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 2bh8_1_A DATA FIRST_RESID 18 DATA SEQUENCE KMTGIVKWFN ADKGFGFITP DDGSKDVFVH FSAGSSGAAV RGNPQQGDRV DATA SEQUENCE EGKIKSITDF GIFIGLDGGI DGLVHLSDIS WAQAE 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.583 176.600 -0.028 0.000 0.988 18 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 18 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 19 M N 2.841 122.420 119.600 -0.036 0.000 2.125 19 M HA 0.324 4.801 4.480 -0.005 0.000 0.321 19 M C -0.578 175.694 176.300 -0.048 0.000 0.983 19 M CA -0.364 54.911 55.300 -0.041 0.000 0.934 19 M CB 1.567 34.140 32.600 -0.045 0.000 1.542 19 M HN 0.668 nan 8.290 nan 0.000 0.424 20 T N 1.311 115.838 114.554 -0.044 0.000 2.885 20 T HA 0.976 5.323 4.350 -0.005 0.000 0.285 20 T C -0.115 174.556 174.700 -0.049 0.000 1.019 20 T CA -0.594 61.477 62.100 -0.048 0.000 1.010 20 T CB 2.199 71.043 68.868 -0.040 0.000 1.022 20 T HN 0.842 nan 8.240 nan 0.000 0.466 21 G N 1.037 109.804 108.800 -0.053 0.000 2.490 21 G HA2 0.549 4.506 3.960 -0.005 0.000 0.308 21 G HA3 0.549 4.506 3.960 -0.005 0.000 0.308 21 G C -2.087 172.782 174.900 -0.051 0.000 1.286 21 G CA -0.832 44.237 45.100 -0.051 0.000 0.825 21 G HN 0.742 nan 8.290 nan 0.000 0.479 22 I N 0.855 121.399 120.570 -0.043 0.000 2.533 22 I HA 0.366 4.533 4.170 -0.005 0.000 0.290 22 I C 0.241 176.347 176.117 -0.017 0.000 1.056 22 I CA -0.802 60.479 61.300 -0.031 0.000 1.057 22 I CB 1.612 39.606 38.000 -0.010 0.000 1.240 22 I HN 0.240 nan 8.210 nan 0.000 0.423 23 V N 7.298 127.202 119.914 -0.017 0.000 2.529 23 V HA 0.058 4.175 4.120 -0.005 0.000 0.292 23 V C 1.452 177.599 176.094 0.089 0.000 1.028 23 V CA 0.076 62.397 62.300 0.034 0.000 1.074 23 V CB 0.348 32.157 31.823 -0.023 0.000 0.958 23 V HN 0.696 nan 8.190 nan 0.000 0.481 24 K N 4.686 125.154 120.400 0.113 0.000 2.141 24 K HA 0.171 4.488 4.320 -0.005 0.000 0.202 24 K C 0.261 177.054 176.600 0.322 0.000 1.045 24 K CA 0.896 57.296 56.287 0.188 0.000 0.971 24 K CB 0.456 33.099 32.500 0.240 0.000 0.795 24 K HN 0.861 nan 8.250 nan 0.000 0.459 25 W N -1.593 119.902 121.300 0.324 0.000 3.066 25 W HA 0.606 5.262 4.660 -0.006 0.000 0.330 25 W C -1.551 175.200 176.519 0.387 0.000 1.253 25 W CA -1.104 56.410 57.345 0.281 0.000 1.187 25 W CB 0.423 30.002 29.460 0.198 0.000 1.434 25 W HN -0.192 nan 8.180 nan 0.000 0.572 26 F N 1.698 121.912 119.950 0.440 0.000 2.688 26 F HA 0.302 4.826 4.527 -0.004 0.000 0.308 26 F C -0.878 174.956 175.800 0.057 0.000 1.117 26 F CA -0.650 57.468 58.000 0.197 0.000 0.976 26 F CB 2.152 41.199 39.000 0.079 0.000 1.291 26 F HN 0.349 nan 8.300 nan 0.000 0.439 27 N N 2.637 121.215 118.700 -0.204 0.000 2.750 27 N HA 0.390 5.127 4.740 -0.005 0.000 0.253 27 N C 0.101 175.433 175.510 -0.296 0.000 1.408 27 N CA 0.412 53.251 53.050 -0.351 0.000 0.780 27 N CB 1.393 39.386 38.487 -0.824 0.000 1.191 27 N HN 0.726 nan 8.380 nan 0.000 0.511 28 A N 1.329 124.233 122.820 0.141 0.000 1.902 