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 2pli_1_C DATA FIRST_RESID 7 DATA SEQUENCE DNIHAVSSER WRIHAATEIE DINTFFGTEY SSEEADTIGG LVIQELGHLP DATA SEQUENCE VRGEKVLIGG LQFTVARADN RRLHTLXATR V 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.237 176.300 -0.105 0.000 2.045 7 D CA 0.000 54.003 54.000 0.005 0.000 0.868 7 D CB 0.000 40.823 40.800 0.038 0.000 0.688 8 N N 0.946 119.570 118.700 -0.128 0.000 2.459 8 N HA 0.081 4.913 4.740 0.153 0.000 0.181 8 N C 0.236 175.541 175.510 -0.342 0.000 1.046 8 N CA 0.737 53.623 53.050 -0.274 0.000 0.904 8 N CB 0.524 38.984 38.487 -0.044 0.000 0.964 8 N HN 0.589 nan 8.380 nan 0.000 0.444 9 I N 0.402 120.803 120.570 -0.282 0.000 2.448 9 I HA 0.121 4.382 4.170 0.153 0.000 0.281 9 I C -0.733 175.263 176.117 -0.201 0.000 1.027 9 I CA -0.695 60.393 61.300 -0.353 0.000 1.111 9 I CB 1.269 38.745 38.000 -0.874 0.000 1.236 9 I HN -0.055 nan 8.210 nan 0.000 0.452 10 H N 5.688 124.697 119.070 -0.102 0.000 2.511 10 H HA 0.685 5.334 4.556 0.155 0.000 0.328 10 H C -0.389 175.036 175.328 0.162 0.000 1.044 10 H CA -0.503 55.557 56.048 0.020 0.000 1.212 10 H CB 1.543 31.296 29.762 -0.015 0.000 1.428 10 H HN 0.687 nan 8.280 nan 0.000 0.483 11 A N 5.009 127.734 122.820 -0.158 0.000 2.395 11 A HA 0.188 4.600 4.320 0.153 0.000 0.286 11 A C 1.132 178.526 177.584 -0.316 0.000 1.193 11 A CA -0.115 51.854 52.037 -0.114 0.000 0.852 11 A CB 0.156 19.157 19.000 0.001 0.000 1.118 11 A HN 0.768 nan 8.150 nan 0.000 0.524 12 V N 3.005 122.856 119.914 -0.104 0.000 2.591 12 V HA 0.044 4.256 4.120 0.153 0.000 0.249 12 V C 1.067 177.107 176.094 -0.089 0.000 1.053 12 V CA 2.328 64.629 62.300 0.001 0.000 1.068 12 V CB -0.275 31.586 31.823 0.064 0.000 0.689 12 V HN 1.166 nan 8.190 nan 0.000 0.462 13 S N -2.006 113.575 115.700 -0.198 0.000 2.705 13 S HA 0.313 4.874 4.470 0.153 0.000 0.280 13 S C 0.899 175.325 174.600 -0.289 0.000 1.174 13 S CA 0.202 58.288 58.200 -0.191 0.000 0.823 13 S CB 1.125 64.233 63.200 -0.154 0.000 1.162 13 S HN 0.485 nan 8.310 nan 0.000 0.487 14 S N 0.027 115.605 115.700 -0.203 0.000 2.419 14 S HA -0.027 4.535 4.470 0.153 0.000 0.233 14 S C 0.618 175.047 174.600 -0.285 0.000 1.016 14 S CA 1.085 59.191 58.200 -0.157 0.000 0.974 14 S CB -0.509 62.650 63.200 -0.067 0.000 0.786 14 S HN 0.674 nan 8.310 nan 0.000 0.492 15 E N 0.554 120.479 120.200 -0.457 0.000 2.734 15 E HA 0.370 4.812 4.350 0.153 0.000 0.211 15 E C -0.194 175.796 176.600 -1.017 0.000 0.991 15 E CA -0.060 55.968 56.400 -0.620 0.000 1.065 15 E CB 0.687 30.262 29.700 -0.208 0.000 1.047 15 E HN 0.558 nan 8.360 nan 0.000 0.470 16 R N 0.365 120.131 120.500 -1.225 0.000 2.522 16 R HA 0.316 4.748 4.340 0.153 0.000 0.283 16 R C -1.620 174.233 176.300 -0.744 0.000 1.074 16 R CA -0.419 55.212 56.100 -0.783 0.000 0.925 16 R CB 1.283 31.384 30.300 -0.332 0.000 1.205 16 R HN -0.122 nan 8.270 nan 0.000 0.436 17 W N 4.249 125.620 121.300 0.117 0.000 2.785 17 W HA 0.428 5.177 4.660 0.149 0.000 0.333 17 W C -0.282 176.307 176.519 0.117 0.000 1.062 17 W CA -0.911 56.513 57.345 0.131 0.000 1.233 17 W CB 1.744 31.334 29.460 0.217 0.000 1.413 17 W HN 0.411 nan 8.180 nan 0.000 0.489 18 R N 3.261 123.947 120.500 0.309 0.000 2.229 18 R HA 0.623 5.055 4.340 0.153 0.000 0.328 18 R C -0.958 175.434 176.300 0.153 0.000 1.009 18 R CA -0.100 56.129 56.100 0.214 0.000 0.864 18 R CB 0.456 30.858 30.300 0.170 0.000 1.085 18 R HN 0.565 nan 8.270 nan 0.000 0.453 19 I N 4.112 124.773 120.570 0.152 0.000 2.499 19 I HA 0.219 4.480 4.170 0.153 0.000 0.288 19 I C -0.277 175.926 176.117 0.143 0.000 1.048 19 I CA -0.955 60.402 61.300 0.095 0.000 1.062 19 I CB 2.032 40.154 38.000 0.205 0.000 1.238 19 I HN 0.679 nan 8.210 nan 0.000 0.426 20 H N 4.151 123.267 119.070 0.076 0.000 2.964 20 H HA 0.065 4.715 4.556 0.156 0.000 0.328 20 H C 1.122 176.475 175.328 0.041 0.000 1.030 20 H CA -0.109 55.973 56.048 0.058 0.000 1.445 20 H CB 1.286 31.073 29.762 0.042 0.000 1.449 20 H HN 0.843 nan 8.280 nan 0.000 0.581 21 A N 3.872 126.784 122.820 0.154 0.000 2.024 21 A HA -0.178 4.234 4.320 0.153 0.000 0.220 21 A C 2.289 179.888 177.584 0.024 0.000 1.164 21 A CA 1.550 53.616 52.037 0.048 0.000 0.643 21 A CB -0.530 18.467 19.000 -0.006 0.000 0.806 21 A HN 0.806 nan 8.150 nan 0.000 0.451 22 A N -0.769 122.084 122.820 0.055 0.000 2.235 22 A HA 0.249 4.661 4.320 0.153 0.000 0.208 22 A C 1.073 178.683 177.584 0.044 0.000 1.172 22 A CA 0.668 52.723 52.037 0.030 0.000 0.786 22 A CB -0.850 18.164 19.000 0.024 0.000 0.804 22 A HN 0.314 nan 8.150 nan 0.000 0.479 23 T N 2.458 117.053 114.554 0.069 0.000 2.871 23 T HA 0.095 4.537 4.350 0.153 0.000 0.296 23 T C 0.120 174.840 174.700 0.033 0.000 0.998 23 T CA 0.252 62.387 62.100 0.057 0.000 1.162 23 T CB 0.134 69.035 68.868 0.056 0.000 0.947 23 T HN 0.528 nan 8.240 nan 0.000 0.536 24 E N 2.286 122.506 120.200 0.034 0.000 2.442 24 E HA 0.024 4.466 4.350 0.153 0.000 0.262 24 E C 1.146 177.774 176.600 0.046 0.000 1.004 24 E CA -0.255 56.163 56.400 0.030 0.000 0.928 24 E CB 0.591 30.309 29.700 0.031 0.000 0.937 24 E HN 0.575 nan 8.360 nan 0.000 0.446 25 I N 2.422 123.019 120.570 0.044 0.000 2.264 25 I HA -0.306 3.955 4.170 0.153 0.000 0.248 25 I C 2.071 178.257 176.117 0.114 0.000 1.111 25 I CA 1.332 62.685 61.300 0.088 0.000 1.382 25 I CB -0.242 37.802 38.000 0.073 0.000 1.060 25 I HN 0.599 nan 8.210 nan 0.000 0.418 26 E N 0.529 120.774 120.200 0.075 