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 2iwt_1_A DATA FIRST_RESID 13 DATA SEQUENCE EVISVHSLEQ WTMQIEEANT AKKLVVIDFT ASWCGPSRIM APVFADLAKK DATA SEQUENCE FPNAVFLKVD VDELKPIAEQ FSVEAMPTFL FMKEGDVKDR VVGAIKEELT DATA SEQUENCE AKVGLHAAA 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 13 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 14 V N 3.392 123.311 119.914 0.008 0.000 2.368 14 V HA 0.355 4.475 4.120 -0.000 0.000 0.266 14 V C 0.058 176.202 176.094 0.084 0.000 1.045 14 V CA -0.147 62.210 62.300 0.094 0.000 0.899 14 V CB 0.535 32.433 31.823 0.125 0.000 1.006 14 V HN 0.143 nan 8.190 nan 0.000 0.470 15 I N 5.201 125.825 120.570 0.090 0.000 2.304 15 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 15 I C 0.673 176.799 176.117 0.015 0.000 1.018 15 I CA -0.060 61.255 61.300 0.025 0.000 1.260 15 I CB 1.468 39.468 38.000 0.000 0.000 1.390 15 I HN 0.658 nan 8.210 nan 0.000 0.475 16 S N 5.911 121.589 115.700 -0.037 0.000 2.545 16 S HA 0.502 4.972 4.470 -0.000 0.000 0.275 16 S C -0.288 174.238 174.600 -0.124 0.000 1.299 16 S CA -0.814 57.355 58.200 -0.051 0.000 1.048 16 S CB 1.504 64.681 63.200 -0.038 0.000 0.938 16 S HN 0.314 nan 8.310 nan 0.000 0.496 17 V N 3.642 123.563 119.914 0.011 0.000 2.407 17 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 17 V C 0.568 176.793 176.094 0.218 0.000 1.037 17 V CA -0.487 61.860 62.300 0.078 0.000 0.900 17 V CB 0.606 32.546 31.823 0.196 0.000 0.983 17 V HN 1.100 nan 8.190 nan 0.000 0.459 18 H N 1.890 120.995 119.070 0.057 0.000 2.827 18 H HA 0.265 4.820 4.556 -0.000 0.000 0.269 18 H C 0.697 176.054 175.328 0.049 0.000 1.031 18 H CA 0.284 56.357 56.048 0.042 0.000 1.202 18 H CB 1.066 30.848 29.762 0.032 0.000 1.511 18 H HN 0.703 nan 8.280 nan 0.000 0.517 19 S N -0.464 115.348 115.700 0.187 0.000 2.579 19 S HA 0.224 4.694 4.470 -0.000 0.000 0.272 19 S C 0.534 175.227 174.600 0.155 0.000 1.141 19 S CA -0.850 57.431 58.200 0.135 0.000 0.843 19 S CB 1.453 64.722 63.200 0.116 0.000 1.122 19 S HN 0.094 nan 8.310 nan 0.000 0.468 20 L N 0.926 122.224 121.223 0.125 0.000 2.141 20 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 20 L C 2.813 179.809 176.870 0.210 0.000 1.094 20 L CA 1.790 56.723 54.840 0.155 0.000 0.763 20 L CB -0.468 41.648 42.059 0.094 0.000 0.908 20 L HN 0.955 nan 8.230 nan 0.000 0.437 21 E N 0.244 120.532 120.200 0.146 0.000 2.077 21 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 21 E C 2.219 178.895 176.600 0.127 0.000 0.989 21 E CA 1.163 57.638 56.400 0.124 0.000 0.800 21 E CB 0.014 29.765 29.700 0.084 0.000 0.746 21 E HN 0.458 nan 8.360 nan 0.000 0.452 22 Q N 0.126 120.006 119.800 0.132 0.000 2.124 22 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 22 Q C 1.954 178.028 176.000 0.122 0.000 0.977 22 Q CA 1.453 57.317 55.803 0.102 0.000 0.850 22 Q CB -0.350 28.446 28.738 0.097 0.000 0.901 22 Q HN 0.559 nan 8.270 nan 0.000 0.429 23 W N 1.096 122.411 121.300 0.025 0.000 2.333 23 W HA -0.186 4.474 4.660 0.000 0.000 0.316 23 W C 1.496 178.035 176.519 0.033 0.000 1.215 23 W CA 1.974 59.334 57.345 0.025 0.000 1.278 23 W CB -0.603 28.889 29.460 0.054 0.000 1.154 23 W HN 0.121 nan 8.180 nan 0.000 0.486 24 T N 1.825 116.451 114.554 0.120 0.000 2.720 24 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 24 T C 1.927 176.565 174.700 -0.104 0.000 1.037 24 T CA 1.909 64.009 62.100 -0.000 0.000 1.144 24 T CB -0.628 68.314 68.868 0.124 0.000 0.864 24 T HN 0.157 nan 8.240 nan 0.000 0.444 25 M N 0.864 120.429 119.600 -0.058 0.000 2.117 25 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 25 M C 2.222 178.447 176.300 -0.126 0.000 1.065 25 M CA 1.609 56.869 55.300 -0.066 0.000 1.114 25 M CB -0.454 32.130 32.600 -0.028 0.000 1.361 25 M HN 0.159 nan 8.290 nan 0.000 0.408 26 Q N 0.286 119.975 119.800 -0.184 0.000 2.084 26 