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 1vr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVTTTSGIQ GKEIIEYIDI VNGEAIMGAN IVRDLFASVR DVVGGRAGSY DATA SEQUENCE ESKLKEARDI AMDEMKELAK QKGANAIVGV DVDYEVVRDG MLMVAVSGTA DATA SEQUENCE VRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 I N 3.858 124.420 120.570 -0.013 0.000 2.379 2 I HA 0.254 4.424 4.170 0.001 0.000 0.290 2 I C -0.191 175.919 176.117 -0.011 0.000 1.063 2 I CA -0.461 60.833 61.300 -0.011 0.000 1.351 2 I CB 0.793 38.785 38.000 -0.014 0.000 1.410 2 I HN 0.269 nan 8.210 nan 0.000 0.505 3 V N 5.522 125.432 119.914 -0.007 0.000 2.398 3 V HA 0.503 4.624 4.120 0.001 0.000 0.286 3 V C 0.107 176.199 176.094 -0.003 0.000 1.026 3 V CA -0.296 62.001 62.300 -0.005 0.000 0.868 3 V CB 1.621 33.441 31.823 -0.004 0.000 0.982 3 V HN 0.784 nan 8.190 nan 0.000 0.443 4 T N 1.712 116.265 114.554 -0.001 0.000 2.956 4 T HA 0.319 4.670 4.350 0.001 0.000 0.312 4 T C 0.830 175.533 174.700 0.005 0.000 1.151 4 T CA 0.259 62.360 62.100 0.002 0.000 1.024 4 T CB 1.808 70.677 68.868 0.002 0.000 1.140 4 T HN 0.876 nan 8.240 nan 0.000 0.473 5 T N 0.409 114.967 114.554 0.006 0.000 3.118 5 T HA 0.146 4.496 4.350 0.001 0.000 0.260 5 T C 1.149 175.856 174.700 0.011 0.000 1.139 5 T CA 0.715 62.820 62.100 0.008 0.000 1.085 5 T CB -0.664 68.209 68.868 0.008 0.000 0.934 5 T HN 0.806 nan 8.240 nan 0.000 0.518 6 T N -0.277 114.284 114.554 0.012 0.000 2.849 6 T HA 0.380 4.730 4.350 0.001 0.000 0.284 6 T C 0.546 175.259 174.700 0.022 0.000 1.004 6 T CA -0.728 61.381 62.100 0.015 0.000 1.021 6 T CB 1.251 70.126 68.868 0.013 0.000 1.013 6 T HN 0.005 nan 8.240 nan 0.000 0.527 7 S N 1.120 116.836 115.700 0.027 0.000 2.582 7 S HA 0.574 5.045 4.470 0.001 0.000 0.249 7 S C 0.521 175.152 174.600 0.051 0.000 1.072 7 S CA -0.204 58.021 58.200 0.042 0.000 1.115 7 S CB -0.720 62.502 63.200 0.037 0.000 0.790 7 S HN 1.242 nan 8.310 nan 0.000 0.459 8 G N 0.831 109.653 108.800 0.038 0.000 2.340 8 G HA2 0.286 4.247 3.960 0.001 0.000 0.300 8 G HA3 0.286 4.247 3.960 0.001 0.000 0.300 8 G C -1.662 173.245 174.900 0.011 0.000 1.488 8 G CA -0.931 44.188 45.100 0.032 0.000 0.878 8 G HN 0.156 nan 8.290 nan 0.000 0.618 9 I N 1.811 122.381 120.570 0.000 0.000 2.412 9 I HA 0.230 4.400 4.170 0.001 0.000 0.279 9 I C 0.684 176.799 176.117 -0.004 0.000 1.063 9 I CA -0.406 60.890 61.300 -0.007 0.000 1.193 9 I CB 0.930 38.918 38.000 -0.020 0.000 1.370 9 I HN 0.523 nan 8.210 nan 0.000 0.479 10 Q N 3.678 123.478 119.800 0.001 0.000 2.308 10 Q HA 0.056 4.396 4.340 0.001 0.000 0.313 10 Q C 1.288 177.287 176.000 -0.002 0.000 1.075 10 Q CA 1.352 57.156 55.803 0.001 0.000 0.995 10 Q CB 0.593 29.333 28.738 0.002 0.000 1.107 10 Q HN 1.015 nan 8.270 nan 0.000 0.380 11 G N 2.683 111.482 108.800 -0.002 0.000 2.258 11 G HA2 -0.204 3.756 3.960 0.001 0.000 0.233 11 G HA3 -0.204 3.756 3.960 0.001 0.000 0.233 11 G C -0.211 174.685 174.900 -0.007 0.000 1.006 11 G CA -0.203 44.895 45.100 -0.004 0.000 0.620 11 G HN 0.445 nan 8.290 nan 0.000 0.511 12 K N 1.764 122.158 120.400 -0.010 0.000 2.502 12 K HA 0.415 4.735 4.320 0.001 0.000 0.254 12 K C 0.082 176.669 176.600 -0.022 0.000 0.947 12 K CA -0.461 55.815 56.287 -0.018 0.000 0.834 12 K CB 1.891 34.377 32.500 -0.024 0.000 1.112 12 K HN 0.768 nan 8.250 nan 0.000 0.427 13 E N 3.007 123.195 120.200 -0.020 0.000 2.373 13 E HA 0.215 4.566 4.350 0.001 0.000 0.267 13 E C -0.326 176.242 176.600 -0.054 0.000 1.032 13 E CA -0.360 56.027 56.400 -0.022 0.000 0.889 13 E CB 0.670 30.364 29.700 -0.010 0.000 0.984 13 E HN 0.392 nan 8.360 