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 2xqe_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.746 176.600 0.243 0.000 0.988 11 K CA 0.000 56.364 56.287 0.128 0.000 0.838 11 K CB 0.000 32.583 32.500 0.138 0.000 1.064 12 F N 1.941 121.886 119.950 -0.008 0.000 2.604 12 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 12 F C 1.660 177.460 175.800 0.001 0.000 1.131 12 F CA -0.065 57.932 58.000 -0.004 0.000 1.457 12 F CB -0.617 38.379 39.000 -0.007 0.000 1.095 12 F HN 0.850 nan 8.300 nan 0.000 0.574 13 R N 0.423 121.058 120.500 0.224 0.000 3.726 13 R HA -0.416 3.924 4.340 -0.000 0.000 0.460 13 R C 1.101 177.330 176.300 -0.119 0.000 0.286 13 R CA 2.085 58.193 56.100 0.014 0.000 1.156 13 R CB -1.979 28.347 30.300 0.043 0.000 0.783 13 R HN 0.200 nan 8.270 nan 0.000 0.499 14 V N -0.833 119.056 119.914 -0.042 0.000 0.657 14 V HA -0.476 3.644 4.120 -0.000 0.000 0.092 14 V C 1.054 177.102 176.094 -0.077 0.000 1.242 14 V CA 3.279 65.552 62.300 -0.046 0.000 3.205 14 V CB -1.355 30.433 31.823 -0.058 0.000 0.430 14 V HN 0.772 nan 8.190 nan 0.000 0.421 15 R N 1.181 121.592 120.500 -0.149 0.000 3.013 15 R HA -0.267 4.073 4.340 -0.000 0.000 0.232 15 R C 0.708 176.960 176.300 -0.080 0.000 0.854 15 R CA 0.893 56.914 56.100 -0.132 0.000 0.580 15 R CB -1.965 28.259 30.300 -0.125 0.000 1.030 15 R HN 1.035 nan 8.270 nan 0.000 0.489 16 N N 0.862 119.525 118.700 -0.062 0.000 2.289 16 N HA -0.275 4.465 4.740 -0.000 0.000 0.184 16 N C 1.407 176.877 175.510 -0.066 0.000 1.016 16 N CA 1.489 54.512 53.050 -0.044 0.000 0.872 16 N CB -0.222 38.250 38.487 -0.024 0.000 0.973 16 N HN 0.674 nan 8.380 nan 0.000 0.433 17 R N 1.045 121.491 120.500 -0.091 0.000 2.174 17 R HA -0.177 4.163 4.340 -0.000 0.000 0.253 17 R C 1.591 177.853 176.300 -0.065 0.000 1.165 17 R CA 1.794 57.840 56.100 -0.090 0.000 0.984 17 R CB -1.284 28.958 30.300 -0.097 0.000 0.873 17 R HN 0.351 nan 8.270 nan 0.000 0.456 18 I N 1.244 121.781 120.570 -0.056 0.000 2.908 18 I HA -0.212 3.958 4.170 -0.000 0.000 0.271 18 I C 2.268 178.364 176.117 -0.035 0.000 1.275 18 I CA 1.293 62.568 61.300 -0.041 0.000 1.446 18 I CB -0.415 37.564 38.000 -0.035 0.000 1.092 18 I HN 0.280 nan 8.210 nan 0.000 0.482 19 K N 1.284 121.660 120.400 -0.040 0.000 2.444 19 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 19 K C 0.319 176.898 176.600 -0.034 0.000 1.024 19 K CA -0.144 56.123 56.287 -0.034 0.000 1.077 19 K CB 0.324 32.802 32.500 -0.037 0.000 0.833 19 K HN 0.042 nan 8.250 nan 0.000 0.517 20 R N 1.396 121.874 120.500 -0.038 0.000 2.248 20 R HA 0.140 4.480 4.340 -0.000 0.000 0.337 20 R C -0.819 175.466 176.300 -0.025 0.000 1.085 20 R CA 0.187 56.267 56.100 -0.033 0.000 0.934 20 R CB 0.761 31.037 30.300 -0.040 0.000 1.034 20 R HN -0.026 nan 8.270 nan 0.000 0.465 21 T N -0.154 114.388 114.554 -0.020 0.000 2.921 21 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 21 T C 0.501 175.194 174.700 -0.012 0.000 1.013 21 T CA -0.112 61.978 62.100 -0.015 0.000 0.990 21 T CB 2.003 70.862 68.868 -0.013 0.000 1.023 21 T HN 0.655 nan 8.240 nan 0.000 0.447 22 G N 2.661 111.455 108.800 -0.010 0.000 2.151 22 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.140 22 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.140 22 G C 0.008 174.905 174.900 -0.006 0.000 1.020 22 G CA -0.442 44.654 45.100 -0.007 0.000 0.688 22 G HN 0.852 nan 8.290 nan 0.000 0.500 23 R N -1.460 119.035 120.500 -0.009 0.000 