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 3b5t_1_D DATA FIRST_RESID 2 DATA SEQUENCE DIKELHVKTV KRGENVTXEc SXSKVKDKNK LAWYRQSFGK VPQYFVRYYS DATA SEQUENCE SNSGYKFAEG FKDSRFSXTV NDQKFDLNII GTREDDGGEY FcGEVEGNTI DATA SEQUENCE KFTSGTRLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.295 176.300 -0.009 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 3 I N 0.644 121.207 120.570 -0.011 0.000 2.598 3 I HA 0.198 4.367 4.170 -0.001 0.000 0.284 3 I C -0.209 175.900 176.117 -0.013 0.000 1.140 3 I CA 0.217 61.509 61.300 -0.014 0.000 1.420 3 I CB 0.114 38.104 38.000 -0.016 0.000 1.387 3 I HN 0.382 nan 8.210 nan 0.000 0.553 4 K N 6.727 127.118 120.400 -0.015 0.000 2.207 4 K HA 0.397 4.717 4.320 -0.001 0.000 0.255 4 K C -0.757 175.824 176.600 -0.032 0.000 0.941 4 K CA -0.653 55.623 56.287 -0.019 0.000 0.825 4 K CB 1.192 33.687 32.500 -0.007 0.000 1.119 4 K HN 0.576 nan 8.250 nan 0.000 0.430 5 E N 2.834 123.002 120.200 -0.053 0.000 2.331 5 E HA 0.152 4.501 4.350 -0.001 0.000 0.272 5 E C -0.457 176.073 176.600 -0.116 0.000 1.036 5 E CA -0.459 55.903 56.400 -0.063 0.000 0.864 5 E CB 0.946 30.613 29.700 -0.056 0.000 1.035 5 E HN 0.395 nan 8.360 nan 0.000 0.408 6 L N 3.036 124.233 121.223 -0.044 0.000 2.439 6 L HA 0.116 4.455 4.340 -0.001 0.000 0.269 6 L C 0.176 176.994 176.870 -0.087 0.000 1.179 6 L CA -0.174 54.655 54.840 -0.018 0.000 0.828 6 L CB 0.047 42.175 42.059 0.115 0.000 1.106 6 L HN 0.518 nan 8.230 nan 0.000 0.467 7 H N 0.802 119.943 119.070 0.118 0.000 2.764 7 H HA 0.213 4.768 4.556 -0.001 0.000 0.341 7 H C -0.459 174.911 175.328 0.070 0.000 1.072 7 H CA -0.322 55.777 56.048 0.084 0.000 1.444 7 H CB 0.774 30.588 29.762 0.087 0.000 1.458 7 H HN 0.192 nan 8.280 nan 0.000 0.572 8 V N 3.883 123.885 119.914 0.148 0.000 2.357 8 V HA 0.201 4.320 4.120 -0.001 0.000 0.284 8 V C 0.016 176.139 176.094 0.048 0.000 1.018 8 V CA -0.728 61.623 62.300 0.085 0.000 0.841 8 V CB 1.075 32.932 31.823 0.056 0.000 0.991 8 V HN 0.661 nan 8.190 nan 0.000 0.437 9 K N 3.039 123.447 120.400 0.014 0.000 2.425 9 K HA 0.519 4.838 4.320 -0.001 0.000 0.259 9 K C -0.426 176.107 176.600 -0.112 0.000 0.978 9 K CA -0.244 56.014 56.287 -0.049 0.000 0.883 9 K CB 1.238 33.696 32.500 -0.070 0.000 1.110 9 K HN 0.684 nan 8.250 nan 0.000 0.436 10 T N 3.803 118.287 114.554 -0.118 0.000 2.743 10 T HA 0.347 4.696 4.350 -0.001 0.000 0.293 10 T C -0.417 174.139 174.700 -0.239 0.000 0.945 10 T CA -0.646 61.352 62.100 -0.171 0.000 1.030 10 T CB 0.664 69.473 68.868 -0.099 0.000 0.912 10 T HN 0.432 nan 8.240 nan 0.000 0.483 11 V N 1.274 120.928 119.914 -0.434 0.000 3.046 11 V HA 0.732 4.852 4.120 -0.001 0.000 0.316 11 V C -0.640 175.201 176.094 -0.422 0.000 1.104 11 V CA -1.329 60.704 62.300 -0.445 0.000 1.006 11 V CB 1.942 33.442 31.823 -0.538 0.000 1.058 11 V HN 0.647 nan 8.190 nan 0.000 0.440 12 K N 0.865 121.157 120.400 -0.181 0.000 2.156 12 K HA 0.514 4.834 4.320 -0.001 0.000 0.254 12 K C -0.298 176.394 176.600 0.155 0.000 0.950 12 K CA -0.885 55.411 56.287 0.015 0.000 0.849 12 K CB 1.966 34.469 32.500 0.005 0.000 1.100 12 K HN 0.761 nan 8.250 nan 0.000 0.434 13 R N 0.625 121.296 120.500 0.285 0.000 2.504 13 R HA -0.084 4.255 4.340 -0.001 0.000 0.291 13 R C 0.630 176.992 176.300 0.104 0.000 0.974 13 R CA 1.784 58.024 56.100 0.233 0.000 1.077 13 R CB -0.267 30.101 30.300 0.113 0.000 0.926 13 R HN 0.960 nan 8.270 nan 0.000 0.407 14 G N 2.759 111.607 108.800 0.080 0.000 2.234 14 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.235 14 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.235 