nan 0.000 0.425 14 I N 4.220 124.741 120.570 -0.081 0.000 2.396 14 I HA 0.044 4.214 4.170 0.001 0.000 0.289 14 I C 1.193 177.219 176.117 -0.151 0.000 1.056 14 I CA -0.176 61.009 61.300 -0.192 0.000 1.365 14 I CB 0.671 38.424 38.000 -0.411 0.000 1.407 14 I HN 0.721 nan 8.210 nan 0.000 0.509 15 I N 2.687 123.175 120.570 -0.137 0.000 3.462 15 I HA 0.297 4.467 4.170 0.001 0.000 0.290 15 I C 0.561 176.640 176.117 -0.063 0.000 1.236 15 I CA 0.417 61.675 61.300 -0.070 0.000 1.418 15 I CB 0.341 38.313 38.000 -0.045 0.000 1.102 15 I HN 0.614 nan 8.210 nan 0.000 0.441 16 E N 0.367 120.485 120.200 -0.137 0.000 2.321 16 E HA 0.337 4.688 4.350 0.001 0.000 0.278 16 E C -1.886 174.611 176.600 -0.171 0.000 0.902 16 E CA -0.746 55.611 56.400 -0.073 0.000 0.758 16 E CB 1.424 31.109 29.700 -0.025 0.000 1.213 16 E HN 0.207 nan 8.360 nan 0.000 0.426 17 Y N 4.645 124.944 120.300 -0.002 0.000 2.385 17 Y HA 0.332 4.883 4.550 0.001 0.000 0.341 17 Y C 0.843 176.741 175.900 -0.003 0.000 0.965 17 Y CA -0.422 57.677 58.100 -0.003 0.000 1.180 17 Y CB 0.843 39.301 38.460 -0.003 0.000 1.139 17 Y HN 0.563 nan 8.280 nan 0.000 0.502 18 I N 0.909 121.540 120.570 0.102 0.000 2.385 18 I HA 0.015 4.185 4.170 0.001 0.000 0.244 18 I C 0.080 176.233 176.117 0.061 0.000 1.089 18 I CA 1.125 62.461 61.300 0.059 0.000 1.410 18 I CB 0.405 38.417 38.000 0.021 0.000 1.117 18 I HN 0.497 nan 8.210 nan 0.000 0.429 19 D N -0.818 119.620 120.400 0.063 0.000 2.766 19 D HA 0.350 4.990 4.640 0.001 0.000 0.244 19 D C -1.185 175.141 176.300 0.043 0.000 1.198 19 D CA -0.481 53.546 54.000 0.044 0.000 0.739 19 D CB 1.909 42.725 40.800 0.026 0.000 1.379 19 D HN -0.159 nan 8.370 nan 0.000 0.437 20 I N 1.501 122.091 120.570 0.032 0.000 2.496 20 I HA 0.262 4.433 4.170 0.001 0.000 0.285 20 I C 0.585 176.710 176.117 0.014 0.000 1.080 20 I CA -0.363 60.951 61.300 0.024 0.000 1.404 20 I CB 0.985 38.994 38.000 0.016 0.000 1.403 20 I HN 0.129 nan 8.210 nan 0.000 0.539 21 V N 3.701 123.621 119.914 0.011 0.000 2.864 21 V HA 0.669 4.789 4.120 0.001 0.000 0.314 21 V C -0.628 175.464 176.094 -0.003 0.000 1.073 21 V CA -0.702 61.600 62.300 0.003 0.000 0.956 21 V CB 2.041 33.866 31.823 0.003 0.000 1.023 21 V HN 0.740 nan 8.190 nan 0.000 0.435 22 N N 1.134 119.830 118.700 -0.007 0.000 2.284 22 N HA 0.754 5.494 4.740 0.001 0.000 0.289 22 N C -0.622 174.879 175.510 -0.015 0.000 1.179 22 N CA -0.184 52.857 53.050 -0.014 0.000 0.774 22 N CB 2.702 41.180 38.487 -0.014 0.000 1.548 22 N HN 1.214 nan 8.380 nan 0.000 0.473 23 G N 0.350 109.136 108.800 -0.022 0.000 2.659 23 G HA2 0.663 4.623 3.960 0.001 0.000 0.296 23 G HA3 0.663 4.623 3.960 0.001 0.000 0.296 23 G C -1.432 173.450 174.900 -0.030 0.000 1.369 23 G CA -0.390 44.697 45.100 -0.021 0.000 0.937 23 G HN 0.482 nan 8.290 nan 0.000 0.485 24 E N -0.913 119.273 120.200 -0.024 0.000 2.413 24 E HA 0.768 5.118 4.350 0.001 0.000 0.277 24 E C -0.581 176.010 176.600 -0.015 0.000 0.958 24 E CA -0.790 55.594 56.400 -0.027 0.000 0.779 24 E CB 2.290 31.976 29.700 -0.023 0.000 1.278 24 E HN 0.943 nan 8.360 nan 0.000 0.456 25 A N 1.003 123.815 122.820 -0.012 0.000 2.515 25 A HA 0.823 5.144 4.320 0.001 0.000 0.298 25 A C -1.478 176.112 177.584 0.011 0.000 1.059 25 A CA -0.606 51.432 52.037 0.002 0.000 0.698 25 A CB 0.809 19.813 19.000 0.007 0.000 1.289 25 A HN 0.453 nan 8.150 nan 0.000 0.404 26 I N 1.224 121.804 120.570 0.016 0.000 2.498 26 I HA 0.448 4.618 4.170 0.001 0.000 0.290 26 I C -0.264 175.869 176.117 0.026 0.000 1.032 26 I CA -0.005 61.308 61.300 0.022 0.000 1.073 26 I CB 2.080 40.089 38.000 