28 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 28 A C 1.746 179.364 177.584 0.056 0.000 1.181 28 A CA 1.810 54.008 52.037 0.268 0.000 0.623 28 A CB -0.421 18.767 19.000 0.314 0.000 0.818 28 A HN 0.609 nan 8.150 nan 0.000 0.443 29 D N -0.665 119.740 120.400 0.008 0.000 2.149 29 D HA -0.131 4.506 4.640 -0.005 0.000 0.198 29 D C 1.534 177.802 176.300 -0.054 0.000 0.990 29 D CA 1.230 55.226 54.000 -0.006 0.000 0.839 29 D CB 0.089 40.892 40.800 0.005 0.000 0.948 29 D HN 0.202 nan 8.370 nan 0.000 0.460 30 K N -0.680 119.648 120.400 -0.122 0.000 2.374 30 K HA 0.265 4.582 4.320 -0.005 0.000 0.196 30 K C 1.015 177.517 176.600 -0.163 0.000 1.023 30 K CA 0.615 56.871 56.287 -0.052 0.000 1.103 30 K CB 0.463 33.057 32.500 0.158 0.000 0.848 30 K HN 0.191 nan 8.250 nan 0.000 0.528 31 G N 2.471 110.965 108.800 -0.511 0.000 2.256 31 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.272 31 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.272 31 G C -0.193 174.044 174.900 -1.105 0.000 1.076 31 G CA 0.608 44.966 45.100 -1.236 0.000 0.882 31 G HN 0.363 nan 8.290 nan 0.000 0.497 32 F N -2.316 117.203 119.950 -0.717 0.000 2.662 32 F HA 0.917 5.442 4.527 -0.004 0.000 0.312 32 F C 0.270 175.667 175.800 -0.671 0.000 1.113 32 F CA -0.913 56.745 58.000 -0.568 0.000 0.951 32 F CB 1.110 40.020 39.000 -0.149 0.000 1.344 32 F HN 0.832 nan 8.300 nan 0.000 0.462 33 G N 0.002 108.463 108.800 -0.565 0.000 2.488 33 G HA2 0.544 4.501 3.960 -0.005 0.000 0.301 33 G HA3 0.544 4.501 3.960 -0.005 0.000 0.301 33 G C -2.752 171.789 174.900 -0.598 0.000 1.339 33 G CA -0.861 43.737 45.100 -0.836 0.000 0.803 33 G HN 0.923 nan 8.290 nan 0.000 0.482 34 F N 0.156 119.588 119.950 -0.863 0.000 2.573 34 F HA 0.766 5.289 4.527 -0.006 0.000 0.316 34 F C -0.772 174.788 175.800 -0.399 0.000 1.148 34 F CA -0.747 56.750 58.000 -0.837 0.000 0.940 34 F CB 1.666 39.587 39.000 -1.800 0.000 1.214 34 F HN 0.380 nan 8.300 nan 0.000 0.448 35 I N 3.847 124.098 120.570 -0.531 0.000 2.689 35 I HA 0.361 4.528 4.170 -0.005 0.000 0.299 35 I C -0.681 175.247 176.117 -0.315 0.000 1.059 35 I CA -0.761 60.379 61.300 -0.267 0.000 1.055 35 I CB 2.608 40.510 38.000 -0.163 0.000 1.243 35 I HN 0.420 nan 8.210 nan 0.000 0.425 36 T N 6.087 120.560 114.554 -0.135 0.000 2.781 36 T HA 0.349 4.696 4.350 -0.005 0.000 0.305 36 T C -2.495 172.162 174.700 -0.073 0.000 1.001 36 T CA -1.257 60.789 62.100 -0.090 0.000 0.950 36 T CB 0.894 69.756 68.868 -0.009 0.000 0.955 36 T HN 0.211 nan 8.240 nan 0.000 0.471 37 P HA 0.218 nan 4.420 nan 0.000 0.271 37 P C 0.371 177.649 177.300 -0.037 0.000 1.218 37 P CA -0.373 62.691 63.100 -0.061 0.000 0.780 37 P CB 0.689 32.352 31.700 -0.063 0.000 0.901 38 D N -0.221 120.160 120.400 -0.032 0.000 2.178 38 D HA -0.081 4.556 4.640 -0.005 0.000 0.201 38 D C 0.049 176.339 176.300 -0.017 0.000 0.980 38 D CA 1.659 55.646 54.000 -0.021 0.000 0.842 38 D CB -0.145 40.642 40.800 -0.021 0.000 0.948 38 D HN 0.399 nan 8.370 nan 