14 G C 0.097 174.993 174.900 -0.007 0.000 0.997 14 G CA 0.220 45.333 45.100 0.021 0.000 0.623 14 G HN 0.683 nan 8.290 nan 0.000 0.514 15 E N 1.045 121.241 120.200 -0.007 0.000 2.415 15 E HA 0.251 4.601 4.350 -0.001 0.000 0.262 15 E C -0.163 176.390 176.600 -0.078 0.000 1.038 15 E CA -0.310 56.060 56.400 -0.051 0.000 0.921 15 E CB 0.184 29.837 29.700 -0.077 0.000 0.950 15 E HN 0.325 nan 8.360 nan 0.000 0.438 16 N N 2.296 120.939 118.700 -0.094 0.000 2.438 16 N HA 0.265 5.005 4.740 -0.001 0.000 0.282 16 N C -1.158 174.264 175.510 -0.147 0.000 1.037 16 N CA -0.354 52.622 53.050 -0.124 0.000 0.942 16 N CB 1.811 40.234 38.487 -0.107 0.000 1.136 16 N HN 0.123 nan 8.380 nan 0.000 0.481 17 V N 1.297 121.094 119.914 -0.195 0.000 2.680 17 V HA 0.601 4.721 4.120 -0.001 0.000 0.309 17 V C 0.295 176.244 176.094 -0.242 0.000 1.052 17 V CA -0.374 61.794 62.300 -0.219 0.000 0.908 17 V CB 2.146 33.812 31.823 -0.261 0.000 1.001 17 V HN 0.685 nan 8.190 nan 0.000 0.431 21 c N 1.963 120.835 118.600 0.453 0.000 2.551 21 c HA 0.695 5.264 4.570 -0.001 0.000 0.332 21 c C -0.050 174.205 174.090 0.275 0.000 1.139 21 c CA -0.021 56.512 56.329 0.340 0.000 1.328 21 c CB 1.201 43.894 42.510 0.305 0.000 1.903 21 c HN 0.770 nan 8.230 nan 0.000 0.459 25 K N 2.248 122.642 120.400 -0.010 0.000 2.397 25 K HA 0.410 4.730 4.320 -0.001 0.000 0.202 25 K C -0.173 176.398 176.600 -0.048 0.000 1.022 25 K CA 0.132 56.404 56.287 -0.024 0.000 1.141 25 K CB 0.725 33.215 32.500 -0.017 0.000 0.857 25 K HN 0.350 nan 8.250 nan 0.000 0.514 26 V N 3.008 122.884 119.914 -0.063 0.000 2.529 26 V HA -0.039 4.081 4.120 -0.001 0.000 0.292 26 V C 1.420 177.449 176.094 -0.108 0.000 1.028 26 V CA 0.392 62.629 62.300 -0.105 0.000 1.074 26 V CB 0.795 32.528 31.823 -0.150 0.000 0.958 26 V HN 0.128 nan 8.190 nan 0.000 0.481 27 K N 2.482 122.815 120.400 -0.112 0.000 2.067 27 K HA 0.088 4.408 4.320 -0.001 0.000 0.203 27 K C 0.472 176.999 176.600 -0.122 0.000 1.048 27 K CA 0.703 56.930 56.287 -0.100 0.000 0.954 27 K CB 0.110 32.559 32.500 -0.085 0.000 0.737 27 K HN 0.704 nan 8.250 nan 0.000 0.444 28 D N 0.474 120.783 120.400 -0.152 0.000 2.476 28 D HA 0.174 4.813 4.640 -0.001 0.000 0.251 28 D C 0.199 176.341 176.300 -0.263 0.000 1.291 28 D CA -0.127 53.770 54.000 -0.173 0.000 0.939 28 D CB 1.081 41.805 40.800 -0.126 0.000 1.221 28 D HN -0.183 nan 8.370 nan 0.000 0.567 29 K N 1.684 121.847 120.400 -0.395 0.000 2.211 29 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 29 K C 1.250 177.482 176.600 -0.614 0.000 1.047 29 K CA 0.653 56.500 56.287 -0.734 0.000 0.935 29 K CB 0.204 31.937 32.500 -1.278 0.000 0.728 29 K HN 0.369 nan 8.250 nan 0.000 0.452 30 N N 1.236 119.770 118.700 -0.277 0.000 2.453 30 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 30 N C 0.738 176.245 175.510 -0.005 0.000 1.041 30 N CA 0.994 54.055 53.050 0.018 0.000 0.900 30 N CB 0.140 38.652 38.487 0.041 0.000 0.961 30 N HN 0.279 nan 8.380 nan 0.000 0.443 31 K N 0.303 120.644 120.400 -0.098 0.000 2.397 31 K HA 0.146 4.465 4.320 -0.001 0.000 0.202 31 K C -0.240 176.299 176.600 -0.101 0.000 1.022 31 K CA -0.279 55.959 56.287 -0.081 0.000 1.141 31 K CB 0.509 32.953 32.500 -0.094 0.000 0.857 31 K HN -0.043 nan 8.250 nan 0.000 0.514 32 L N 1.120 122.245 121.223 -0.163 0.000 2.289 32 L HA 0.504 4.843 4.340 -0.001 0.000 0.285 32 L C -0.805 176.031 176.870 -0.057 0.000 1.049 32 L CA -0.227 54.464 54.840 -0.248 0.000 0.804 32 L CB 1.313 42.987 42.059 -0.642 0.000 1.195 32 L HN 0.104 nan 8.230 nan 0.000 0.428 33 A N 