 119.914 -0.029 0.000 3.097 31 V HA 0.183 4.303 4.120 0.000 0.000 0.263 31 V C -1.407 174.677 176.094 -0.016 0.000 1.857 31 V CA 0.323 62.611 62.300 -0.021 0.000 0.960 31 V CB 1.874 33.686 31.823 -0.018 0.000 1.360 31 V HN 1.050 nan 8.190 nan 0.000 0.456 32 D N 2.860 123.252 120.400 -0.012 0.000 2.702 32 D HA -0.128 4.512 4.640 0.000 0.000 0.233 32 D C 0.982 177.276 176.300 -0.010 0.000 1.164 32 D CA 2.504 56.498 54.000 -0.010 0.000 0.638 32 D CB -1.221 39.575 40.800 -0.008 0.000 1.041 32 D HN 1.987 nan 8.370 nan 0.000 0.422 33 G N 0.186 108.978 108.800 -0.012 0.000 2.450 33 G HA2 -0.400 3.560 3.960 0.000 0.000 0.302 33 G HA3 -0.400 3.560 3.960 0.000 0.000 0.302 33 G C 0.344 175.236 174.900 -0.013 0.000 0.957 33 G CA 0.772 45.865 45.100 -0.012 0.000 1.005 33 G HN 0.496 nan 8.290 nan 0.000 0.514 34 K N -0.079 120.312 120.400 -0.015 0.000 2.655 34 K HA 0.209 4.529 4.320 0.000 0.000 0.213 34 K C 0.701 177.290 176.600 -0.019 0.000 1.126 34 K CA -0.484 55.794 56.287 -0.014 0.000 1.076 34 K CB 0.573 33.066 32.500 -0.012 0.000 1.644 34 K HN 0.269 nan 8.250 nan 0.000 0.523 35 K N 1.728 122.116 120.400 -0.020 0.000 2.054 35 K HA 0.002 4.322 4.320 0.000 0.000 0.242 35 K C 0.115 176.699 176.600 -0.025 0.000 1.157 35 K CA 0.224 56.497 56.287 -0.025 0.000 1.079 35 K CB 0.068 32.554 32.500 -0.023 0.000 1.331 35 K HN 0.401 nan 8.250 nan 0.000 0.317 36 S N 0.900 116.584 115.700 -0.026 0.000 7.068 36 S HA -0.106 4.364 4.470 0.000 0.000 0.060 36 S C 1.089 175.675 174.600 -0.023 0.000 1.412 36 S CA 0.300 58.484 58.200 -0.026 0.000 1.149 36 S CB -0.384 62.805 63.200 -0.018 0.000 1.418 36 S HN 0.538 nan 8.310 nan 0.000 0.543 37 T N 2.947 117.492 114.554 -0.015 0.000 2.849 37 T HA 0.052 4.402 4.350 0.000 0.000 0.270 37 T C 1.847 176.542 174.700 -0.008 0.000 1.066 37 T CA 1.709 63.804 62.100 -0.008 0.000 1.130 37 T CB -0.725 68.140 68.868 -0.005 0.000 0.864 37 T HN 0.682 nan 8.240 nan 0.000 0.481 38 A N 1.765 124.576 122.820 -0.015 0.000 1.969 38 A HA -0.079 4.241 4.320 0.000 0.000 0.218 38 A C 2.136 179.713 177.584 -0.012 0.000 1.169 38 A CA 1.097 53.126 52.037 -0.014 0.000 0.635 38 A CB -0.392 18.592 19.000 -0.026 0.000 0.810 38 A HN 0.570 nan 8.150 nan 0.000 0.445 39 E N 0.291 120.472 120.200 -0.032 0.000 2.482 39 E HA -0.005 4.345 4.350 0.000 0.000 0.196 39 E C 1.241 177.815 176.600 -0.044 0.000 1.047 39 E CA 0.522 56.885 56.400 -0.062 0.000 0.869 39 E CB -0.014 29.624 29.700 -0.103 0.000 0.836 39 E HN 0.526 nan 8.360 nan 0.000 0.520 40 S N 0.742 116.434 115.700 -0.014 0.000 2.607 40 S HA 0.063 4.533 4.470 0.000 0.000 0.224 40 S C 1.156 175.772 174.600 0.025 0.000 0.969 40 S CA 0.444 58.648 58.200 0.006 0.000 0.927 40 S CB -0.002 63.203 63.200 0.008 0.000 0.772 40 S HN 0.270 nan 8.310 nan 0.000 0.533 41 I N 0.805 121.393 120.570 0.031 0.000 3.424 41 I HA 0.364 4.534 4.170 0.000 0.000 0.339 41 I C -0.717 175.448 176.117 0.079 0.000 1.549 41 I CA -0.191 61.144 61.300 0.059 0.000 1.049 41 I CB 0.356 38.396 38.000 0.067 0.000 1.439 41 I HN -0.074 nan 8.210 nan 0.000 0.500 42 V N -0.335 119.615 119.914 0.061 0.000 3.077 42 V HA 0.310 4.430 4.120 0.000 0.000 0.299 42 V C -0.115 176.087 176.094 0.179 0.000 1.276 42 V CA -0.495 61.854 62.300 0.081 0.000 0.993 42 V CB 2.111 33.928 31.823 -0.010 0.000 1.076 42 V HN 0.443 nan 8.190 nan 0.000 0.434 43 Y N 1.306 121.584 120.300 -0.036 0.000 4.907 43 Y HA -0.330 4.220 4.550 0.000 0.000 0.246 43 Y C 1.521 177.414 175.900 -0.012 0.000 0.968 43 Y CA 0.986 59.069 58.100 -0.029 0.000 1.961 43 Y CB -1.185 37.265 38.460 -0.017 0.000 1.487 43 Y HN 0.754 nan 8.280 nan 0.000 0.575 44 S N -1.663 114.117 115.700 0.135 0.000 2.961 44 S HA 0.340 4.810 4.470 0.000 0.000 0.253 44 S C 1.145 175.781 174.600 0.060 0.000 1.029 44 S CA 0.413 58.660 58.200 0.077 0.000 1.087 44 S CB -0.542 62.701 63.200 0.073 0.000 0.932 44 S HN 0.428 nan 8.310 nan 0.000 0.418 45 A N 0.864 123.725 122.820 0.069 0.000 2.278 45 A HA 0.500 4.820 4.320 0.000 0.000 0.212 45 A C 1.380 179.004 177.584 0.067 0.000 1.213 45 A CA 0.490 52.565 52.037 0.064 0.000 0.840 45 A CB -0.272 18.772 19.000 0.072 0.000 0.866 45 A HN 0.505 nan 8.150 nan 0.000 0.489 46 L N -1.691 119.569 121.223 0.062 