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 1ocr_1_H DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.597 176.600 -0.005 0.000 0.988 7 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 7 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 8 I N 3.811 124.397 120.570 0.026 0.000 2.406 8 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 8 I C 0.508 176.722 176.117 0.161 0.000 0.999 8 I CA -0.638 60.734 61.300 0.120 0.000 1.124 8 I CB 1.587 39.708 38.000 0.202 0.000 1.289 8 I HN 0.689 nan 8.210 nan 0.000 0.441 9 K N 4.457 124.934 120.400 0.128 0.000 2.582 9 K HA 0.095 4.415 4.320 -0.000 0.000 0.204 9 K C 0.003 176.677 176.600 0.123 0.000 1.221 9 K CA 0.025 56.370 56.287 0.096 0.000 1.048 9 K CB 0.071 32.597 32.500 0.043 0.000 1.011 9 K HN 0.583 nan 8.250 nan 0.000 0.597 10 N N 1.009 119.796 118.700 0.146 0.000 2.327 10 N HA -0.008 4.732 4.740 -0.000 0.000 0.231 10 N C -0.938 174.675 175.510 0.172 0.000 1.130 10 N CA -0.413 52.710 53.050 0.122 0.000 0.845 10 N CB 0.150 38.688 38.487 0.085 0.000 1.073 10 N HN 0.149 nan 8.380 nan 0.000 0.496 11 Y N 1.756 122.094 120.300 0.063 0.000 2.544 11 Y HA -0.030 4.520 4.550 -0.000 0.000 0.330 11 Y C 1.275 177.184 175.900 0.016 0.000 1.136 11 Y CA 0.712 58.847 58.100 0.059 0.000 1.417 11 Y CB 0.831 39.304 38.460 0.023 0.000 1.229 11 Y HN 0.170 nan 8.280 nan 0.000 0.532 12 Q N 2.655 122.271 119.800 -0.307 0.000 2.263 12 Q HA 0.125 4.465 4.340 -0.000 0.000 0.196 12 Q C 0.072 175.716 176.000 -0.594 0.000 0.965 12 Q CA 0.998 56.626 55.803 -0.292 0.000 0.851 12 Q CB 0.678 29.312 28.738 -0.173 0.000 0.948 12 Q HN 0.704 nan 8.270 nan 0.000 0.516 13 T N -1.344 112.683 114.554 -0.879 0.000 2.733 13 T HA 0.492 4.842 4.350 -0.000 0.000 0.312 13 T C -1.847 172.439 174.700 -0.690 0.000 1.590 13 T CA -0.250 61.334 62.100 -0.860 0.000 1.005 13 T CB 1.256 69.927 68.868 -0.328 0.000 1.528 13 T HN 0.218 nan 8.240 nan 0.000 0.496 14 A N 3.990 126.628 122.820 -0.303 0.000 2.561 14 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 14 A C -1.819 175.791 177.584 0.042 0.000 1.062 14 A CA -0.331 51.694 52.037 -0.021 0.000 0.761 14 A CB -0.618 18.405 19.000 0.039 0.000 0.986 14 A HN 0.628 nan 8.150 nan 0.000 0.510 15 P HA 0.305 nan 4.420 nan 0.000 0.282 15 P C -0.194 177.257 177.300 0.252 0.000 1.287 15 P CA -0.653 62.568 63.100 0.202 0.000 0.792 15 P CB 0.418 32.271 31.700 0.255 0.000 1.163 16 F N 1.124 121.147 119.950 0.123 0.000 2.578 16 F HA 0.126 4.653 4.527 -0.000 0.000 0.376 16 F C 0.273 176.176 175.800 0.171 0.000 1.085 16 F CA 0.493 58.572 58.000 0.130 0.000 1.260 16 F CB -0.092 38.965 39.000 0.095 0.000 1.095 16 F HN 0.100 nan 8.300 nan 0.000 0.573 17 D N 3.752 123.856 120.400 -0.494 0.000 2.471 17 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 17 D C 0.723 176.666 176.300 -0.596 0.000 1.116 17 D CA -0.027 53.812 54.000 -0.268 0.000 0.853 17 D CB 1.635 42.521 40.800 0.144 0.000 1.123 17 D HN 0.569 nan 8.370 nan 0.000 0.540 18 S N 3.823 119.256 115.700 -0.444 0.000 2.465 18 S HA -0.178 4.292 4.470 -0.000 0.000 0.241 18 S C 1.514 175.955 174.600 -0.265 0.000 