3.513 126.432 122.820 0.165 0.000 2.606 33 A HA 0.640 4.960 4.320 -0.001 0.000 0.293 33 A C -2.089 175.765 177.584 0.450 0.000 1.082 33 A CA -0.637 51.637 52.037 0.396 0.000 0.685 33 A CB 0.501 19.624 19.000 0.204 0.000 1.284 33 A HN 0.658 nan 8.150 nan 0.000 0.408 34 W N -0.022 121.515 121.300 0.396 0.000 2.449 34 W HA 0.664 5.324 4.660 -0.000 0.000 0.331 34 W C -0.861 175.737 176.519 0.133 0.000 1.119 34 W CA 0.423 58.004 57.345 0.393 0.000 1.240 34 W CB 1.219 30.869 29.460 0.317 0.000 1.251 34 W HN 0.594 nan 8.180 nan 0.000 0.576 35 Y N 1.785 122.480 120.300 0.658 0.000 2.409 35 Y HA 0.486 5.035 4.550 -0.001 0.000 0.343 35 Y C 0.118 176.040 175.900 0.037 0.000 0.973 35 Y CA -1.386 56.952 58.100 0.396 0.000 1.064 35 Y CB 1.831 40.577 38.460 0.477 0.000 1.207 35 Y HN 0.228 nan 8.280 nan 0.000 0.452 36 R N 2.604 122.984 120.500 -0.200 0.000 2.494 36 R HA 0.391 4.730 4.340 -0.001 0.000 0.305 36 R C -1.365 174.628 176.300 -0.512 0.000 0.959 36 R CA -0.646 54.993 56.100 -0.768 0.000 0.864 36 R CB 1.411 30.886 30.300 -1.374 0.000 1.159 36 R HN 0.819 nan 8.270 nan 0.000 0.446 37 Q N 3.126 122.557 119.800 -0.615 0.000 2.394 37 Q HA 0.253 4.593 4.340 -0.001 0.000 0.261 37 Q C -1.204 174.619 176.000 -0.296 0.000 1.023 37 Q CA -0.447 55.168 55.803 -0.313 0.000 0.720 37 Q CB 1.727 30.372 28.738 -0.155 0.000 1.241 37 Q HN 0.708 nan 8.270 nan 0.000 0.483 38 S N 2.539 118.122 115.700 -0.195 0.000 2.579 38 S HA 0.123 4.592 4.470 -0.001 0.000 0.275 38 S C -0.114 174.487 174.600 0.003 0.000 1.345 38 S CA -0.357 57.795 58.200 -0.079 0.000 1.031 38 S CB 0.225 63.411 63.200 -0.023 0.000 0.892 38 S HN 0.558 nan 8.310 nan 0.000 0.529 39 F N 2.189 122.111 119.950 -0.047 0.000 2.608 39 F HA 0.363 4.890 4.527 -0.000 0.000 0.380 39 F C 1.449 177.244 175.800 -0.007 0.000 1.083 39 F CA 1.197 59.186 58.000 -0.018 0.000 1.266 39 F CB -0.234 38.765 39.000 -0.001 0.000 1.076 39 F HN 0.813 nan 8.300 nan 0.000 0.574 40 G N 3.355 111.720 108.800 -0.726 0.000 2.162 40 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 40 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 40 G C 0.042 174.826 174.900 -0.194 0.000 0.976 40 G CA 0.201 45.018 45.100 -0.473 0.000 0.655 40 G HN 0.568 nan 8.290 nan 0.000 0.533 41 K N -0.189 120.128 120.400 -0.138 0.000 2.295 41 K HA 0.694 5.014 4.320 -0.001 0.000 0.239 41 K C 0.376 176.951 176.600 -0.041 0.000 0.991 41 K CA -0.976 55.276 56.287 -0.059 0.000 0.845 41 K CB 1.905 34.393 32.500 -0.020 0.000 1.197 41 K HN 0.108 nan 8.250 nan 0.000 0.441 42 V N 3.280 123.194 119.914 -0.000 0.000 2.572 42 V HA 0.088 4.207 4.120 -0.001 0.000 0.291 42 V C -1.979 174.157 176.094 0.069 0.000 1.039 42 V CA -1.275 61.044 62.300 0.032 0.000 1.055 42 V CB 0.268 32.120 31.823 0.048 0.000 0.969 42 V HN 0.578 nan 8.190 nan 0.000 0.482 43 P HA 0.165 nan 4.420 nan 0.000 0.267 43 P C -0.677 176.769 177.300 0.244 0.000 1.200 43 P CA 0.069 63.268 63.100 0.165 0.000 0.772 43 P CB 0.424 32.276 31.700 0.252 0.000 0.855 44 Q N 1.144 121.105 119.800 0.268 0.000 2.372 44 Q HA 0.305 4.644 4.340 -0.001 0.000 0.273 44 Q C -1.233 174.999 176.000 0.387 0.000 1.078 44 Q CA -1.052 54.962 55.803 0.351 0.000 0.806 44 Q CB 1.249 30.184 28.738 0.329 0.000 1.332 44 Q HN 0.390 nan 8.270 nan 0.000 0.435 45 Y N 3.350 123.815 120.300 0.274 0.000 2.717 45 Y HA -0.036 4.514 4.550 -0.001 0.000 0.330 45 Y C -0.793 175.177 175.900 0.116 0.000 1.217 45 Y CA 0.761 58.797 58.100 -0.108 0.000 1.506 45 Y CB 0.277 38.740 38.460 0.005 0.000 1.268 45 Y HN 0.788 nan 8.280 nan 0.000 0.561 46 F N 