0.000 2.817 46 L HA 0.307 4.647 4.340 0.000 0.000 0.248 46 L C 1.337 178.218 176.870 0.018 0.000 1.133 46 L CA 0.630 55.497 54.840 0.045 0.000 0.935 46 L CB 0.209 42.289 42.059 0.034 0.000 1.266 46 L HN 0.178 nan 8.230 nan 0.000 0.535 47 E N -0.743 119.467 120.200 0.017 0.000 2.371 47 E HA 0.056 4.406 4.350 0.000 0.000 0.194 47 E C 0.474 177.077 176.600 0.005 0.000 1.012 47 E CA 0.604 57.004 56.400 0.000 0.000 0.860 47 E CB -0.067 29.634 29.700 0.001 0.000 0.811 47 E HN 0.361 nan 8.360 nan 0.000 0.502 48 T N 1.682 116.245 114.554 0.015 0.000 3.341 48 T HA 0.220 4.570 4.350 0.000 0.000 0.234 48 T C 0.956 175.663 174.700 0.012 0.000 0.890 48 T CA 0.012 62.120 62.100 0.014 0.000 0.952 48 T CB 0.107 68.987 68.868 0.020 0.000 1.146 48 T HN 0.033 nan 8.240 nan 0.000 0.591 49 L N -0.256 120.971 121.223 0.006 0.000 2.325 49 L HA 0.246 4.586 4.340 0.000 0.000 0.266 49 L C 1.979 178.847 176.870 -0.002 0.000 1.134 49 L CA 0.932 55.774 54.840 0.004 0.000 1.406 49 L CB -1.314 40.753 42.059 0.013 0.000 2.633 49 L HN 0.288 nan 8.230 nan 0.000 0.537 50 A N 1.204 124.021 122.820 -0.005 0.000 2.042 50 A HA -0.282 4.038 4.320 0.000 0.000 0.222 50 A C 1.828 179.405 177.584 -0.013 0.000 1.167 50 A CA 2.653 54.682 52.037 -0.014 0.000 0.649 50 A CB -0.418 18.567 19.000 -0.025 0.000 0.809 50 A HN 0.818 nan 8.150 nan 0.000 0.457 51 Q N -1.375 118.419 119.800 -0.010 0.000 2.387 51 Q HA 0.165 4.505 4.340 0.000 0.000 0.212 51 Q C 1.953 177.948 176.000 -0.008 0.000 0.925 51 Q CA 0.052 55.849 55.803 -0.009 0.000 0.901 51 Q CB -0.108 28.626 28.738 -0.008 0.000 1.020 51 Q HN 0.548 nan 8.270 nan 0.000 0.545 52 R N 1.242 121.738 120.500 -0.007 0.000 2.009 52 R HA -0.004 4.336 4.340 0.000 0.000 0.146 52 R C 2.117 178.412 176.300 -0.010 0.000 0.735 52 R CA 1.327 57.422 56.100 -0.007 0.000 1.462 52 R CB -0.888 29.409 30.300 -0.005 0.000 0.579 52 R HN 0.140 nan 8.270 nan 0.000 0.633 53 S N 0.361 116.054 115.700 -0.012 0.000 2.727 53 S HA 0.074 4.544 4.470 0.000 0.000 0.226 53 S C 0.270 174.859 174.600 -0.018 0.000 0.963 53 S CA 0.147 58.337 58.200 -0.016 0.000 0.950 53 S CB -0.500 62.688 63.200 -0.020 0.000 0.779 53 S HN 0.495 nan 8.310 nan 0.000 0.532 54 G N 0.501 109.292 108.800 -0.015 0.000 2.454 54 G HA2 0.598 4.558 3.960 0.000 0.000 0.329 54 G HA3 0.598 4.558 3.960 0.000 0.000 0.329 54 G C -1.236 173.657 174.900 -0.013 0.000 1.177 54 G CA -0.873 44.218 45.100 -0.015 0.000 0.951 54 G HN 0.277 nan 8.290 nan 0.000 0.485 55 K N 0.877 121.269 120.400 -0.012 0.000 2.682 55 K HA 0.620 4.940 4.320 0.000 0.000 0.189 55 K C -0.025 176.570 176.600 -0.009 0.000 1.062 55 K CA -0.385 55.896 56.287 -0.010 0.000 0.997 55 K CB 0.977 33.471 32.500 -0.010 0.000 1.405 55 K HN 0.816 nan 8.250 nan 0.000 0.588 56 S N 0.445 116.139 115.700 -0.011 0.000 3.461 56 S HA -0.155 4.315 4.470 0.000 0.000 0.820 56 S C -0.036 174.556 174.600 -0.013 0.000 1.142 56 S CA -0.153 58.040 58.200 -0.011 0.000 1.078 56 S CB -0.100 63.096 63.200 -0.007 0.000 0.674 56 S HN 0.606 nan 8.310 nan 0.000 0.333 57 E N 1.597 121.785 120.200 -0.020 0.000 2.320 57 E HA 0.211 4.561 4.350 0.000 0.000 0.189 57 E C 1.153 177.744 176.600 -0.014 0.000 1.100 57 E CA 0.372 56.753 56.400 -0.031 0.000 1.009 57 E CB -0.234 29.427 29.700 -0.065 0.000 1.145 57 E HN 0.544 nan 8.360 nan 0.000 0.454 58 L N -1.057 120.166 121.223 -0.000 0.000 2.721 58 L HA 0.031 4.371 4.340 0.000 0.000 0.241 58 L C 0.864 177.740 176.870 0.011 0.000 1.168 58 L CA 1.143 55.990 54.840 0.011 0.000 0.866 58 L CB -1.103 40.962 42.059 0.009 0.000 0.996 58 L HN 0.171 nan 8.230 nan 0.000 0.451 59 E N -2.567 117.633 120.200 0.001 0.000 2.186 59 E HA 0.402 4.752 4.350 0.000 0.000 0.244 59 E C 1.302 177.903 176.600 0.002 0.000 1.089 59 E CA 0.303 56.708 56.400 0.008 0.000 1.667 59 E CB -0.425 29.286 29.700 0.018 0.000 3.574 59 E HN -0.017 nan 8.360 nan 0.000 1.014 60 A N 0.456 123.280 122.820 0.006 0.000 1.691 60 A HA -0.359 3.961 4.320 0.000 0.000 0.227 60 A C 1.422 179.109 177.584 0.170 0.000 0.423 60 A CA 2.133 54.189 52.037 0.032 0.000 1.102 60 A CB -2.221 16.741 19.000 -0.063 0.000 1.455 60 A HN 0.425 nan 8.150 nan 0.000 0.714 61 F N -1.667 118.205 119.950 -0.129 0.000 2.390 61 F HA 