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 26 Q C 2.095 177.912 176.000 -0.305 0.000 0.978 26 Q CA 1.279 56.944 55.803 -0.230 0.000 0.844 26 Q CB -0.420 28.164 28.738 -0.257 0.000 0.898 26 Q HN 0.523 nan 8.270 nan 0.000 0.426 27 I N 1.176 121.471 120.570 -0.458 0.000 2.163 27 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 27 I C 2.176 178.165 176.117 -0.213 0.000 1.081 27 I CA 1.247 62.297 61.300 -0.418 0.000 1.353 27 I CB -1.139 36.539 38.000 -0.537 0.000 1.054 27 I HN 0.282 nan 8.210 nan 0.000 0.407 28 E N 0.493 120.597 120.200 -0.159 0.000 2.058 28 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 28 E C 2.070 178.623 176.600 -0.079 0.000 0.997 28 E CA 1.516 57.865 56.400 -0.086 0.000 0.801 28 E CB -0.133 29.532 29.700 -0.057 0.000 0.746 28 E HN 0.499 nan 8.360 nan 0.000 0.450 29 E N 0.614 120.760 120.200 -0.091 0.000 2.005 29 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 29 E C 2.119 178.675 176.600 -0.073 0.000 1.010 29 E CA 1.211 57.567 56.400 -0.072 0.000 0.825 29 E CB -0.167 29.488 29.700 -0.075 0.000 0.769 29 E HN 0.217 nan 8.360 nan 0.000 0.456 30 A N 0.997 123.759 122.820 -0.098 0.000 1.997 30 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 30 A C 1.904 179.447 177.584 -0.069 0.000 1.172 30 A CA 1.988 53.971 52.037 -0.090 0.000 0.645 30 A CB -0.804 18.120 19.000 -0.126 0.000 0.813 30 A HN 0.313 nan 8.150 nan 0.000 0.454 31 N N -0.430 118.228 118.700 -0.070 0.000 2.142 31 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 31 N C 1.699 177.192 175.510 -0.029 0.000 1.023 31 N CA 1.905 54.928 53.050 -0.044 0.000 0.852 31 N CB -0.790 37.673 38.487 -0.039 0.000 0.998 31 N HN 0.496 nan 8.380 nan 0.000 0.424 32 T N 0.157 114.692 114.554 -0.031 0.000 2.833 32 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 32 T C 1.585 176.274 174.700 -0.018 0.000 1.054 32 T CA 1.204 63.291 62.100 -0.021 0.000 1.135 32 T CB -0.206 68.649 68.868 -0.021 0.000 0.869 32 T HN 0.318 nan 8.240 nan 0.000 0.466 33 A N 0.678 123.484 122.820 -0.023 0.000 2.251 33 A HA 0.180 4.500 4.320 -0.000 0.000 0.209 33 A C 0.815 178.391 177.584 -0.013 0.000 1.187 33 A CA 0.020 52.046 52.037 -0.018 0.000 0.823 33 A CB -0.134 18.853 19.000 -0.021 0.000 0.846 33 A HN 0.239 nan 8.150 nan 0.000 0.486 34 K N -0.231 120.160 120.400 -0.014 0.000 3.012 34 K HA -0.177 4.143 4.320 -0.000 0.000 0.259 34 K C -0.386 176.210 176.600 -0.007 0.000 0.989 34 K CA 1.150 57.432 56.287 -0.008 0.000 0.728 34 K CB -1.617 30.883 32.500 -0.000 0.000 1.260 34 K HN 0.713 nan 8.250 nan 0.000 0.480 35 K N 0.024 120.413 120.400 -0.020 0.000 2.106 35 K HA 0.429 4.749 4.320 -0.000 0.000 0.246 35 K C 0.284 176.861 176.600 -0.037 0.000 0.987 35 K CA -1.054 55.219 56.287 -0.023 0.000 0.904 35 K CB 0.860 33.340 32.500 -0.034 0.000 1.071 35 K HN 0.050 nan 8.250 nan 0.000 0.453 36 L N 1.391 122.589 121.223 -0.042 0.000 2.350 36 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 36 L C -1.146 175.635 176.870 -0.149 0.000 1.099 36 L CA -0.170 54.635 54.840 -0.059 0.000 0.808 36 L CB 1.419 43.460 42.059 -0.031 0.000 1.149 36 L HN 0.252 nan 8.230 nan 0.000 0.442 37 V N 5.650 125.466 119.914 -0.163 0.000 2.409 37 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 37 V C -0.461 175.439 176.094 -0.323 0.000 1.020 37 V CA -0.681 61.469 62.300 -0.250 0.000 0.848 37 V CB 1.675 33.375 31.823 -0.205 0.000 0.990 37 V HN 0.578 nan 8.190 nan 0.000 0.430 38 V N 6.460 126.069 119.914 -0.509 0.000 2.398 38 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 38 V C -0.282 175.708 176.094 -0.174 0.000 1.026 38 V CA -0.442 61.523 62.300 -0.559 0.000 0.868 38 V CB 1.668 32.976 31.823 -0.859 0.000 0.982 38 V HN 0.703 nan 8.190 nan 0.000 0.443 39 I N 3.491 124.000 120.570 -0.102 0.000 2.436 39 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 39 I C -0.894 175.081 176.117 -0.236 0.000 1.010 39 I CA -0.367 60.876 61.300 -0.094 0.000 1.098 39 I CB 2.102 40.012 38.000 -0.149 0.000 1.266 39 I HN 0.544 nan 8.210 nan 0.000 0.434 40 D N 6.357 126.433 120.400 -0.540 0.000 2.392 40 D HA 0.329 4.969 4.640 -0.000 0.000 0.228 40 D C -1.149 174.710 176.300 -0.735 0.000 1.074 40 D CA -0.253 53.230 54.000 -0.862 0.000 0.838 40 D CB 0.580 40.507 40.800 -1.455 0.000 1.067 40 D HN 0.117 nan 8.370 nan 0.000 0.511 41 F N 2.773 122.412 119.950 -0.519 0.000 2.390 41 F HA 0.272 4.799 4.527 0.001 0.000 0.361 41 F C 1.364 176.921 175.800 -0.405 0.000 1.124 41 F CA -0.297 57.483 58.000 -0.368 0.000 1.149 41 F CB 1.155 39.976 39.000 -0.298 0.000 1.160 41 F HN 0.194 nan 8.300 nan 0.000 0.501 42 T N 0.554 114.969 114.554 -0.233 0.000 2.905 42 T HA 0.926 5.276 4.350 -0.000 0.000 0.283 42 T C -0.772 173.749 174.700 -0.299 0.000 1.031 42 T CA -1.008 60.924 62.100 -0.280 0.000 1.002 42 T CB 2.012 70.719 68.868 -0.269 0.000 1.200 42 T HN 0.725 nan 8.240 nan 0.000 0.560 43 A N 0.630 123.190 122.820 -0.434 0.000 2.456 43 A HA 0.604 4.924 4.320 -0.000 0.000 0.288 43 A C 0.852 178.051 177.584 -0.642 0.000 1.042 43 A CA -0.175 51.431 52.037 -0.718 0.000 0.738 43 A CB 1.128 19.325 19.000 -1.338 0.000 1.266 43 A HN 1.302 nan 8.150 nan 0.000 0.407 44 S N 1.643 117.087 115.700 -0.428 0.000 2.447 44 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 44 S C 1.266 175.799 174.600 -0.111 0.000 1.006 44 S CA 1.286 59.370 58.200 -0.194 0.000 0.957 44 S CB -0.480 62.691 63.200 -0.048 0.000 0.773 44 S HN 1.133 nan 8.310 nan 0.000 0.507 45 W N 0.338 121.631 121.300 -0.011 0.000 3.256 45 W HA 0.443 5.103 4.660 -0.001 0.000 0.269 45 W C 0.398 176.913 176.519 -0.007 0.000 1.310 45 W CA -0.774 56.566 57.345 -0.008 0.000 1.673 45 W CB -1.073 28.381 29.460 -0.010 0.000 1.115 45 W HN 0.320 nan 8.180 nan 0.000 0.686 46 C N 3.694 122.820 119.300 -0.290 0.000 2.225 46 C HA 0.568 5.028 4.460 -0.000 0.000 0.328 46 C C 2.195 177.131 174.990 -0.091 0.000 1.187 46 C CA 0.419 59.316 59.018 -0.202 0.000 1.665 46 C CB -0.216 27.163 27.740 -0.601 0.000 2.253 46 C HN 0.514 nan 8.230 nan 0.000 0.497 47 G N 6.854 115.665 108.800 0.018 0.000 2.599 47 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 47 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 47 G C -0.630 174.266 174.900 -0.006 0.000 1.193 47 G CA 1.444 46.554 45.100 0.016 0.000 0.778 47 G HN 0.642 nan 8.290 nan 0.000 0.589 48 P HA -0.084 nan 4.420 nan 0.000 0.217 48 P C 2.232 179.521 177.300 -0.019 0.000 1.148 48 P CA 1.790 64.890 63.100 0.000 0.000 0.828 48 P CB -0.073 31.630 31.700 0.004 0.000 0.783 49 S N -0.994 114.656 115.700 -0.084 0.000 2.357 49 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 49 S C 1.950 176.505 174.600 -0.074 0.000 1.031 49 S CA 0.833 58.959 58.200 -0.123 0.000 0.982 49 S CB -0.446 62.606 63.200 -0.246 0.000 0.853 49 S HN -0.018 nan 8.310 nan 0.000 0.458 50 R N 0.587 121.046 120.500 -0.067 0.000 2.096 50 R HA -0.051 4.289 4.340 -0.000 0.000 0.240 50 R C 2.281 178.586 176.300 0.009 0.000 1.139 50 R CA 1.893 57.974 56.100 -0.031 0.000 0.952 50 R CB -0.746 29.542 30.300 -0.021 0.000 0.854 50 R HN 0.463 nan 8.270 nan 0.000 0.436 51 I N 0.634 121.216 120.570 0.019 0.000 2.315 51 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 51 I C 2.097 178.254 176.117 0.067 0.000 1.125 51 I CA 1.148 62.471 61.300 0.039 0.000 1.392 51 I CB -0.169 37.855 38.000 0.040 0.000 1.065 51 I HN 0.201 nan 8.210 nan 0.000 0.424 52 M N -0.189 119.468 119.600 0.095 0.000 2.558 52 M HA 0.047 4.527 4.480 -0.000 0.000 0.255 52 M C 2.400 178.814 176.300 0.190 0.000 1.113 52 M CA 0.698 56.103 55.300 0.175 0.000 1.097 52 M CB -1.171 31.628 32.600 0.331 0.000 1.426 52 M HN 0.243 nan 8.290 nan 0.000 0.488 53 A N 1.777 124.669 122.820 0.120 0.000 1.859 53 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 