0.000 2.204 26 E HA -0.226 4.216 4.350 0.153 0.000 0.195 26 E C 1.523 178.164 176.600 0.069 0.000 0.990 26 E CA 1.144 57.583 56.400 0.065 0.000 0.821 26 E CB -0.101 29.625 29.700 0.043 0.000 0.750 26 E HN 0.512 nan 8.360 nan 0.000 0.477 27 D N 0.564 121.006 120.400 0.070 0.000 2.149 27 D HA -0.101 4.631 4.640 0.153 0.000 0.201 27 D C 1.913 178.277 176.300 0.106 0.000 0.972 27 D CA 0.509 54.549 54.000 0.067 0.000 0.835 27 D CB -0.025 40.801 40.800 0.043 0.000 0.966 27 D HN 0.116 nan 8.370 nan 0.000 0.476 28 I N 1.439 122.105 120.570 0.160 0.000 2.179 28 I HA -0.224 4.038 4.170 0.153 0.000 0.242 28 I C 1.823 178.123 176.117 0.305 0.000 1.088 28 I CA 1.069 62.555 61.300 0.309 0.000 1.357 28 I CB -0.969 37.256 38.000 0.375 0.000 1.051 28 I HN 0.008 nan 8.210 nan 0.000 0.409 29 N N 0.647 119.446 118.700 0.165 0.000 2.120 29 N HA -0.137 4.695 4.740 0.153 0.000 0.188 29 N C 1.851 177.394 175.510 0.055 0.000 1.024 29 N CA 1.740 54.826 53.050 0.060 0.000 0.852 29 N CB -0.669 37.828 38.487 0.016 0.000 1.003 29 N HN 0.329 nan 8.380 nan 0.000 0.424 30 T N 0.572 115.162 114.554 0.060 0.000 2.708 30 T HA -0.111 4.331 4.350 0.153 0.000 0.266 30 T C 1.668 176.368 174.700 -0.000 0.000 1.037 30 T CA 0.852 62.967 62.100 0.025 0.000 1.146 30 T CB -0.407 68.481 68.868 0.033 0.000 0.865 30 T HN 0.220 nan 8.240 nan 0.000 0.435 31 F N 0.351 120.193 119.950 -0.179 0.000 2.163 31 F HA 0.088 4.710 4.527 0.157 0.000 0.297 31 F C 1.413 176.900 175.800 -0.522 0.000 1.094 31 F CA 1.107 58.865 58.000 -0.404 0.000 1.290 31 F CB -0.058 38.577 39.000 -0.609 0.000 1.017 31 F HN 0.097 nan 8.300 nan 0.000 0.483 32 F N -0.116 119.831 119.950 -0.005 0.000 2.717 32 F HA 0.326 4.944 4.527 0.151 0.000 0.295 32 F C 1.928 177.633 175.800 -0.158 0.000 1.117 32 F CA 0.590 58.507 58.000 -0.138 0.000 1.361 32 F CB -0.271 38.668 39.000 -0.101 0.000 1.112 32 F HN 0.030 nan 8.300 nan 0.000 0.594 33 G N 1.296 110.105 108.800 0.016 0.000 2.160 33 G HA2 -0.307 3.745 3.960 0.153 0.000 0.251 33 G HA3 -0.307 3.745 3.960 0.153 0.000 0.251 33 G C 0.429 175.285 174.900 -0.074 0.000 1.008 33 G CA 0.453 45.532 45.100 -0.035 0.000 0.724 33 G HN 0.478 nan 8.290 nan 0.000 0.514 34 T N -2.437 112.041 114.554 -0.127 0.000 2.766 34 T HA 0.587 5.029 4.350 0.153 0.000 0.295 34 T C 0.470 174.992 174.700 -0.296 0.000 1.024 34 T CA 0.350 62.233 62.100 -0.360 0.000 1.018 34 T CB 1.590 69.957 68.868 -0.834 0.000 1.002 34 T HN 0.289 nan 8.240 nan 0.000 0.532 35 E N -0.128 119.872 120.200 -0.333 0.000 3.306 35 E HA 0.159 4.600 4.350 0.153 0.000 0.197 35 E C -0.959 175.629 176.600 -0.020 0.000 0.980 35 E CA -0.442 55.883 56.400 -0.124 0.000 1.259 35 E CB 0.231 29.896 29.700 -0.059 0.000 1.112 