0.183 4.710 4.527 -0.000 0.000 0.281 61 F C 2.192 177.929 175.800 -0.104 0.000 1.016 61 F CA 0.646 58.561 58.000 -0.142 0.000 1.286 61 F CB -0.037 38.850 39.000 -0.188 0.000 1.134 61 F HN 0.265 nan 8.300 nan 0.000 0.597 62 E N 0.551 120.815 120.200 0.108 0.000 2.348 62 E HA -0.315 4.035 4.350 0.000 0.000 0.234 62 E C 1.886 178.464 176.600 -0.037 0.000 1.110 62 E CA 2.251 58.666 56.400 0.025 0.000 0.987 62 E CB -1.018 28.694 29.700 0.021 0.000 0.834 62 E HN 0.255 nan 8.360 nan 0.000 0.468 63 V N 0.290 120.172 119.914 -0.052 0.000 2.250 63 V HA -0.385 3.735 4.120 0.000 0.000 0.253 63 V C 2.257 178.278 176.094 -0.121 0.000 1.065 63 V CA 2.422 64.675 62.300 -0.078 0.000 1.039 63 V CB -1.220 30.555 31.823 -0.080 0.000 0.647 63 V HN 0.477 nan 8.190 nan 0.000 0.446 64 A N -0.748 121.950 122.820 -0.203 0.000 1.972 64 A HA -0.131 4.189 4.320 0.000 0.000 0.219 64 A C 2.290 179.753 177.584 -0.201 0.000 1.169 64 A CA 2.014 53.892 52.037 -0.266 0.000 0.635 64 A CB -0.469 18.232 19.000 -0.498 0.000 0.810 64 A HN 0.519 nan 8.150 nan 0.000 0.446 65 L N -1.130 120.008 121.223 -0.141 0.000 2.095 65 L HA -0.081 4.259 4.340 0.000 0.000 0.204 65 L C 2.225 179.058 176.870 -0.063 0.000 1.080 65 L CA 1.549 56.340 54.840 -0.081 0.000 0.759 65 L CB -0.136 41.914 42.059 -0.015 0.000 0.914 65 L HN 0.328 nan 8.230 nan 0.000 0.439 66 E N -0.365 119.803 120.200 -0.053 0.000 2.427 66 E HA -0.078 4.272 4.350 0.000 0.000 0.196 66 E C 1.510 178.080 176.600 -0.051 0.000 1.028 66 E CA 0.606 56.983 56.400 -0.038 0.000 0.864 66 E CB 0.148 29.832 29.700 -0.027 0.000 0.813 66 E HN 0.549 nan 8.360 nan 0.000 0.514 67 N N -0.995 117.659 118.700 -0.076 0.000 2.511 67 N HA -0.001 4.739 4.740 0.000 0.000 0.190 67 N C 0.542 175.995 175.510 -0.096 0.000 1.037 67 N CA 0.401 53.402 53.050 -0.082 0.000 0.895 67 N CB 0.639 39.074 38.487 -0.087 0.000 1.149 67 N HN -0.069 nan 8.380 nan 0.000 0.437 68 V N 2.690 122.527 119.914 -0.127 0.000 3.513 68 V HA 0.036 4.156 4.120 0.000 0.000 0.311 68 V C 0.531 176.539 176.094 -0.144 0.000 1.218 68 V CA 0.203 62.407 62.300 -0.160 0.000 1.266 68 V CB -1.322 30.350 31.823 -0.251 0.000 1.074 68 V HN 0.205 nan 8.190 nan 0.000 0.421 69 R N 3.463 123.917 120.500 -0.076 0.000 2.457 69 R HA 0.093 4.433 4.340 0.000 0.000 0.335 69 R C -2.620 173.705 176.300 0.042 0.000 1.003 69 R CA -1.289 54.797 56.100 -0.023 0.000 1.003 69 R CB -0.004 30.297 30.300 0.003 0.000 0.950 69 R HN 0.184 nan 8.270 nan 0.000 0.428 70 P HA 0.143 nan 4.420 nan 0.000 0.262 70 P C -0.449 176.918 177.300 0.112 0.000 1.620 70 P CA -0.276 62.899 63.100 0.124 0.000 1.089 70 P CB 1.616 33.382 31.700 0.111 0.000 1.601 71 T N 1.310 115.946 114.554 0.137 0.000 3.018 71 T HA 0.135 4.485 4.350 0.000 0.000 0.246 71 T C 0.252 174.977 174.700 0.042 0.000 1.026 71 T CA 0.449 62.599 62.100 0.084 0.000 1.081 71 T CB 0.251 69.173 68.868 0.090 0.000 0.970 71 T HN 0.010 nan 8.240 nan 0.000 0.475 72 V N 2.478 122.402 119.914 0.018 0.000 2.419 72 V HA 0.504 4.624 4.120 0.000 0.000 0.287 72 V C -0.590 175.495 176.094 -0.015 0.000 1.017 72 V CA -1.169 61.096 62.300 -0.060 0.000 0.844 72 V CB 1.347 33.041 31.823 -0.215 0.000 1.011 72 V HN 0.382 nan 8.190 nan 0.000 0.429 73 E N 3.400 123.612 120.200 0.020 0.000 2.231 73 E HA 0.596 4.946 4.350 0.000 0.000 0.277 73 E C 0.010 176.611 176.600 0.003 0.000 0.999 73 E CA -0.632 55.794 56.400 0.042 0.000 0.827 73 E CB 2.075 31.812 29.700 0.062 0.000 1.101 73 E HN 0.640 nan 8.360 nan 0.000 0.393 74 V N 1.498 121.410 119.914 -0.002 0.000 3.441 74 V HA 0.482 4.602 4.120 0.000 0.000 0.300 74 V C -0.123 175.945 176.094 -0.044 0.000 1.091 74 V CA -0.411 61.871 62.300 -0.030 0.000 1.099 74 V CB 0.873 32.676 31.823 -0.033 0.000 1.138 74 V HN 0.770 nan 8.190 nan 0.000 0.471 75 K N 0.453 120.809 120.400 -0.072 0.000 2.598 75 K HA 0.550 4.870 4.320 0.000 0.000 0.271 75 K C -1.189 175.343 176.600 -0.113 0.000 0.947 75 K CA 0.330 56.571 56.287 -0.078 0.000 0.854 75 K CB 1.970 34.430 32.500 -0.067 0.000 1.401 75 K HN 1.307 nan 8.250 nan 0.000 0.415 76 S N 3.204 118.850 115.700 -0.090 0.000 2.718 76 S HA 0.645 5.115 4.470 0.000 0.000 0.294 76 S C -0.843 173.718 174.600 -0.065 0.000 1.157 76 S CA -0.956 57.189 