0.015 0.000 1.251 26 I HN 0.682 nan 8.210 nan 0.000 0.426 27 M N 4.249 123.870 119.600 0.034 0.000 2.180 27 M HA 0.477 4.957 4.480 0.001 0.000 0.350 27 M C 0.565 176.882 176.300 0.029 0.000 1.125 27 M CA -0.397 54.924 55.300 0.035 0.000 1.031 27 M CB 1.525 34.153 32.600 0.046 0.000 1.623 27 M HN 0.753 nan 8.290 nan 0.000 0.451 28 G N 1.516 110.330 108.800 0.023 0.000 2.491 28 G HA2 0.316 4.276 3.960 0.001 0.000 0.238 28 G HA3 0.316 4.276 3.960 0.001 0.000 0.238 28 G C 0.817 175.727 174.900 0.017 0.000 1.277 28 G CA 0.060 45.170 45.100 0.018 0.000 0.851 28 G HN 0.973 nan 8.290 nan 0.000 0.573 29 A N 2.324 125.150 122.820 0.011 0.000 1.883 29 A HA -0.175 4.146 4.320 0.001 0.000 0.217 29 A C 2.337 179.923 177.584 0.004 0.000 1.186 29 A CA 2.097 54.137 52.037 0.005 0.000 0.624 29 A CB -0.695 18.303 19.000 -0.004 0.000 0.822 29 A HN 0.662 nan 8.150 nan 0.000 0.444 30 N N -0.258 118.444 118.700 0.003 0.000 2.091 30 N HA -0.162 4.579 4.740 0.001 0.000 0.193 30 N C 1.425 176.944 175.510 0.014 0.000 1.021 30 N CA 1.744 54.797 53.050 0.005 0.000 0.862 30 N CB -0.224 38.266 38.487 0.006 0.000 1.018 30 N HN 0.410 nan 8.380 nan 0.000 0.429 31 I N -0.271 120.311 120.570 0.019 0.000 2.333 31 I HA -0.099 4.071 4.170 0.001 0.000 0.246 31 I C 1.940 178.079 176.117 0.037 0.000 1.106 31 I CA 0.649 61.965 61.300 0.027 0.000 1.411 31 I CB -0.961 37.056 38.000 0.027 0.000 1.082 31 I HN -0.046 nan 8.210 nan 0.000 0.420 32 V N 0.982 120.918 119.914 0.037 0.000 2.332 32 V HA -0.279 3.841 4.120 0.001 0.000 0.248 32 V C 2.716 178.852 176.094 0.069 0.000 1.055 32 V CA 1.820 64.151 62.300 0.051 0.000 1.038 32 V CB -0.852 30.998 31.823 0.044 0.000 0.651 32 V HN 0.390 nan 8.190 nan 0.000 0.450 33 R N 0.142 120.667 120.500 0.040 0.000 2.105 33 R HA -0.165 4.176 4.340 0.001 0.000 0.239 33 R C 1.291 177.639 176.300 0.080 0.000 1.135 33 R CA 1.608 57.728 56.100 0.033 0.000 0.967 33 R CB -0.246 30.044 30.300 -0.016 0.000 0.861 33 R HN 0.497 nan 8.270 nan 0.000 0.442 34 D N 0.624 121.061 120.400 0.061 0.000 2.504 34 D HA -0.023 4.618 4.640 0.001 0.000 0.243 34 D C 0.336 176.677 176.300 0.069 0.000 1.203 34 D CA 0.379 54.416 54.000 0.062 0.000 0.847 34 D CB 0.494 41.319 40.800 0.041 0.000 0.973 34 D HN 0.190 nan 8.370 nan 0.000 0.490 35 L N -1.154 120.129 121.223 0.099 0.000 3.573 35 L HA 0.255 4.595 4.340 0.001 0.000 0.335 35 L C -0.374 176.567 176.870 0.119 0.000 1.321 35 L CA -0.265 54.623 54.840 0.079 0.000 1.009 35 L CB 0.228 42.319 42.059 0.053 0.000 1.417 35 L HN -0.255 nan 8.230 nan 0.000 0.619 36 F N 1.117 121.063 119.950 -0.007 0.000 2.871 36 F HA 0.498 5.024 4.527 -0.001 0.000 0.317 36 F C 1.610 177.406 175.800 -0.007 0.000 1.193 36 F CA 0.269 58.264 58.000 -0.008 0.000 1.311 36 F CB 0.193 39.189 39.000 -0.006 0.000 1.380 36 F HN 0.268 nan 8.300 nan 0.000 0.557 37 A N -0.356 122.446 122.820 -0.030 0.000 2.067 37 A HA -0.144 4.176 4.320 0.001 0.000 0.219 37 A C 2.288 179.802 177.584 -0.118 0.000 1.158 37 A CA 1.348 53.361 52.037 -0.041 0.000 0.661 37 A CB -0.654 18.326 19.000 -0.033 0.000 0.801 37 A HN 0.398 nan 8.150 nan 0.000 0.452 38 S N 0.347 115.889 115.700 -0.263 0.000 2.776 38 S HA -0.025 4.445 4.470 0.001 0.000 0.242 38 S C 1.393 175.831 174.600 -0.270 0.000 0.977 38 S CA 0.788 58.803 58.200 -0.309 0.000 0.985 38 S CB -1.141 61.791 63.200 -0.446 0.000 0.782 38 S HN 0.409 nan 8.310 nan 0.000 0.542 39 V N 0.006 119.829 119.914 -0.151 0.000 2.909 39 V HA -0.042 4.079 4.120 0.001 0.000 0.265 39 V C 1.242 177.312 176.094 -0.041 0.000 1.128 39 V CA 1.346 63.626 62.300 -0.035 0.000 