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 1ql3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADPAAGEKVF GKCKACHKLD GNDGVGPHLN GVVGRTVAGV DGFNYSDPMK DATA SEQUENCE AHGGDWTPEA LQEFLTNPKA VVKGTKMAFA GLPKIEDRAN LIAYLEGQQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 D N 0.790 121.209 120.400 0.033 0.000 2.473 3 D HA 0.493 5.137 4.640 0.006 0.000 0.226 3 D C -1.793 174.535 176.300 0.046 0.000 1.089 3 D CA -1.908 52.110 54.000 0.031 0.000 0.883 3 D CB 1.682 42.494 40.800 0.020 0.000 1.029 3 D HN 0.039 nan 8.370 nan 0.000 0.517 4 P HA -0.093 nan 4.420 nan 0.000 0.216 4 P C 1.015 178.368 177.300 0.088 0.000 1.150 4 P CA 1.102 64.277 63.100 0.124 0.000 0.837 4 P CB 0.307 32.079 31.700 0.119 0.000 0.786 5 A N 0.017 122.859 122.820 0.037 0.000 1.898 5 A HA -0.070 4.254 4.320 0.006 0.000 0.216 5 A C 2.314 179.865 177.584 -0.054 0.000 1.181 5 A CA 1.992 54.024 52.037 -0.009 0.000 0.620 5 A CB -1.550 17.450 19.000 0.001 0.000 0.819 5 A HN 0.198 nan 8.150 nan 0.000 0.442 6 A N -0.536 122.266 122.820 -0.030 0.000 1.929 6 A HA 0.196 4.520 4.320 0.006 0.000 0.216 6 A C 2.372 179.917 177.584 -0.064 0.000 1.176 6 A CA 1.693 53.708 52.037 -0.037 0.000 0.628 6 A CB -1.276 17.718 19.000 -0.010 0.000 0.816 6 A HN 0.700 nan 8.150 nan 0.000 0.444 7 G N -0.371 108.400 108.800 -0.049 0.000 2.422 7 G HA2 -0.265 3.699 3.960 0.006 0.000 0.218 7 G HA3 -0.265 3.699 3.960 0.006 0.000 0.218 7 G C 1.425 176.128 174.900 -0.329 0.000 1.146 7 G CA 1.108 46.176 45.100 -0.052 0.000 0.769 7 G HN 0.677 nan 8.290 nan 0.000 0.547 8 E N 0.515 120.331 120.200 -0.640 0.000 2.085 8 E HA -0.168 4.186 4.350 0.006 0.000 0.194 8 E C 2.353 178.692 176.600 -0.435 0.000 0.994 8 E CA 1.190 56.931 56.400 -1.099 0.000 0.801 8 E CB -0.087 29.195 29.700 -0.695 0.000 0.743 8 E HN 0.426 nan 8.360 nan 0.000 0.453 9 K N -0.035 120.228 120.400 -0.228 0.000 2.057 9 K HA -0.096 4.228 4.320 0.006 0.000 0.206 9 K C 2.174 178.732 176.600 -0.070 0.000 1.050 9 K CA 1.336 57.558 56.287 -0.108 0.000 0.935 9 K CB -0.033 32.424 32.500 -0.072 0.000 0.715 9 K HN 0.055 nan 8.250 nan 0.000 0.439 10 V N 1.174 121.050 119.914 -0.063 0.000 2.490 10 V HA -0.225 3.899 4.120 0.006 0.000 0.250 10 V C 1.884 177.963 176.094 -0.024 0.000 1.061 10 V CA 1.487 63.772 62.300 -0.024 0.000 1.064 10 V CB -0.550 31.275 31.823 0.003 0.000 0.670 10 V HN 0.227 nan 8.190 nan 0.000 0.461 11 F N 1.929 121.779 119.950 -0.166 0.000 2.408 11 F HA -0.018 4.512 4.527 0.006 0.000 0.300 11 F C 2.092 177.834 175.800 -0.096 0.000 1.090 11 F CA 1.050 58.979 58.000 -0.120 0.000 1.427 11 F CB -0.386 38.562 39.000 -0.087 0.000 1.070 11 F HN 0.184 nan 8.300 nan 0.000 0.549 12 G N 0.064 108.823 108.800 -0.068 0.000 2.479 12 G HA2 -0.276 3.688 3.960 0.006 0.000 0.220 12 G HA3 -0.276 3.688 3.960 0.006 0.000 0.220 12 G C 1.607 176.400 174.900 -0.178 0.000 1.115 12 G CA 0.539 45.583 45.100 -0.094 0.000 0.757 12 G HN 0.346 nan 8.290 nan 0.000 0.560 13 K N -0.593 119.678 120.400 -0.214 0.000 2.487 13 K HA 0.130 4.454 4.320 0.006 0.000 0.192 13 K C 1.344 177.676 176.600 -0.447 0.000 1.027 13 K CA 0.204 56.361 56.287 -0.217 0.000 1.054 13 K CB 0.121 32.566 32.500 -0.093 0.000 0.824 13 K HN 0.391 nan 8.250 nan 0.000 0.510 14 C N 0.126 119.043 119.300 -0.638 0.000 3.123 14 C HA 0.069 4.533 4.460 0.006 0.000 0.399 14 C C 1.987 176.614 174.990 -0.604 