58.200 -0.092 0.000 1.121 76 S CB 0.860 64.021 63.200 -0.065 0.000 1.015 76 S HN 0.451 nan 8.310 nan 0.000 0.479 77 R N 2.733 123.193 120.500 -0.067 0.000 2.521 77 R HA 0.334 4.674 4.340 0.000 0.000 0.295 77 R C -0.400 175.904 176.300 0.007 0.000 1.183 77 R CA -0.369 55.714 56.100 -0.030 0.000 0.957 77 R CB 1.578 31.861 30.300 -0.027 0.000 1.171 77 R HN 0.859 nan 8.270 nan 0.000 0.494 78 R N 1.990 122.487 120.500 -0.004 0.000 2.560 78 R HA 0.461 4.801 4.340 0.000 0.000 0.270 78 R C -0.754 175.483 176.300 -0.105 0.000 1.074 78 R CA -0.171 55.912 56.100 -0.028 0.000 1.140 78 R CB 1.117 31.404 30.300 -0.022 0.000 1.073 78 R HN 0.211 nan 8.270 nan 0.000 0.527 79 V N -1.166 118.602 119.914 -0.244 0.000 2.501 79 V HA 0.548 4.668 4.120 0.000 0.000 0.277 79 V C 0.062 176.013 176.094 -0.238 0.000 1.004 79 V CA -0.182 61.983 62.300 -0.225 0.000 0.862 79 V CB 0.803 32.493 31.823 -0.222 0.000 1.035 79 V HN 1.085 nan 8.190 nan 0.000 0.448 80 G N 2.461 111.177 108.800 -0.141 0.000 2.689 80 G HA2 0.328 4.288 3.960 0.000 0.000 0.273 80 G HA3 0.328 4.288 3.960 0.000 0.000 0.273 80 G C 0.908 175.746 174.900 -0.104 0.000 1.062 80 G CA 0.101 45.136 45.100 -0.109 0.000 1.279 80 G HN 2.869 nan 8.290 nan 0.000 0.547 81 G N -0.635 108.121 108.800 -0.073 0.000 2.372 81 G HA2 0.145 4.105 3.960 0.000 0.000 0.290 81 G HA3 0.145 4.105 3.960 0.000 0.000 0.290 81 G C 0.407 175.274 174.900 -0.054 0.000 0.965 81 G CA 1.121 46.192 45.100 -0.050 0.000 1.263 81 G HN 1.774 nan 8.290 nan 0.000 0.498 82 S N -1.228 114.431 115.700 -0.068 0.000 2.632 82 S HA 0.777 5.247 4.470 0.000 0.000 0.289 82 S C 0.874 175.505 174.600 0.051 0.000 1.115 82 S CA -0.090 58.083 58.200 -0.044 0.000 0.889 82 S CB 1.939 64.965 63.200 -0.290 0.000 1.116 82 S HN 1.028 nan 8.310 nan 0.000 0.486 83 T N -1.783 112.873 114.554 0.171 0.000 3.174 83 T HA 0.317 4.667 4.350 0.000 0.000 0.269 83 T C -0.002 174.831 174.700 0.221 0.000 1.017 83 T CA -0.270 61.923 62.100 0.156 0.000 0.899 83 T CB -0.754 68.195 68.868 0.136 0.000 1.077 83 T HN 0.548 nan 8.240 nan 0.000 0.552 84 Y N 2.322 122.625 120.300 0.005 0.000 2.969 84 Y HA -0.058 4.492 4.550 0.000 0.000 0.339 84 Y C 1.317 177.004 175.900 -0.355 0.000 1.272 84 Y CA -0.225 57.811 58.100 -0.107 0.000 1.577 84 Y CB 0.435 38.849 38.460 -0.077 0.000 1.234 84 Y HN 0.242 nan 8.280 nan 0.000 0.590 85 Q N 3.421 122.738 119.800 -0.806 0.000 2.211 85 Q HA 0.154 4.494 4.340 0.000 0.000 0.301 85 Q C -0.704 174.771 176.000 -0.876 0.000 0.884 85 Q CA -0.253 55.166 55.803 -0.641 0.000 1.115 85 Q CB 0.565 29.120 28.738 -0.305 0.000 1.217 85 Q HN 0.446 nan 8.270 nan 0.000 0.451 86 V N 3.610 123.009 119.914 -0.859 0.000 2.584 86 V HA -0.011 4.109 4.120 0.000 0.000 0.303 86 V C -1.636 174.309 176.094 -0.247 0.000 1.035 86 V CA -0.336 61.635 62.300 -0.548 0.000 1.172 86 V CB -0.480 31.192 31.823 -0.252 0.000 0.896 86 V HN 0.230 nan 8.190 nan 0.000 0.486 87 P HA 0.527 nan 4.420 nan 0.000 0.276 87 P C -0.418 176.858 177.300 -0.040 0.000 1.261 87 P CA -0.108 62.956 63.100 -0.059 0.000 0.800 87 P CB 2.157 33.850 31.700 -0.011 0.000 1.066 88 V N -0.575 119.320 119.914 -0.030 0.000 3.153 88 V HA 0.305 4.425 4.120 0.000 0.000 0.306 88 V C -1.121 174.965 176.094 -0.014 0.000 1.550 88 V CA -0.508 61.781 62.300 -0.018 0.000 1.027 88 V CB 1.894 33.708 31.823 -0.015 0.000 1.071 88 V HN 0.567 nan 8.190 nan 0.000 0.475 89 E N -0.333 119.866 120.200 -0.003 0.000 2.493 89 E HA 0.811 5.161 4.350 0.000 0.000 0.243 89 E C -0.813 175.800 176.600 0.021 0.000 0.875 89 E CA -0.005 56.398 56.400 0.005 0.000 0.872 89 E CB 1.409 31.110 29.700 0.003 0.000 1.476 89 E HN 0.834 nan 8.360 nan 0.000 0.394 90 V N -2.834 117.099 119.914 0.030 0.000 3.087 90 V HA 0.708 4.828 4.120 0.000 0.000 0.311 90 V C -0.541 175.573 176.094 0.034 0.000 1.333 90 V CA -1.057 61.267 62.300 0.040 0.000 1.054 90 V CB 1.651 33.510 31.823 0.060 0.000 1.123 90 V HN 0.504 nan 8.190 nan 0.000 0.473 91 R N -0.710 119.812 120.500 0.037 0.000 2.855 91 R HA 0.496 4.836 4.340 0.000 0.000 0.266 91 R C -2.254 174.067 176.300 0.035 0.000 1.034 91 R CA -1.841 54.277 56.100 0.032 0.000 0.944 91 R CB 2.388 32.704 30.300 0.027 0.000 1.219 91 R HN 0.474 nan 8.270 nan 