5.088 124.725 119.950 -0.522 0.000 2.532 46 F HA 0.406 4.933 4.527 -0.001 0.000 0.278 46 F C -0.458 175.042 175.800 -0.500 0.000 0.975 46 F CA 0.395 58.089 58.000 -0.510 0.000 1.292 46 F CB 0.746 39.539 39.000 -0.346 0.000 1.112 46 F HN 0.421 nan 8.300 nan 0.000 0.703 47 V N 2.228 121.887 119.914 -0.426 0.000 3.023 47 V HA 0.397 4.517 4.120 -0.001 0.000 0.294 47 V C -1.582 174.599 176.094 0.144 0.000 1.324 47 V CA -0.646 61.327 62.300 -0.544 0.000 0.979 47 V CB 2.043 32.913 31.823 -1.589 0.000 1.093 47 V HN 0.349 nan 8.190 nan 0.000 0.434 48 R N 4.561 125.247 120.500 0.311 0.000 2.854 48 R HA 0.587 4.927 4.340 -0.001 0.000 0.271 48 R C -1.014 175.603 176.300 0.529 0.000 0.996 48 R CA -0.722 55.663 56.100 0.475 0.000 0.961 48 R CB 1.555 32.076 30.300 0.370 0.000 1.182 48 R HN 0.771 nan 8.270 nan 0.000 0.479 49 Y N 1.546 122.094 120.300 0.413 0.000 2.702 49 Y HA 0.079 4.629 4.550 -0.001 0.000 0.336 49 Y C -1.223 174.889 175.900 0.353 0.000 1.235 49 Y CA 0.708 59.017 58.100 0.349 0.000 1.492 49 Y CB 0.411 38.833 38.460 -0.064 0.000 1.308 49 Y HN 0.603 nan 8.280 nan 0.000 0.589 50 Y N 2.799 122.727 120.300 -0.620 0.000 2.479 50 Y HA 0.315 4.864 4.550 -0.001 0.000 0.338 50 Y C -0.448 175.061 175.900 -0.653 0.000 1.055 50 Y CA -1.328 56.529 58.100 -0.404 0.000 1.023 50 Y CB 1.875 40.233 38.460 -0.170 0.000 1.287 50 Y HN 0.561 nan 8.280 nan 0.000 0.447 51 S N 3.800 119.101 115.700 -0.664 0.000 4.120 51 S HA 0.320 4.790 4.470 -0.001 0.000 0.215 51 S C -0.415 173.976 174.600 -0.350 0.000 1.347 51 S CA 0.114 58.079 58.200 -0.392 0.000 0.889 51 S CB -1.029 62.046 63.200 -0.209 0.000 1.585 51 S HN 0.591 nan 8.310 nan 0.000 0.447 52 S N 1.229 116.791 115.700 -0.229 0.000 2.685 52 S HA 0.473 4.942 4.470 -0.001 0.000 0.282 52 S C 0.589 175.164 174.600 -0.042 0.000 1.159 52 S CA -0.945 57.199 58.200 -0.094 0.000 0.833 52 S CB 0.782 63.992 63.200 0.016 0.000 1.151 52 S HN 0.210 nan 8.310 nan 0.000 0.485 53 N N 1.766 120.458 118.700 -0.013 0.000 2.166 53 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 53 N C 2.012 177.541 175.510 0.033 0.000 1.019 53 N CA 1.945 55.003 53.050 0.014 0.000 0.856 53 N CB -0.675 37.822 38.487 0.015 0.000 0.993 53 N HN 0.787 nan 8.380 nan 0.000 0.426 54 S N -1.277 114.422 115.700 -0.001 0.000 2.387 54 S HA 0.082 4.551 4.470 -0.001 0.000 0.226 54 S C 1.629 176.296 174.600 0.112 0.000 1.026 54 S CA 1.208 59.416 58.200 0.014 0.000 0.972 54 S CB -0.305 62.786 63.200 -0.181 0.000 0.814 54 S HN 0.462 nan 8.310 nan 0.000 0.477 55 G N 0.190 108.995 108.800 0.009 0.000 2.159 55 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.227 55 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.227 55 G C -0.107 174.868 174.900 0.125 0.000 0.986 55 G CA 0.262 45.375 45.100 0.022 0.000 0.651 55 G HN 1.303 nan 8.290 nan 0.000 0.523 56 Y N -2.365 117.969 120.300 0.056 0.000 2.656 56 Y HA 0.815 5.364 4.550 -0.001 0.000 0.334 56 Y C -0.764 175.141 175.900 0.009 0.000 1.179 56 Y CA -1.423 56.722 58.100 0.076 0.000 1.050 56 Y CB 1.117 39.599 38.460 0.036 0.000 1.308 56 Y HN 0.193 nan 8.280 nan 0.000 0.456 57 K N 2.292 122.734 120.400 0.070 0.000 2.601 57 K HA 0.475 4.794 4.320 -0.001 0.000 0.249 57 K C -2.033 174.567 176.600 0.001 0.000 0.966 57 K CA -0.505 55.731 56.287 -0.085 0.000 0.827 57 K CB 1.227 33.494 32.500 -0.388 0.000 1.178 57 K HN 0.655 nan 8.250 nan 0.000 0.437 58 F N 2.114 122.072 119.950 0.014 0.000 2.444 58 F HA 0.315 4.842 4.527 -0.001 0.000 0.331 58 F C 1.159 176.882 175.800 -0.129 0.000 1.167 58 F CA 0.240 58.178 58.000 -0.102 0.000 1.262 58 F CB 0.974 39.885 39.000 -0.149 0.000 1.196 58 F HN 0.621 nan 8.300 nan 0.000 0.583 59 A N 2.100 124.865 122.820 -0.091 0.000 2.296 59 A HA 0.170 4.489 4.320 -0.001 0.000 0.264 59 A C 1.445 179.029 177.584 -0.001 0.000 1.097 59 A CA -0.141 51.804 52.037 -0.154 0.000 0.811 59 A CB 0.115 18.823 19.000 -0.487 0.000 1.072 59 A HN 0.942 nan 8.150 nan 0.000 0.495 60 E N 0.538 120.731 120.200 -0.013 0.000 2.072 60 E HA -0.242 4.108 4.350 -0.001 0.000 0.218 60 E C 1.745 178.263 176.600 -0.138 0.000 1.051 60 E CA 2.308 58.680 56.400 -0.046 0.000 0.880 60 E CB -0.543 29.137 29.700 -0.033 0.000 0.783 60 E HN 0.810 nan 8.360 nan 0.000 0.473 61 G N -1.378 107.240 108.800 -0.304 0.000 2.776 61 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.209 61 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.209 61 G C 0.077 174.548 174.900 -0.715 0.000 1.145 61 G CA 0.079 44.833 45.100 -0.577 0.000 0.791 61 G HN 0.178 nan 8.290 nan 0.000 0.530 62 F N 0.330 120.251 119.950 -0.048 0.000 2.542 62 F HA 0.421 4.948 4.527 -0.001 0.000 0.323 62 F C 0.800 176.460 175.800 -0.235 0.000 1.411 62 F CA -0.834 57.101 58.000 -0.108 0.000 1.124 62 F CB 1.368 40.362 39.000 -0.010 0.000 1.331 62 F HN -0.160 nan 8.300 nan 0.000 0.560 63 K N -0.122 120.230 120.400 -0.081 0.000 2.397 63 K HA 0.060 4.379 4.320 -0.001 0.000 0.202 63 K C 0.021 176.544 176.600 -0.129 0.000 1.022 63 K CA -0.101 56.114 56.287 -0.121 0.000 1.141 63 K CB 0.136 32.599 32.500 -0.062 0.000 0.857 63 K HN 0.280 nan 8.250 nan 0.000 0.514 64 D N 2.243 122.583 120.400 -0.100 0.000 2.662 64 D HA -0.097 4.543 4.640 -0.001 0.000 0.233 64 D C 1.040 177.318 176.300 -0.037 0.000 1.129 64 D CA 0.380 54.371 54.000 -0.015 0.000 0.851 64 D CB 0.868 41.733 40.800 0.109 0.000 1.152 64 D HN 0.187 nan 8.370 nan 0.000 0.507 65 S N 3.921 119.606 115.700 -0.024 0.000 2.507 65 S HA -0.126 4.344 4.470 -0.001 0.000 0.235 65 S C 1.625 176.202 174.600 -0.039 0.000 0.988 65 S CA 0.415 58.590 58.200 -0.042 0.000 0.944 65 S CB -0.007 63.176 63.200 -0.028 0.000 0.762 65 S HN 0.542 nan 8.310 nan 0.000 0.526 66 R N -0.347 120.156 120.500 0.006 0.000 2.237 66 R HA 0.184 4.523 4.340 -0.001 0.000 0.219 66 R C -0.463 175.704 176.300 -0.222 0.000 1.080 66 R CA 0.495 56.546 56.100 -0.082 0.000 0.995 66 R CB -0.155 30.098 30.300 -0.079 0.000 0.875 66 R HN 0.402 nan 8.270 nan 0.000 0.462 67 F N 0.401 120.170 119.950 -0.300 0.000 2.394 67 F HA 0.220 4.746 4.527 -0.001 0.000 0.340 67 F C 0.745 176.272 175.800 -0.455 0.000 1.105 67 F CA -0.295 57.438 58.000 -0.445 0.000 1.124 67 F CB 1.529 40.052 39.000 -0.794 0.000 1.145 67 F HN -0.094 nan 8.300 nan 0.000 0.505 71 V N 4.931 124.950 119.914 0.175 0.000 2.448 71 V HA 0.822 4.942 4.120 -0.001 0.000 0.295 71 V C -0.165 176.086 176.094 0.261 0.000 1.025 71 V CA -0.712 61.771 62.300 0.304 0.000 0.859 71 V CB 1.625 33.715 31.823 0.445 0.000 0.988 71 V HN 1.013 nan 8.190 nan 0.000 0.431 72 N N 1.744 120.598 118.700 0.257 0.000 3.449 72 N HA 0.312 5.052 4.740 -0.001 0.000 0.312 72 N C 0.026 175.642 175.510 0.178 0.000 1.582 72 N CA -0.744 52.422 53.050 0.193 0.000 0.850 72 N CB 0.532 39.101 38.487 0.136 0.000 1.822 72 N HN 0.140 nan 8.380 nan 0.000 0.577 73 D N -0.955 119.520 120.400 0.124 0.000 2.310 73 D HA -0.039 4.600 4.640 -0.001 0.000 0.212 73 D C 0.694 177.043 176.300 0.081 0.000 0.965 73 D CA 1.358 55.412 54.000 0.091 0.000 0.879 73 D CB 0.110 40.949 40.800 0.065 0.000 0.921 73 D HN 0.480 nan 8.370 nan 0.000 0.510 74 Q N -0.584 119.274 119.800 0.096 0.000 2.442 74 Q HA 