1.000 18 S CA 0.617 58.642 58.200 -0.292 0.000 0.964 18 S CB -0.113 63.073 63.200 -0.023 0.000 0.763 18 S HN 0.523 nan 8.310 nan 0.000 0.512 19 R N -0.045 120.219 120.500 -0.393 0.000 2.148 19 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 19 R C -0.290 175.532 176.300 -0.796 0.000 1.088 19 R CA 0.834 56.538 56.100 -0.658 0.000 0.985 19 R CB -0.226 29.467 30.300 -1.011 0.000 0.880 19 R HN 0.539 nan 8.270 nan 0.000 0.451 20 F N 0.999 120.903 119.950 -0.076 0.000 2.531 20 F HA 0.314 4.841 4.527 -0.000 0.000 0.333 20 F C -1.771 173.973 175.800 -0.095 0.000 1.292 20 F CA -2.459 55.519 58.000 -0.038 0.000 1.184 20 F CB 1.486 40.489 39.000 0.005 0.000 1.426 20 F HN -0.156 nan 8.300 nan 0.000 0.559 21 P HA 0.035 nan 4.420 nan 0.000 0.255 21 P C -0.340 177.087 177.300 0.213 0.000 1.248 21 P CA 0.571 63.748 63.100 0.128 0.000 0.807 21 P CB 0.601 32.401 31.700 0.166 0.000 1.150 22 N N -0.105 118.697 118.700 0.170 0.000 2.563 22 N HA 0.154 4.894 4.740 -0.000 0.000 0.288 22 N C 1.280 176.873 175.510 0.139 0.000 1.246 22 N CA -0.631 52.507 53.050 0.148 0.000 0.946 22 N CB 0.782 39.339 38.487 0.117 0.000 1.213 22 N HN -0.070 nan 8.380 nan 0.000 0.578 23 Q N -0.058 119.809 119.800 0.111 0.000 2.197 23 Q HA -0.126 4.214 4.340 -0.000 0.000 0.207 23 Q C 0.060 176.117 176.000 0.094 0.000 0.984 23 Q CA 1.106 56.966 55.803 0.095 0.000 0.869 23 Q CB -0.138 28.643 28.738 0.073 0.000 0.906 23 Q HN 0.366 nan 8.270 nan 0.000 0.426 24 N N 1.042 119.803 118.700 0.101 0.000 2.401 24 N HA -0.035 4.705 4.740 -0.000 0.000 0.255 24 N C -0.047 175.534 175.510 0.119 0.000 1.110 24 N CA 0.298 53.410 53.050 0.103 0.000 0.949 24 N CB 0.853 39.399 38.487 0.099 0.000 1.110 24 N HN 0.063 nan 8.380 nan 0.000 0.490 25 Q N 2.132 121.991 119.800 0.099 0.000 2.219 25 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 25 Q C 0.887 176.925 176.000 0.063 0.000 0.854 25 Q CA 0.068 55.909 55.803 0.064 0.000 0.960 25 Q CB 0.235 28.997 28.738 0.041 0.000 1.116 25 Q HN 0.621 nan 8.270 nan 0.000 0.500 26 T N 1.006 115.646 114.554 0.143 0.000 2.699 26 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 26 T C 1.714 176.533 174.700 0.198 0.000 1.036 26 T CA 1.128 63.374 62.100 0.244 0.000 1.147 26 T CB 0.086 69.080 68.868 0.210 0.000 0.862 26 T HN 0.239 nan 8.240 nan 0.000 0.446 27 R N 1.250 121.805 120.500 0.092 0.000 2.092 27 R HA 0.069 4.409 4.340 -0.000 0.000 0.231 27 R C 2.311 178.448 176.300 -0.270 0.000 1.119 27 R CA 0.707 56.860 56.100 0.088 0.000 0.970 27 R CB -1.046 29.413 30.300 0.265 0.000 0.864 27 R HN 0.351 nan 8.270 nan 0.000 0.440 28 N N 1.370 119.587 118.700 -0.806 0.000 2.061 28 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 28 N C 1.937 177.312 175.510 -0.225 0.000 1.030 28 N CA 1.632 54.056 53.050 -1.044 0.000 0.856 28 N CB -0.518 37.567 38.487 -0.670 0.000 1.023 28 N HN 0.268 nan 8.380 nan 0.000 0.424 29 c N 0.691 119.312 118.600 0.036 0.000 2.455 29 c HA -0.102 4.468 4.570 -0.000 0.000 0.281 29 c C 2.604 176.934 174.090 0.400 0.000 1.237 29 c CA 1.130 57.618 56.329 0.265 0.000 1.726 29 c CB -1.829 40.896 42.510 0.357 0.000 