1.881 23 R HA -0.056 4.284 4.340 -0.000 0.000 0.445 23 R C 0.613 176.908 176.300 -0.010 0.000 1.342 23 R CA 0.644 56.738 56.100 -0.009 0.000 1.456 23 R CB -0.452 29.844 30.300 -0.007 0.000 3.510 23 R HN 1.221 nan 8.270 nan 0.000 0.462 24 L N -0.960 120.256 121.223 -0.013 0.000 2.826 24 L HA -0.254 4.086 4.340 -0.000 0.000 0.520 24 L C 0.361 177.217 176.870 -0.023 0.000 1.002 24 L CA 1.748 56.579 54.840 -0.016 0.000 1.275 24 L CB -1.095 40.958 42.059 -0.009 0.000 1.319 24 L HN 0.954 nan 8.230 nan 0.000 0.648 25 R N 3.290 123.767 120.500 -0.039 0.000 2.837 25 R HA 0.884 5.224 4.340 -0.000 0.000 0.271 25 R C -0.982 175.258 176.300 -0.101 0.000 0.993 25 R CA -1.109 54.953 56.100 -0.064 0.000 0.931 25 R CB 2.107 32.365 30.300 -0.070 0.000 1.206 25 R HN 0.466 nan 8.270 nan 0.000 0.474 26 L N 2.424 123.538 121.223 -0.182 0.000 2.313 26 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 26 L C -0.890 175.767 176.870 -0.355 0.000 1.028 26 L CA -0.466 54.219 54.840 -0.258 0.000 0.871 26 L CB 1.647 43.508 42.059 -0.329 0.000 1.242 26 L HN 0.818 nan 8.230 nan 0.000 0.434 27 S N 3.070 118.653 115.700 -0.193 0.000 2.430 27 S HA 0.282 4.752 4.470 -0.000 0.000 0.282 27 S C 0.238 174.787 174.600 -0.084 0.000 1.186 27 S CA -0.498 57.616 58.200 -0.143 0.000 1.060 27 S CB 0.780 63.943 63.200 -0.061 0.000 0.966 27 S HN 0.416 nan 8.310 nan 0.000 0.501 28 V N 4.149 124.008 119.914 -0.092 0.000 3.403 28 V HA 0.559 4.679 4.120 -0.000 0.000 0.305 28 V C -0.232 175.967 176.094 0.176 0.000 1.060 28 V CA -0.645 61.687 62.300 0.053 0.000 1.053 28 V CB 0.954 32.837 31.823 0.101 0.000 1.198 28 V HN 0.833 nan 8.190 nan 0.000 0.447 29 F N 1.689 121.655 119.950 0.026 0.000 3.395 29 F HA 0.451 4.978 4.527 -0.000 0.000 0.382 29 F C -0.292 175.502 175.800 -0.009 0.000 1.264 29 F CA -0.981 57.005 58.000 -0.024 0.000 1.277 29 F CB 0.655 39.575 39.000 -0.133 0.000 1.780 29 F HN 0.409 nan 8.300 nan 0.000 0.691 30 R N 4.162 124.937 120.500 0.458 0.000 2.429 30 R HA 0.307 4.647 4.340 -0.000 0.000 0.302 30 R C -0.580 175.931 176.300 0.351 0.000 1.268 30 R CA 0.243 56.531 56.100 0.313 0.000 1.090 30 R CB 0.540 30.953 30.300 0.187 0.000 1.102 30 R HN 0.500 nan 8.270 nan 0.000 0.522 31 S N 2.574 118.428 115.700 0.257 0.000 2.730 31 S HA 0.320 4.790 4.470 -0.000 0.000 0.284 31 S C 1.384 176.045 174.600 0.102 0.000 1.153 31 S CA -0.812 57.492 58.200 0.173 0.000 0.995 31 S CB 0.641 63.763 63.200 -0.130 0.000 1.058 31 S HN 0.626 nan 8.310 nan 0.000 0.552 32 L N 1.402 122.669 121.223 0.073 0.000 2.012 32 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 32 L C 2.294 179.199 176.870 0.058 0.000 1.073 32 L CA 1.564 56.437 54.840 0.055 0.000 0.748 32 L CB -0.457 41.622 42.059 0.033 0.000 0.891 32 L HN 0.669 nan 8.230 nan 0.000 0.431 33 K N -2.325 118.105 120.400 0.050 0.000 2.214 33 K HA 0.168 4.488 4.320 -0.000 0.000 0.201 33 K C 0.511 177.296 176.600 0.308 0.000 1.049 33 K CA 0.324 56.674 56.287 0.105 0.000 0.978 33 K CB 0.290 32.780 32.500 -0.017 0.000 0.842 33 K HN 0.345 nan 8.250 nan 0.000 0.474 34 H N -0.860 118.246 119.070 0.059 0.000 2.754 34 H HA 0.476 5.032 4.556 -0.000 0.000 0.352 34 H C -1.125 174.274 175.328 0.117 0.000 1.213 34 H CA -1.047 55.073 56.048 0.120 0.000 1.244 34 H CB 2.604 32.523 29.762 0.261 0.000 1.843 34 H HN -0.092 nan 8.280 nan 0.000 0.587 35 I N 2.389 123.148 120.570 0.315 0.000 2.595 35 I HA 0.149 4.319 4.170 -0.000 0.000 0.276 35 I C -1.358 