53 A C -0.241 177.432 177.584 0.149 0.000 1.198 53 A CA 1.682 53.796 52.037 0.129 0.000 0.629 53 A CB -2.078 16.960 19.000 0.064 0.000 0.830 53 A HN 0.287 nan 8.150 nan 0.000 0.446 54 P HA -0.121 nan 4.420 nan 0.000 0.216 54 P C 1.563 178.896 177.300 0.055 0.000 1.153 54 P CA 1.570 64.704 63.100 0.056 0.000 0.858 54 P CB -0.175 31.547 31.700 0.036 0.000 0.789 55 V N -1.483 118.478 119.914 0.078 0.000 2.469 55 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 55 V C 2.124 178.261 176.094 0.071 0.000 1.064 55 V CA 1.653 63.988 62.300 0.057 0.000 1.066 55 V CB -1.209 30.649 31.823 0.058 0.000 0.667 55 V HN 0.039 nan 8.190 nan 0.000 0.461 56 F N 1.068 121.007 119.950 -0.018 0.000 2.219 56 F HA 0.127 4.654 4.527 0.000 0.000 0.294 56 F C 2.302 178.017 175.800 -0.142 0.000 1.086 56 F CA 0.903 58.893 58.000 -0.016 0.000 1.330 56 F CB -0.472 38.625 39.000 0.161 0.000 1.047 56 F HN 0.058 nan 8.300 nan 0.000 0.495 57 A N -0.137 122.688 122.820 0.009 0.000 1.902 57 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 57 A C 1.834 179.275 177.584 -0.239 0.000 1.181 57 A CA 2.237 54.200 52.037 -0.123 0.000 0.623 57 A CB -1.076 17.915 19.000 -0.016 0.000 0.818 57 A HN 0.424 nan 8.150 nan 0.000 0.443 58 D N -0.663 119.637 120.400 -0.167 0.000 2.117 58 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 58 D C 1.547 177.709 176.300 -0.229 0.000 0.982 58 D CA 0.816 54.721 54.000 -0.158 0.000 0.828 58 D CB -0.135 40.616 40.800 -0.081 0.000 0.967 58 D HN 0.267 nan 8.370 nan 0.000 0.464 59 L N 0.304 121.353 121.223 -0.290 0.000 2.456 59 L HA 0.050 4.390 4.340 -0.000 0.000 0.224 59 L C 2.091 178.535 176.870 -0.710 0.000 1.148 59 L CA 0.577 55.253 54.840 -0.274 0.000 0.825 59 L CB -0.619 41.346 42.059 -0.157 0.000 0.937 59 L HN -0.020 nan 8.230 nan 0.000 0.450 60 A N -0.624 121.522 122.820 -1.124 0.000 1.969 60 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 60 A C 2.334 179.596 177.584 -0.537 0.000 1.169 60 A CA 1.522 52.675 52.037 -1.473 0.000 0.635 60 A CB -0.225 18.208 19.000 -0.945 0.000 0.810 60 A HN 0.414 nan 8.150 nan 0.000 0.445 61 K N -0.641 119.563 120.400 -0.326 0.000 2.128 61 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 61 K C 2.021 178.544 176.600 -0.128 0.000 1.050 61 K CA 0.951 57.139 56.287 -0.165 0.000 0.966 61 K CB -0.119 32.297 32.500 -0.140 0.000 0.759 61 K HN 0.349 nan 8.250 nan 0.000 0.454 62 K N 0.408 120.727 120.400 -0.135 0.000 2.228 62 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 62 K C -0.560 175.783 176.600 -0.428 0.000 1.045 62 K CA 1.159 57.318 56.287 -0.213 0.000 0.931 62 K CB 0.083 32.550 32.500 -0.056 0.000 0.727 62 K HN -0.019 nan 8.250 nan 0.000 0.458 63 F N -0.268 119.686 119.950 0.006 0.000 2.949 63 F HA 0.236 4.763 4.527 0.000 0.000 0.376 63 F C -1.878 174.005 175.800 0.138 0.000 1.205 63 F CA -1.993 56.068 58.000 0.101 0.000 1.155 63 F CB 2.030 41.147 39.000 0.195 0.000 1.495 63 F HN -0.113 nan 8.300 nan 0.000 0.551 64 P HA -0.031 nan 4.420 nan 0.000 0.227 64 P C 0.586 177.962 177.300 0.126 0.000 1.161 64 P CA 0.974 64.146 63.100 0.121 0.000 0.788 64 P CB 0.476 32.199 31.700 0.039 0.000 0.822 65 N N 0.164 118.946 118.700 0.137 0.000 2.521 65 N HA 0.114 4.854 4.740 -0.000 0.000 0.188 65 N C 0.580 176.140 175.510 0.083 0.000 1.146 65 N CA 0.253 53.362 53.050 0.099 0.000 0.893 65 N CB -0.224 38.324 38.487 0.102 0.000 0.975 65 N HN 0.210 nan 8.380 nan 0.000 0.451 66 A N -0.608 122.275 122.820 0.105 0.000 2.384 66 A HA 0.698 5.018 4.320 -0.000 0.000 0.312 66 A C -0.667 176.875 177.584 -0.070 0.000 1.113 66 A CA -0.590 51.427 52.037 -0.034 0.000 0.779 66 A CB 1.439 20.368 19.000 -0.119 0.000 1.307 66 A HN -0.074 nan 8.150 nan 0.000 0.436 67 V N 0.966 120.748 119.914 -0.219 0.000 2.398 67 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 67 V C -1.210 