0.144 4.484 4.340 -0.001 0.000 0.228 74 Q C 0.154 176.226 176.000 0.120 0.000 0.902 74 Q CA 0.507 56.363 55.803 0.088 0.000 0.933 74 Q CB 0.733 29.515 28.738 0.072 0.000 1.071 74 Q HN -0.112 nan 8.270 nan 0.000 0.562 75 K N -0.146 120.350 120.400 0.159 0.000 2.385 75 K HA 0.381 4.701 4.320 -0.001 0.000 0.248 75 K C -1.375 175.424 176.600 0.331 0.000 0.955 75 K CA -0.717 55.692 56.287 0.203 0.000 0.816 75 K CB 1.668 34.256 32.500 0.148 0.000 1.250 75 K HN -0.031 nan 8.250 nan 0.000 0.434 76 F N 2.327 122.393 119.950 0.192 0.000 2.584 76 F HA 0.271 4.798 4.527 -0.001 0.000 0.328 76 F C -1.038 175.010 175.800 0.413 0.000 1.407 76 F CA -0.950 57.214 58.000 0.273 0.000 1.145 76 F CB 0.443 39.584 39.000 0.235 0.000 1.440 76 F HN 0.291 nan 8.300 nan 0.000 0.580 77 D N 2.920 123.368 120.400 0.081 0.000 2.177 77 D HA 0.299 4.938 4.640 -0.001 0.000 0.247 77 D C -0.790 175.351 176.300 -0.265 0.000 1.063 77 D CA -0.182 53.830 54.000 0.020 0.000 0.867 77 D CB 2.472 43.274 40.800 0.004 0.000 1.168 77 D HN 0.336 nan 8.370 nan 0.000 0.445 78 L N 2.474 123.400 121.223 -0.495 0.000 2.275 78 L HA 0.374 4.713 4.340 -0.001 0.000 0.288 78 L C -0.757 175.824 176.870 -0.482 0.000 1.046 78 L CA -0.228 54.190 54.840 -0.704 0.000 0.805 78 L CB 0.517 41.737 42.059 -1.399 0.000 1.193 78 L HN 0.247 nan 8.230 nan 0.000 0.426 79 N N 5.342 123.824 118.700 -0.363 0.000 2.370 79 N HA 0.693 5.433 4.740 -0.001 0.000 0.303 79 N C -1.306 173.946 175.510 -0.429 0.000 1.103 79 N CA -0.584 52.267 53.050 -0.332 0.000 0.848 79 N CB 1.995 40.337 38.487 -0.242 0.000 1.235 79 N HN 0.479 nan 8.380 nan 0.000 0.496 80 I N 2.060 122.345 120.570 -0.476 0.000 2.447 80 I HA 0.344 4.514 4.170 -0.001 0.000 0.287 80 I C -0.908 174.987 176.117 -0.370 0.000 1.023 80 I CA -0.783 60.138 61.300 -0.632 0.000 1.083 80 I CB 1.474 39.009 38.000 -0.774 0.000 1.245 80 I HN 0.317 nan 8.210 nan 0.000 0.434 81 I N 5.059 125.448 120.570 -0.302 0.000 2.315 81 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 81 I C 1.005 177.033 176.117 -0.148 0.000 1.006 81 I CA -0.358 60.833 61.300 -0.182 0.000 1.265 81 I CB 0.430 38.351 38.000 -0.132 0.000 1.387 81 I HN 0.884 nan 8.210 nan 0.000 0.475 82 G N 4.015 112.751 108.800 -0.106 0.000 2.417 82 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.291 82 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.291 82 G C 0.301 175.172 174.900 -0.047 0.000 1.094 82 G CA 0.298 45.362 45.100 -0.060 0.000 1.146 82 G HN 0.759 nan 8.290 nan 0.000 0.519 83 T N 0.058 114.594 114.554 -0.030 0.000 2.900 83 T HA 0.553 4.903 4.350 -0.001 0.000 0.307 83 T C 0.829 175.629 174.700 0.165 0.000 1.065 83 T CA 0.303 62.435 62.100 0.055 0.000 1.105 83 T CB 0.338 69.246 68.868 0.066 0.000 0.979 83 T HN 0.591 nan 8.240 nan 0.000 0.544 84 R N 2.178 122.764 120.500 0.144 0.000 2.808 84 R HA 0.255 4.595 4.340 -0.001 0.000 0.272 84 R C 0.818 176.833 176.300 -0.476 0.000 0.995 84 R CA -0.827 55.219 56.100 -0.091 0.000 0.917 84 R CB 1.282 31.547 30.300 -0.058 0.000 1.217 84 R HN 0.623 nan 8.270 nan 0.000 0.471 85 E N 0.901 120.568 120.200 -0.888 0.000 2.130 85 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 85 E C 1.023 177.359 176.600 -0.440 0.000 0.998 85 E CA 2.037 57.757 56.400 -1.134 0.000 0.806 85 E CB 0.017 29.306 29.700 -0.685 0.000 0.738 85 E HN 0.559 nan 8.360 nan 0.000 0.459 86 D N 0.257 120.536 120.400 -0.200 0.000 2.350 86 D HA -0.159 4.480 4.640 -0.001 0.000 0.216 86 D C 0.530 176.877 176.300 0.078 0.000 0.968 86 D CA 0.678 54.657 54.000 -0.035 0.000 0.894 86 D CB -0.161 