0.000 0.474 92 P HA -0.274 nan 4.420 nan 0.000 0.219 92 P C 1.281 178.602 177.300 0.035 0.000 1.161 92 P CA 1.367 64.485 63.100 0.031 0.000 0.909 92 P CB 0.077 31.793 31.700 0.027 0.000 0.793 93 V N -0.062 119.873 119.914 0.036 0.000 2.226 93 V HA -0.352 3.768 4.120 0.000 0.000 0.254 93 V C 2.534 178.657 176.094 0.049 0.000 1.065 93 V CA 2.465 64.790 62.300 0.040 0.000 1.039 93 V CB -1.089 30.757 31.823 0.038 0.000 0.653 93 V HN 0.161 nan 8.190 nan 0.000 0.450 94 R N -0.760 119.773 120.500 0.055 0.000 2.075 94 R HA 0.010 4.350 4.340 0.000 0.000 0.226 94 R C 2.402 178.739 176.300 0.062 0.000 1.114 94 R CA 0.649 56.793 56.100 0.074 0.000 0.972 94 R CB -0.431 29.922 30.300 0.088 0.000 0.869 94 R HN 0.424 nan 8.270 nan 0.000 0.437 95 R N 0.729 121.260 120.500 0.051 0.000 2.244 95 R HA -0.130 4.210 4.340 0.000 0.000 0.252 95 R C 1.132 177.443 176.300 0.019 0.000 1.177 95 R CA 1.193 57.316 56.100 0.039 0.000 1.004 95 R CB -0.226 30.095 30.300 0.036 0.000 0.873 95 R HN 0.377 nan 8.270 nan 0.000 0.469 96 N N -0.649 118.066 118.700 0.024 0.000 2.804 96 N HA 0.068 4.808 4.740 0.000 0.000 0.233 96 N C 1.533 177.056 175.510 0.022 0.000 1.020 96 N CA 0.830 53.892 53.050 0.021 0.000 1.164 96 N CB -0.637 37.873 38.487 0.039 0.000 1.571 96 N HN 0.021 nan 8.380 nan 0.000 0.551 97 A N 2.076 124.924 122.820 0.048 0.000 2.084 97 A HA -0.094 4.226 4.320 0.000 0.000 0.221 97 A C 2.253 179.866 177.584 0.048 0.000 1.161 97 A CA 0.949 53.024 52.037 0.063 0.000 0.653 97 A CB -0.863 18.177 19.000 0.067 0.000 0.802 97 A HN 0.238 nan 8.150 nan 0.000 0.457 98 L N -1.064 120.181 121.223 0.036 0.000 1.924 98 L HA -0.272 4.068 4.340 0.000 0.000 0.222 98 L C 3.037 179.729 176.870 -0.296 0.000 1.081 98 L CA 1.417 56.288 54.840 0.053 0.000 0.780 98 L CB -0.933 41.198 42.059 0.119 0.000 0.891 98 L HN 0.468 nan 8.230 nan 0.000 0.434 99 A N 0.762 123.235 122.820 -0.579 0.000 1.906 99 A HA -0.405 3.915 4.320 0.000 0.000 0.236 99 A C 2.198 179.348 177.584 -0.723 0.000 1.793 99 A CA 3.523 55.015 52.037 -0.910 0.000 0.813 99 A CB -1.206 17.521 19.000 -0.456 0.000 0.841 99 A HN 0.644 nan 8.150 nan 0.000 0.491 100 M N -2.110 117.371 119.600 -0.199 0.000 2.192 100 M HA -0.249 4.231 4.480 0.000 0.000 0.256 100 M C 1.864 178.159 176.300 -0.009 0.000 1.076 100 M CA 2.672 57.994 55.300 0.036 0.000 1.075 100 M CB -1.137 31.666 32.600 0.337 0.000 1.368 100 M HN 0.344 nan 8.290 nan 0.000 0.406 101 R N 0.555 121.069 120.500 0.023 0.000 2.185 101 R HA -0.148 4.192 4.340 0.000 0.000 0.247 101 R C 1.469 178.050 176.300 0.469 0.000 1.159 101 R CA 2.373 58.640 56.100 0.279 0.000 0.988 101 R CB -0.290 30.301 30.300 0.485 0.000 0.871 101 R HN 0.785 nan 8.270 nan 0.000 0.458 102 W N -2.217 119.094 121.300 0.017 0.000 2.940 102 W HA 0.349 5.009 4.660 -0.000 0.000 0.297 102 W C 1.345 177.874 176.519 0.018 0.000 1.149 102 W CA -0.838 56.515 57.345 0.013 0.000 1.564 102 W CB -0.783 28.685 29.460 0.013 0.000 1.010 102 W HN -0.034 nan 8.180 nan 0.000 0.578 103 I N 1.680 122.325 120.570 0.124 0.000 2.454 103 I HA -0.250 3.920 4.170 0.000 0.000 0.254 103 I C 2.344 178.518 176.117 0.093 0.000 1.156 103 I CA 1.654 62.998 61.300 0.074 0.000 1.433 103 I CB -0.527 37.501 38.000 0.047 0.000 1.082 103 I HN -0.174 nan 8.210 nan 0.000 0.432 104 V N -1.915 118.055 119.914 0.094 0.000 2.809 104 V HA -0.150 3.970 4.120 0.000 0.000 0.256 104 V C 2.072 178.207 176.094 0.069 0.000 1.080 104 V CA 1.381 63.721 62.300 0.066 0.000 1.102 104 V CB -0.768 31.072 31.823 0.028 0.000 0.705 104 V HN 0.287 nan 8.190 nan 0.000 0.475 105 E N 1.129 121.388 120.200 0.098 0.000 2.401 105 E HA 0.026 4.376 4.350 0.000 0.000 0.199 105 E C 1.824 178.463 176.600 0.065 0.000 1.023 105 E CA 1.191 57.641 56.400 0.083 0.000 0.859 105 E CB -0.219 29.549 29.700 0.113 0.000 0.780 105 E HN 0.789 nan 8.360 nan 0.000 0.523 106 A N -1.066 121.794 122.820 0.066 0.000 2.469 106 A HA 0.583 4.903 4.320 0.000 0.000 0.245 106 A C 1.518 179.127 177.584 0.043 0.000 1.221 106 A CA 0.451 52.517 52.037 0.049 0.000 0.946 106 A CB 0.216 19.243 19.000 0.046 0.000 1.049 106 A HN 0.258 nan 8.150 nan 0.000 0.529 107 A N 1.017 123.866 122.820 0.049 0.000 2.385 107 A HA 0.090 4.410 4.320 0.000 