0.000 1.320 14 C CA -0.523 58.049 59.018 -0.744 0.000 1.949 14 C CB -0.035 27.001 27.740 -1.173 0.000 2.692 14 C HN 0.465 nan 8.230 nan 0.000 0.623 15 K N 2.677 122.705 120.400 -0.619 0.000 2.360 15 K HA -0.042 4.282 4.320 0.006 0.000 0.201 15 K C 1.807 178.343 176.600 -0.107 0.000 1.046 15 K CA 1.706 57.851 56.287 -0.236 0.000 0.940 15 K CB -0.302 32.172 32.500 -0.043 0.000 0.748 15 K HN 0.376 nan 8.250 nan 0.000 0.465 16 A N 0.733 123.472 122.820 -0.136 0.000 2.067 16 A HA -0.066 4.258 4.320 0.006 0.000 0.219 16 A C 1.833 179.359 177.584 -0.096 0.000 1.158 16 A CA 1.250 53.236 52.037 -0.086 0.000 0.661 16 A CB -0.348 18.607 19.000 -0.076 0.000 0.801 16 A HN 0.590 nan 8.150 nan 0.000 0.452 17 C N -2.009 117.198 119.300 -0.154 0.000 3.757 17 C HA 0.377 4.840 4.460 0.006 0.000 0.358 17 C C 0.382 175.158 174.990 -0.357 0.000 1.484 17 C CA -0.659 58.209 59.018 -0.251 0.000 1.862 17 C CB -0.685 26.845 27.740 -0.349 0.000 2.654 17 C HN 0.549 nan 8.230 nan 0.000 0.699 18 H N 0.841 119.865 119.070 -0.076 0.000 2.747 18 H HA 0.511 5.072 4.556 0.007 0.000 0.371 18 H C -0.795 174.617 175.328 0.140 0.000 1.161 18 H CA -0.075 55.976 56.048 0.005 0.000 1.167 18 H CB 1.618 31.374 29.762 -0.010 0.000 1.732 18 H HN 0.213 nan 8.280 nan 0.000 0.544 19 K N 1.526 122.114 120.400 0.313 0.000 2.340 19 K HA 0.430 4.754 4.320 0.006 0.000 0.244 19 K C 0.236 176.966 176.600 0.217 0.000 0.973 19 K CA -0.757 55.687 56.287 0.261 0.000 0.828 19 K CB 2.165 34.758 32.500 0.156 0.000 1.226 19 K HN 0.328 nan 8.250 nan 0.000 0.437 20 L N 1.509 122.795 121.223 0.104 0.000 2.965 20 L HA 0.104 4.448 4.340 0.006 0.000 0.254 20 L C 0.332 177.193 176.870 -0.015 0.000 1.220 20 L CA 0.051 54.881 54.840 -0.016 0.000 1.023 20 L CB 0.142 42.084 42.059 -0.196 0.000 1.355 20 L HN 0.640 nan 8.230 nan 0.000 0.545 21 D N -1.128 119.282 120.400 0.016 0.000 2.462 21 D HA 0.159 4.803 4.640 0.006 0.000 0.221 21 D C 1.328 177.591 176.300 -0.062 0.000 1.173 21 D CA 0.388 54.377 54.000 -0.018 0.000 0.831 21 D CB 0.707 41.507 40.800 -0.001 0.000 1.001 21 D HN 0.145 nan 8.370 nan 0.000 0.499 22 G N 0.308 109.047 108.800 -0.102 0.000 2.225 22 G HA2 -0.302 3.662 3.960 0.006 0.000 0.254 22 G HA3 -0.302 3.662 3.960 0.006 0.000 0.254 22 G C -0.005 174.743 174.900 -0.254 0.000 0.988 22 G CA -0.066 44.812 45.100 -0.371 0.000 0.625 22 G HN 0.496 nan 8.290 nan 0.000 0.527 23 N N 1.664 120.343 118.700 -0.034 0.000 2.529 23 N HA 0.472 5.216 4.740 0.006 0.000 0.278 23 N C -0.940 174.646 175.510 0.127 0.000 1.146 23 N CA -0.362 52.710 53.050 0.036 0.000 0.980 23 N CB 0.779 39.289 38.487 0.038 0.000 1.124 23 N HN 0.161 nan 8.380 nan 0.000 0.458 24 D N 0.323 120.811 120.400 0.147 0.000 2.193 24 D HA 0.464 5.107 4.640 0.006 0.000 0.249 24 D C 0.497 176.883 176.300 0.143 0.000 1.034 24 D CA -0.245 53.864 54.000 0.181 0.000 0.902 24 D CB 1.982 42.948 40.800 0.276 0.000 1.182 24 D HN 0.611 nan 8.370 nan 0.000 0.436 25 G N -0.455 108.426 108.800 0.133 0.000 3.433 25 G HA2 0.183 4.147 3.960 0.006 0.000 0.173 25 G HA3 0.183 4.147 3.960 0.006 0.000 0.173 25 G C 0.907 175.879 174.900 0.120 0.000 1.196 25 G CA -0.176 44.980 45.100 0.092 0.000 1.062 25 G HN 0.308 nan 8.290 nan 0.000 0.699 26 V N 1.338 121.265 119.914 0.022 0.000 2.332 26 V HA 0.138 4.262 4.120 0.006 0.000 0.248 26 V C 1.722 177.862 176.094 0.076 0.000 1.055 26 V CA 