1.149 39 V CB -1.113 30.729 31.823 0.032 0.000 0.725 39 V HN 0.404 nan 8.190 nan 0.000 0.511 40 R N -0.243 120.216 120.500 -0.068 0.000 2.625 40 R HA 0.386 4.726 4.340 0.001 0.000 0.286 40 R C -0.115 176.144 176.300 -0.069 0.000 1.406 40 R CA -0.088 55.980 56.100 -0.053 0.000 1.052 40 R CB 0.721 31.001 30.300 -0.034 0.000 1.203 40 R HN 0.231 nan 8.270 nan 0.000 0.502 41 D N 0.697 121.054 120.400 -0.071 0.000 3.935 41 D HA -0.230 4.410 4.640 0.001 0.000 0.149 41 D C -0.984 175.264 176.300 -0.087 0.000 0.932 41 D CA 1.553 55.513 54.000 -0.067 0.000 1.083 41 D CB -0.298 40.473 40.800 -0.047 0.000 0.549 41 D HN 0.137 nan 8.370 nan 0.000 0.577 42 V N 0.760 120.632 119.914 -0.071 0.000 2.487 42 V HA 0.629 4.750 4.120 0.001 0.000 0.298 42 V C -0.097 175.957 176.094 -0.067 0.000 1.028 42 V CA -0.246 62.009 62.300 -0.075 0.000 0.860 42 V CB 1.445 33.233 31.823 -0.059 0.000 0.991 42 V HN 0.662 nan 8.190 nan 0.000 0.427 43 V N 1.469 121.338 119.914 -0.075 0.000 2.789 43 V HA 0.989 5.109 4.120 0.001 0.000 0.311 43 V C 0.433 176.492 176.094 -0.058 0.000 1.073 43 V CA -0.442 61.821 62.300 -0.061 0.000 0.921 43 V CB 1.543 33.329 31.823 -0.061 0.000 1.009 43 V HN 0.934 nan 8.190 nan 0.000 0.426 44 G N 2.120 110.892 108.800 -0.047 0.000 2.544 44 G HA2 0.430 4.390 3.960 0.001 0.000 0.242 44 G HA3 0.430 4.390 3.960 0.001 0.000 0.242 44 G C 1.020 175.893 174.900 -0.045 0.000 1.247 44 G CA -0.041 45.032 45.100 -0.045 0.000 0.840 44 G HN 1.599 nan 8.290 nan 0.000 0.578 45 G N 0.032 108.804 108.800 -0.047 0.000 2.479 45 G HA2 -0.165 3.796 3.960 0.001 0.000 0.220 45 G HA3 -0.165 3.796 3.960 0.001 0.000 0.220 45 G C 1.432 176.312 174.900 -0.034 0.000 1.115 45 G CA 0.200 45.276 45.100 -0.041 0.000 0.757 45 G HN 0.567 nan 8.290 nan 0.000 0.560 46 R N 0.220 120.697 120.500 -0.038 0.000 2.466 46 R HA 0.377 4.717 4.340 0.001 0.000 0.279 46 R C 0.586 176.872 176.300 -0.022 0.000 0.976 46 R CA -0.072 56.005 56.100 -0.038 0.000 1.081 46 R CB 0.594 30.856 30.300 -0.063 0.000 1.215 46 R HN 0.234 nan 8.270 nan 0.000 0.546 47 A N 0.663 123.471 122.820 -0.019 0.000 2.451 47 A HA 0.423 4.744 4.320 0.001 0.000 0.266 47 A C 1.239 178.823 177.584 0.000 0.000 1.119 47 A CA 0.596 52.626 52.037 -0.011 0.000 0.786 47 A CB -0.073 18.916 19.000 -0.019 0.000 1.061 47 A HN 0.515 nan 8.150 nan 0.000 0.503 48 G N 1.808 110.614 108.800 0.010 0.000 2.187 48 G HA2 -0.123 3.838 3.960 0.001 0.000 0.261 48 G HA3 -0.123 3.838 3.960 0.001 0.000 0.261 48 G C 0.375 175.294 174.900 0.033 0.000 1.000 48 G CA 1.140 46.252 45.100 0.020 0.000 0.718 48 G HN 2.318 nan 8.290 nan 0.000 0.519 49 S N -2.115 113.608 115.700 0.038 0.000 2.569 49 S HA 0.653 5.124 4.470 0.001 0.000 0.280 49 S C 0.386 175.042 174.600 0.092 0.000 1.111 49 S CA -0.029 58.209 58.200 0.063 0.000 0.887 49 S CB 1.946 65.172 63.200 0.045 0.000 1.095 49 S HN 0.816 nan 8.310 nan 0.000 0.476 50 Y N 2.207 122.509 120.300 0.003 0.000 2.109 50 Y HA 0.202 4.753 4.550 0.002 0.000 0.285 50 Y C 0.740 176.643 175.900 0.005 0.000 1.131 50 Y CA 1.555 59.657 58.100 0.003 0.000 1.121 50 Y CB -0.224 38.239 38.460 0.004 0.000 0.987 50 Y HN 0.799 nan 8.280 nan 0.000 0.495 51 E N 0.051 120.220 120.200 -0.053 0.000 2.214 51 E HA 0.243 4.593 4.350 0.001 0.000 0.274 51 E C -0.328 176.243 176.600 -0.047 0.000 0.977 51 E CA -0.625 55.703 56.400 -0.119 0.000 0.827 51 E CB 1.514 31.205 29.700 -0.014 0.000 1.130 51 E HN -0.003 nan 8.360 nan 0.000 0.394 52 S N 1.324 116.989 115.700 -0.059 0.000 2.573 52 S HA -0.095 4.375 4.470 0.001 0.000 0.297 52 S C 0.972 175.571 174.600 -0.003 0.000 