0.000 0.197 107 A C 1.782 179.387 177.584 0.036 0.000 1.531 107 A CA 1.010 53.075 52.037 0.047 0.000 0.620 107 A CB -0.596 18.437 19.000 0.054 0.000 1.090 107 A HN 0.348 nan 8.150 nan 0.000 0.497 108 R N 0.218 120.737 120.500 0.031 0.000 2.249 108 R HA -0.067 4.273 4.340 0.000 0.000 0.230 108 R C 0.323 176.635 176.300 0.021 0.000 1.121 108 R CA 1.100 57.214 56.100 0.024 0.000 0.997 108 R CB -0.290 30.022 30.300 0.019 0.000 0.867 108 R HN 0.397 nan 8.270 nan 0.000 0.465 109 K N 1.126 121.541 120.400 0.024 0.000 3.000 109 K HA 0.050 4.370 4.320 0.000 0.000 0.265 109 K C 0.039 176.652 176.600 0.021 0.000 1.260 109 K CA 0.066 56.366 56.287 0.022 0.000 1.209 109 K CB 0.206 32.721 32.500 0.025 0.000 1.484 109 K HN -0.070 nan 8.250 nan 0.000 0.283 110 R N -1.637 118.874 120.500 0.018 0.000 3.041 110 R HA 0.360 4.700 4.340 0.000 0.000 0.254 110 R C 0.667 176.975 176.300 0.013 0.000 1.244 110 R CA -0.300 55.809 56.100 0.016 0.000 1.023 110 R CB 0.290 30.601 30.300 0.018 0.000 1.332 110 R HN 0.090 nan 8.270 nan 0.000 0.463 111 G N -0.881 107.927 108.800 0.012 0.000 2.833 111 G HA2 0.086 4.046 3.960 0.000 0.000 0.210 111 G HA3 0.086 4.046 3.960 0.000 0.000 0.210 111 G C -0.565 174.341 174.900 0.011 0.000 1.139 111 G CA -0.101 45.005 45.100 0.010 0.000 0.771 111 G HN 0.494 nan 8.290 nan 0.000 0.535 112 D N 1.035 121.443 120.400 0.012 0.000 2.601 112 D HA -0.010 4.630 4.640 0.000 0.000 0.229 112 D C 1.133 177.441 176.300 0.013 0.000 1.140 112 D CA 0.426 54.434 54.000 0.013 0.000 0.862 112 D CB 1.159 41.968 40.800 0.016 0.000 1.192 112 D HN 0.168 nan 8.370 nan 0.000 0.480 113 K N 0.890 121.298 120.400 0.013 0.000 1.965 113 K HA -0.071 4.249 4.320 0.000 0.000 0.220 113 K C 1.005 177.614 176.600 0.014 0.000 1.046 113 K CA 0.835 57.129 56.287 0.012 0.000 0.974 113 K CB -0.117 32.390 32.500 0.011 0.000 0.738 113 K HN 0.232 nan 8.250 nan 0.000 0.444 114 S N -0.208 115.502 115.700 0.016 0.000 2.767 114 S HA 0.209 4.679 4.470 0.000 0.000 0.300 114 S C 1.030 175.645 174.600 0.024 0.000 1.123 114 S CA -0.763 57.449 58.200 0.019 0.000 0.992 114 S CB 1.238 64.450 63.200 0.019 0.000 1.138 114 S HN 0.128 nan 8.310 nan 0.000 0.550 115 M N 1.256 120.873 119.600 0.028 0.000 2.229 115 M HA -0.001 4.479 4.480 0.000 0.000 0.264 115 M C 1.943 178.270 176.300 0.044 0.000 1.063 115 M CA 0.933 56.256 55.300 0.038 0.000 1.114 115 M CB -1.704 30.920 32.600 0.041 0.000 1.387 115 M HN 0.800 nan 8.290 nan 0.000 0.420 116 A N -0.697 122.147 122.820 0.040 0.000 2.277 116 A HA 0.048 4.368 4.320 0.000 0.000 0.208 116 A C 1.636 179.240 177.584 0.033 0.000 1.202 116 A CA 1.005 53.066 52.037 0.040 0.000 0.762 116 A CB -0.561 18.460 19.000 0.035 0.000 0.770 116 A HN 0.456 nan 8.150 nan 0.000 0.487 117 L N -3.138 118.104 121.223 0.031 0.000 2.885 117 L HA 0.232 4.572 4.340 0.000 0.000 0.251 117 L C 2.091 178.976 176.870 0.025 0.000 1.071 117 L CA 0.387 55.242 54.840 0.024 0.000 0.956 117 L CB -0.273 41.798 42.059 0.019 0.000 1.483 117 L HN 0.101 nan 8.230 nan 0.000 0.525 118 R N 0.391 120.909 120.500 0.029 0.000 2.061 118 R HA -0.041 4.299 4.340 0.000 0.000 0.230 118 R C 2.156 178.478 176.300 0.036 0.000 1.140 118 R CA 1.947 58.066 56.100 0.030 0.000 0.940 118 R CB -0.466 29.853 30.300 0.031 0.000 0.839 118 R HN 0.246 nan 8.270 nan 0.000 0.429 119 L N -0.098 121.155 121.223 0.051 0.000 2.121 119 L HA 0.172 4.512 4.340 0.000 0.000 0.200 119 L C 2.333 179.235 176.870 0.054 0.000 1.077 119 L CA 1.339 56.218 54.840 0.065 0.000 0.766 119 L CB -0.449 41.675 42.059 0.108 0.000 0.931 119 L HN 0.158 nan 8.230 nan 0.000 0.452 120 A N 0.830 123.685 122.820 0.057 0.000 1.837 120 A HA -0.240 4.080 4.320 0.000 0.000 0.216 120 A C 1.511 179.111 177.584 0.025 0.000 1.210 120 A CA 2.024 54.089 52.037 0.047 0.000 0.632 120 A CB -1.171 17.857 19.000 0.047 0.000 0.843 120 A HN 0.621 nan 8.150 nan 0.000 0.448 121 N N 0.290 119.003 118.700 0.022 0.000 2.581 121 N HA 0.020 4.760 4.740 0.000 0.000 0.230 121 N C 0.743 176.258 175.510 0.008 0.000 1.310 121 N CA 0.695 53.753 53.050 0.012 0.000 0.886 121 N CB 0.327 38.822 38.487 0.012 0.000 1.205 121 N HN 0.706 nan 8.380 nan 0.000 0.488 122 E N -0.541 119.663 120.200 0.007 0.000 2.646 