35 E HN 0.546 nan 8.360 nan 0.000 0.458 36 Y N 1.825 122.142 120.300 0.028 0.000 2.578 36 Y HA 0.025 4.669 4.550 0.155 0.000 0.339 36 Y C 1.331 177.234 175.900 0.005 0.000 1.231 36 Y CA -0.813 57.294 58.100 0.013 0.000 1.461 36 Y CB 0.372 38.836 38.460 0.008 0.000 1.323 36 Y HN -0.031 nan 8.280 nan 0.000 0.590 37 S N -0.411 115.387 115.700 0.165 0.000 2.638 37 S HA 0.599 5.160 4.470 0.153 0.000 0.298 37 S C -0.096 174.533 174.600 0.048 0.000 1.111 37 S CA -0.932 57.317 58.200 0.082 0.000 1.027 37 S CB 1.624 64.857 63.200 0.054 0.000 1.064 37 S HN 0.451 nan 8.310 nan 0.000 0.525 38 S N 1.200 116.918 115.700 0.030 0.000 2.525 38 S HA 0.126 4.687 4.470 0.153 0.000 0.242 38 S C 1.287 175.889 174.600 0.002 0.000 1.164 38 S CA -0.587 57.620 58.200 0.012 0.000 1.154 38 S CB -0.021 63.189 63.200 0.016 0.000 0.875 38 S HN 0.827 nan 8.310 nan 0.000 0.482 39 E N 1.545 121.745 120.200 0.001 0.000 2.274 39 E HA -0.085 4.357 4.350 0.153 0.000 0.194 39 E C 1.058 177.652 176.600 -0.010 0.000 0.996 39 E CA 1.014 57.413 56.400 -0.003 0.000 0.840 39 E CB 0.305 30.005 29.700 -0.000 0.000 0.772 39 E HN 0.708 nan 8.360 nan 0.000 0.491 40 E N 0.388 120.577 120.200 -0.018 0.000 3.034 40 E HA 0.395 4.837 4.350 0.153 0.000 0.237 40 E C -0.163 176.418 176.600 -0.031 0.000 1.117 40 E CA 0.237 56.623 56.400 -0.025 0.000 0.969 40 E CB 0.437 30.119 29.700 -0.029 0.000 2.998 40 E HN 0.111 nan 8.360 nan 0.000 0.581 41 A N 1.622 124.415 122.820 -0.046 0.000 2.498 41 A HA 0.060 4.471 4.320 0.153 0.000 0.239 41 A C -0.070 177.489 177.584 -0.043 0.000 1.068 41 A CA 0.718 52.723 52.037 -0.054 0.000 0.766 41 A CB 0.091 19.040 19.000 -0.084 0.000 1.003 41 A HN 0.563 nan 8.150 nan 0.000 0.497 42 D N 0.026 120.405 120.400 -0.036 0.000 2.469 42 D HA 0.107 4.838 4.640 0.153 0.000 0.215 42 D C 0.339 176.626 176.300 -0.022 0.000 1.154 42 D CA 0.593 54.581 54.000 -0.021 0.000 0.832 42 D CB -0.301 40.493 40.800 -0.009 0.000 1.008 42 D HN 0.521 nan 8.370 nan 0.000 0.506 43 T N -2.762 111.765 114.554 -0.044 0.000 2.924 43 T HA 0.422 4.864 4.350 0.153 0.000 0.291 43 T C 0.828 175.472 174.700 -0.094 0.000 1.045 43 T CA -0.855 61.217 62.100 -0.046 0.000 1.015 43 T CB 1.802 70.646 68.868 -0.039 0.000 1.103 43 T HN -0.166 nan 8.240 nan 0.000 0.496 44 I N 1.968 122.477 120.570 -0.103 0.000 2.315 44 I HA 0.158 4.420 4.170 0.153 0.000 0.248 44 I C 2.294 178.255 176.117 -0.260 0.000 1.117 44 I CA 1.785 62.950 61.300 -0.224 0.000 1.404 44 I CB -0.957 36.918 38.000 -0.210 0.000 1.071 44 I HN 0.942 nan 8.210 nan 0.000 0.419 45 G N -0.204 108.503 108.800 -0.156 0.000 2.418 45 G HA2 -0.183 3.869 3.960 0.153 0.000 0.217 45 G HA3 -0.183 3.869 3.960 0.153 0.000 0.217 45 G C 