174.968 176.117 0.348 0.000 1.109 35 I CA -0.585 60.862 61.300 0.246 0.000 1.084 35 I CB 0.021 38.113 38.000 0.153 0.000 1.206 35 I HN 0.412 nan 8.210 nan 0.000 0.486 36 Y N 5.087 125.364 120.300 -0.038 0.000 2.299 36 Y HA 0.694 5.244 4.550 -0.000 0.000 0.335 36 Y C 0.672 176.604 175.900 0.052 0.000 1.287 36 Y CA -1.794 56.298 58.100 -0.013 0.000 1.424 36 Y CB 0.885 39.313 38.460 -0.052 0.000 1.326 36 Y HN 0.572 nan 8.280 nan 0.000 0.567 37 A N 1.832 124.770 122.820 0.198 0.000 2.579 37 A HA 0.402 4.722 4.320 -0.000 0.000 0.288 37 A C -0.583 177.029 177.584 0.045 0.000 1.079 37 A CA -0.879 51.215 52.037 0.095 0.000 0.889 37 A CB 0.329 19.362 19.000 0.054 0.000 1.439 37 A HN 0.768 nan 8.150 nan 0.000 0.399 38 Q N 0.533 120.356 119.800 0.037 0.000 2.286 38 Q HA 0.734 5.074 4.340 -0.000 0.000 0.169 38 Q C -0.558 175.425 176.000 -0.028 0.000 1.082 38 Q CA -0.381 55.430 55.803 0.013 0.000 1.101 38 Q CB 0.889 29.642 28.738 0.025 0.000 1.877 38 Q HN 0.693 nan 8.270 nan 0.000 0.561 39 I N 1.155 121.709 120.570 -0.027 0.000 2.672 39 I HA 0.195 4.365 4.170 -0.000 0.000 0.274 39 I C -1.053 175.049 176.117 -0.024 0.000 1.349 39 I CA -0.119 61.158 61.300 -0.039 0.000 1.149 39 I CB 1.020 39.003 38.000 -0.030 0.000 1.435 39 I HN 0.538 nan 8.210 nan 0.000 0.444 40 I N 1.728 122.281 120.570 -0.028 0.000 3.264 40 I HA 0.811 4.981 4.170 -0.000 0.000 0.309 40 I C -1.497 174.609 176.117 -0.019 0.000 1.099 40 I CA -0.540 60.749 61.300 -0.019 0.000 0.989 40 I CB 2.431 40.422 38.000 -0.015 0.000 1.250 40 I HN 0.374 nan 8.210 nan 0.000 0.478 41 D N 1.131 121.523 120.400 -0.014 0.000 2.757 41 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 41 D C -1.479 174.814 176.300 -0.012 0.000 1.168 41 D CA -0.234 53.758 54.000 -0.013 0.000 0.870 41 D CB 1.947 42.742 40.800 -0.009 0.000 1.411 41 D HN 0.588 nan 8.370 nan 0.000 0.525 42 D N 1.807 122.199 120.400 -0.013 0.000 2.329 42 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 42 D C 0.715 177.009 176.300 -0.009 0.000 1.111 42 D CA -0.139 53.853 54.000 -0.012 0.000 0.941 42 D CB 1.006 41.797 40.800 -0.015 0.000 1.169 42 D HN 0.650 nan 8.370 nan 0.000 0.441 43 E N -0.867 119.328 120.200 -0.008 0.000 4.201 43 E HA -0.283 4.067 4.350 -0.000 0.000 0.387 43 E C 0.675 177.272 176.600 -0.005 0.000 0.566 43 E CA 0.929 57.325 56.400 -0.006 0.000 1.404 43 E CB -0.303 29.393 29.700 -0.006 0.000 1.860 43 E HN 0.259 nan 8.360 nan 0.000 0.379 44 K N -0.755 119.642 120.400 -0.005 0.000 2.306 44 K HA 0.226 4.546 4.320 -0.000 0.000 0.200 44 K C 1.280 177.878 176.600 -0.003 0.000 1.083 44 K CA 1.165 57.450 56.287 -0.004 0.000 0.959 44 K CB 0.375 32.873 32.500 -0.004 0.000 0.994 44 K HN 0.420 nan 8.250 nan 0.000 0.492 45 G N 2.039 110.836 108.800 -0.004 0.000 2.212 45 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.255 45 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.255 45 G C 0.185 175.084 174.900 -0.001 0.000 1.062 45 G CA 0.501 45.599 45.100 -0.003 0.000 0.815 45 G HN 0.087 nan 8.290 nan 0.000 0.497 46 V N -1.886 118.027 119.914 -0.002 0.000 3.624 46 V HA 0.949 5.069 4.120 -0.000 0.000 0.297 46 V C 0.575 176.669 176.094 -0.000 0.000 1.319 46 V CA -0.152 62.148 62.300 0.000 0.000 0.990 46 V CB 1.863 33.685 31.823 -0.000 0.000 1.247 46 V HN 0.393 nan 8.190 nan 0.000 0.476 47 T N 1.025 115.579 114.554 0.001 0.000 3.233 47 T HA 0.299 4.649 4.350 -0.000 0.000 0.324 47 T C 0.373 175.073 174.700 -0.001 