122 E HA 0.029 4.379 4.350 0.000 0.000 0.207 122 E C 1.132 177.724 176.600 -0.014 0.000 0.922 122 E CA -0.195 56.205 56.400 0.001 0.000 1.482 122 E CB 0.026 29.732 29.700 0.010 0.000 1.509 122 E HN 0.072 nan 8.360 nan 0.000 0.831 123 L N 2.482 123.695 121.223 -0.017 0.000 2.353 123 L HA -0.068 4.272 4.340 0.000 0.000 0.220 123 L C 2.131 178.956 176.870 -0.074 0.000 1.133 123 L CA 2.043 56.851 54.840 -0.054 0.000 0.798 123 L CB -1.041 40.989 42.059 -0.049 0.000 0.922 123 L HN 0.179 nan 8.230 nan 0.000 0.445 124 S N -1.694 113.978 115.700 -0.046 0.000 2.462 124 S HA -0.202 4.268 4.470 0.000 0.000 0.243 124 S C 1.368 175.936 174.600 -0.053 0.000 1.003 124 S CA 1.083 59.255 58.200 -0.046 0.000 0.970 124 S CB -0.482 62.702 63.200 -0.028 0.000 0.762 124 S HN 0.445 nan 8.310 nan 0.000 0.510 125 D N 1.770 122.138 120.400 -0.053 0.000 2.384 125 D HA 0.053 4.693 4.640 0.000 0.000 0.222 125 D C 1.981 178.236 176.300 -0.076 0.000 0.976 125 D CA 0.936 54.904 54.000 -0.052 0.000 0.915 125 D CB -0.227 40.550 40.800 -0.040 0.000 0.896 125 D HN 0.656 nan 8.370 nan 0.000 0.523 126 A N 0.979 123.735 122.820 -0.106 0.000 1.873 126 A HA -0.003 4.317 4.320 0.000 0.000 0.215 126 A C 2.247 179.773 177.584 -0.098 0.000 1.186 126 A CA 1.882 53.837 52.037 -0.136 0.000 0.616 126 A CB -0.253 18.631 19.000 -0.194 0.000 0.823 126 A HN 0.264 nan 8.150 nan 0.000 0.442 127 A N 0.350 123.124 122.820 -0.076 0.000 1.884 127 A HA 0.027 4.347 4.320 0.000 0.000 0.212 127 A C 1.966 179.523 177.584 -0.045 0.000 1.265 127 A CA 1.107 53.110 52.037 -0.056 0.000 0.626 127 A CB -0.665 18.307 19.000 -0.046 0.000 0.943 127 A HN 0.631 nan 8.150 nan 0.000 0.466 128 E N -0.490 119.687 120.200 -0.039 0.000 2.160 128 E HA -0.273 4.077 4.350 0.000 0.000 0.195 128 E C 0.127 176.709 176.600 -0.030 0.000 0.991 128 E CA 1.329 57.711 56.400 -0.030 0.000 0.810 128 E CB -0.470 29.215 29.700 -0.025 0.000 0.742 128 E HN 0.483 nan 8.360 nan 0.000 0.466 129 N N 0.370 119.048 118.700 -0.036 0.000 2.900 129 N HA -0.147 4.593 4.740 0.000 0.000 0.240 129 N C -0.745 174.752 175.510 -0.022 0.000 0.953 129 N CA 1.442 54.472 53.050 -0.033 0.000 0.950 129 N CB -1.236 37.231 38.487 -0.033 0.000 1.102 129 N HN 0.330 nan 8.380 nan 0.000 0.593 130 K N 1.914 122.303 120.400 -0.019 0.000 2.034 130 K HA 0.377 4.697 4.320 0.000 0.000 0.225 130 K C 1.219 177.814 176.600 -0.007 0.000 1.190 130 K CA 0.894 57.174 56.287 -0.012 0.000 1.152 130 K CB -0.404 32.089 32.500 -0.011 0.000 1.300 130 K HN 0.522 nan 8.250 nan 0.000 0.268 131 G N 0.290 109.088 108.800 -0.003 0.000 2.361 131 G HA2 -0.151 3.809 3.960 0.000 0.000 0.331 131 G HA3 -0.151 3.809 3.960 0.000 0.000 0.331 131 G C -0.914 173.993 174.900 0.011 0.000 1.324 131 G CA -1.121 43.981 45.100 0.004 0.000 0.984 131 G HN 0.126 nan 8.290 nan 0.000 0.586 132 T N 1.076 115.641 114.554 0.019 0.000 2.784 132 T HA 0.524 4.874 4.350 0.000 0.000 0.291 132 T C 1.096 175.821 174.700 0.042 0.000 0.942 132 T CA 1.877 63.998 62.100 0.035 0.000 1.161 132 T CB 0.614 69.505 68.868 0.038 0.000 0.885 132 T HN 2.171 nan 8.240 nan 0.000 0.534 133 A N 2.690 125.544 122.820 0.056 0.000 2.410 133 A HA 0.197 4.517 4.320 0.000 0.000 0.220 133 A C 1.027 178.635 177.584 0.040 0.000 2.887 133 A CA 0.215 52.279 52.037 0.045 0.000 1.569 133 A CB -0.570 18.430 19.000 0.000 0.000 0.172 133 A HN 1.065 nan 8.150 nan 0.000 0.550 134 V N -3.198 116.753 119.914 0.062 0.000 3.157 134 V HA 0.323 4.443 4.120 0.000 0.000 0.253 134 V C 1.583 177.730 176.094 0.088 0.000 1.637 134 V CA 1.336 63.668 62.300 0.054 0.000 1.058 134 V CB -0.411 31.412 31.823 0.000 0.000 0.917 134 V HN 0.230 nan 8.190 nan 0.000 0.417 135 K N 1.528 121.974 120.400 0.077 0.000 2.034 135 K HA -0.303 4.017 4.320 0.000 0.000 0.214 135 K C 2.192 178.845 176.600 0.088 0.000 1.051 135 K CA 2.660 58.985 56.287 0.064 0.000 0.931 135 K CB -0.173 32.355 32.500 0.047 0.000 0.715 135 K HN 0.447 nan 8.250 nan 0.000 0.446 136 K N 1.107 121.586 120.400 0.131 0.000 2.009 136 K HA -0.144 4.176 4.320 0.000 0.000 0.210 136 K C 2.115 178.842 176.600 0.211 0.000 1.049 136 K CA 1.566 57.916 56.287 0.105 0.000 0.929 136 K CB -0.371 32.154 32.500 0.042 0.000 0.714 136 K HN 0.024 nan 