2.077 64.388 62.300 0.018 0.000 1.038 26 V CB -0.873 30.913 31.823 -0.061 0.000 0.651 26 V HN 0.752 nan 8.190 nan 0.000 0.450 27 G N -0.513 108.169 108.800 -0.197 0.000 2.568 27 G HA2 0.616 4.580 3.960 0.006 0.000 0.313 27 G HA3 0.616 4.580 3.960 0.006 0.000 0.313 27 G C -2.977 171.610 174.900 -0.522 0.000 1.227 27 G CA -1.332 43.492 45.100 -0.460 0.000 0.979 27 G HN 0.130 nan 8.290 nan 0.000 0.486 28 P HA 0.089 nan 4.420 nan 0.000 0.274 28 P C -0.088 177.127 177.300 -0.142 0.000 1.237 28 P CA -0.226 62.448 63.100 -0.709 0.000 0.793 28 P CB 0.508 31.633 31.700 -0.959 0.000 0.977 29 H N 1.463 120.512 119.070 -0.035 0.000 2.972 29 H HA 0.062 4.622 4.556 0.006 0.000 0.343 29 H C 0.286 175.617 175.328 0.005 0.000 1.054 29 H CA 0.012 56.080 56.048 0.033 0.000 1.412 29 H CB 0.379 30.153 29.762 0.020 0.000 1.385 29 H HN 0.357 nan 8.280 nan 0.000 0.600 30 L N 1.721 122.965 121.223 0.035 0.000 2.616 30 L HA 0.001 4.345 4.340 0.006 0.000 0.229 30 L C 0.710 177.545 176.870 -0.058 0.000 1.110 30 L CA -0.271 54.511 54.840 -0.096 0.000 0.884 30 L CB -0.154 41.832 42.059 -0.122 0.000 1.115 30 L HN 0.647 nan 8.230 nan 0.000 0.481 31 N N 1.429 120.154 118.700 0.042 0.000 2.447 31 N HA 0.004 4.747 4.740 0.006 0.000 0.263 31 N C 0.933 176.474 175.510 0.051 0.000 1.226 31 N CA 1.012 54.060 53.050 -0.003 0.000 0.906 31 N CB 1.134 39.620 38.487 -0.001 0.000 1.060 31 N HN 0.203 nan 8.380 nan 0.000 0.468 32 G N 0.587 109.375 108.800 -0.020 0.000 2.143 32 G HA2 -0.312 3.652 3.960 0.006 0.000 0.249 32 G HA3 -0.312 3.652 3.960 0.006 0.000 0.249 32 G C 0.522 175.424 174.900 0.005 0.000 0.981 32 G CA 0.179 45.281 45.100 0.005 0.000 0.665 32 G HN 0.610 nan 8.290 nan 0.000 0.528 33 V N 0.126 120.019 119.914 -0.035 0.000 2.667 33 V HA 0.090 4.214 4.120 0.006 0.000 0.252 33 V C 1.780 177.899 176.094 0.043 0.000 1.065 33 V CA 1.601 63.883 62.300 -0.029 0.000 1.083 33 V CB 0.053 31.785 31.823 -0.151 0.000 0.692 33 V HN 0.459 nan 8.190 nan 0.000 0.468 34 V N 2.109 122.034 119.914 0.017 0.000 2.485 34 V HA 0.460 4.583 4.120 0.006 0.000 0.287 34 V C 1.562 177.699 176.094 0.072 0.000 1.022 34 V CA 0.962 63.295 62.300 0.056 0.000 1.067 34 V CB -0.416 31.418 31.823 0.019 0.000 0.967 34 V HN 0.727 nan 8.190 nan 0.000 0.479 35 G N 4.078 112.945 108.800 0.111 0.000 2.179 35 G HA2 -0.298 3.666 3.960 0.006 0.000 0.260 35 G HA3 -0.298 3.666 3.960 0.006 0.000 0.260 35 G C 0.489 175.425 174.900 0.060 0.000 0.977 35 G CA 0.407 45.550 45.100 0.070 0.000 0.641 35 G HN 0.729 nan 8.290 nan 0.000 0.533 36 R N 1.041 121.603 120.500 0.103 0.000 2.543 36 R HA 0.440 4.784 4.340 0.006 0.000 0.277 36 R C 0.371 176.696 176.300 0.041 0.000 1.074 36 R CA 0.222 56.373 56.100 0.086 0.000 1.076 36 R CB 0.177 30.548 30.300 0.118 0.000 0.993 36 R HN 0.115 nan 8.270 nan 0.000 0.459 37 T N 3.320 117.867 114.554 -0.011 0.000 2.866 37 T HA -0.006 4.348 4.350 0.006 0.000 0.293 37 T C -0.004 174.607 174.700 -0.149 0.000 1.005 37 T CA -0.185 61.860 62.100 -0.091 0.000 1.162 37 T CB 0.382 69.214 68.868 -0.061 0.000 0.968 37 T HN 0.279 nan 8.240 nan 0.000 0.530 38 V N 3.782 123.483 119.914 -0.355 0.000 2.540 38 V HA 0.304 4.428 4.120 0.006 0.000 0.297 38 V C 1.141 177.032 176.094 -0.338 0.000 1.024 38 V CA 0.608 62.618 62.300 -0.482 0.000 1.105 38 V CB -0.194 31.182 31.823 -0.745 0.000 0.938 38 V HN 1.255 nan 8.190 nan 0.000 