0.000 0.472 39 D N -1.166 119.222 120.400 -0.020 0.000 2.228 39 D HA 0.530 5.167 4.640 -0.005 0.000 0.247 39 D C 0.976 177.267 176.300 -0.014 0.000 0.995 39 D CA 0.003 53.995 54.000 -0.014 0.000 0.903 39 D CB 1.586 42.377 40.800 -0.014 0.000 1.205 39 D HN 0.121 nan 8.370 nan 0.000 0.459 40 G N 0.487 109.283 108.800 -0.008 0.000 2.796 40 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.226 40 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.226 40 G C 0.362 175.261 174.900 -0.001 0.000 1.381 40 G CA 0.141 45.238 45.100 -0.004 0.000 0.867 40 G HN 0.822 nan 8.290 nan 0.000 0.552 41 S N -1.273 114.429 115.700 0.004 0.000 2.650 41 S HA 0.483 4.950 4.470 -0.005 0.000 0.240 41 S C 0.345 174.954 174.600 0.016 0.000 1.007 41 S CA 0.449 58.656 58.200 0.012 0.000 0.984 41 S CB 0.367 63.577 63.200 0.016 0.000 0.910 41 S HN 0.711 nan 8.310 nan 0.000 0.509 42 K N 1.744 122.146 120.400 0.003 0.000 2.345 42 K HA 0.472 4.789 4.320 -0.005 0.000 0.255 42 K C -1.334 175.243 176.600 -0.039 0.000 0.934 42 K CA -0.743 55.546 56.287 0.002 0.000 0.801 42 K CB 1.176 33.678 32.500 0.004 0.000 1.137 42 K HN 0.091 nan 8.250 nan 0.000 0.424 43 D N 1.106 121.479 120.400 -0.046 0.000 2.360 43 D HA 0.164 4.801 4.640 -0.005 0.000 0.242 43 D C -0.755 175.362 176.300 -0.304 0.000 1.184 43 D CA -0.207 53.665 54.000 -0.213 0.000 0.930 43 D CB 1.459 42.150 40.800 -0.181 0.000 1.161 43 D HN 0.075 nan 8.370 nan 0.000 0.447 44 V N 1.906 121.483 119.914 -0.562 0.000 2.577 44 V HA 0.349 4.466 4.120 -0.005 0.000 0.303 44 V C -1.441 174.332 176.094 -0.534 0.000 1.042 44 V CA -0.908 61.165 62.300 -0.378 0.000 0.872 44 V CB 1.402 33.101 31.823 -0.207 0.000 0.998 44 V HN 0.400 nan 8.190 nan 0.000 0.423 45 F N 8.328 128.111 119.950 -0.279 0.000 2.420 45 F HA 0.666 5.189 4.527 -0.006 0.000 0.352 45 F C -0.071 175.728 175.800 -0.002 0.000 1.108 45 F CA -0.202 57.779 58.000 -0.031 0.000 1.162 45 F CB 1.304 40.440 39.000 0.227 0.000 1.118 45 F HN 0.493 nan 8.300 nan 0.000 0.510 46 V N 4.965 124.441 119.914 -0.730 0.000 2.581 46 V HA 0.534 4.651 4.120 -0.005 0.000 0.303 46 V C -1.055 174.655 176.094 -0.640 0.000 1.041 46 V CA -0.570 61.447 62.300 -0.471 0.000 0.907 46 V CB 1.543 33.273 31.823 -0.155 0.000 0.994 46 V HN 0.920 nan 8.190 nan 0.000 0.442 47 H N 4.340 123.211 119.070 -0.332 0.000 2.679 47 H HA 0.743 5.296 4.556 -0.005 0.000 0.360 47 H C -1.843 173.504 175.328 0.031 0.000 1.105 47 H CA -0.535 55.391 56.048 -0.204 0.000 1.196 47 H CB 2.186 31.907 29.762 -0.069 0.000 1.636 47 H HN 0.871 nan 8.280 nan 0.000 0.531 48 F N 0.208 119.806 119.950 -0.586 0.000 2.693 48 F HA 0.434 4.959 4.527 -0.004 0.000 0.309 48 F C -1.205 174.377 175.800 -0.362 0.000 1.129 48 F CA -1.080 56.718 58.000 -0.336 0.000 0.948 48 F CB 0.969 39.870 39.000 -0.164 0.000 1.315 48 F HN 0.237 nan 8.300 nan 0.000 0.447 49 S N 1.793 117.487 115.700 -0.010 0.000 2.465 49 S HA 0.568 5.035 4.470 -0.005 0.000 0.280 49 S C 0.170 174.839 174.600 