0.000 0.992 47 T CA -0.322 61.778 62.100 0.000 0.000 1.414 47 T CB 0.820 69.691 68.868 0.006 0.000 0.935 47 T HN 0.333 nan 8.240 nan 0.000 0.544 48 L N 1.918 123.139 121.223 -0.003 0.000 2.030 48 L HA -0.129 4.211 4.340 -0.000 0.000 0.222 48 L C 1.335 178.203 176.870 -0.003 0.000 1.082 48 L CA 1.995 56.833 54.840 -0.003 0.000 0.785 48 L CB -0.755 41.301 42.059 -0.004 0.000 0.895 48 L HN 0.448 nan 8.230 nan 0.000 0.439 49 V N -3.174 116.737 119.914 -0.004 0.000 3.221 49 V HA 0.868 4.988 4.120 -0.000 0.000 0.305 49 V C -0.497 175.595 176.094 -0.003 0.000 1.263 49 V CA -0.194 62.104 62.300 -0.004 0.000 1.048 49 V CB 1.751 33.572 31.823 -0.004 0.000 1.203 49 V HN 0.291 nan 8.190 nan 0.000 0.476 50 S N -0.954 114.743 115.700 -0.005 0.000 2.744 50 S HA 0.679 5.149 4.470 -0.000 0.000 0.310 50 S C -1.092 173.500 174.600 -0.012 0.000 0.896 50 S CA -0.106 58.092 58.200 -0.003 0.000 0.807 50 S CB 0.365 63.565 63.200 -0.000 0.000 1.007 50 S HN 2.249 nan 8.310 nan 0.000 0.483 51 A N 2.053 124.866 122.820 -0.012 0.000 2.459 51 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 51 A C -0.131 177.428 177.584 -0.043 0.000 1.039 51 A CA -0.587 51.432 52.037 -0.029 0.000 0.698 51 A CB 1.699 20.690 19.000 -0.016 0.000 1.261 51 A HN 1.137 nan 8.150 nan 0.000 0.405 52 S N 0.090 115.726 115.700 -0.106 0.000 2.677 52 S HA 0.722 5.192 4.470 -0.000 0.000 0.290 52 S C 1.137 175.627 174.600 -0.183 0.000 1.124 52 S CA 0.110 58.191 58.200 -0.199 0.000 1.017 52 S CB 1.393 64.377 63.200 -0.360 0.000 1.215 52 S HN 0.994 nan 8.310 nan 0.000 0.524 53 S N -0.330 115.203 115.700 -0.279 0.000 3.164 53 S HA 0.250 4.720 4.470 -0.000 0.000 0.198 53 S C 1.405 175.740 174.600 -0.441 0.000 1.108 53 S CA -0.352 57.664 58.200 -0.308 0.000 1.501 53 S CB -0.636 62.361 63.200 -0.338 0.000 0.788 53 S HN 0.497 nan 8.310 nan 0.000 0.552 54 L N 1.762 122.507 121.223 -0.796 0.000 2.349 54 L HA 0.078 4.418 4.340 -0.000 0.000 0.220 54 L C 2.065 178.744 176.870 -0.318 0.000 1.130 54 L CA 1.856 56.381 54.840 -0.526 0.000 0.791 54 L CB -1.877 39.876 42.059 -0.509 0.000 0.918 54 L HN 0.681 nan 8.230 nan 0.000 0.444 55 A N -0.690 121.918 122.820 -0.353 0.000 2.247 55 A HA -0.020 4.300 4.320 -0.000 0.000 0.205 55 A C 1.405 178.886 177.584 -0.172 0.000 1.261 55 A CA 0.508 52.439 52.037 -0.175 0.000 0.853 55 A CB -0.652 18.189 19.000 -0.265 0.000 0.793 55 A HN 0.466 nan 8.150 nan 0.000 0.487 56 L N -1.843 119.280 121.223 -0.167 0.000 3.165 56 L HA 0.287 4.627 4.340 -0.000 0.000 0.327 56 L C 0.612 177.422 176.870 -0.100 0.000 1.294 56 L CA -0.301 54.468 54.840 -0.119 0.000 0.838 56 L CB 0.230 42.218 42.059 -0.119 0.000 1.274 56 L HN 0.141 nan 8.230 nan 0.000 0.590 57 K N 0.578 120.924 120.400 -0.090 0.000 2.938 57 K HA -0.233 4.087 4.320 -0.000 0.000 0.250 57 K C 0.257 176.813 176.600 -0.074 0.000 0.939 57 K CA 0.694 56.941 56.287 -0.067 0.000 0.694 57 K CB -0.968 31.504 32.500 -0.046 0.000 1.267 57 K HN 0.500 nan 8.250 nan 0.000 0.483 58 L N 0.687 121.844 121.223 -0.109 0.000 2.475 58 L HA 0.150 4.490 4.340 -0.000 0.000 0.212 58 L C 1.457 178.280 176.870 -0.079 0.000 1.204 58 L CA 0.669 55.451 54.840 -0.097 0.000 0.843 58 L CB 0.094 42.080 42.059 -0.123 0.000 1.360 58 L HN 0.210 nan 8.230 nan 0.000 0.527 59 K N -1.329 119.032 120.400 -0.065 0.000 2.679 59 K HA 0.482 4.802 4.320 -0.000 0.000 0.280 59 K C -0.689 175.885 176.600 -0.043 0.000 1.040 59 K CA 0.001 56.261 56.287 -0.044 0.000 