8.250 nan 0.000 0.440 137 R N 0.541 121.304 120.500 0.439 0.000 2.159 137 R HA -0.115 4.225 4.340 0.000 0.000 0.237 137 R C 1.392 177.813 176.300 0.202 0.000 1.131 137 R CA 1.497 57.869 56.100 0.453 0.000 0.982 137 R CB -0.106 30.363 30.300 0.281 0.000 0.868 137 R HN 0.305 nan 8.270 nan 0.000 0.453 138 E N 0.059 120.321 120.200 0.102 0.000 2.250 138 E HA -0.077 4.273 4.350 0.000 0.000 0.192 138 E C 1.355 178.008 176.600 0.089 0.000 0.986 138 E CA 0.323 56.738 56.400 0.025 0.000 0.849 138 E CB -0.135 29.557 29.700 -0.014 0.000 0.797 138 E HN 0.284 nan 8.360 nan 0.000 0.482 139 D N 0.405 120.857 120.400 0.088 0.000 2.263 139 D HA -0.092 4.548 4.640 0.000 0.000 0.208 139 D C 1.772 178.118 176.300 0.076 0.000 0.971 139 D CA 0.381 54.419 54.000 0.063 0.000 0.867 139 D CB 0.502 41.320 40.800 0.030 0.000 0.929 139 D HN -0.002 nan 8.370 nan 0.000 0.492 140 V N 0.144 120.131 119.914 0.123 0.000 2.379 140 V HA -0.134 3.986 4.120 0.000 0.000 0.243 140 V C 2.027 178.209 176.094 0.146 0.000 1.035 140 V CA 0.937 63.308 62.300 0.118 0.000 1.035 140 V CB -0.502 31.407 31.823 0.143 0.000 0.673 140 V HN 0.341 nan 8.190 nan 0.000 0.457 141 H N 0.001 119.101 119.070 0.049 0.000 2.554 141 H HA -0.112 4.444 4.556 0.000 0.000 0.290 141 H C 2.186 177.534 175.328 0.032 0.000 1.058 141 H CA 0.665 56.737 56.048 0.041 0.000 1.224 141 H CB 0.304 30.091 29.762 0.040 0.000 1.359 141 H HN 0.346 nan 8.280 nan 0.000 0.589 142 R N 0.453 121.031 120.500 0.130 0.000 2.036 142 R HA 0.019 4.359 4.340 0.000 0.000 0.216 142 R C 2.246 178.579 176.300 0.056 0.000 1.241 142 R CA 0.417 56.564 56.100 0.078 0.000 0.964 142 R CB -0.784 29.552 30.300 0.061 0.000 0.828 142 R HN 0.272 nan 8.270 nan 0.000 0.468 143 M N 1.219 120.847 119.600 0.048 0.000 2.703 143 M HA -0.092 4.388 4.480 0.000 0.000 0.253 143 M C 1.854 178.185 176.300 0.052 0.000 1.060 143 M CA 1.160 56.489 55.300 0.049 0.000 1.059 143 M CB -0.351 32.266 32.600 0.028 0.000 1.399 143 M HN 0.256 nan 8.290 nan 0.000 0.526 144 A N 0.231 123.070 122.820 0.032 0.000 2.070 144 A HA 0.001 4.321 4.320 0.000 0.000 0.221 144 A C 1.912 179.509 177.584 0.021 0.000 1.603 144 A CA 0.742 52.786 52.037 0.012 0.000 0.639 144 A CB -0.555 18.418 19.000 -0.045 0.000 1.235 144 A HN 0.257 nan 8.150 nan 0.000 0.518 145 E N 0.523 120.722 120.200 -0.003 0.000 2.031 145 E HA -0.066 4.284 4.350 0.000 0.000 0.193 145 E C 1.835 178.446 176.600 0.018 0.000 0.994 145 E CA 1.793 58.196 56.400 0.004 0.000 0.800 145 E CB -0.564 29.137 29.700 0.002 0.000 0.752 145 E HN 0.454 nan 8.360 nan 0.000 0.447 146 A N -0.212 122.625 122.820 0.027 0.000 2.259 146 A HA -0.086 4.234 4.320 0.000 0.000 0.212 146 A C 0.644 178.241 177.584 0.022 0.000 1.178 146 A CA 1.149 53.200 52.037 0.023 0.000 0.734 146 A CB -0.584 18.434 19.000 0.031 0.000 0.774 146 A HN 0.262 nan 8.150 nan 0.000 0.481 147 N N -0.770 117.957 118.700 0.045 0.000 2.827 147 N HA 0.241 4.981 4.740 0.000 0.000 0.240 147 N C -0.734 174.884 175.510 0.181 0.000 1.352 147 N CA -0.303 52.797 53.050 0.084 0.000 0.760 147 N CB 0.522 39.094 38.487 0.142 0.000 1.426 147 N HN 0.108 nan 8.380 nan 0.000 0.561 148 K N 0.895 121.339 120.400 0.073 0.000 2.826 148 K HA 0.539 4.859 4.320 0.000 0.000 0.206 148 K C -0.330 176.234 176.600 -0.060 0.000 1.116 148 K CA -0.407 55.971 56.287 0.153 0.000 1.045 148 K CB 0.378 32.927 32.500 0.082 0.000 0.758 148 K HN 0.212 nan 8.250 nan 0.000 0.465 149 A N 1.077 123.554 122.820 -0.572 0.000 3.056 149 A HA 0.567 4.887 4.320 0.000 0.000 0.274 149 A C -0.522 176.226 177.584 -1.395 0.000 1.661 149 A CA -0.321 51.233 52.037 -0.805 0.000 1.363 149 A CB -1.054 17.536 19.000 -0.683 0.000 1.139 149 A HN 0.467 nan 8.150 nan 0.000 0.598 150 F N -0.565 119.251 119.950 -0.223 0.000 2.706 150 F HA 0.417 4.944 4.527 -0.000 0.000 0.370 150 F C 0.989 176.728 175.800 -0.103 0.000 0.828 150 F CA 0.318 58.103 58.000 -0.358 0.000 1.028 150 F CB -0.067 38.611 39.000 -0.536 0.000 0.981 150 F HN 0.451 nan 8.300 nan 0.000 0.617 151 A N 0.000 122.892 122.820 0.120 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.094 52.037 0.095 0.000 0.836 151 A CB 0.000 19.061 19.000 0.101 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486