174.680 176.094 -0.340 0.000 1.026 67 V CA -0.139 62.068 62.300 -0.156 0.000 0.868 67 V CB 0.771 32.517 31.823 -0.128 0.000 0.982 67 V HN 0.640 nan 8.190 nan 0.000 0.443 68 F N 5.324 125.222 119.950 -0.087 0.000 2.361 68 F HA 0.604 5.131 4.527 -0.000 0.000 0.364 68 F C 0.055 175.908 175.800 0.089 0.000 1.117 68 F CA -0.434 57.530 58.000 -0.059 0.000 1.071 68 F CB 1.060 39.862 39.000 -0.329 0.000 1.188 68 F HN 0.202 nan 8.300 nan 0.000 0.464 69 L N 3.555 124.920 121.223 0.236 0.000 2.325 69 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 69 L C -0.231 176.705 176.870 0.110 0.000 1.023 69 L CA -0.970 53.952 54.840 0.137 0.000 0.811 69 L CB 1.977 44.049 42.059 0.022 0.000 1.249 69 L HN 0.447 nan 8.230 nan 0.000 0.431 70 K N 2.032 122.453 120.400 0.035 0.000 2.307 70 K HA 0.615 4.935 4.320 -0.000 0.000 0.263 70 K C -1.577 174.936 176.600 -0.145 0.000 0.973 70 K CA -0.504 55.725 56.287 -0.097 0.000 0.846 70 K CB 1.810 34.305 32.500 -0.007 0.000 1.100 70 K HN 0.360 nan 8.250 nan 0.000 0.438 71 V N 4.086 123.809 119.914 -0.319 0.000 2.407 71 V HA 0.116 4.236 4.120 -0.000 0.000 0.291 71 V C -0.514 175.463 176.094 -0.195 0.000 1.018 71 V CA -0.980 61.152 62.300 -0.280 0.000 0.842 71 V CB 1.488 32.967 31.823 -0.572 0.000 0.996 71 V HN 0.781 nan 8.190 nan 0.000 0.426 72 D N 3.695 124.045 120.400 -0.084 0.000 2.317 72 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 72 D C 1.194 177.484 176.300 -0.018 0.000 1.174 72 D CA -0.141 53.818 54.000 -0.068 0.000 0.866 72 D CB 2.179 42.953 40.800 -0.045 0.000 1.127 72 D HN 0.435 nan 8.370 nan 0.000 0.467 73 V N 1.744 121.657 119.914 -0.002 0.000 2.626 73 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 73 V C 1.311 177.442 176.094 0.061 0.000 1.067 73 V CA 1.237 63.567 62.300 0.050 0.000 1.081 73 V CB -0.245 31.607 31.823 0.048 0.000 0.686 73 V HN 0.355 nan 8.190 nan 0.000 0.468 74 D N 0.739 121.185 120.400 0.075 0.000 2.178 74 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 74 D C 2.227 178.557 176.300 0.050 0.000 0.974 74 D CA 1.668 55.730 54.000 0.104 0.000 0.841 74 D CB 0.035 40.931 40.800 0.159 0.000 0.953 74 D HN 0.692 nan 8.370 nan 0.000 0.478 75 E N -0.293 119.922 120.200 0.024 0.000 2.140 75 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 75 E C 0.714 177.320 176.600 0.010 0.000 0.973 75 E CA 0.367 56.769 56.400 0.004 0.000 0.829 75 E CB 0.564 30.249 29.700 -0.025 0.000 0.781 75 E HN 0.174 nan 8.360 nan 0.000 0.466 76 L N 1.325 122.557 121.223 0.014 0.000 2.839 76 L HA 0.271 4.611 4.340 -0.000 0.000 0.259 76 L C 1.125 177.998 176.870 0.006 0.000 1.369 76 L CA -0.238 54.606 54.840 0.006 0.000 0.845 76 L CB 0.696 42.753 42.059 -0.004 0.000 1.181 76 L HN -0.059 nan 8.230 nan 0.000 0.529 77 K N 1.443 121.849 120.400 0.011 0.000 2.103 77 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 77 K C -0.679 175.910 176.600 -0.020 0.000 1.048 77 K CA 1.527 57.818 56.287 0.005 0.000 0.930 77 K CB -0.232 32.273 32.500 0.009 0.000 0.716 77 K HN 0.261 nan 8.250 nan 0.000 0.444 78 P HA -0.163 nan 4.420 nan 0.000 0.217 78 P C 0.985 178.244 177.300 -0.069 0.000 1.148 78 P CA 1.252 64.324 63.100 -0.046 0.000 0.828 78 P CB 0.037 31.716 31.700 -0.036 0.000 0.783 79 I N -1.365 119.157 120.570 -0.079 0.000 2.439 79 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 79 I C 2.238 178.374 176.117 0.031 0.000 1.139 79 I CA 1.130 62.370 61.300 -0.100 0.000 1.438 79 I CB -0.602 37.209 38.000 -0.314 0.000 1.085 79 I HN -0.074 nan 8.210 nan 0.000 0.427 80 A N 0.500 123.299 122.820 -0.034 0.000 1.872 80 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 80 A C 2.159 179.655 177.584 -0.146 0.000 1.187 80 A CA 1.202 53.118 52.037 -0.202 0.000 0.614 80 A CB -0.492 18.413 19.000 -0.159 0.000 0.826 80 A HN 0.367 nan 8.150 nan 0.000 0.442 81 E N -0.800 119.342 120.200 -0.098 