0.116 0.000 1.232 49 S CA -0.213 57.975 58.200 -0.021 0.000 1.066 49 S CB 0.374 63.599 63.200 0.043 0.000 0.929 49 S HN 0.913 nan 8.310 nan 0.000 0.494 50 A N 3.556 126.362 122.820 -0.023 0.000 2.450 50 A HA 0.705 5.022 4.320 -0.005 0.000 0.255 50 A C 0.927 178.561 177.584 0.084 0.000 1.096 50 A CA 0.277 52.374 52.037 0.100 0.000 0.778 50 A CB -0.084 18.908 19.000 -0.014 0.000 1.031 50 A HN 1.055 nan 8.150 nan 0.000 0.494 51 G N 0.382 109.245 108.800 0.104 0.000 2.392 51 G HA2 0.484 4.441 3.960 -0.005 0.000 0.260 51 G HA3 0.484 4.441 3.960 -0.005 0.000 0.260 51 G C -0.905 174.026 174.900 0.051 0.000 1.226 51 G CA 0.001 45.137 45.100 0.061 0.000 0.913 51 G HN 1.028 nan 8.290 nan 0.000 0.483 52 S N -0.276 115.444 115.700 0.034 0.000 2.500 52 S HA 0.650 5.117 4.470 -0.005 0.000 0.301 52 S C 0.324 174.932 174.600 0.014 0.000 1.092 52 S CA 0.153 58.365 58.200 0.021 0.000 1.030 52 S CB 1.635 64.844 63.200 0.016 0.000 1.031 52 S HN 1.538 nan 8.310 nan 0.000 0.483 53 S N 0.235 115.938 115.700 0.005 0.000 3.082 53 S HA 0.559 5.026 4.470 -0.005 0.000 0.253 53 S C 0.874 175.470 174.600 -0.007 0.000 0.961 53 S CA 0.119 58.317 58.200 -0.002 0.000 1.129 53 S CB 0.387 63.582 63.200 -0.008 0.000 1.083 53 S HN 1.268 nan 8.310 nan 0.000 0.605 54 G N 0.683 109.480 108.800 -0.006 0.000 3.006 54 G HA2 0.225 4.182 3.960 -0.005 0.000 0.195 54 G HA3 0.225 4.182 3.960 -0.005 0.000 0.195 54 G C 0.216 175.110 174.900 -0.009 0.000 1.034 54 G CA 0.000 45.096 45.100 -0.007 0.000 0.807 54 G HN 1.177 nan 8.290 nan 0.000 0.469 55 A N 0.460 123.273 122.820 -0.012 0.000 2.281 55 A HA 0.970 5.287 4.320 -0.005 0.000 0.329 55 A C 0.679 178.257 177.584 -0.009 0.000 1.122 55 A CA 0.704 52.733 52.037 -0.013 0.000 0.850 55 A CB 0.999 19.987 19.000 -0.021 0.000 1.207 55 A HN 1.964 nan 8.150 nan 0.000 0.495 56 A N 0.139 122.954 122.820 -0.009 0.000 2.406 56 A HA 0.495 4.812 4.320 -0.005 0.000 0.243 56 A C 0.319 177.899 177.584 -0.007 0.000 1.082 56 A CA -0.219 51.814 52.037 -0.006 0.000 0.786 56 A CB -0.122 18.874 19.000 -0.007 0.000 1.029 56 A HN 1.108 nan 8.150 nan 0.000 0.495 57 V N 1.451 121.365 119.914 -0.001 0.000 2.655 57 V HA 0.458 4.575 4.120 -0.005 0.000 0.300 57 V C 1.214 177.305 176.094 -0.005 0.000 1.044 57 V CA 0.767 63.069 62.300 0.003 0.000 1.095 57 V CB 0.367 32.198 31.823 0.013 0.000 0.952 57 V HN 1.264 nan 8.190 nan 0.000 0.485 58 R N 3.168 123.662 120.500 -0.011 0.000 2.691 58 R HA 0.776 5.113 4.340 -0.005 0.000 0.259 58 R C 0.440 176.730 176.300 -0.018 0.000 1.048 58 R CA -0.180 55.906 56.100 -0.024 0.000 1.086 58 R CB 0.614 30.886 30.300 -0.047 0.000 1.166 58 R HN 1.182 nan 8.270 nan 0.000 0.526 59 G N 0.477 109.261 108.800 -0.026 0.000 2.483 59 G HA2 0.220 4.177 3.960 -0.005 0.000 0.248 59 G HA3 0.220 4.177 3.960 -0.005 0.000 0.248 59 G C 0.071 174.956 174.900 -0.024 0.000 1.248 59 G CA -0.403 44.688 45.100 -0.016 0.000 0.838 59 G HN 0.915 nan 8.290 nan 0.000 0.566 60 N N 2.329 121.034 118.700 