40.639 40.800 -0.001 0.000 0.909 86 D HN 0.160 nan 8.370 nan 0.000 0.520 87 D N 1.305 121.790 120.400 0.141 0.000 2.348 87 D HA 0.018 4.657 4.640 -0.001 0.000 0.216 87 D C 1.345 177.863 176.300 0.364 0.000 0.970 87 D CA 0.396 54.589 54.000 0.322 0.000 0.889 87 D CB -0.424 40.590 40.800 0.356 0.000 0.912 87 D HN 0.249 nan 8.370 nan 0.000 0.524 88 G N -0.266 108.720 108.800 0.310 0.000 2.414 88 G HA2 0.407 4.367 3.960 -0.001 0.000 0.236 88 G HA3 0.407 4.367 3.960 -0.001 0.000 0.236 88 G C 0.572 175.579 174.900 0.179 0.000 1.293 88 G CA 0.484 45.787 45.100 0.338 0.000 0.869 88 G HN 0.377 nan 8.290 nan 0.000 0.556 89 G N 1.058 109.948 108.800 0.150 0.000 2.339 89 G HA2 0.326 4.285 3.960 -0.001 0.000 0.275 89 G HA3 0.326 4.285 3.960 -0.001 0.000 0.275 89 G C -1.145 173.701 174.900 -0.089 0.000 1.323 89 G CA -0.815 44.275 45.100 -0.016 0.000 0.927 89 G HN 0.706 nan 8.290 nan 0.000 0.486 90 E N -0.677 119.319 120.200 -0.341 0.000 2.212 90 E HA 0.619 4.969 4.350 -0.001 0.000 0.268 90 E C -1.644 174.404 176.600 -0.920 0.000 0.902 90 E CA -0.567 55.586 56.400 -0.412 0.000 0.779 90 E CB 2.341 31.855 29.700 -0.311 0.000 1.172 90 E HN 0.420 nan 8.360 nan 0.000 0.409 91 Y N 1.220 121.186 120.300 -0.557 0.000 2.391 91 Y HA 0.456 5.006 4.550 -0.001 0.000 0.341 91 Y C -0.871 174.982 175.900 -0.078 0.000 0.965 91 Y CA -0.949 56.963 58.100 -0.314 0.000 1.067 91 Y CB 1.192 39.634 38.460 -0.030 0.000 1.199 91 Y HN 0.382 nan 8.280 nan 0.000 0.450 92 F N 1.541 121.842 119.950 0.586 0.000 2.540 92 F HA 0.510 5.036 4.527 -0.000 0.000 0.317 92 F C -0.412 175.547 175.800 0.266 0.000 1.104 92 F CA -1.572 56.601 58.000 0.288 0.000 0.913 92 F CB 1.237 40.106 39.000 -0.218 0.000 1.170 92 F HN 0.402 nan 8.300 nan 0.000 0.450 93 c N 2.660 121.257 118.600 -0.005 0.000 2.264 93 c HA 0.907 5.477 4.570 -0.001 0.000 0.324 93 c C 0.220 174.393 174.090 0.138 0.000 1.267 93 c CA -0.077 56.001 56.329 -0.419 0.000 1.618 93 c CB -0.757 41.151 42.510 -1.003 0.000 2.278 93 c HN 1.003 nan 8.230 nan 0.000 0.499 94 G N 4.214 113.136 108.800 0.204 0.000 2.638 94 G HA2 0.569 4.529 3.960 -0.001 0.000 0.302 94 G HA3 0.569 4.529 3.960 -0.001 0.000 0.302 94 G C -1.764 173.057 174.900 -0.132 0.000 1.365 94 G CA -0.203 44.816 45.100 -0.135 0.000 0.987 94 G HN 0.824 nan 8.290 nan 0.000 0.495 95 E N 1.788 121.841 120.200 -0.244 0.000 2.165 95 E HA 0.444 4.793 4.350 -0.001 0.000 0.266 95 E C -0.466 176.006 176.600 -0.213 0.000 0.889 95 E CA -0.607 55.678 56.400 -0.191 0.000 0.756 95 E CB 1.906 31.498 29.700 -0.179 0.000 1.131 95 E HN 0.222 nan 8.360 nan 0.000 0.411 96 V N 4.919 124.738 119.914 -0.157 0.000 2.585 96 V HA -0.010 4.109 4.120 -0.001 0.000 0.296 96 V C -0.025 175.993 176.094 -0.126 0.000 1.035 96 V CA 0.574 62.788 62.300 -0.144 0.000 1.084 96 V CB 0.610 32.378 31.823 -0.092 0.000 0.953 96 V HN 0.716 nan 8.190 nan 0.000 0.483 97 E N 4.365 124.491 120.200 -0.124 0.000 2.460 97 E HA 0.600 4.949 4.350 -0.001 0.000 0.249 97 E C 0.510 177.061 176.600 -0.081 0.000 0.962 97 E CA -0.164 56.177 56.400 -0.098 0.000 0.787 97 E CB 1.287 30.927 29.700 -0.101 0.000 1.341 97 E HN 0.838 nan 8.360 nan 0.000 0.407 98 G N 4.862 113.622 108.800 -0.066 0.000 2.574 98 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.301 98 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.301 98 G C 0.548 175.417 174.900 -0.052 0.000 1.166 98 G CA 0.579 45.647 45.100 -0.053 0.000 0.971 98 G HN 0.603 nan 8.290 nan 0.000 0.542 99 N N 1.442 120.112 118.700 -0.050 0.000 2.412 99 N HA 0.318 5.058 4.740 -0.001 0.000 0.184 