0.000 2.401 81 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 81 E C 1.984 178.506 176.600 -0.130 0.000 1.023 81 E CA 1.085 57.427 56.400 -0.097 0.000 0.859 81 E CB 0.001 29.658 29.700 -0.072 0.000 0.780 81 E HN 0.728 nan 8.360 nan 0.000 0.523 82 Q N -0.289 119.411 119.800 -0.166 0.000 2.212 82 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 82 Q C 0.718 176.403 176.000 -0.525 0.000 0.950 82 Q CA 1.141 56.736 55.803 -0.346 0.000 0.863 82 Q CB 0.176 28.655 28.738 -0.432 0.000 0.944 82 Q HN 0.179 nan 8.270 nan 0.000 0.465 83 F N 0.263 120.113 119.950 -0.167 0.000 2.668 83 F HA 0.402 4.929 4.527 -0.000 0.000 0.301 83 F C 0.020 175.710 175.800 -0.183 0.000 1.106 83 F CA -0.296 57.610 58.000 -0.155 0.000 1.289 83 F CB 0.417 39.309 39.000 -0.181 0.000 1.006 83 F HN -0.226 nan 8.300 nan 0.000 0.535 84 S N 0.752 116.414 115.700 -0.062 0.000 3.572 84 S HA -0.125 4.345 4.470 -0.000 0.000 0.394 84 S C -0.318 174.216 174.600 -0.110 0.000 0.923 84 S CA 0.041 58.197 58.200 -0.074 0.000 1.291 84 S CB -1.679 61.495 63.200 -0.042 0.000 0.914 84 S HN 0.100 nan 8.310 nan 0.000 0.545 85 V N 1.702 121.502 119.914 -0.190 0.000 2.313 85 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 85 V C 0.907 176.899 176.094 -0.170 0.000 1.017 85 V CA -0.394 61.748 62.300 -0.262 0.000 0.823 85 V CB 1.525 32.989 31.823 -0.599 0.000 1.010 85 V HN 0.644 nan 8.190 nan 0.000 0.443 86 E N 2.895 123.032 120.200 -0.104 0.000 2.514 86 E HA 0.428 4.778 4.350 -0.000 0.000 0.215 86 E C 0.555 177.137 176.600 -0.030 0.000 0.946 86 E CA 0.104 56.471 56.400 -0.054 0.000 1.038 86 E CB 1.527 31.208 29.700 -0.032 0.000 1.069 86 E HN 0.713 nan 8.360 nan 0.000 0.503 87 A N 1.054 123.844 122.820 -0.050 0.000 2.356 87 A HA 0.753 5.073 4.320 -0.000 0.000 0.323 87 A C -0.828 176.709 177.584 -0.078 0.000 1.119 87 A CA -0.562 51.454 52.037 -0.034 0.000 0.790 87 A CB 1.001 19.990 19.000 -0.018 0.000 1.273 87 A HN -0.001 nan 8.150 nan 0.000 0.452 88 M N 2.610 122.155 119.600 -0.092 0.000 2.393 88 M HA 0.480 4.960 4.480 -0.000 0.000 0.299 88 M C -2.545 173.662 176.300 -0.155 0.000 1.103 88 M CA -1.851 53.347 55.300 -0.170 0.000 0.910 88 M CB 2.395 34.840 32.600 -0.258 0.000 1.659 88 M HN 0.508 nan 8.290 nan 0.000 0.445 89 P HA 0.421 nan 4.420 nan 0.000 0.279 89 P C -1.080 176.013 177.300 -0.345 0.000 1.252 89 P CA -0.360 62.537 63.100 -0.338 0.000 0.811 89 P CB 1.050 32.492 31.700 -0.430 0.000 1.035 90 T N 1.790 116.068 114.554 -0.460 0.000 2.937 90 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 90 T C -0.837 173.640 174.700 -0.373 0.000 0.991 90 T CA -0.106 61.831 62.100 -0.273 0.000 0.990 90 T CB 0.134 68.920 68.868 -0.137 0.000 0.991 90 T HN 0.100 nan 8.240 nan 0.000 0.440 91 F N 3.055 123.036 119.950 0.051 0.000 2.415 91 F HA 0.631 5.158 4.527 -0.000 0.000 0.348 91 F C -0.050 175.763 175.800 0.022 0.000 1.119 91 F CA -1.040 56.956 58.000 -0.006 0.000 1.069 91 F CB 0.944 39.941 39.000 -0.005 0.000 1.124 91 F HN 0.226 nan 8.300 nan 0.000 0.472 92 L N 3.832 125.114 121.223 0.098 0.000 2.325 92 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 92 L C -1.232 175.549 176.870 -0.149 0.000 1.023 92 L CA -0.502 54.386 54.840 0.080 0.000 0.811 92 L CB 0.968 43.100 42.059 0.121 0.000 1.249 92 L HN 0.345 nan 8.230 nan 0.000 0.431 93 F N 4.863 124.790 119.950 -0.039 0.000 2.375 93 F HA 0.587 5.114 4.527 -0.000 0.000 0.361 93 F C 0.141 175.889 175.800 -0.086 0.000 1.117 93 F CA -0.335 57.587 58.000 -0.130 0.000 1.037 93 F CB 1.091 39.892 39.000 -0.331 0.000 1.192 93 F HN 0.257 nan 8.300 nan 0.000 0.452 94 M N 2.929 122.553 119.600 0.041 0.000 2.761 94 M HA 0.581 5.061 4.480 -0.000 0.000 0.305 94 M C -0.938 175.380 176.300 0.029 0.000 1.235 94 M CA -0.998 54.331 55.300 0.048 0.000 0.850 94 M CB 3.061 35.675 32.600 0.023 0.000 1.744 94 M HN 0.418 nan 8.290 nan 