0.008 0.000 2.301 60 N HA -0.010 4.727 4.740 -0.005 0.000 0.267 60 N C -1.871 173.618 175.510 -0.036 0.000 1.304 60 N CA -0.840 52.226 53.050 0.027 0.000 0.851 60 N CB 0.725 39.256 38.487 0.073 0.000 1.070 60 N HN 0.159 nan 8.380 nan 0.000 0.483 61 P HA 0.071 nan 4.420 nan 0.000 0.272 61 P C -0.925 176.335 177.300 -0.066 0.000 1.230 61 P CA -0.038 62.946 63.100 -0.194 0.000 0.788 61 P CB 0.811 32.243 31.700 -0.446 0.000 0.949 62 Q N -0.017 119.760 119.800 -0.037 0.000 2.297 62 Q HA 0.279 4.616 4.340 -0.005 0.000 0.269 62 Q C -0.056 175.969 176.000 0.042 0.000 1.051 62 Q CA -1.015 54.807 55.803 0.031 0.000 0.869 62 Q CB 0.970 29.721 28.738 0.022 0.000 1.346 62 Q HN 0.457 nan 8.270 nan 0.000 0.457 63 Q N -0.250 119.604 119.800 0.090 0.000 2.308 63 Q HA 0.158 4.495 4.340 -0.005 0.000 0.313 63 Q C 0.514 176.544 176.000 0.051 0.000 1.075 63 Q CA 1.589 57.450 55.803 0.097 0.000 0.995 63 Q CB -0.093 28.716 28.738 0.118 0.000 1.107 63 Q HN 0.917 nan 8.270 nan 0.000 0.380 64 G N 3.413 112.236 108.800 0.038 0.000 2.213 64 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.236 64 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.236 64 G C -0.398 174.495 174.900 -0.011 0.000 0.991 64 G CA -0.014 45.096 45.100 0.017 0.000 0.629 64 G HN 0.663 nan 8.290 nan 0.000 0.517 65 D N 0.998 121.380 120.400 -0.030 0.000 2.341 65 D HA 0.445 5.082 4.640 -0.005 0.000 0.245 65 D C 1.014 177.266 176.300 -0.081 0.000 1.106 65 D CA -0.253 53.708 54.000 -0.064 0.000 0.905 65 D CB 0.522 41.261 40.800 -0.102 0.000 1.202 65 D HN 0.071 nan 8.370 nan 0.000 0.426 66 R N 0.718 121.170 120.500 -0.081 0.000 2.537 66 R HA 0.303 4.640 4.340 -0.005 0.000 0.280 66 R C -0.531 175.694 176.300 -0.125 0.000 1.058 66 R CA -0.182 55.867 56.100 -0.086 0.000 1.057 66 R CB 0.768 31.026 30.300 -0.071 0.000 0.973 66 R HN 0.233 nan 8.270 nan 0.000 0.438 67 V N 2.510 122.354 119.914 -0.117 0.000 2.888 67 V HA 0.423 4.540 4.120 -0.005 0.000 0.309 67 V C -1.050 174.982 176.094 -0.102 0.000 1.114 67 V CA -0.579 61.638 62.300 -0.140 0.000 0.940 67 V CB 2.441 34.170 31.823 -0.156 0.000 1.021 67 V HN 0.805 nan 8.190 nan 0.000 0.426 68 E N 2.864 123.000 120.200 -0.108 0.000 2.343 68 E HA 0.825 5.172 4.350 -0.005 0.000 0.270 68 E C -0.527 176.015 176.600 -0.095 0.000 0.895 68 E CA -0.425 55.922 56.400 -0.088 0.000 0.767 68 E CB 2.476 32.128 29.700 -0.079 0.000 1.248 68 E HN 1.089 nan 8.360 nan 0.000 0.440 69 G N 1.058 109.811 108.800 -0.079 0.000 2.608 69 G HA2 0.436 4.393 3.960 -0.005 0.000 0.291 69 G HA3 0.436 4.393 3.960 -0.005 0.000 0.291 69 G C -1.728 173.138 174.900 -0.057 0.000 1.425 69 G CA -0.701 44.352 45.100 -0.079 0.000 0.787 69 G HN 0.293 nan 8.290 nan 0.000 0.484 70 K N 0.129 120.499 120.400 -0.050 0.000 2.292 70 K HA 0.687 5.004 4.320 -0.005 0.000 0.257 70 K C -0.133 176.453 176.600 -0.024 0.000 0.940 70 K CA -0.816 55.451 56.287 -0.033 0.000 0.811 70 K CB 1.266 33.748 32.500 -0.029 0.000 1.120 70 K HN 0.609 nan 8.250 