2.068 29 c HN 0.668 nan 8.230 nan 0.000 0.466 30 W N 1.140 122.588 121.300 0.246 0.000 2.301 30 W HA -0.299 4.361 4.660 -0.000 0.000 0.325 30 W C 2.450 179.031 176.519 0.103 0.000 1.250 30 W CA 2.308 59.731 57.345 0.130 0.000 1.261 30 W CB -1.018 28.460 29.460 0.030 0.000 1.157 30 W HN 0.509 nan 8.180 nan 0.000 0.473 31 Q N 0.937 120.803 119.800 0.110 0.000 2.045 31 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 31 Q C 1.964 177.963 176.000 -0.002 0.000 0.991 31 Q CA 2.493 58.298 55.803 0.004 0.000 0.851 31 Q CB -1.035 27.847 28.738 0.241 0.000 0.911 31 Q HN 0.256 nan 8.270 nan 0.000 0.418 32 N N -0.924 117.856 118.700 0.133 0.000 2.205 32 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 32 N C 1.568 177.224 175.510 0.243 0.000 1.015 32 N CA 1.307 54.500 53.050 0.238 0.000 0.862 32 N CB -0.344 38.345 38.487 0.337 0.000 0.986 32 N HN 0.403 nan 8.380 nan 0.000 0.429 33 Y N 1.600 121.884 120.300 -0.027 0.000 2.200 33 Y HA -0.048 4.502 4.550 -0.000 0.000 0.290 33 Y C 2.295 178.088 175.900 -0.178 0.000 1.137 33 Y CA 1.112 59.031 58.100 -0.301 0.000 1.163 33 Y CB -0.297 37.982 38.460 -0.302 0.000 0.988 33 Y HN -0.054 nan 8.280 nan 0.000 0.518 34 L N -0.265 120.842 121.223 -0.194 0.000 1.988 34 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 34 L C 2.178 178.907 176.870 -0.234 0.000 1.071 34 L CA 1.682 56.336 54.840 -0.310 0.000 0.744 34 L CB -0.675 41.095 42.059 -0.480 0.000 0.893 34 L HN 0.168 nan 8.230 nan 0.000 0.433 35 D N -0.253 119.995 120.400 -0.252 0.000 2.157 35 D HA -0.283 4.357 4.640 -0.000 0.000 0.191 35 D C 1.797 177.888 176.300 -0.349 0.000 1.004 35 D CA 1.526 55.292 54.000 -0.390 0.000 0.854 35 D CB -0.336 40.045 40.800 -0.697 0.000 0.936 35 D HN 0.237 nan 8.370 nan 0.000 0.446 36 F N 1.082 120.863 119.950 -0.282 0.000 2.046 36 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 36 F C 2.329 177.958 175.800 -0.284 0.000 1.123 36 F CA 1.870 59.790 58.000 -0.132 0.000 1.199 36 F CB -0.754 38.243 39.000 -0.005 0.000 0.972 36 F HN 0.054 nan 8.300 nan 0.000 0.474 37 H N -0.199 118.583 119.070 -0.480 0.000 2.489 37 H HA -0.019 4.537 4.556 -0.000 0.000 0.293 37 H C 2.196 177.262 175.328 -0.437 0.000 1.066 37 H CA 1.583 57.284 56.048 -0.578 0.000 1.305 37 H CB -0.144 29.320 29.762 -0.496 0.000 1.386 37 H HN 0.284 nan 8.280 nan 0.000 0.551 38 R N -0.961 119.378 120.500 -0.268 0.000 2.100 38 R HA -0.027 4.313 4.340 -0.000 0.000 0.220 38 R C 2.396 178.571 176.300 -0.208 0.000 1.091 38 R CA 1.001 56.983 56.100 -0.197 0.000 0.986 38 R CB -0.595 29.608 30.300 -0.161 0.000 0.888 38 R HN 0.349 nan 8.270 nan 0.000 0.444 39 c N 1.457 119.905 118.600 -0.252 0.000 2.476 39 c HA -0.056 4.514 4.570 -0.000 0.000 0.278 39 c C 2.633 176.576 174.090 -0.244 0.000 1.274 39 c CA 0.805 57.029 56.329 -0.176 0.000 1.713 39 c CB -0.612 41.862 42.510 -0.059 0.000 2.039 39 c HN 0.534 nan 8.230 nan 0.000 0.484 40 E N 0.509 120.425 120.200 -0.473 0.000 2.085 40 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 40 E C 2.233 178.674 176.600 -0.265 0.000 0.994 40 E CA 1.556 57.676 56.400 -0.467 0.000 0.801 40 E CB -0.288 