1.280 52 S CA 0.280 58.462 58.200 -0.030 0.000 1.061 52 S CB 0.275 63.459 63.200 -0.027 0.000 0.812 52 S HN 0.410 nan 8.310 nan 0.000 0.500 53 K N 2.462 122.862 120.400 0.001 0.000 2.442 53 K HA -0.062 4.258 4.320 0.001 0.000 0.198 53 K C 1.003 177.617 176.600 0.024 0.000 1.044 53 K CA 0.838 57.134 56.287 0.015 0.000 0.948 53 K CB -0.049 32.458 32.500 0.012 0.000 0.762 53 K HN 0.393 nan 8.250 nan 0.000 0.472 54 L N -0.223 121.015 121.223 0.026 0.000 2.693 54 L HA 0.097 4.437 4.340 0.001 0.000 0.235 54 L C 1.774 178.680 176.870 0.060 0.000 1.127 54 L CA 0.319 55.190 54.840 0.052 0.000 0.914 54 L CB 0.251 42.348 42.059 0.063 0.000 1.193 54 L HN -0.061 nan 8.230 nan 0.000 0.502 55 K N 0.173 120.595 120.400 0.037 0.000 2.097 55 K HA -0.183 4.137 4.320 0.001 0.000 0.205 55 K C 1.854 178.474 176.600 0.035 0.000 1.050 55 K CA 1.453 57.759 56.287 0.032 0.000 0.938 55 K CB 0.147 32.654 32.500 0.011 0.000 0.718 55 K HN 0.305 nan 8.250 nan 0.000 0.442 56 E N -0.314 119.907 120.200 0.035 0.000 2.106 56 E HA -0.163 4.188 4.350 0.001 0.000 0.192 56 E C 1.855 178.475 176.600 0.032 0.000 0.984 56 E CA 0.893 57.313 56.400 0.033 0.000 0.806 56 E CB -0.050 29.670 29.700 0.033 0.000 0.750 56 E HN 0.466 nan 8.360 nan 0.000 0.458 57 A N 1.113 123.958 122.820 0.041 0.000 1.902 57 A HA -0.186 4.135 4.320 0.001 0.000 0.217 57 A C 2.080 179.683 177.584 0.032 0.000 1.181 57 A CA 1.291 53.353 52.037 0.041 0.000 0.623 57 A CB -0.368 18.669 19.000 0.061 0.000 0.818 57 A HN 0.090 nan 8.150 nan 0.000 0.443 58 R N -0.613 119.912 120.500 0.042 0.000 2.075 58 R HA -0.117 4.224 4.340 0.001 0.000 0.232 58 R C 1.596 177.902 176.300 0.010 0.000 1.126 58 R CA 1.486 57.600 56.100 0.023 0.000 0.963 58 R CB -0.287 30.041 30.300 0.046 0.000 0.858 58 R HN 0.457 nan 8.270 nan 0.000 0.435 59 D N 0.355 120.765 120.400 0.017 0.000 2.144 59 D HA -0.127 4.514 4.640 0.001 0.000 0.199 59 D C 1.793 178.098 176.300 0.008 0.000 0.984 59 D CA 1.054 55.062 54.000 0.013 0.000 0.834 59 D CB -0.031 40.779 40.800 0.018 0.000 0.955 59 D HN 0.225 nan 8.370 nan 0.000 0.465 60 I N 0.845 121.421 120.570 0.010 0.000 2.252 60 I HA -0.221 3.950 4.170 0.001 0.000 0.245 60 I C 2.430 178.546 176.117 -0.001 0.000 1.102 60 I CA 0.894 62.198 61.300 0.006 0.000 1.385 60 I CB -0.114 37.892 38.000 0.010 0.000 1.064 60 I HN -0.083 nan 8.210 nan 0.000 0.414 61 A N 0.223 123.038 122.820 -0.007 0.000 1.858 61 A HA -0.272 4.049 4.320 0.001 0.000 0.216 61 A C 2.287 179.859 177.584 -0.019 0.000 1.190 61 A CA 1.930 53.956 52.037 -0.020 0.000 0.617 61 A CB -0.644 18.333 19.000 -0.038 0.000 0.827 61 A HN 0.330 nan 8.150 nan 0.000 0.443 62 M N -0.052 119.538 119.600 -0.016 0.000 2.108 62 M HA -0.158 4.322 4.480 0.001 0.000 0.261 62 M C 1.300 177.595 176.300 -0.007 0.000 1.066 62 M CA 1.971 57.263 55.300 -0.013 0.000 1.107 62 M CB -0.451 32.144 32.600 -0.008 0.000 1.356 62 M HN 0.407 nan 8.290 nan 0.000 0.406 63 D N -0.131 120.267 120.400 -0.003 0.000 2.123 63 D HA -0.171 4.470 4.640 0.001 0.000 0.196 63 D C 1.912 178.210 176.300 -0.003 0.000 0.992 63 D CA 1.498 55.497 54.000 -0.001 0.000 0.833 63 D CB -0.351 40.450 40.800 0.002 0.000 0.954 63 D HN 0.534 nan 8.370 nan 0.000 0.455 64 E N -0.075 120.122 120.200 -0.004 0.000 2.106 64 E HA -0.128 4.223 4.350 0.001 0.000 0.192 64 E C 2.069 178.666 176.600 -0.006 0.000 0.984 64 E CA 0.417 56.814 56.400 -0.005 0.000 0.806 64 E CB -0.100 29.596 29.700 -0.006 0.000 0.750 64 E HN 0.299 nan 8.360 nan 0.000 0.458 65 M N 1.206 120.801 119.600 -0.009 0.000 2.077 65 M HA -0.170 4.310 4.480 0.001 0.000 0.261 