nan 0.000 0.428 71 I N -0.197 120.364 120.570 -0.015 0.000 2.740 71 I HA 0.585 4.752 4.170 -0.005 0.000 0.303 71 I C -1.330 174.792 176.117 0.009 0.000 1.044 71 I CA -0.971 60.328 61.300 -0.003 0.000 1.064 71 I CB 2.107 40.103 38.000 -0.006 0.000 1.249 71 I HN 0.480 nan 8.210 nan 0.000 0.433 72 K N 2.931 123.344 120.400 0.022 0.000 2.464 72 K HA 0.453 4.770 4.320 -0.005 0.000 0.253 72 K C -0.811 175.818 176.600 0.049 0.000 0.933 72 K CA -0.739 55.570 56.287 0.036 0.000 0.801 72 K CB 2.483 35.010 32.500 0.044 0.000 1.271 72 K HN 0.671 nan 8.250 nan 0.000 0.430 73 S N 1.595 117.326 115.700 0.052 0.000 2.568 73 S HA 0.153 4.620 4.470 -0.005 0.000 0.282 73 S C 0.418 175.074 174.600 0.094 0.000 1.338 73 S CA -0.271 57.967 58.200 0.063 0.000 1.045 73 S CB 0.131 63.366 63.200 0.059 0.000 0.873 73 S HN 0.357 nan 8.310 nan 0.000 0.516 74 I N 3.119 123.750 120.570 0.103 0.000 2.256 74 I HA 0.104 4.271 4.170 -0.005 0.000 0.294 74 I C 1.475 177.735 176.117 0.238 0.000 1.127 74 I CA -0.203 61.191 61.300 0.157 0.000 1.247 74 I CB 0.182 38.240 38.000 0.097 0.000 1.460 74 I HN 0.787 nan 8.210 nan 0.000 0.511 75 T N -0.781 113.888 114.554 0.191 0.000 3.037 75 T HA 0.143 4.490 4.350 -0.005 0.000 0.252 75 T C 0.308 175.053 174.700 0.075 0.000 1.073 75 T CA 0.109 62.300 62.100 0.151 0.000 1.091 75 T CB -0.105 68.812 68.868 0.082 0.000 0.935 75 T HN 0.346 nan 8.240 nan 0.000 0.488 76 D N 1.331 121.763 120.400 0.054 0.000 2.440 76 D HA 0.566 5.203 4.640 -0.005 0.000 0.252 76 D C -1.062 175.195 176.300 -0.072 0.000 1.180 76 D CA -0.643 53.287 54.000 -0.116 0.000 0.894 76 D CB 1.015 41.710 40.800 -0.175 0.000 1.111 76 D HN 0.493 nan 8.370 nan 0.000 0.544 77 F N -0.310 119.574 119.950 -0.110 0.000 2.662 77 F HA 0.887 5.410 4.527 -0.006 0.000 0.312 77 F C -0.344 175.403 175.800 -0.089 0.000 1.113 77 F CA -1.303 56.649 58.000 -0.079 0.000 0.951 77 F CB 1.246 40.230 39.000 -0.025 0.000 1.344 77 F HN 0.202 nan 8.300 nan 0.000 0.462 78 G N 1.453 110.371 108.800 0.196 0.000 2.495 78 G HA2 0.675 4.632 3.960 -0.005 0.000 0.318 78 G HA3 0.675 4.632 3.960 -0.005 0.000 0.318 78 G C -1.682 173.269 174.900 0.086 0.000 1.257 78 G CA -1.005 44.100 45.100 0.008 0.000 0.962 78 G HN 0.777 nan 8.290 nan 0.000 0.483 79 I N 1.533 122.111 120.570 0.013 0.000 2.355 79 I HA 0.303 4.470 4.170 -0.005 0.000 0.288 79 I C -0.719 175.301 176.117 -0.162 0.000 0.999 79 I CA -0.555 60.756 61.300 0.019 0.000 1.163 79 I CB 1.508 39.569 38.000 0.102 0.000 1.316 79 I HN 0.248 nan 8.210 nan 0.000 0.454 80 F N 6.287 126.273 119.950 0.061 0.000 2.427 80 F HA 0.351 4.880 4.527 0.003 0.000 0.352 80 F C 0.393 176.209 175.800 0.028 0.000 1.100 80 F CA -0.281 57.743 58.000 0.039 0.000 1.191 80 F CB 0.770 39.789 39.000 0.032 0.000 1.128 80 F HN 0.181 nan 8.300 nan 0.000 0.533 81 I N 2.968 123.636 120.570 0.163 0.000 2.378 81 I HA 0.308 4.475 4.170 -0.005 0.000 0.291 81 I C 0.685 176.863 176.117 0.101 0.000 0.992 81 I CA -0.501 60.858 61.300 