0.482 39 A N 4.120 126.679 122.820 -0.435 0.000 2.872 39 A HA -0.144 4.180 4.320 0.006 0.000 0.273 39 A C 1.559 178.828 177.584 -0.525 0.000 1.442 39 A CA 0.859 52.231 52.037 -1.109 0.000 0.801 39 A CB -1.745 16.768 19.000 -0.812 0.000 1.031 39 A HN 1.540 nan 8.150 nan 0.000 0.582 40 G N -1.356 107.351 108.800 -0.155 0.000 3.088 40 G HA2 0.406 4.370 3.960 0.006 0.000 0.217 40 G HA3 0.406 4.370 3.960 0.006 0.000 0.217 40 G C 0.419 175.413 174.900 0.156 0.000 1.159 40 G CA 0.693 45.800 45.100 0.012 0.000 0.760 40 G HN 0.968 nan 8.290 nan 0.000 0.550 41 V N 2.303 122.413 119.914 0.326 0.000 2.405 41 V HA 0.108 4.231 4.120 0.006 0.000 0.264 41 V C -0.150 176.159 176.094 0.358 0.000 1.048 41 V CA -0.998 61.493 62.300 0.318 0.000 0.966 41 V CB 0.867 32.826 31.823 0.228 0.000 1.015 41 V HN 0.172 nan 8.190 nan 0.000 0.477 42 D N 4.137 124.682 120.400 0.241 0.000 2.493 42 D HA 0.269 4.912 4.640 0.006 0.000 0.240 42 D C 1.197 177.612 176.300 0.192 0.000 1.142 42 D CA 1.773 55.890 54.000 0.195 0.000 0.872 42 D CB 1.426 42.306 40.800 0.132 0.000 1.173 42 D HN 0.889 nan 8.370 nan 0.000 0.467 43 G N 3.117 112.016 108.800 0.165 0.000 2.284 43 G HA2 -0.295 3.669 3.960 0.006 0.000 0.230 43 G HA3 -0.295 3.669 3.960 0.006 0.000 0.230 43 G C 0.375 175.327 174.900 0.086 0.000 1.021 43 G CA -0.032 45.136 45.100 0.112 0.000 0.619 43 G HN 0.509 nan 8.290 nan 0.000 0.510 44 F N 2.385 122.334 119.950 -0.002 0.000 2.443 44 F HA 0.614 5.146 4.527 0.007 0.000 0.353 44 F C 0.524 176.215 175.800 -0.182 0.000 1.101 44 F CA -0.714 57.182 58.000 -0.172 0.000 1.226 44 F CB 0.818 39.574 39.000 -0.407 0.000 1.140 44 F HN 0.075 nan 8.300 nan 0.000 0.557 45 N N 5.629 123.721 118.700 -1.012 0.000 2.663 45 N HA 0.083 4.827 4.740 0.006 0.000 0.250 45 N C -1.386 173.842 175.510 -0.470 0.000 1.129 45 N CA -0.050 52.669 53.050 -0.553 0.000 0.995 45 N CB -0.463 37.767 38.487 -0.428 0.000 1.324 45 N HN 0.432 nan 8.380 nan 0.000 0.512 46 Y N 0.467 120.778 120.300 0.020 0.000 2.314 46 Y HA 0.128 4.682 4.550 0.006 0.000 0.334 46 Y C 1.573 177.536 175.900 0.104 0.000 1.266 46 Y CA -0.425 57.801 58.100 0.210 0.000 1.391 46 Y CB 0.592 39.204 38.460 0.253 0.000 1.306 46 Y HN 0.393 nan 8.280 nan 0.000 0.558 47 S N 0.161 116.051 115.700 0.318 0.000 2.589 47 S HA 0.008 4.482 4.470 0.006 0.000 0.265 47 S C 0.532 175.234 174.600 0.170 0.000 1.342 47 S CA -0.563 57.754 58.200 0.193 0.000 1.005 47 S CB 0.729 64.041 63.200 0.187 0.000 0.909 47 S HN 0.666 nan 8.310 nan 0.000 0.555 48 D N 1.878 122.347 120.400 0.115 0.000 2.117 48 D HA 0.012 4.656 4.640 0.006 0.000 0.197 48 D C -0.645 175.707 176.300 0.086 0.000 0.987 48 D CA 1.215 55.267 54.000 0.088 0.000 0.829 48 D CB -1.898 38.940 40.800 0.063 0.000 0.961 48 D HN 0.472 nan 8.370 nan 0.000 0.460 49 P HA -0.114 nan 4.420 nan 0.000 0.216 49 P C 1.595 178.964 177.300 0.115 0.000 1.150 49 P CA 1.003 64.167 63.100 0.106 0.000 0.837 49 P CB 0.023 31.797 31.700 0.123 0.000 0.786 50 M N -0.164 119.513 119.600 0.129 0.000 2.117 50 M HA -0.139 4.345 4.480 0.006 0.000 0.262 50 M C 1.616 177.908 176.300 -0.012 0.000 1.065 50 M CA 1.888 57.239 55.300 0.085 0.000 1.114 50 M CB -0.822 31.888 32.600 0.183 0.000 1.361 50 M HN -0.259 nan 8.290 nan 0.000 0.408 51 K N -0.696 119.707 120.400 0.004 0.000 2.280 51 K HA -0.014 4.310 4.320 0.006 0.000 0.202 51 K C 1.645 178.225 176.600 -0.033 0.000 1.047 51 K CA 1.142 57.401 56.287 -0.046 0.000 0.942 51 K CB -0.233 32.278 32.500 0.019 0.000 0.739 51 K HN 0.441 nan 8.250 nan 0.000 0.457 52 A N 0.347 123.169 122.820 0.003 0.000 2.195 52 A HA -0.050 4.274 4.320 0.006 0.000 0.210 52 A C 1.737 179.303 177.584 -0.030 0.000 1.165 52 A CA 0.242 52.273 52.037 -0.010 0.000 0.806 52 A CB -0.399 18.605 19.000 0.007 0.000 0.847 52 A HN 0.267 nan 8.150 nan 0.000 0.482 53 H N 0.642 119.649 119.070 -0.104 0.000 2.290 53 H HA 0.072 4.632 4.556 0.006 0.000 0.298 53 H C 1.317 176.538 175.328 -0.180 0.000 1.087 53 H CA 2.036 57.999 56.048 -0.141 0.000 1.291 53 H CB -0.226 29.421 29.762 -0.192 0.000 1.369 53 H HN 0.628 nan 8.280 nan 0.000 0.492 54 G N -1.155 107.568 108.800 -0.127 0.000 2.796 54 G HA2 0.124 4.088 3.960 0.006 0.000 0.571 54 G HA3 0.124 4.088 3.960 0.006 0.000 0.571 54 G C 0.316 175.096 174.900 -0.200 0.000 1.370 54 G CA 0.390 45.384 45.100 -0.176 0.000 0.856 54 G HN 1.186 nan 8.290 nan 0.000 0.538 55 G N -0.708 107.978 108.800 -0.190 0.000 2.750 55 G HA2 0.286 4.250 3.960 0.006 0.000 0.228 55 G HA3 0.286 4.250 3.960 0.006 0.000 0.228 55 G C -0.439 174.305 174.900 -0.259 0.000 1.367 55 G CA 0.744 45.726 45.100 -0.196 0.000 0.871 55 G HN 1.537 nan 8.290 nan 0.000 0.560 56 D N -1.059 119.195 120.400 -0.243 0.000 2.414 56 D HA 0.432 5.076 4.640 0.006 0.000 0.241 56 D C -0.312 175.805 176.300 -0.304 0.000 1.008 56 D CA -0.448 53.405 54.000 -0.245 0.000 1.001 56 D CB 0.890 41.634 40.800 -0.094 0.000 1.277 56 D HN 0.477 nan 8.370 nan 0.000 0.538 57 W N 1.804 123.069 121.300 -0.057 0.000 1.438 57 W HA 0.136 4.798 4.660 0.004 0.000 0.455 57 W C 0.837 177.338 176.519 -0.030 0.000 0.656 57 W CA -0.501 56.805 57.345 -0.064 0.000 2.049 57 W CB -0.232 29.173 29.460 -0.092 0.000 1.683 57 W HN 0.164 nan 8.180 nan 0.000 0.228 58 T N -1.542 113.111 114.554 0.166 0.000 2.856 58 T HA 0.057 4.411 4.350 0.006 0.000 0.306 58 T C -1.503 173.290 174.700 0.157 0.000 1.062 58 T CA -1.140 61.032 62.100 0.120 0.000 1.083 58 T CB 1.232 70.140 68.868 0.067 0.000 0.984 58 T HN -0.026 nan 8.240 nan 0.000 0.542 59 P HA -0.132 nan 4.420 nan 0.000 0.216 59 P C 1.546 178.917 177.300 0.118 0.000 1.153 59 P CA 1.191 64.352 63.100 0.101 0.000 0.858 59 P CB 0.084 31.825 31.700 0.068 0.000 0.789 60 E N -0.163 120.102 120.200 0.108 0.000 2.047 60 E HA -0.146 4.207 4.350 0.006 0.000 0.191 60 E C 1.951 178.648 176.600 0.161 0.000 0.987 60 E CA 1.611 58.078 56.400 0.111 0.000 0.799 60 E CB -1.185 28.565 29.700 0.083 0.000 0.752 60 E HN 0.042 nan 8.360 nan 0.000 0.449 61 A N 0.661 123.596 122.820 0.192 0.000 1.908 61 A HA -0.157 4.167 4.320 0.006 0.000 0.218 61 A C 2.393 180.250 177.584 0.455 0.000 1.181 61 A CA 1.569 53.773 52.037 0.279 0.000 0.627 61 A CB -0.861 18.257 19.000 0.197 0.000 0.818 61 A HN 0.359 nan 8.150 nan 0.000 0.445 62 L N -0.471 121.003 121.223 0.418 0.000 2.017 62 L HA -0.289 4.054 4.340 0.006 0.000 0.208 62 L C 3.036 180.035 176.870 0.214 0.000 1.073 62 L CA 1.931 56.937 54.840 0.277 0.000 0.745 62 L CB -0.592 41.548 42.059 0.136 0.000 0.894 62 L HN 0.743 nan 8.230 nan 0.000 0.432 63 Q N 0.065 119.968 119.800 0.172 0.000 2.124 63 Q HA -0.224 4.120 4.340 0.006 0.000 0.202 63 Q C 1.747 177.832 176.000 0.142 0.000 0.977 63 Q CA 1.763 57.644 55.803 0.129 0.000 0.850 63 Q CB -0.403 28.394 28.738 0.098 0.000 0.901 