65 M C 1.976 178.273 176.300 -0.006 0.000 1.070 65 M CA 1.596 56.891 55.300 -0.009 0.000 1.125 65 M CB 0.093 32.685 32.600 -0.013 0.000 1.339 65 M HN -0.137 nan 8.290 nan 0.000 0.409 66 K N 0.110 120.506 120.400 -0.006 0.000 2.044 66 K HA -0.256 4.064 4.320 0.001 0.000 0.210 66 K C 1.967 178.565 176.600 -0.004 0.000 1.049 66 K CA 2.075 58.359 56.287 -0.005 0.000 0.927 66 K CB -0.430 32.068 32.500 -0.004 0.000 0.713 66 K HN 0.520 nan 8.250 nan 0.000 0.443 67 E N 0.823 121.021 120.200 -0.003 0.000 2.097 67 E HA -0.236 4.114 4.350 0.001 0.000 0.196 67 E C 2.041 178.640 176.600 -0.002 0.000 1.000 67 E CA 0.992 57.391 56.400 -0.002 0.000 0.804 67 E CB 0.041 29.741 29.700 -0.001 0.000 0.740 67 E HN 0.080 nan 8.360 nan 0.000 0.454 68 L N 0.773 121.995 121.223 -0.002 0.000 1.994 68 L HA -0.135 4.205 4.340 0.001 0.000 0.208 68 L C 2.388 179.258 176.870 -0.001 0.000 1.071 68 L CA 2.125 56.964 54.840 -0.001 0.000 0.745 68 L CB -0.947 41.111 42.059 -0.002 0.000 0.892 68 L HN 0.188 nan 8.230 nan 0.000 0.431 69 A N -0.788 122.030 122.820 -0.002 0.000 1.873 69 A HA -0.302 4.018 4.320 0.001 0.000 0.218 69 A C 2.346 179.927 177.584 -0.005 0.000 1.193 69 A CA 2.261 54.296 52.037 -0.003 0.000 0.629 69 A CB -0.597 18.400 19.000 -0.005 0.000 0.826 69 A HN 0.452 nan 8.150 nan 0.000 0.447 70 K N -0.656 119.741 120.400 -0.005 0.000 2.063 70 K HA -0.193 4.128 4.320 0.001 0.000 0.208 70 K C 2.315 178.912 176.600 -0.004 0.000 1.048 70 K CA 1.718 58.002 56.287 -0.006 0.000 0.928 70 K CB -0.210 32.288 32.500 -0.005 0.000 0.713 70 K HN 0.627 nan 8.250 nan 0.000 0.442 71 Q N 0.383 120.182 119.800 -0.003 0.000 2.224 71 Q HA -0.111 4.229 4.340 0.001 0.000 0.203 71 Q C 1.505 177.504 176.000 -0.001 0.000 0.970 71 Q CA 1.005 56.807 55.803 -0.002 0.000 0.865 71 Q CB 0.051 28.788 28.738 -0.001 0.000 0.922 71 Q HN 0.214 nan 8.270 nan 0.000 0.445 72 K N -0.600 119.800 120.400 -0.001 0.000 2.487 72 K HA 0.017 4.337 4.320 0.001 0.000 0.192 72 K C 0.732 177.330 176.600 -0.003 0.000 1.027 72 K CA 0.479 56.766 56.287 -0.000 0.000 1.054 72 K CB 0.371 32.872 32.500 0.003 0.000 0.824 72 K HN 0.359 nan 8.250 nan 0.000 0.510 73 G N 0.302 109.099 108.800 -0.006 0.000 2.141 73 G HA2 -0.258 3.702 3.960 0.001 0.000 0.231 73 G HA3 -0.258 3.702 3.960 0.001 0.000 0.231 73 G C 0.069 174.960 174.900 -0.015 0.000 0.984 73 G CA 0.009 45.104 45.100 -0.009 0.000 0.660 73 G HN 0.423 nan 8.290 nan 0.000 0.525 74 A N 0.172 122.983 122.820 -0.016 0.000 2.322 74 A HA 0.674 4.994 4.320 0.001 0.000 0.269 74 A C 1.008 178.577 177.584 -0.024 0.000 1.094 74 A CA 0.496 52.518 52.037 -0.024 0.000 0.807 74 A CB 0.415 19.402 19.000 -0.021 0.000 1.047 74 A HN 1.034 nan 8.150 nan 0.000 0.487 75 N N -0.366 118.315 118.700 -0.032 0.000 2.170 75 N HA 0.444 5.184 4.740 0.001 0.000 0.222 75 N C -0.411 175.081 175.510 -0.030 0.000 1.218 75 N CA 0.573 53.606 53.050 -0.028 0.000 0.889 75 N CB 0.678 39.149 38.487 -0.027 0.000 1.083 75 N HN 0.858 nan 8.380 nan 0.000 0.520 76 A N 0.163 122.961 122.820 -0.036 0.000 2.604 76 A HA 0.744 5.065 4.320 0.001 0.000 0.295 76 A C -1.754 175.812 177.584 -0.029 0.000 1.067 76 A CA -0.736 51.281 52.037 -0.034 0.000 0.683 76 A CB 1.048 20.022 19.000 -0.043 0.000 1.281 76 A HN 0.125 nan 8.150 nan 0.000 0.407 77 I N 1.521 122.080 120.570 -0.019 0.000 2.499 77 I HA 0.563 4.733 4.170 0.001 0.000 0.288 77 I C -0.194 175.922 176.117 -0.002 0.000 1.048 77 I CA -1.000 60.295 61.300 -0.009 0.000 1.062 77 I CB 2.001 39.998 38.000 -0.004 0.000 1.238 77 I HN 0.637 nan 8.210 nan 0.000 0.426 78 V N 1.586 121.506 119.914 