1.717 176.528 174.900 -0.149 0.000 1.158 45 G CA 0.584 45.599 45.100 -0.142 0.000 0.771 45 G HN 0.542 nan 8.290 nan 0.000 0.545 46 G N 0.829 109.551 108.800 -0.129 0.000 2.418 46 G HA2 -0.158 3.894 3.960 0.153 0.000 0.217 46 G HA3 -0.158 3.894 3.960 0.153 0.000 0.217 46 G C 1.744 176.555 174.900 -0.148 0.000 1.158 46 G CA 1.034 46.063 45.100 -0.118 0.000 0.771 46 G HN 0.398 nan 8.290 nan 0.000 0.545 47 L N 0.798 121.907 121.223 -0.191 0.000 2.046 47 L HA -0.012 4.420 4.340 0.153 0.000 0.208 47 L C 2.936 179.648 176.870 -0.264 0.000 1.077 47 L CA 1.345 56.042 54.840 -0.238 0.000 0.747 47 L CB -0.475 41.393 42.059 -0.319 0.000 0.896 47 L HN 0.087 nan 8.230 nan 0.000 0.432 48 V N -0.083 119.653 119.914 -0.296 0.000 2.287 48 V HA -0.339 3.873 4.120 0.153 0.000 0.248 48 V C 2.489 178.468 176.094 -0.191 0.000 1.053 48 V CA 2.351 64.501 62.300 -0.250 0.000 1.027 48 V CB -0.518 31.165 31.823 -0.233 0.000 0.646 48 V HN 0.431 nan 8.190 nan 0.000 0.447 49 I N -0.295 120.173 120.570 -0.170 0.000 2.208 49 I HA -0.340 3.922 4.170 0.153 0.000 0.245 49 I C 2.675 178.697 176.117 -0.159 0.000 1.097 49 I CA 2.057 63.262 61.300 -0.159 0.000 1.363 49 I CB -0.432 37.498 38.000 -0.117 0.000 1.051 49 I HN 0.402 nan 8.210 nan 0.000 0.413 50 Q N 0.796 120.513 119.800 -0.138 0.000 2.084 50 Q HA -0.236 4.196 4.340 0.153 0.000 0.202 50 Q C 2.067 177.995 176.000 -0.120 0.000 0.978 50 Q CA 1.509 57.243 55.803 -0.115 0.000 0.844 50 Q CB 0.101 28.775 28.738 -0.107 0.000 0.898 50 Q HN 0.441 nan 8.270 nan 0.000 0.426 51 E N 0.220 120.336 120.200 -0.142 0.000 2.107 51 E HA -0.109 4.332 4.350 0.153 0.000 0.191 51 E C 2.109 178.631 176.600 -0.130 0.000 0.982 51 E CA 0.709 57.036 56.400 -0.122 0.000 0.809 51 E CB -0.002 29.621 29.700 -0.129 0.000 0.756 51 E HN 0.444 nan 8.360 nan 0.000 0.459 52 L N -0.521 120.585 121.223 -0.196 0.000 2.179 52 L HA 0.002 4.434 4.340 0.153 0.000 0.208 52 L C 1.704 178.365 176.870 -0.348 0.000 1.096 52 L CA 0.920 55.579 54.840 -0.301 0.000 0.779 52 L CB -0.184 41.591 42.059 -0.473 0.000 0.922 52 L HN 0.307 nan 8.230 nan 0.000 0.443 53 G N -0.604 108.039 108.800 -0.262 0.000 2.176 53 G HA2 -0.228 3.824 3.960 0.153 0.000 0.253 53 G HA3 -0.228 3.824 3.960 0.153 0.000 0.253 53 G C 0.211 175.093 174.900 -0.029 0.000 0.979 53 G CA 0.266 45.302 45.100 -0.107 0.000 0.641 53 G HN 0.576 nan 8.290 nan 0.000 0.530 54 H N -2.617 116.438 119.070 -0.024 0.000 2.948 54 H HA 0.550 5.194 4.556 0.146 0.000 0.315 54 H C -0.878 174.433 175.328 -0.027 0.000 1.360 54 H CA -1.074 54.960 56.048 -0.023 0.000 1.125 54 H CB 1.008 30.761 29.762 -0.016 0.000 1.844 54 H HN 0.504 nan 8.280 nan 0.000 0.529 55 L N 3.859 125.152 121.223 0.117 0.000 2.433 55 