63 Q HN 0.445 nan 8.270 nan 0.000 0.429 64 E N -0.269 120.041 120.200 0.184 0.000 2.072 64 E HA -0.136 4.218 4.350 0.006 0.000 0.191 64 E C 1.661 178.395 176.600 0.223 0.000 0.985 64 E CA 1.047 57.556 56.400 0.180 0.000 0.801 64 E CB -0.262 29.553 29.700 0.191 0.000 0.750 64 E HN 0.418 nan 8.360 nan 0.000 0.452 65 F N 1.532 121.564 119.950 0.137 0.000 2.134 65 F HA -0.136 4.394 4.527 0.005 0.000 0.299 65 F C 1.843 177.687 175.800 0.072 0.000 1.097 65 F CA 1.207 59.278 58.000 0.118 0.000 1.264 65 F CB -0.079 38.998 39.000 0.128 0.000 1.001 65 F HN -0.090 nan 8.300 nan 0.000 0.479 66 L N -0.685 120.543 121.223 0.008 0.000 2.376 66 L HA -0.137 4.206 4.340 0.006 0.000 0.219 66 L C 2.074 178.944 176.870 0.000 0.000 1.133 66 L CA 1.245 56.061 54.840 -0.040 0.000 0.816 66 L CB -0.969 41.118 42.059 0.046 0.000 0.933 66 L HN 0.141 nan 8.230 nan 0.000 0.449 67 T N -1.101 113.450 114.554 -0.005 0.000 2.851 67 T HA -0.051 4.303 4.350 0.006 0.000 0.262 67 T C 0.961 175.610 174.700 -0.085 0.000 1.043 67 T CA 0.905 62.991 62.100 -0.023 0.000 1.140 67 T CB -0.032 68.842 68.868 0.011 0.000 0.872 67 T HN 0.092 nan 8.240 nan 0.000 0.446 68 N N 0.342 118.989 118.700 -0.088 0.000 2.827 68 N HA 0.234 4.978 4.740 0.006 0.000 0.240 68 N C -2.720 172.719 175.510 -0.117 0.000 1.352 68 N CA -1.476 51.511 53.050 -0.104 0.000 0.760 68 N CB 1.656 40.119 38.487 -0.039 0.000 1.426 68 N HN -0.137 nan 8.380 nan 0.000 0.561 69 P HA -0.136 nan 4.420 nan 0.000 0.216 69 P C 0.804 178.134 177.300 0.049 0.000 1.157 69 P CA 1.596 64.442 63.100 -0.423 0.000 0.880 69 P CB 0.469 31.859 31.700 -0.518 0.000 0.791 70 K N -1.302 119.117 120.400 0.033 0.000 2.439 70 K HA 0.077 4.401 4.320 0.006 0.000 0.197 70 K C 1.921 178.583 176.600 0.103 0.000 1.041 70 K CA 0.823 57.166 56.287 0.093 0.000 0.970 70 K CB -0.262 32.271 32.500 0.055 0.000 0.773 70 K HN 0.061 nan 8.250 nan 0.000 0.479 71 A N 0.273 123.147 122.820 0.090 0.000 1.975 71 A HA -0.018 4.305 4.320 0.006 0.000 0.215 71 A C 2.112 179.788 177.584 0.152 0.000 1.170 71 A CA 0.723 52.818 52.037 0.096 0.000 0.656 71 A CB -0.028 19.012 19.000 0.066 0.000 0.821 71 A HN 0.044 nan 8.150 nan 0.000 0.449 72 V N -0.630 119.417 119.914 0.222 0.000 2.446 72 V HA -0.027 4.097 4.120 0.006 0.000 0.244 72 V C 0.632 176.898 176.094 0.286 0.000 1.039 72 V CA 1.255 63.731 62.300 0.294 0.000 1.045 72 V CB 0.116 32.196 31.823 0.428 0.000 0.681 72 V HN 0.208 nan 8.190 nan 0.000 0.459 73 V N 1.577 121.677 119.914 0.309 0.000 2.276 73 V HA 0.275 4.399 4.120 0.006 0.000 0.268 73 V C 0.019 176.246 176.094 0.223 0.000 1.032 73 V CA -0.839 61.612 62.300 0.252 0.000 0.810 73 V CB 0.945 32.904 31.823 0.226 0.000 1.060 73 V HN 0.324 nan 8.190 nan 0.000 0.446 74 K N 2.696 123.200 120.400 0.174 0.000 2.447 74 K HA 0.394 4.718 4.320 0.006 0.000 0.281 74 K C 1.238 177.912 176.600 0.123 0.000 1.031 74 K CA 1.234 57.599 56.287 0.130 0.000 1.019 74 K CB 0.299 32.859 32.500 0.099 0.000 0.918 74 K HN 0.966 nan 8.250 nan 0.000 0.476 75 G N 2.312 111.179 108.800 0.113 0.000 2.175 75 G HA2 -0.268 3.695 3.960 0.006 0.000 0.244 75 G HA3 -0.268 3.695 3.960 0.006 0.000 0.244 75 G C 0.274 175.253 174.900 0.131 0.000 0.982 75 G CA 0.296 45.459 45.100 0.105 0.000 0.641 75 G HN 0.758 nan 8.290 nan 0.000 0.527 76 T N 0.499 115.156 114.554 0.171 0.000 2.906 76 T HA 0.361 4.715 4.350 0.006 