1.002 59 K CB 0.129 32.610 32.500 -0.033 0.000 1.276 59 K HN 0.748 nan 8.250 nan 0.000 0.492 60 G N 0.893 109.678 108.800 -0.024 0.000 2.738 60 G HA2 0.211 4.171 3.960 -0.000 0.000 0.281 60 G HA3 0.211 4.171 3.960 -0.000 0.000 0.281 60 G C -0.786 174.111 174.900 -0.004 0.000 1.527 60 G CA -0.347 44.747 45.100 -0.011 0.000 1.132 60 G HN 0.675 nan 8.290 nan 0.000 0.569 61 N N 1.789 120.488 118.700 -0.002 0.000 2.539 61 N HA 0.043 4.783 4.740 -0.000 0.000 0.326 61 N C 0.903 176.416 175.510 0.005 0.000 0.622 61 N CA 0.679 53.730 53.050 0.001 0.000 1.237 61 N CB 0.109 38.593 38.487 -0.005 0.000 1.806 61 N HN 0.481 nan 8.380 nan 0.000 1.552 62 K N -1.383 119.017 120.400 0.001 0.000 8.084 62 K HA -0.158 4.162 4.320 -0.000 0.000 0.197 62 K C 1.278 177.875 176.600 -0.004 0.000 1.589 62 K CA 1.094 57.385 56.287 0.006 0.000 0.954 62 K CB -1.717 30.789 32.500 0.011 0.000 0.365 62 K HN 0.261 nan 8.250 nan 0.000 0.433 63 T N 0.292 114.836 114.554 -0.017 0.000 2.665 63 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 63 T C 1.606 176.292 174.700 -0.023 0.000 1.035 63 T CA 2.109 64.190 62.100 -0.032 0.000 1.151 63 T CB -0.330 68.509 68.868 -0.049 0.000 0.862 63 T HN 0.352 nan 8.240 nan 0.000 0.438 64 E N 0.780 120.969 120.200 -0.017 0.000 2.077 64 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 64 E C 2.414 179.008 176.600 -0.011 0.000 0.989 64 E CA 0.989 57.381 56.400 -0.014 0.000 0.800 64 E CB -0.628 29.065 29.700 -0.012 0.000 0.746 64 E HN 0.361 nan 8.360 nan 0.000 0.452 65 V N 1.399 121.306 119.914 -0.012 0.000 2.231 65 V HA -0.396 3.724 4.120 -0.000 0.000 0.250 65 V C 2.268 178.359 176.094 -0.005 0.000 1.058 65 V CA 2.067 64.358 62.300 -0.015 0.000 1.022 65 V CB -1.135 30.677 31.823 -0.020 0.000 0.640 65 V HN 0.423 nan 8.190 nan 0.000 0.445 66 A N 0.573 123.396 122.820 0.005 0.000 1.863 66 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 66 A C 2.273 179.870 177.584 0.021 0.000 1.233 66 A CA 2.817 54.867 52.037 0.022 0.000 0.655 66 A CB -0.775 18.235 19.000 0.017 0.000 0.839 66 A HN 0.560 nan 8.150 nan 0.000 0.454 67 R N -0.507 119.999 120.500 0.009 0.000 2.191 67 R HA -0.293 4.047 4.340 -0.000 0.000 0.248 67 R C 2.361 178.670 176.300 0.014 0.000 1.127 67 R CA 2.203 58.310 56.100 0.012 0.000 0.943 67 R CB -1.070 29.232 30.300 0.002 0.000 0.891 67 R HN 0.817 nan 8.270 nan 0.000 0.439 68 Q N 0.300 120.103 119.800 0.005 0.000 1.941 68 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 68 Q C 2.280 178.281 176.000 0.002 0.000 0.982 68 Q CA 1.428 57.231 55.803 -0.000 0.000 0.839 68 Q CB -0.496 28.235 28.738 -0.010 0.000 0.904 68 Q HN 0.228 nan 8.270 nan 0.000 0.427 69 V N 1.135 121.047 119.914 -0.003 0.000 2.794 69 V HA -0.200 3.920 4.120 -0.000 0.000 0.260 69 V C 1.661 177.767 176.094 0.021 0.000 1.103 69 V CA 2.176 64.474 62.300 -0.003 0.000 1.125 69 V CB -0.777 31.041 31.823 -0.008 0.000 0.702 69 V HN 0.517 nan 8.190 nan 0.000 0.494 70 G N -0.554 108.268 108.800 0.035 0.000 2.518 70 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 70 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 70 G C 1.557 176.486 174.900 0.049 0.000 1.226 70 G CA 0.543 45.680 45.100 0.061 0.000 0.822 70 G HN 0.434 nan 8.290 nan 0.000 0.546 71 R N 0.660 121.183 120.500 0.038 0.000 2.117 71 R HA -0.033 4.307 4.340 -0.000 0.000 0.243 71 R C 2.912 179.224 176.300 0.020 0.000 1.143 71 R CA 1.335 57.453 56.100 0.030 0.000 0.968 71 R CB -0.418 