0.000 0.480 95 K N 1.152 121.578 120.400 0.043 0.000 2.578 95 K HA 0.106 4.426 4.320 -0.000 0.000 0.263 95 K C -1.290 175.332 176.600 0.037 0.000 0.973 95 K CA -0.124 56.180 56.287 0.029 0.000 0.909 95 K CB 0.984 33.511 32.500 0.046 0.000 1.326 95 K HN 0.714 nan 8.250 nan 0.000 0.440 96 E N 1.256 121.468 120.200 0.020 0.000 2.868 96 E HA -0.241 4.109 4.350 -0.000 0.000 0.278 96 E C 0.565 177.193 176.600 0.045 0.000 1.009 96 E CA 1.666 58.081 56.400 0.025 0.000 0.856 96 E CB -1.696 28.021 29.700 0.028 0.000 1.428 96 E HN 1.190 nan 8.360 nan 0.000 0.423 97 G N -0.761 108.076 108.800 0.061 0.000 2.258 97 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.233 97 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.233 97 G C -0.112 174.879 174.900 0.151 0.000 1.006 97 G CA 0.233 45.397 45.100 0.107 0.000 0.620 97 G HN 0.288 nan 8.290 nan 0.000 0.511 98 D N 0.781 121.252 120.400 0.119 0.000 2.163 98 D HA 0.503 5.143 4.640 -0.000 0.000 0.248 98 D C 0.486 176.869 176.300 0.139 0.000 1.035 98 D CA -0.288 53.790 54.000 0.131 0.000 0.872 98 D CB 2.300 43.156 40.800 0.093 0.000 1.183 98 D HN 0.123 nan 8.370 nan 0.000 0.445 99 V N 3.482 123.496 119.914 0.166 0.000 2.555 99 V HA 0.013 4.133 4.120 -0.000 0.000 0.286 99 V C 1.448 177.615 176.094 0.121 0.000 1.044 99 V CA 0.057 62.450 62.300 0.156 0.000 1.026 99 V CB 1.213 33.148 31.823 0.187 0.000 0.981 99 V HN 0.398 nan 8.190 nan 0.000 0.480 100 K N 2.139 122.606 120.400 0.112 0.000 2.348 100 K HA 0.286 4.606 4.320 -0.000 0.000 0.194 100 K C 0.091 176.720 176.600 0.049 0.000 1.052 100 K CA 0.371 56.716 56.287 0.097 0.000 1.004 100 K CB 0.349 32.930 32.500 0.135 0.000 0.873 100 K HN 0.872 nan 8.250 nan 0.000 0.523 101 D N -0.718 119.689 120.400 0.012 0.000 2.926 101 D HA 0.136 4.776 4.640 -0.000 0.000 0.272 101 D C -1.684 174.704 176.300 0.146 0.000 1.172 101 D CA -0.573 53.403 54.000 -0.040 0.000 0.731 101 D CB 0.986 41.605 40.800 -0.302 0.000 1.282 101 D HN 0.032 nan 8.370 nan 0.000 0.430 102 R N 0.437 121.030 120.500 0.155 0.000 2.626 102 R HA 0.763 5.103 4.340 -0.000 0.000 0.274 102 R C -1.854 174.595 176.300 0.249 0.000 1.031 102 R CA -0.944 55.329 56.100 0.288 0.000 0.898 102 R CB 1.458 31.867 30.300 0.182 0.000 1.222 102 R HN 0.111 nan 8.270 nan 0.000 0.455 103 V N 2.906 123.040 119.914 0.366 0.000 2.417 103 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 103 V C -0.418 175.859 176.094 0.304 0.000 1.024 103 V CA -0.758 61.733 62.300 0.318 0.000 0.861 103 V CB 1.794 33.845 31.823 0.379 0.000 0.985 103 V HN 0.578 nan 8.190 nan 0.000 0.436 104 V N 4.852 124.880 119.914 0.189 0.000 2.347 104 V HA 0.932 5.052 4.120 -0.000 0.000 0.280 104 V C 0.626 176.799 176.094 0.132 0.000 1.021 104 V CA 0.564 62.940 62.300 0.127 0.000 0.847 104 V CB 0.587 32.450 31.823 0.068 0.000 0.990 104 V HN 1.306 nan 8.190 nan 0.000 0.444 105 G N 4.248 113.126 108.800 0.131 0.000 2.525 105 G HA2 0.264 4.224 3.960 -0.000 0.000 0.685 105 G HA3 0.264 4.224 3.960 -0.000 0.000 0.685 105 G C 0.042 175.068 174.900 0.209 0.000 1.290 105 G CA -0.255 44.919 45.100 0.123 0.000 0.915 105 G HN 1.471 nan 8.290 nan 0.000 0.548 106 A N -0.127 122.781 122.820 0.147 0.000 2.728 106 A HA 0.560 4.880 4.320 -0.000 0.000 0.258 106 A C 0.977 178.631 177.584 0.118 0.000 1.454 106 A CA 0.055 52.187 52.037 0.158 0.000 1.146 106 A CB -0.905 18.155 19.000 0.100 0.000 0.985 106 A HN 0.908 nan 8.150 nan 0.000 0.603 107 I N 0.749 121.393 120.570 0.124 0.000 2.213 107 I HA 0.010 4.180 4.170 -0.000 0.000 0.295 107 I C 1.025 177.171 176.117 0.048 0.000 1.172 107 I CA -0.339 61.009 61.300 0.079 0.000 1.443 107 I CB -0.037 38.012 38.000 0.082 0.000 1.491 107 I HN 0.405 nan 8.210 nan 0.000 0.652 108 K N 3.383 123.805 120.400 0.037 0.000 2.001 108 K HA -0.252 4.068 4.320 -0.000 0.000 0.223 108 K C 1.582 178.186 176.600 0.006 