0.000 0.320 76 T C 1.781 176.589 174.700 0.180 0.000 1.088 76 T CA 1.177 63.406 62.100 0.215 0.000 1.120 76 T CB 0.406 69.464 68.868 0.317 0.000 1.000 76 T HN 0.650 nan 8.240 nan 0.000 0.550 77 K N 3.759 124.274 120.400 0.192 0.000 2.404 77 K HA 0.169 4.493 4.320 0.006 0.000 0.194 77 K C 0.898 177.588 176.600 0.151 0.000 1.023 77 K CA -0.122 56.255 56.287 0.149 0.000 1.094 77 K CB -0.056 32.522 32.500 0.131 0.000 0.841 77 K HN 0.597 nan 8.250 nan 0.000 0.523 78 M N 2.235 121.954 119.600 0.197 0.000 2.220 78 M HA 0.172 4.656 4.480 0.006 0.000 0.343 78 M C -0.600 175.780 176.300 0.134 0.000 1.470 78 M CA -0.025 55.385 55.300 0.182 0.000 1.161 78 M CB 0.816 33.581 32.600 0.275 0.000 1.737 78 M HN 0.221 nan 8.290 nan 0.000 0.464 79 A N 6.973 129.857 122.820 0.107 0.000 3.094 79 A HA 0.383 4.707 4.320 0.006 0.000 0.288 79 A C -1.095 176.567 177.584 0.130 0.000 1.519 79 A CA -0.457 51.630 52.037 0.084 0.000 1.227 79 A CB -0.570 18.462 19.000 0.055 0.000 1.175 79 A HN 0.876 nan 8.150 nan 0.000 0.568 80 F N 1.389 121.302 119.950 -0.062 0.000 2.518 80 F HA 0.531 5.061 4.527 0.005 0.000 0.323 80 F C 0.915 176.651 175.800 -0.105 0.000 1.129 80 F CA -0.460 57.487 58.000 -0.089 0.000 0.920 80 F CB 1.780 40.712 39.000 -0.114 0.000 1.160 80 F HN 0.361 nan 8.300 nan 0.000 0.440 81 A N 4.149 126.544 122.820 -0.708 0.000 1.933 81 A HA 0.414 4.738 4.320 0.006 0.000 0.218 81 A C 1.158 178.299 177.584 -0.738 0.000 1.175 81 A CA 1.361 53.040 52.037 -0.596 0.000 0.628 81 A CB -1.146 17.591 19.000 -0.439 0.000 0.814 81 A HN 1.805 nan 8.150 nan 0.000 0.444 82 G N -2.778 105.170 108.800 -1.420 0.000 2.362 82 G HA2 0.226 4.190 3.960 0.006 0.000 0.656 82 G HA3 0.226 4.190 3.960 0.006 0.000 0.656 82 G C -0.975 173.656 174.900 -0.449 0.000 1.376 82 G CA -0.583 44.064 45.100 -0.755 0.000 0.971 82 G HN 0.606 nan 8.290 nan 0.000 0.636 83 L N 2.216 123.403 121.223 -0.059 0.000 2.301 83 L HA 0.371 4.715 4.340 0.006 0.000 0.278 83 L C -0.995 175.870 176.870 -0.008 0.000 1.022 83 L CA -1.949 52.911 54.840 0.035 0.000 0.854 83 L CB 2.099 44.239 42.059 0.135 0.000 1.226 83 L HN 0.496 nan 8.230 nan 0.000 0.429 84 P HA -0.101 nan 4.420 nan 0.000 0.223 84 P C -0.050 177.247 177.300 -0.004 0.000 1.151 84 P CA 0.849 63.933 63.100 -0.026 0.000 0.787 84 P CB 0.321 31.997 31.700 -0.039 0.000 0.788 85 K N 0.218 120.621 120.400 0.005 0.000 2.276 85 K HA 0.140 4.464 4.320 0.006 0.000 0.285 85 K C 1.047 177.660 176.600 0.021 0.000 1.062 85 K CA -0.524 55.770 56.287 0.012 0.000 0.918 85 K CB 1.250 33.756 32.500 0.011 0.000 1.055 85 K HN -0.144 nan 8.250 nan 0.000 0.477 86 I N 3.980 124.563 120.570 0.021 0.000 2.264 86 I HA -0.289 3.884 4.170 0.006 0.000 0.248 86 I C 2.260 178.395 176.117 0.030 0.000 1.111 86 I CA 1.732 63.049 61.300 0.028 0.000 1.382 86 I CB -0.130 37.886 38.000 0.026 0.000 1.060 86 I HN 0.711 nan 8.210 nan 0.000 0.418 87 E N -0.039 120.176 120.200 0.024 0.000 2.077 87 E HA -0.278 4.076 4.350 0.006 0.000 0.193 87 E C 1.501 178.118 176.600 0.028 0.000 0.989 87 E CA 1.797 58.211 56.400 0.024 0.000 0.800 87 E CB -0.882 28.829 29.700 0.018 0.000 0.746 87 E HN 0.484 nan 8.360 nan 0.000 0.452 88 D N 1.252 121.668 120.400 0.028 0.000 2.117 88 D HA -0.091 4.553 4.640 0.006 0.000 0.197 88 D C 2.216 178.542 176.300 0.044 0.000 0.987 88 D CA 1.120 55.139 54.000 0.033 0.000 0.829 88 D CB -0.249 