29.895 30.300 0.021 0.000 0.863 71 R HN 0.360 nan 8.270 nan 0.000 0.444 72 A N 1.103 123.931 122.820 0.013 0.000 1.852 72 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 72 A C 2.101 179.689 177.584 0.006 0.000 1.215 72 A CA 1.703 53.742 52.037 0.003 0.000 0.641 72 A CB -0.999 17.997 19.000 -0.007 0.000 0.838 72 A HN 0.371 nan 8.150 nan 0.000 0.450 73 L N -0.823 120.405 121.223 0.010 0.000 2.021 73 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 73 L C 2.936 179.815 176.870 0.015 0.000 1.074 73 L CA 1.841 56.687 54.840 0.010 0.000 0.760 73 L CB -0.556 41.512 42.059 0.015 0.000 0.889 73 L HN 0.498 nan 8.230 nan 0.000 0.433 74 A N -0.407 122.428 122.820 0.025 0.000 1.971 74 A HA -0.374 3.946 4.320 -0.000 0.000 0.222 74 A C 2.058 179.653 177.584 0.018 0.000 1.182 74 A CA 2.318 54.372 52.037 0.028 0.000 0.649 74 A CB -0.759 18.262 19.000 0.036 0.000 0.818 74 A HN 0.686 nan 8.150 nan 0.000 0.458 75 E N -0.055 120.153 120.200 0.013 0.000 2.021 75 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 75 E C 1.945 178.548 176.600 0.006 0.000 1.015 75 E CA 1.843 58.248 56.400 0.008 0.000 0.824 75 E CB -0.199 29.503 29.700 0.004 0.000 0.762 75 E HN 0.635 nan 8.360 nan 0.000 0.454 76 K N 0.094 120.496 120.400 0.003 0.000 2.189 76 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 76 K C 2.150 178.752 176.600 0.004 0.000 1.046 76 K CA 1.152 57.440 56.287 0.001 0.000 0.928 76 K CB -0.296 32.203 32.500 -0.001 0.000 0.720 76 K HN 0.230 nan 8.250 nan 0.000 0.458 77 A N 1.832 124.656 122.820 0.007 0.000 1.845 77 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 77 A C 1.745 179.333 177.584 0.008 0.000 1.195 77 A CA 1.047 53.088 52.037 0.008 0.000 0.616 77 A CB -0.590 18.418 19.000 0.013 0.000 0.832 77 A HN 0.210 nan 8.150 nan 0.000 0.443 78 L N -0.653 120.576 121.223 0.010 0.000 2.933 78 L HA 0.230 4.570 4.340 -0.000 0.000 0.258 78 L C 0.842 177.716 176.870 0.006 0.000 1.253 78 L CA 0.486 55.332 54.840 0.009 0.000 1.096 78 L CB -0.729 41.337 42.059 0.011 0.000 1.432 78 L HN 0.486 nan 8.230 nan 0.000 0.418 79 A N 0.180 123.003 122.820 0.005 0.000 2.556 79 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 79 A C 0.353 177.938 177.584 0.002 0.000 1.156 79 A CA -0.274 51.765 52.037 0.003 0.000 1.290 79 A CB 0.042 19.043 19.000 0.002 0.000 1.169 79 A HN 0.366 nan 8.150 nan 0.000 0.468 80 L N -1.168 120.057 121.223 0.002 0.000 3.826 80 L HA 0.349 4.689 4.340 -0.000 0.000 0.362 80 L C 1.241 178.112 176.870 0.002 0.000 1.235 80 L CA 0.423 55.264 54.840 0.002 0.000 1.207 80 L CB 1.123 43.182 42.059 0.001 0.000 1.518 80 L HN 0.858 nan 8.230 nan 0.000 0.628 81 G N 1.577 110.379 108.800 0.003 0.000 2.221 81 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.265 81 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.265 81 G C -0.111 174.791 174.900 0.003 0.000 1.041 81 G CA 0.109 45.210 45.100 0.003 0.000 0.807 81 G HN 0.163 nan 8.290 nan 0.000 0.502 82 I N 0.295 120.868 120.570 0.004 0.000 2.641 82 I HA 0.276 4.446 4.170 -0.000 0.000 0.275 82 I C 0.909 177.031 176.117 0.009 0.000 1.129 82 I CA -0.630 60.673 61.300 0.005 0.000 1.094 82 I CB 0.922 38.924 38.000 0.003 0.000 1.232 82 I HN 0.275 nan 8.210 nan 0.000 0.503 83 K N 5.151 125.557 120.400 0.010 0.000 2.063 83 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 83 K C 0.571 177.182 176.600 0.019 0.000 1.039 83 K CA 0.653 56.948 56.287 0.014 0.000 0.957 83 K CB 0.529 