0.098 0.000 1.154 81 I CB 0.928 38.956 38.000 0.046 0.000 1.315 81 I HN 0.596 nan 8.210 nan 0.000 0.448 82 G N 4.956 113.801 108.800 0.074 0.000 2.634 82 G HA2 0.356 4.313 3.960 -0.005 0.000 0.255 82 G HA3 0.356 4.313 3.960 -0.005 0.000 0.255 82 G C 0.983 175.907 174.900 0.040 0.000 1.205 82 G CA -0.494 44.638 45.100 0.055 0.000 0.884 82 G HN 0.668 nan 8.290 nan 0.000 0.549 83 L N 0.001 121.243 121.223 0.031 0.000 2.131 83 L HA -0.077 4.260 4.340 -0.005 0.000 0.210 83 L C 2.332 179.212 176.870 0.016 0.000 1.092 83 L CA 1.526 56.379 54.840 0.022 0.000 0.759 83 L CB -0.154 41.914 42.059 0.017 0.000 0.903 83 L HN 0.730 nan 8.230 nan 0.000 0.435 84 D N -0.942 119.467 120.400 0.015 0.000 2.349 84 D HA 0.010 4.647 4.640 -0.005 0.000 0.224 84 D C 1.402 177.709 176.300 0.011 0.000 1.029 84 D CA 0.794 54.800 54.000 0.010 0.000 0.879 84 D CB 0.113 40.917 40.800 0.007 0.000 0.906 84 D HN 0.252 nan 8.370 nan 0.000 0.528 85 G N -0.989 107.821 108.800 0.017 0.000 2.175 85 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.244 85 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.244 85 G C 0.609 175.521 174.900 0.019 0.000 0.982 85 G CA 0.019 45.129 45.100 0.017 0.000 0.641 85 G HN 0.796 nan 8.290 nan 0.000 0.527 86 G N -0.697 108.116 108.800 0.022 0.000 2.547 86 G HA2 0.592 4.549 3.960 -0.005 0.000 0.291 86 G HA3 0.592 4.549 3.960 -0.005 0.000 0.291 86 G C 0.198 175.118 174.900 0.034 0.000 1.211 86 G CA -0.878 44.234 45.100 0.021 0.000 0.950 86 G HN 0.628 nan 8.290 nan 0.000 0.504 87 I N 0.820 121.407 120.570 0.029 0.000 2.294 87 I HA 0.123 4.290 4.170 -0.005 0.000 0.295 87 I C -0.239 175.909 176.117 0.051 0.000 1.098 87 I CA -0.112 61.213 61.300 0.041 0.000 1.277 87 I CB 1.074 39.087 38.000 0.022 0.000 1.434 87 I HN 0.285 nan 8.210 nan 0.000 0.498 88 D N 5.012 125.467 120.400 0.091 0.000 2.424 88 D HA 0.346 4.983 4.640 -0.005 0.000 0.220 88 D C 0.506 176.875 176.300 0.115 0.000 1.150 88 D CA 0.274 54.325 54.000 0.086 0.000 0.831 88 D CB 1.097 41.950 40.800 0.088 0.000 0.981 88 D HN 0.720 nan 8.370 nan 0.000 0.500 89 G N 0.167 109.065 108.800 0.163 0.000 2.358 89 G HA2 0.356 4.313 3.960 -0.005 0.000 0.303 89 G HA3 0.356 4.313 3.960 -0.005 0.000 0.303 89 G C -2.334 172.716 174.900 0.249 0.000 1.537 89 G CA -0.976 44.237 45.100 0.188 0.000 0.928 89 G HN 0.047 nan 8.290 nan 0.000 0.656 90 L N 1.217 122.560 121.223 0.200 0.000 2.491 90 L HA 0.788 5.125 4.340 -0.005 0.000 0.267 90 L C -0.237 176.749 176.870 0.193 0.000 0.971 90 L CA -0.723 54.212 54.840 0.158 0.000 0.857 90 L CB 1.751 43.830 42.059 0.033 0.000 1.226 90 L HN 1.412 nan 8.230 nan 0.000 0.408 91 V N 0.880 120.948 119.914 0.256 0.000 2.919 91 V HA 0.608 4.725 4.120 -0.005 0.000 0.316 91 V C -0.317 175.936 176.094 0.265 0.000 1.077 91 V CA -0.678 61.781 62.300 0.264 0.000 0.977 91 V CB 1.667 33.688 31.823 0.329 0.000 1.039 91 V HN 0.880 nan 8.190 nan 0.000 0.441 92 H N 2.739 121.905 119.070 0.160 0.000 2.683 92 H HA 0.423 