40.572 40.800 0.035 0.000 0.961 88 D HN 0.254 nan 8.370 nan 0.000 0.460 89 R N 0.653 121.182 120.500 0.048 0.000 2.075 89 R HA 0.022 4.366 4.340 0.006 0.000 0.232 89 R C 2.270 178.604 176.300 0.057 0.000 1.126 89 R CA 1.147 57.281 56.100 0.056 0.000 0.963 89 R CB -0.292 30.043 30.300 0.058 0.000 0.858 89 R HN 0.097 nan 8.270 nan 0.000 0.435 90 A N 1.953 124.802 122.820 0.049 0.000 1.877 90 A HA -0.181 4.143 4.320 0.006 0.000 0.216 90 A C 1.788 179.404 177.584 0.052 0.000 1.186 90 A CA 1.493 53.558 52.037 0.048 0.000 0.620 90 A CB -0.439 18.584 19.000 0.039 0.000 0.822 90 A HN 0.238 nan 8.150 nan 0.000 0.443 91 N N -0.174 118.556 118.700 0.049 0.000 2.120 91 N HA -0.130 4.614 4.740 0.006 0.000 0.188 91 N C 1.585 177.148 175.510 0.088 0.000 1.024 91 N CA 1.452 54.535 53.050 0.055 0.000 0.852 91 N CB -0.617 37.891 38.487 0.035 0.000 1.003 91 N HN 0.411 nan 8.380 nan 0.000 0.424 92 L N 1.327 122.604 121.223 0.090 0.000 2.017 92 L HA -0.002 4.342 4.340 0.006 0.000 0.208 92 L C 1.939 178.901 176.870 0.154 0.000 1.073 92 L CA 1.292 56.218 54.840 0.144 0.000 0.745 92 L CB -0.567 41.561 42.059 0.115 0.000 0.894 92 L HN 0.093 nan 8.230 nan 0.000 0.432 93 I N -0.424 120.201 120.570 0.092 0.000 2.286 93 I HA -0.294 3.879 4.170 0.006 0.000 0.248 93 I C 2.581 178.729 176.117 0.051 0.000 1.115 93 I CA 1.140 62.477 61.300 0.061 0.000 1.392 93 I CB -0.654 37.377 38.000 0.052 0.000 1.065 93 I HN 0.373 nan 8.210 nan 0.000 0.418 94 A N 0.255 123.115 122.820 0.067 0.000 1.902 94 A HA -0.290 4.034 4.320 0.006 0.000 0.217 94 A C 2.302 179.925 177.584 0.064 0.000 1.181 94 A CA 1.661 53.731 52.037 0.055 0.000 0.623 94 A CB -1.020 18.016 19.000 0.060 0.000 0.818 94 A HN 0.529 nan 8.150 nan 0.000 0.443 95 Y N 0.603 120.886 120.300 -0.028 0.000 2.145 95 Y HA -0.169 4.384 4.550 0.005 0.000 0.286 95 Y C 1.937 177.782 175.900 -0.091 0.000 1.145 95 Y CA 1.817 59.883 58.100 -0.057 0.000 1.148 95 Y CB -0.437 37.991 38.460 -0.053 0.000 0.981 95 Y HN 0.212 nan 8.280 nan 0.000 0.507 96 L N -0.014 121.103 121.223 -0.176 0.000 2.083 96 L HA -0.219 4.125 4.340 0.006 0.000 0.209 96 L C 2.360 179.097 176.870 -0.222 0.000 1.083 96 L CA 1.790 56.461 54.840 -0.283 0.000 0.752 96 L CB -0.586 41.401 42.059 -0.120 0.000 0.899 96 L HN 0.267 nan 8.230 nan 0.000 0.433 97 E N -0.025 120.102 120.200 -0.121 0.000 2.153 97 E HA -0.172 4.181 4.350 0.006 0.000 0.194 97 E C 2.180 178.713 176.600 -0.112 0.000 0.988 97 E CA 0.963 57.312 56.400 -0.086 0.000 0.811 97 E CB -0.241 29.437 29.700 -0.036 0.000 0.746 97 E HN 0.562 nan 8.360 nan 0.000 0.466 98 G N 0.483 109.193 108.800 -0.150 0.000 2.484 98 G HA2 -0.196 3.768 3.960 0.006 0.000 0.218 98 G HA3 -0.196 3.768 3.960 0.006 0.000 0.218 98 G C 1.326 176.108 174.900 -0.197 0.000 1.130 98 G CA 0.235 45.246 45.100 -0.147 0.000 0.784 98 G HN 0.076 nan 8.290 nan 0.000 0.543 99 Q N 0.011 119.636 119.800 -0.292 0.000 2.222 99 Q HA 0.218 4.561 4.340 0.006 0.000 0.206 99 Q C 0.882 176.777 176.000 -0.175 0.000 0.877 99 Q CA -0.190 55.444 55.803 -0.281 0.000 0.958 99 Q CB 0.436 28.906 28.738 -0.448 0.000 1.075 99 Q HN 0.501 nan 8.270 nan 0.000 0.483 100 Q N 0.000 119.724 119.800 -0.127 0.000 2.315 100 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 100 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 100 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481