0.009 0.000 3.103 78 V HA 0.917 5.037 4.120 0.001 0.000 0.318 78 V C 0.824 176.938 176.094 0.032 0.000 1.114 78 V CA -0.349 61.963 62.300 0.020 0.000 1.020 78 V CB 1.300 33.139 31.823 0.027 0.000 1.085 78 V HN 1.054 nan 8.190 nan 0.000 0.446 79 G N 0.796 109.615 108.800 0.031 0.000 2.323 79 G HA2 -0.140 3.820 3.960 0.001 0.000 0.292 79 G HA3 -0.140 3.820 3.960 0.001 0.000 0.292 79 G C -0.044 174.865 174.900 0.015 0.000 1.040 79 G CA 0.243 45.359 45.100 0.027 0.000 0.942 79 G HN 1.286 nan 8.290 nan 0.000 0.506 80 V N 0.196 120.115 119.914 0.008 0.000 2.637 80 V HA 0.448 4.568 4.120 0.001 0.000 0.296 80 V C 0.476 176.566 176.094 -0.006 0.000 1.046 80 V CA 0.430 62.729 62.300 -0.001 0.000 1.066 80 V CB 1.643 33.463 31.823 -0.004 0.000 0.968 80 V HN 0.523 nan 8.190 nan 0.000 0.483 81 D N 3.122 123.512 120.400 -0.017 0.000 2.575 81 D HA 0.604 5.244 4.640 0.001 0.000 0.236 81 D C -1.051 175.215 176.300 -0.057 0.000 1.075 81 D CA -0.273 53.712 54.000 -0.025 0.000 0.860 81 D CB 2.255 43.044 40.800 -0.018 0.000 1.475 81 D HN 0.278 nan 8.370 nan 0.000 0.474 82 V N 2.909 122.778 119.914 -0.075 0.000 2.513 82 V HA 0.525 4.646 4.120 0.001 0.000 0.299 82 V C -0.403 175.551 176.094 -0.232 0.000 1.035 82 V CA -0.717 61.476 62.300 -0.178 0.000 0.889 82 V CB 1.814 33.525 31.823 -0.187 0.000 0.988 82 V HN 0.555 nan 8.190 nan 0.000 0.440 83 D N 1.859 122.050 120.400 -0.348 0.000 2.619 83 D HA 0.521 5.161 4.640 0.001 0.000 0.241 83 D C -1.488 174.547 176.300 -0.441 0.000 1.087 83 D CA -0.163 53.682 54.000 -0.257 0.000 0.851 83 D CB 2.642 43.375 40.800 -0.111 0.000 1.474 83 D HN 0.453 nan 8.370 nan 0.000 0.478 84 Y N 0.493 120.796 120.300 0.006 0.000 2.446 84 Y HA 0.479 5.030 4.550 0.001 0.000 0.345 84 Y C 0.116 176.021 175.900 0.008 0.000 0.984 84 Y CA -0.789 57.316 58.100 0.007 0.000 1.058 84 Y CB 2.242 40.706 38.460 0.008 0.000 1.220 84 Y HN 0.199 nan 8.280 nan 0.000 0.455 85 E N 0.787 121.078 120.200 0.152 0.000 2.354 85 E HA 0.493 4.843 4.350 0.001 0.000 0.283 85 E C -2.090 174.555 176.600 0.076 0.000 0.938 85 E CA -0.583 55.873 56.400 0.093 0.000 0.777 85 E CB 1.737 31.468 29.700 0.052 0.000 1.222 85 E HN 0.372 nan 8.360 nan 0.000 0.423 86 V N 4.910 124.861 119.914 0.061 0.000 2.408 86 V HA 0.412 4.532 4.120 0.001 0.000 0.267 86 V C 0.546 176.660 176.094 0.033 0.000 1.047 86 V CA -0.114 62.214 62.300 0.046 0.000 0.937 86 V CB 0.558 32.405 31.823 0.040 0.000 0.999 86 V HN 0.571 nan 8.190 nan 0.000 0.472 87 V N 3.908 123.839 119.914 0.028 0.000 3.302 87 V HA 0.643 4.763 4.120 0.001 0.000 0.304 87 V C 0.556 176.659 176.094 0.015 0.000 1.209 87 V CA -1.440 60.872 62.300 0.019 0.000 1.032 87 V CB 1.257 33.090 31.823 0.017 0.000 1.219 87 V HN 0.779 nan 8.190 nan 0.000 0.469 88 R N 1.759 122.265 120.500 0.010 0.000 4.048 88 R HA -0.197 4.143 4.340 0.001 0.000 0.110 88 R C 0.446 176.749 176.300 0.005 0.000 0.432 88 R CA 1.602 57.706 56.100 0.007 0.000 0.770 88 R CB -1.160 29.143 30.300 0.006 0.000 1.125 88 R HN 1.059 nan 8.270 nan 0.000 0.220 89 D N 1.603 122.005 120.400 0.002 0.000 2.882 89 D HA -0.218 4.422 4.640 0.001 0.000 0.229 89 D C 0.734 177.032 176.300 -0.003 0.000 1.167 89 D CA 1.889 55.887 54.000 -0.002 0.000 0.759 89 D CB -0.809 39.989 40.800 -0.003 0.000 1.088 89 D HN 1.021 nan 8.370 nan 0.000 0.425 90 G N -1.233 107.569 108.800 0.003 0.000 2.159 90 G HA2 -0.279 3.682 3.960 0.001 0.000 0.227 90 G HA3 -0.279 3.682 3.960 0.001 0.000 0.227 90 G C 0.510 175.418 174.900 0.014 0.000 0.986 90 G CA 0.363 45.466 45.100 0.004 0.000 0.651 90 G HN 0.409 nan 8.290 nan 0.000 0.523 