33.036 32.500 0.012 0.000 0.764 83 K HN 0.641 nan 8.250 nan 0.000 0.447 84 Q N 1.511 121.321 119.800 0.017 0.000 2.282 84 Q HA 0.416 4.756 4.340 -0.000 0.000 0.260 84 Q C -0.288 175.724 176.000 0.020 0.000 0.964 84 Q CA -0.821 54.995 55.803 0.021 0.000 0.880 84 Q CB 2.099 30.847 28.738 0.018 0.000 1.286 84 Q HN 0.127 nan 8.270 nan 0.000 0.445 85 V N -1.269 118.662 119.914 0.028 0.000 4.306 85 V HA 0.984 5.104 4.120 -0.000 0.000 0.303 85 V C -1.013 175.102 176.094 0.034 0.000 1.454 85 V CA -0.624 61.689 62.300 0.022 0.000 0.910 85 V CB 1.002 32.833 31.823 0.013 0.000 1.241 85 V HN 0.986 nan 8.190 nan 0.000 0.466 86 A N -0.472 122.366 122.820 0.031 0.000 2.437 86 A HA 0.785 5.105 4.320 -0.000 0.000 0.293 86 A C -1.086 176.536 177.584 0.064 0.000 1.038 86 A CA -0.383 51.684 52.037 0.049 0.000 0.708 86 A CB 1.059 20.068 19.000 0.015 0.000 1.251 86 A HN 0.876 nan 8.150 nan 0.000 0.409 87 F N 1.546 121.490 119.950 -0.010 0.000 2.380 87 F HA 0.389 4.916 4.527 -0.000 0.000 0.295 87 F C 1.069 176.845 175.800 -0.041 0.000 1.292 87 F CA 1.863 59.864 58.000 0.003 0.000 1.248 87 F CB 0.661 39.688 39.000 0.044 0.000 1.338 87 F HN 0.822 nan 8.300 nan 0.000 0.524 88 D N -0.399 119.973 120.400 -0.047 0.000 4.725 88 D HA 0.198 4.838 4.640 -0.000 0.000 0.263 88 D C -1.188 175.112 176.300 0.001 0.000 1.787 88 D CA -0.019 53.937 54.000 -0.073 0.000 1.071 88 D CB 0.419 41.110 40.800 -0.181 0.000 1.722 88 D HN 0.392 nan 8.370 nan 0.000 0.635 89 R N -0.229 120.243 120.500 -0.047 0.000 1.449 89 R HA 0.026 4.366 4.340 -0.000 0.000 0.409 89 R C 0.580 176.896 176.300 0.025 0.000 1.293 89 R CA 1.085 57.216 56.100 0.052 0.000 1.031 89 R CB -1.433 29.036 30.300 0.282 0.000 3.144 89 R HN 0.523 nan 8.270 nan 0.000 0.495 90 G N 5.050 113.824 108.800 -0.042 0.000 2.798 90 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.202 90 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.202 90 G C -1.577 173.361 174.900 0.063 0.000 1.432 90 G CA 0.475 45.526 45.100 -0.081 0.000 0.861 90 G HN 0.624 nan 8.290 nan 0.000 0.598 91 P HA 0.056 nan 4.420 nan 0.000 0.252 91 P C -0.534 176.875 177.300 0.182 0.000 1.635 91 P CA 0.139 63.293 63.100 0.091 0.000 1.206 91 P CB -0.339 31.441 31.700 0.134 0.000 1.911 92 Y N 1.414 121.746 120.300 0.052 0.000 2.254 92 Y HA 0.317 4.867 4.550 -0.000 0.000 0.274 92 Y C 0.827 176.800 175.900 0.120 0.000 1.093 92 Y CA -0.297 57.866 58.100 0.104 0.000 1.105 92 Y CB -1.022 37.532 38.460 0.156 0.000 1.041 92 Y HN 0.013 nan 8.280 nan 0.000 0.489 93 K N 0.452 120.140 120.400 -1.186 0.000 4.278 93 K HA -0.269 4.051 4.320 -0.000 0.000 0.306 93 K C -1.140 175.301 176.600 -0.264 0.000 1.041 93 K CA 0.858 56.686 56.287 -0.765 0.000 0.957 93 K CB -2.558 29.781 32.500 -0.268 0.000 1.522 93 K HN 0.698 nan 8.250 nan 0.000 0.437 94 Y N 3.557 123.692 120.300 -0.275 0.000 2.813 94 Y HA 0.076 4.626 4.550 -0.000 0.000 0.394 94 Y C 0.073 176.025 175.900 0.086 0.000 1.407 94 Y CA 1.344 59.506 58.100 0.103 0.000 1.878 94 Y CB -0.123 38.441 38.460 0.173 0.000 1.310 94 Y HN 0.471 nan 8.280 nan 0.000 0.470 95 H N 3.618 122.572 119.070 -0.193 0.000 3.140 95 H HA 0.483 5.039 4.556 -0.000 0.000 0.336 95 H C 0.240 175.479 175.328 -0.148 0.000 1.142 95 H CA -0.347 55.608 56.048 -0.154 0.000 1.308 95 H CB 1.008 30.728 29.762 -0.070 0.000 1.970 95 H HN 0.717 nan 8.280 nan 0.000 0.521 96 G N 3.636 112.018 108.800 -0.697 0.000 2.728 96 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.269 