L HA 0.264 4.696 4.340 0.153 0.000 0.275 55 L C -2.238 174.705 176.870 0.123 0.000 1.128 55 L CA -0.940 53.932 54.840 0.053 0.000 0.875 55 L CB 0.199 42.279 42.059 0.035 0.000 1.171 55 L HN 0.431 nan 8.230 nan 0.000 0.463 56 P HA 0.314 nan 4.420 nan 0.000 0.278 56 P C -0.897 176.446 177.300 0.071 0.000 1.258 56 P CA -0.490 62.669 63.100 0.100 0.000 0.811 56 P CB 1.461 33.180 31.700 0.032 0.000 1.063 57 V N -1.515 118.443 119.914 0.073 0.000 3.096 57 V HA 0.530 4.741 4.120 0.153 0.000 0.319 57 V C 0.628 176.754 176.094 0.052 0.000 1.082 57 V CA -1.400 60.933 62.300 0.055 0.000 1.022 57 V CB 0.722 32.573 31.823 0.046 0.000 1.103 57 V HN 0.542 nan 8.190 nan 0.000 0.455 58 R N 0.687 121.216 120.500 0.049 0.000 2.537 58 R HA 0.364 4.796 4.340 0.153 0.000 0.281 58 R C 1.269 177.596 176.300 0.045 0.000 0.988 58 R CA 1.466 57.595 56.100 0.049 0.000 1.077 58 R CB -0.193 30.133 30.300 0.044 0.000 0.932 58 R HN 1.790 nan 8.270 nan 0.000 0.409 59 G N 2.649 111.478 108.800 0.047 0.000 2.234 59 G HA2 -0.254 3.798 3.960 0.153 0.000 0.235 59 G HA3 -0.254 3.798 3.960 0.153 0.000 0.235 59 G C -0.131 174.797 174.900 0.047 0.000 0.997 59 G CA 0.081 45.207 45.100 0.043 0.000 0.623 59 G HN 0.650 nan 8.290 nan 0.000 0.514 60 E N 0.979 121.210 120.200 0.052 0.000 2.415 60 E HA 0.434 4.875 4.350 0.153 0.000 0.262 60 E C 0.033 176.666 176.600 0.055 0.000 1.038 60 E CA 0.474 56.907 56.400 0.055 0.000 0.921 60 E CB 0.490 30.227 29.700 0.061 0.000 0.950 60 E HN 0.407 nan 8.360 nan 0.000 0.438 61 K N 1.003 121.434 120.400 0.051 0.000 2.422 61 K HA 0.562 4.973 4.320 0.153 0.000 0.251 61 K C -1.404 175.228 176.600 0.053 0.000 0.933 61 K CA -0.723 55.599 56.287 0.059 0.000 0.798 61 K CB 2.671 35.198 32.500 0.046 0.000 1.238 61 K HN 0.165 nan 8.250 nan 0.000 0.428 62 V N 3.668 123.630 119.914 0.081 0.000 2.686 62 V HA 0.398 4.609 4.120 0.153 0.000 0.306 62 V C -1.668 174.492 176.094 0.110 0.000 1.065 62 V CA -1.021 61.319 62.300 0.067 0.000 0.894 62 V CB 1.833 33.667 31.823 0.018 0.000 1.004 62 V HN 0.637 nan 8.190 nan 0.000 0.424 63 L N 7.966 129.229 121.223 0.068 0.000 2.265 63 L HA 0.654 5.086 4.340 0.153 0.000 0.288 63 L C -0.656 176.262 176.870 0.081 0.000 1.058 63 L CA 0.467 55.348 54.840 0.068 0.000 0.809 63 L CB 0.860 42.942 42.059 0.039 0.000 1.179 63 L HN 0.588 nan 8.230 nan 0.000 0.429 64 I N 6.457 127.107 120.570 0.135 0.000 2.476 64 I HA 0.533 4.795 4.170 0.153 0.000 0.281 64 I C 0.888 177.166 176.117 0.268 0.000 1.040 64 I CA -0.343 61.028 61.300 0.120 0.000 1.094 64 I CB 1.074 39.041 38.000 -0.054 0.000 1.219 64 I HN 0.852 nan 8.210 nan 0.000 0.450 65 G N 4.713 113.645 108.800 0.220 0.000 2.611 65 G HA2 -0.286 3.765 3.960 0.153 