91 M N 0.145 119.755 119.600 0.017 0.000 2.242 91 M HA 0.583 5.064 4.480 0.001 0.000 0.344 91 M C 0.176 176.497 176.300 0.035 0.000 1.140 91 M CA -0.322 54.992 55.300 0.023 0.000 1.160 91 M CB 1.352 33.963 32.600 0.019 0.000 1.491 91 M HN 0.197 nan 8.290 nan 0.000 0.459 92 L N 3.732 124.983 121.223 0.046 0.000 2.296 92 L HA 0.576 4.917 4.340 0.001 0.000 0.286 92 L C -0.808 176.103 176.870 0.068 0.000 1.023 92 L CA -0.160 54.720 54.840 0.067 0.000 0.812 92 L CB 1.452 43.560 42.059 0.082 0.000 1.223 92 L HN 0.807 nan 8.230 nan 0.000 0.421 93 M N 5.399 125.040 119.600 0.069 0.000 2.300 93 M HA 0.597 5.078 4.480 0.001 0.000 0.348 93 M C -1.603 174.723 176.300 0.045 0.000 1.151 93 M CA -0.579 54.747 55.300 0.044 0.000 1.046 93 M CB 1.453 34.066 32.600 0.022 0.000 1.647 93 M HN 0.439 nan 8.290 nan 0.000 0.451 94 V N 4.559 124.472 119.914 -0.001 0.000 2.409 94 V HA 0.798 4.918 4.120 0.001 0.000 0.291 94 V C -0.331 175.684 176.094 -0.132 0.000 1.020 94 V CA -0.645 61.581 62.300 -0.123 0.000 0.848 94 V CB 1.245 33.016 31.823 -0.087 0.000 0.990 94 V HN 0.950 nan 8.190 nan 0.000 0.430 95 A N 4.833 127.543 122.820 -0.184 0.000 2.350 95 A HA 0.938 5.258 4.320 0.001 0.000 0.324 95 A C -0.634 176.864 177.584 -0.144 0.000 1.118 95 A CA -0.602 51.361 52.037 -0.123 0.000 0.783 95 A CB 1.905 20.854 19.000 -0.084 0.000 1.236 95 A HN 1.369 nan 8.150 nan 0.000 0.457 96 V N 0.482 120.339 119.914 -0.095 0.000 2.680 96 V HA 0.944 5.064 4.120 0.001 0.000 0.309 96 V C -0.209 175.855 176.094 -0.050 0.000 1.052 96 V CA -0.058 62.193 62.300 -0.081 0.000 0.908 96 V CB 1.217 32.998 31.823 -0.070 0.000 1.001 96 V HN 1.469 nan 8.190 nan 0.000 0.431 97 S N 2.346 118.022 115.700 -0.040 0.000 2.599 97 S HA 1.054 5.525 4.470 0.001 0.000 0.287 97 S C -0.158 174.435 174.600 -0.012 0.000 1.105 97 S CA -0.108 58.078 58.200 -0.022 0.000 0.899 97 S CB 1.794 64.982 63.200 -0.020 0.000 1.100 97 S HN 2.264 nan 8.310 nan 0.000 0.482 98 G N 0.122 108.921 108.800 -0.001 0.000 2.506 98 G HA2 0.543 4.503 3.960 0.001 0.000 0.292 98 G HA3 0.543 4.503 3.960 0.001 0.000 0.292 98 G C -1.519 173.395 174.900 0.022 0.000 1.425 98 G CA -0.695 44.411 45.100 0.009 0.000 0.788 98 G HN 0.802 nan 8.290 nan 0.000 0.490 99 T N 1.048 115.626 114.554 0.040 0.000 2.749 99 T HA 0.620 4.970 4.350 0.001 0.000 0.287 99 T C 0.529 175.255 174.700 0.044 0.000 0.970 99 T CA 0.277 62.416 62.100 0.065 0.000 0.980 99 T CB 1.299 70.242 68.868 0.126 0.000 0.924 99 T HN 1.117 nan 8.240 nan 0.000 0.456 100 A N 3.557 126.396 122.820 0.033 0.000 2.409 100 A HA 0.606 4.927 4.320 0.001 0.000 0.267 100 A C 0.489 178.068 177.584 -0.008 0.000 1.127 100 A CA -0.507 51.534 52.037 0.008 0.000 0.795 100 A CB -0.211 18.793 19.000 0.007 0.000 1.061 100 A HN 0.941 nan 8.150 nan 0.000 0.502 101 V N 0.694 120.575 119.914 -0.056 0.000 3.102 101 V HA 0.773 4.894 4.120 0.001 0.000 0.312 101 V C -0.367 175.658 176.094 -0.115 0.000 1.135 101 V CA -1.276 60.942 62.300 -0.137 0.000 1.022 101 V CB 1.876 33.531 31.823 -0.280 0.000 1.056 101 V HN 0.851 nan 8.190 nan 0.000 0.436 102 R N 1.475 121.892 120.500 -0.139 0.000 2.387 102 R HA 0.769 5.110 4.340 0.001 0.000 0.314 102 R C -0.946 175.281 176.300 -0.121 0.000 0.958 102 R CA -0.470 55.570 56.100 -0.100 0.000 0.846 102 R CB 1.727 31.983 30.300 -0.072 0.000 1.147 102 R HN 0.753 nan 8.270 nan 0.000 0.447 103 I N 0.000 120.516 120.570 -0.090 0.000 2.984 103 I HA 0.000 4.170 4.170 0.001 0.000 0.288 103 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 103 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494