96 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.269 96 G C 0.377 175.113 174.900 -0.273 0.000 1.334 96 G CA 0.518 45.313 45.100 -0.508 0.000 0.974 96 G HN 0.941 nan 8.290 nan 0.000 0.550 97 R N 1.933 122.330 120.500 -0.172 0.000 2.479 97 R HA 0.291 4.631 4.340 -0.000 0.000 0.212 97 R C 1.805 178.043 176.300 -0.103 0.000 1.367 97 R CA 1.288 57.336 56.100 -0.087 0.000 1.290 97 R CB -1.478 28.817 30.300 -0.008 0.000 0.876 97 R HN 0.894 nan 8.270 nan 0.000 0.486 98 V N 0.874 120.652 119.914 -0.226 0.000 2.314 98 V HA -0.473 3.647 4.120 -0.000 0.000 0.256 98 V C 0.915 176.913 176.094 -0.160 0.000 1.090 98 V CA 2.516 64.617 62.300 -0.331 0.000 1.105 98 V CB -0.456 31.204 31.823 -0.272 0.000 0.785 98 V HN 0.799 nan 8.190 nan 0.000 0.464 99 K N -2.120 118.263 120.400 -0.029 0.000 3.161 99 K HA -0.205 4.115 4.320 -0.000 0.000 0.270 99 K C 0.328 176.970 176.600 0.071 0.000 1.115 99 K CA 0.889 57.220 56.287 0.073 0.000 0.789 99 K CB -2.186 30.448 32.500 0.222 0.000 1.256 99 K HN 0.868 nan 8.250 nan 0.000 0.492 100 A N 1.043 123.878 122.820 0.025 0.000 2.711 100 A HA 0.197 4.517 4.320 -0.000 0.000 0.242 100 A C 0.874 178.492 177.584 0.056 0.000 1.607 100 A CA -0.261 51.802 52.037 0.044 0.000 1.370 100 A CB -0.872 18.147 19.000 0.031 0.000 0.934 100 A HN 0.401 nan 8.150 nan 0.000 0.628 101 L N -1.898 119.371 121.223 0.078 0.000 2.559 101 L HA 0.461 4.801 4.340 -0.000 0.000 0.282 101 L C 0.802 177.708 176.870 0.060 0.000 1.232 101 L CA 0.067 54.949 54.840 0.070 0.000 0.885 101 L CB -0.959 41.153 42.059 0.088 0.000 1.131 101 L HN 0.361 nan 8.230 nan 0.000 0.498 102 A N 2.720 125.566 122.820 0.044 0.000 2.227 102 A HA 0.323 4.643 4.320 -0.000 0.000 0.279 102 A C 0.916 178.524 177.584 0.041 0.000 1.367 102 A CA 0.542 52.601 52.037 0.037 0.000 0.824 102 A CB -0.338 18.678 19.000 0.027 0.000 1.214 102 A HN 1.197 nan 8.150 nan 0.000 0.514 103 E N -1.487 118.732 120.200 0.032 0.000 3.737 103 E HA -0.263 4.087 4.350 -0.000 0.000 0.305 103 E C 0.759 177.384 176.600 0.041 0.000 1.564 103 E CA 1.503 57.922 56.400 0.031 0.000 2.259 103 E CB -1.765 27.951 29.700 0.026 0.000 1.972 103 E HN 2.653 nan 8.360 nan 0.000 0.425 104 G N 0.441 109.263 108.800 0.038 0.000 2.354 104 G HA2 0.041 4.001 3.960 -0.000 0.000 0.278 104 G HA3 0.041 4.001 3.960 -0.000 0.000 0.278 104 G C 0.799 175.727 174.900 0.046 0.000 0.953 104 G CA 1.085 46.212 45.100 0.045 0.000 1.346 104 G HN 1.616 nan 8.290 nan 0.000 0.467 105 A N 2.005 124.846 122.820 0.034 0.000 2.310 105 A HA -0.055 4.265 4.320 -0.000 0.000 0.206 105 A C 2.317 179.922 177.584 0.035 0.000 1.253 105 A CA 1.775 53.831 52.037 0.030 0.000 0.768 105 A CB -0.219 18.794 19.000 0.022 0.000 0.755 105 A HN 0.807 nan 8.150 nan 0.000 0.505 106 R N 0.277 120.806 120.500 0.048 0.000 2.211 106 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 106 R C 0.041 176.372 176.300 0.053 0.000 1.144 106 R CA 1.501 57.636 56.100 0.057 0.000 0.992 106 R CB -0.601 29.753 30.300 0.091 0.000 0.869 106 R HN 0.641 nan 8.270 nan 0.000 0.462 107 E N -2.450 117.778 120.200 0.047 0.000 7.597 107 E HA -0.099 4.251 4.350 -0.000 0.000 0.453 107 E C -0.527 176.092 176.600 0.032 0.000 0.390 107 E CA 1.276 57.695 56.400 0.031 0.000 0.710 107 E CB -0.987 28.724 29.700 0.018 0.000 0.966 107 E HN 0.668 nan 8.360 nan 0.000 0.263 108 G N 0.000 108.810 108.800 0.017 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925