0.000 0.301 65 G HA3 -0.286 3.765 3.960 0.153 0.000 0.301 65 G C 0.781 175.751 174.900 0.118 0.000 1.233 65 G CA 0.285 45.506 45.100 0.203 0.000 0.993 65 G HN 0.950 nan 8.290 nan 0.000 0.553 66 G N -0.286 108.560 108.800 0.077 0.000 3.371 66 G HA2 0.532 4.584 3.960 0.153 0.000 0.248 66 G HA3 0.532 4.584 3.960 0.153 0.000 0.248 66 G C 0.272 175.155 174.900 -0.028 0.000 1.161 66 G CA 0.266 45.377 45.100 0.019 0.000 0.796 66 G HN 0.615 nan 8.290 nan 0.000 0.539 67 L N -0.100 121.100 121.223 -0.039 0.000 2.362 67 L HA 0.481 4.913 4.340 0.153 0.000 0.271 67 L C -0.333 176.392 176.870 -0.243 0.000 1.002 67 L CA -0.810 53.883 54.840 -0.244 0.000 0.818 67 L CB 2.601 44.341 42.059 -0.532 0.000 1.298 67 L HN -0.014 nan 8.230 nan 0.000 0.420 68 Q N 2.110 121.734 119.800 -0.294 0.000 2.290 68 Q HA 0.469 4.901 4.340 0.153 0.000 0.259 68 Q C -1.709 174.071 176.000 -0.367 0.000 0.941 68 Q CA -0.598 55.089 55.803 -0.193 0.000 0.912 68 Q CB 1.240 29.931 28.738 -0.077 0.000 1.244 68 Q HN 0.412 nan 8.270 nan 0.000 0.441 69 F N 1.729 121.677 119.950 -0.004 0.000 2.415 69 F HA 0.357 4.975 4.527 0.152 0.000 0.348 69 F C 0.237 176.043 175.800 0.010 0.000 1.119 69 F CA -0.384 57.618 58.000 0.003 0.000 1.069 69 F CB 2.023 41.004 39.000 -0.031 0.000 1.124 69 F HN 0.285 nan 8.300 nan 0.000 0.472 70 T N 3.149 117.804 114.554 0.168 0.000 2.823 70 T HA 0.418 4.860 4.350 0.153 0.000 0.279 70 T C -0.382 174.391 174.700 0.121 0.000 0.998 70 T CA -0.662 61.506 62.100 0.113 0.000 0.994 70 T CB 1.624 70.534 68.868 0.071 0.000 0.960 70 T HN 0.191 nan 8.240 nan 0.000 0.448 71 V N 3.153 123.123 119.914 0.092 0.000 2.470 71 V HA 0.351 4.563 4.120 0.153 0.000 0.276 71 V C 1.104 177.245 176.094 0.079 0.000 1.040 71 V CA 0.121 62.471 62.300 0.083 0.000 1.008 71 V CB 0.499 32.358 31.823 0.060 0.000 0.990 71 V HN 1.157 nan 8.190 nan 0.000 0.477 72 A N 5.371 128.245 122.820 0.090 0.000 1.963 72 A HA 0.297 4.709 4.320 0.153 0.000 0.207 72 A C 1.188 178.819 177.584 0.078 0.000 1.243 72 A CA 0.256 52.342 52.037 0.082 0.000 0.728 72 A CB 0.244 19.299 19.000 0.092 0.000 0.895 72 A HN 0.680 nan 8.150 nan 0.000 0.467 73 R N -0.736 119.823 120.500 0.099 0.000 2.515 73 R HA 0.618 5.050 4.340 0.153 0.000 0.291 73 R C -1.459 174.938 176.300 0.162 0.000 1.046 73 R CA 0.151 56.318 56.100 0.111 0.000 0.914 73 R CB 1.584 31.942 30.300 0.097 0.000 1.191 73 R HN 0.416 nan 8.270 nan 0.000 0.435 74 A N 3.108 126.016 122.820 0.147 0.000 2.587 74 A HA 0.603 5.015 4.320 0.153 0.000 0.293 74 A C -1.690 175.979 177.584 0.142 0.000 1.087 74 A CA -0.782 51.343 52.037 0.146 0.000 0.692 74 A CB 1.725 20.764 19.000 0.065 0.000 1.291 74 A HN 0.851 nan 8.150 nan 0.000 0.407 75 D N -0.902 