0.000 1.055 108 K CA 1.832 58.126 56.287 0.011 0.000 0.965 108 K CB -0.204 32.310 32.500 0.023 0.000 0.730 108 K HN 0.534 nan 8.250 nan 0.000 0.449 109 E N 0.637 120.848 120.200 0.019 0.000 2.130 109 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 109 E C 2.134 178.748 176.600 0.023 0.000 0.998 109 E CA 1.154 57.567 56.400 0.022 0.000 0.806 109 E CB -0.071 29.642 29.700 0.023 0.000 0.738 109 E HN 0.396 nan 8.360 nan 0.000 0.459 110 E N 0.434 120.650 120.200 0.026 0.000 2.274 110 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 110 E C 1.966 178.586 176.600 0.033 0.000 0.996 110 E CA 0.166 56.585 56.400 0.031 0.000 0.840 110 E CB 0.185 29.910 29.700 0.043 0.000 0.772 110 E HN 0.101 nan 8.360 nan 0.000 0.491 111 L N 0.179 121.408 121.223 0.010 0.000 2.062 111 L HA -0.018 4.322 4.340 -0.000 0.000 0.202 111 L C 2.179 179.067 176.870 0.031 0.000 1.079 111 L CA 1.830 56.662 54.840 -0.013 0.000 0.755 111 L CB -0.736 41.200 42.059 -0.204 0.000 0.913 111 L HN -0.045 nan 8.230 nan 0.000 0.445 112 T N 0.297 114.861 114.554 0.017 0.000 2.969 112 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 112 T C 1.589 176.333 174.700 0.073 0.000 1.127 112 T CA 1.140 63.272 62.100 0.055 0.000 1.102 112 T CB -0.434 68.462 68.868 0.048 0.000 0.855 112 T HN 0.539 nan 8.240 nan 0.000 0.536 113 A N 1.500 124.350 122.820 0.051 0.000 1.909 113 A HA 0.191 4.511 4.320 -0.000 0.000 0.210 113 A C 2.104 179.702 177.584 0.025 0.000 1.273 113 A CA 0.315 52.377 52.037 0.042 0.000 0.654 113 A CB -0.124 18.892 19.000 0.026 0.000 0.945 113 A HN 0.312 nan 8.150 nan 0.000 0.471 114 K N 0.098 120.503 120.400 0.010 0.000 2.442 114 K HA -0.067 4.253 4.320 -0.000 0.000 0.199 114 K C 1.639 178.229 176.600 -0.018 0.000 1.044 114 K CA 1.076 57.331 56.287 -0.052 0.000 0.941 114 K CB -0.236 32.148 32.500 -0.194 0.000 0.759 114 K HN 0.310 nan 8.250 nan 0.000 0.472 115 V N 0.327 120.283 119.914 0.069 0.000 2.407 115 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 115 V C 2.016 177.945 176.094 -0.276 0.000 1.041 115 V CA 2.098 64.410 62.300 0.021 0.000 1.040 115 V CB -0.199 31.587 31.823 -0.063 0.000 0.671 115 V HN 0.401 nan 8.190 nan 0.000 0.455 116 G N -0.139 108.580 108.800 -0.134 0.000 2.408 116 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 116 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 116 G C 1.506 176.406 174.900 0.000 0.000 1.150 116 G CA 1.062 46.170 45.100 0.013 0.000 0.776 116 G HN 0.507 nan 8.290 nan 0.000 0.542 117 L N -0.166 121.030 121.223 -0.046 0.000 2.201 117 L HA 0.081 4.421 4.340 -0.000 0.000 0.212 117 L C 2.303 179.019 176.870 -0.257 0.000 1.105 117 L CA 1.859 56.610 54.840 -0.148 0.000 0.775 117 L CB -0.378 41.548 42.059 -0.222 0.000 0.913 117 L HN 0.320 nan 8.230 nan 0.000 0.440 118 H N -1.716 117.276 119.070 -0.129 0.000 2.553 118 H HA 0.368 4.924 4.556 -0.000 0.000 0.276 118 H C 1.975 177.273 175.328 -0.051 0.000 0.979 118 H CA 0.701 56.695 56.048 -0.091 0.000 1.268 118 H CB 0.052 29.753 29.762 -0.102 0.000 1.450 118 H HN 0.405 nan 8.280 nan 0.000 0.527 119 A N 0.885 123.708 122.820 0.003 0.000 1.831 119 A HA 0.151 4.471 4.320 -0.000 0.000 0.213 119 A C 2.325 179.978 177.584 0.114 0.000 1.223 119 A CA 1.299 53.331 52.037 -0.010 0.000 0.604 119 A CB -1.095 17.708 19.000 -0.328 0.000 0.878 119 A HN 0.389 nan 8.150 nan 0.000 0.450 120 A N -1.073 121.863 122.820 0.193 0.000 1.832 120 A HA 0.531 4.851 4.320 -0.000 0.000 0.214 120 A C 1.183 178.816 177.584 0.081 0.000 1.204 120 A CA 2.180 54.330 52.037 0.187 0.000 0.606 120 A CB -0.644 18.508 19.000 0.253 0.000 0.849 120 A HN 1.963 nan 8.150 nan 0.000 0.445 121 A N 0.000 122.846 122.820 0.044 0.000 2.254 121 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 121 A CA 0.000 nan 52.037 nan 0.000 0.836 121 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486