4.975 4.556 -0.006 0.000 0.339 92 H C -1.207 174.197 175.328 0.126 0.000 1.081 92 H CA -0.318 55.817 56.048 0.146 0.000 1.432 92 H CB 1.730 31.559 29.762 0.112 0.000 1.462 92 H HN 0.694 nan 8.280 nan 0.000 0.557 93 L N 4.954 125.966 121.223 -0.352 0.000 2.264 93 L HA 0.168 4.505 4.340 -0.005 0.000 0.287 93 L C 0.665 177.342 176.870 -0.322 0.000 1.039 93 L CA 0.170 54.886 54.840 -0.206 0.000 0.829 93 L CB 1.079 43.044 42.059 -0.156 0.000 1.211 93 L HN 0.600 nan 8.230 nan 0.000 0.427 94 S N 2.542 118.240 115.700 -0.004 0.000 2.406 94 S HA 0.059 4.526 4.470 -0.005 0.000 0.224 94 S C 0.198 174.835 174.600 0.061 0.000 1.030 94 S CA 0.789 59.078 58.200 0.148 0.000 0.958 94 S CB -0.210 63.134 63.200 0.240 0.000 0.811 94 S HN 0.868 nan 8.310 nan 0.000 0.489 95 D N -1.043 119.381 120.400 0.040 0.000 2.671 95 D HA 0.417 5.054 4.640 -0.005 0.000 0.273 95 D C -1.288 175.036 176.300 0.040 0.000 1.264 95 D CA -0.595 53.422 54.000 0.029 0.000 0.788 95 D CB 1.225 42.042 40.800 0.028 0.000 1.324 95 D HN 0.199 nan 8.370 nan 0.000 0.424 96 I N 0.171 120.773 120.570 0.053 0.000 2.775 96 I HA 0.515 4.682 4.170 -0.005 0.000 0.295 96 I C -1.808 174.372 176.117 0.104 0.000 1.287 96 I CA -0.042 61.328 61.300 0.118 0.000 1.029 96 I CB 1.842 39.945 38.000 0.171 0.000 1.282 96 I HN 0.739 nan 8.210 nan 0.000 0.426 97 S N 4.852 120.638 115.700 0.145 0.000 2.550 97 S HA 0.844 5.311 4.470 -0.005 0.000 0.270 97 S C -1.528 173.188 174.600 0.192 0.000 1.145 97 S CA -0.692 57.490 58.200 -0.029 0.000 0.852 97 S CB 1.579 64.718 63.200 -0.101 0.000 1.119 97 S HN 0.948 nan 8.310 nan 0.000 0.465 98 W N -0.043 121.249 121.300 -0.014 0.000 3.005 98 W HA 0.845 5.501 4.660 -0.006 0.000 0.343 98 W C -1.470 175.043 176.519 -0.011 0.000 1.243 98 W CA -0.981 56.356 57.345 -0.013 0.000 1.186 98 W CB 0.776 30.225 29.460 -0.018 0.000 1.453 98 W HN 0.954 nan 8.180 nan 0.000 0.575 99 A N 2.382 125.314 122.820 0.188 0.000 2.249 99 A HA 0.498 4.815 4.320 -0.005 0.000 0.314 99 A C 0.049 177.786 177.584 0.254 0.000 1.290 99 A CA -0.750 51.344 52.037 0.094 0.000 0.893 99 A CB 0.361 19.403 19.000 0.070 0.000 1.165 99 A HN 0.681 nan 8.150 nan 0.000 0.530 100 Q N 2.378 122.291 119.800 0.188 0.000 2.361 100 Q HA 0.478 4.815 4.340 -0.005 0.000 0.276 100 Q C 0.160 176.250 176.000 0.150 0.000 1.022 100 Q CA 0.030 55.991 55.803 0.265 0.000 0.898 100 Q CB 0.682 29.529 28.738 0.182 0.000 1.246 100 Q HN 0.825 nan 8.270 nan 0.000 0.410 101 A N 2.748 125.643 122.820 0.125 0.000 2.488 101 A HA 0.250 4.567 4.320 -0.005 0.000 0.249 101 A C 0.214 177.830 177.584 0.054 0.000 1.083 101 A CA 0.504 52.583 52.037 0.069 0.000 0.768 101 A CB -0.177 18.850 19.000 0.044 0.000 1.017 101 A HN 1.085 nan 8.150 nan 0.000 0.496 102 E N 0.000 120.223 120.200 0.039 0.000 2.725 102 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 102 E CA 0.000 56.417 56.400 0.028 0.000 0.976 102 E CB 0.000 29.713 29.700 0.021 0.000 0.812 102 E HN 0.000 nan 8.360 nan 0.000 0.440