119.577 120.400 0.131 0.000 2.727 75 D HA 0.287 5.018 4.640 0.153 0.000 0.264 75 D C 0.162 176.493 176.300 0.052 0.000 1.101 75 D CA -0.656 53.402 54.000 0.097 0.000 1.122 75 D CB 0.435 41.315 40.800 0.134 0.000 1.390 75 D HN 0.281 nan 8.370 nan 0.000 0.606 76 N N -0.859 117.866 118.700 0.042 0.000 2.550 76 N HA -0.030 4.802 4.740 0.153 0.000 0.186 76 N C 0.760 176.280 175.510 0.016 0.000 1.110 76 N CA 0.398 53.463 53.050 0.025 0.000 0.912 76 N CB 0.366 38.865 38.487 0.020 0.000 0.968 76 N HN 0.217 nan 8.380 nan 0.000 0.448 77 R N 0.157 120.667 120.500 0.016 0.000 2.350 77 R HA 0.263 4.694 4.340 0.153 0.000 0.199 77 R C 0.319 176.594 176.300 -0.041 0.000 0.876 77 R CA 0.281 56.380 56.100 -0.003 0.000 1.062 77 R CB 0.782 31.088 30.300 0.010 0.000 1.263 77 R HN 0.068 nan 8.270 nan 0.000 0.641 78 R N 0.381 120.836 120.500 -0.075 0.000 2.725 78 R HA 0.374 4.806 4.340 0.153 0.000 0.277 78 R C -1.348 174.761 176.300 -0.318 0.000 0.987 78 R CA -0.919 55.040 56.100 -0.236 0.000 0.901 78 R CB 2.108 32.183 30.300 -0.375 0.000 1.207 78 R HN -0.166 nan 8.270 nan 0.000 0.463 79 L N 2.867 123.908 121.223 -0.304 0.000 2.276 79 L HA 0.319 4.751 4.340 0.153 0.000 0.286 79 L C 0.157 176.832 176.870 -0.325 0.000 1.061 79 L CA 0.429 55.138 54.840 -0.218 0.000 0.807 79 L CB 0.588 42.577 42.059 -0.116 0.000 1.177 79 L HN 0.700 nan 8.230 nan 0.000 0.429 80 H N 2.233 121.310 119.070 0.011 0.000 2.501 80 H HA 0.330 4.887 4.556 0.001 0.000 0.281 80 H C -0.270 175.085 175.328 0.045 0.000 0.988 80 H CA 0.428 56.483 56.048 0.011 0.000 1.232 80 H CB 0.805 30.567 29.762 0.000 0.000 1.455 80 H HN 0.537 nan 8.280 nan 0.000 0.501 81 T N 1.943 116.608 114.554 0.185 0.000 2.916 81 T HA 0.547 4.989 4.350 0.153 0.000 0.298 81 T C -0.180 174.606 174.700 0.144 0.000 1.031 81 T CA -0.557 61.647 62.100 0.173 0.000 0.993 81 T CB 2.417 71.381 68.868 0.160 0.000 1.045 81 T HN -0.043 nan 8.240 nan 0.000 0.454 85 T N -0.587 113.978 114.554 0.018 0.000 2.883 85 T HA 0.792 5.234 4.350 0.153 0.000 0.296 85 T C -0.378 174.370 174.700 0.079 0.000 1.117 85 T CA -0.894 61.274 62.100 0.114 0.000 1.006 85 T CB 1.495 70.364 68.868 0.002 0.000 1.191 85 T HN 0.758 nan 8.240 nan 0.000 0.508 86 R N 0.830 121.431 120.500 0.168 0.000 2.459 86 R HA 0.573 5.005 4.340 0.153 0.000 0.281 86 R C 0.783 177.099 176.300 0.028 0.000 1.050 86 R CA -0.630 55.519 56.100 0.082 0.000 1.055 86 R CB 1.406 31.796 30.300 0.149 0.000 1.045 86 R HN 0.713 nan 8.270 nan 0.000 0.495 87 V N 0.000 119.916 119.914 0.003 0.000 0.000 87 V HA 0.000 4.212 4.120 0.153 0.000 0.000 87 V CA 0.000 62.303 62.300 0.004 0.000 0.000 87 V CB 0.000 31.825 31.823 0.004 0.000 0.000 87 V HN 0.000 nan 8.190 nan 0.000 0.000