99 N C 0.632 176.109 175.510 -0.056 0.000 1.101 99 N CA 1.002 54.025 53.050 -0.045 0.000 0.881 99 N CB 0.371 38.836 38.487 -0.036 0.000 0.969 99 N HN 0.892 nan 8.380 nan 0.000 0.459 100 T N -2.486 112.022 114.554 -0.077 0.000 2.865 100 T HA 0.533 4.883 4.350 -0.001 0.000 0.294 100 T C -0.843 173.762 174.700 -0.158 0.000 1.119 100 T CA -0.854 61.185 62.100 -0.102 0.000 1.007 100 T CB 2.036 70.849 68.868 -0.093 0.000 1.225 100 T HN -0.082 nan 8.240 nan 0.000 0.515 101 I N 0.385 120.815 120.570 -0.234 0.000 2.493 101 I HA 0.609 4.779 4.170 -0.001 0.000 0.298 101 I C -0.618 175.212 176.117 -0.478 0.000 0.998 101 I CA -1.074 59.986 61.300 -0.401 0.000 1.137 101 I CB 1.624 39.270 38.000 -0.590 0.000 1.310 101 I HN 0.782 nan 8.210 nan 0.000 0.445 102 K N 6.954 127.075 120.400 -0.464 0.000 2.307 102 K HA 0.393 4.712 4.320 -0.001 0.000 0.263 102 K C -1.808 174.527 176.600 -0.442 0.000 0.973 102 K CA -0.501 55.579 56.287 -0.345 0.000 0.846 102 K CB 0.839 33.225 32.500 -0.190 0.000 1.100 102 K HN 0.404 nan 8.250 nan 0.000 0.438 103 F N 2.654 122.535 119.950 -0.115 0.000 2.411 103 F HA 0.143 4.669 4.527 -0.001 0.000 0.355 103 F C 1.614 177.375 175.800 -0.065 0.000 1.117 103 F CA -0.408 57.533 58.000 -0.099 0.000 1.139 103 F CB 1.786 40.700 39.000 -0.142 0.000 1.120 103 F HN 0.651 nan 8.300 nan 0.000 0.493 104 T N -2.226 112.392 114.554 0.106 0.000 3.037 104 T HA 0.226 4.576 4.350 -0.001 0.000 0.251 104 T C 0.455 175.216 174.700 0.101 0.000 1.079 104 T CA 0.514 62.654 62.100 0.067 0.000 1.067 104 T CB -0.076 68.807 68.868 0.025 0.000 0.948 104 T HN 0.515 nan 8.240 nan 0.000 0.496 105 S N -1.119 114.663 115.700 0.137 0.000 2.615 105 S HA 0.790 5.259 4.470 -0.001 0.000 0.269 105 S C -0.658 174.106 174.600 0.273 0.000 1.161 105 S CA -0.419 57.896 58.200 0.192 0.000 0.817 105 S CB 1.590 64.945 63.200 0.258 0.000 1.131 105 S HN 0.953 nan 8.310 nan 0.000 0.467 106 G N -0.280 108.738 108.800 0.363 0.000 2.601 106 G HA2 0.618 4.578 3.960 -0.001 0.000 0.291 106 G HA3 0.618 4.578 3.960 -0.001 0.000 0.291 106 G C -1.650 173.526 174.900 0.462 0.000 1.456 106 G CA -0.535 44.870 45.100 0.507 0.000 0.804 106 G HN 0.860 nan 8.290 nan 0.000 0.499 107 T N 0.123 114.936 114.554 0.432 0.000 2.886 107 T HA 0.522 4.872 4.350 -0.001 0.000 0.292 107 T C -0.251 174.588 174.700 0.232 0.000 1.012 107 T CA -0.641 61.649 62.100 0.317 0.000 0.982 107 T CB 1.989 71.006 68.868 0.248 0.000 1.018 107 T HN 0.599 nan 8.240 nan 0.000 0.451 108 R N 2.686 123.291 120.500 0.176 0.000 2.202 108 R HA 0.505 4.845 4.340 -0.001 0.000 0.334 108 R C -1.008 175.357 176.300 0.110 0.000 1.036 108 R CA -0.704 55.478 56.100 0.137 0.000 0.878 108 R CB 0.224 30.592 30.300 0.113 0.000 1.067 108 R HN 0.379 nan 8.270 nan 0.000 0.457 109 L N 5.531 126.839 121.223 0.142 0.000 2.264 109 L HA 0.290 4.629 4.340 -0.001 0.000 0.289 109 L C -0.832 176.080 176.870 0.070 0.000 1.044 109 L CA 0.288 55.170 54.840 0.070 0.000 0.807 109 L CB 1.248 43.386 42.059 0.132 0.000 1.192 109 L HN 0.722 nan 8.230 nan 0.000 0.425 110 Q N 3.124 122.885 119.800 -0.065 0.000 2.456 110 Q HA 0.596 4.936 4.340 -0.001 0.000 0.283 110 Q C -1.496 174.381 176.000 -0.204 0.000 1.084 110 Q CA -0.795 55.013 55.803 0.008 0.000 0.801 110 Q CB 1.880 30.632 28.738 0.022 0.000 1.434 110 Q HN 0.433 nan 8.270 nan 0.000 0.419 111 F N 0.000 119.945 119.950 -0.008 0.000 2.286 111 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 111 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 111 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574