28.912 29.700 -0.834 0.000 0.743 40 E HN 0.653 nan 8.360 nan 0.000 0.453 41 K N -0.091 120.167 120.400 -0.238 0.000 2.026 41 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 41 K C 2.126 178.664 176.600 -0.103 0.000 1.048 41 K CA 1.138 57.341 56.287 -0.140 0.000 0.929 41 K CB -0.206 32.224 32.500 -0.116 0.000 0.713 41 K HN 0.180 nan 8.250 nan 0.000 0.439 42 A N 1.306 124.065 122.820 -0.102 0.000 1.851 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 42 A C 2.091 179.639 177.584 -0.060 0.000 1.195 42 A CA 1.879 53.874 52.037 -0.069 0.000 0.622 42 A CB -0.500 18.464 19.000 -0.061 0.000 0.831 42 A HN 0.280 nan 8.150 nan 0.000 0.444 43 M N -0.351 119.208 119.600 -0.069 0.000 2.279 43 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 43 M C 1.908 178.178 176.300 -0.049 0.000 1.062 43 M CA 1.743 57.012 55.300 -0.053 0.000 1.099 43 M CB -1.839 30.729 32.600 -0.053 0.000 1.394 43 M HN 0.424 nan 8.290 nan 0.000 0.426 44 T N 0.371 114.888 114.554 -0.063 0.000 3.035 44 T HA 0.188 4.538 4.350 -0.000 0.000 0.259 44 T C 1.749 176.426 174.700 -0.038 0.000 1.078 44 T CA 1.020 63.091 62.100 -0.049 0.000 1.132 44 T CB 0.088 68.922 68.868 -0.058 0.000 0.900 44 T HN 0.458 nan 8.240 nan 0.000 0.480 45 A N 1.096 123.891 122.820 -0.041 0.000 2.169 45 A HA 0.168 4.488 4.320 -0.000 0.000 0.212 45 A C 1.698 179.267 177.584 -0.025 0.000 1.153 45 A CA 0.685 52.703 52.037 -0.032 0.000 0.756 45 A CB -0.023 18.956 19.000 -0.035 0.000 0.813 45 A HN 0.319 nan 8.150 nan 0.000 0.471 46 K N -0.607 119.777 120.400 -0.026 0.000 2.564 46 K HA 0.298 4.618 4.320 -0.000 0.000 0.205 46 K C 0.337 176.927 176.600 -0.017 0.000 1.053 46 K CA 0.207 56.483 56.287 -0.020 0.000 1.072 46 K CB 0.472 32.960 32.500 -0.019 0.000 0.822 46 K HN 0.459 nan 8.250 nan 0.000 0.497 47 G N 1.381 110.170 108.800 -0.018 0.000 2.354 47 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.278 47 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.278 47 G C 0.097 174.989 174.900 -0.014 0.000 0.953 47 G CA 0.209 45.300 45.100 -0.015 0.000 1.346 47 G HN 0.485 nan 8.290 nan 0.000 0.467 48 G N 0.262 109.052 108.800 -0.017 0.000 2.975 48 G HA2 0.789 4.749 3.960 -0.000 0.000 0.291 48 G HA3 0.789 4.749 3.960 -0.000 0.000 0.291 48 G C -0.886 174.005 174.900 -0.014 0.000 1.334 48 G CA 0.074 45.166 45.100 -0.015 0.000 0.843 48 G HN 0.681 nan 8.290 nan 0.000 0.548 49 D N -0.109 120.284 120.400 -0.011 0.000 2.249 49 D HA 0.305 4.945 4.640 -0.000 0.000 0.246 49 D C 1.353 177.649 176.300 -0.007 0.000 1.114 49 D CA -0.567 53.429 54.000 -0.006 0.000 0.854 49 D CB 1.739 42.538 40.800 -0.001 0.000 1.132 49 D HN 0.570 nan 8.370 nan 0.000 0.461 50 V N 0.363 120.273 119.914 -0.007 0.000 3.461 50 V HA -0.092 4.027 4.120 -0.000 0.000 0.267 50 V C 1.614 177.728 176.094 0.033 0.000 1.186 50 V CA 0.923 63.219 62.300 -0.006 0.000 1.154 50 V CB -0.969 30.843 31.823 -0.019 0.000 0.802 50 V HN 0.552 nan 8.190 nan 0.000 0.474 51 S N 1.614 117.331 115.700 0.028 0.000 2.528 51 S HA -0.136 4.334 4.470 -0.000 0.000 0.244 51 S C 1.736 176.360 174.600 0.041 0.000 0.982 51 S CA 1.369 59.589 58.200 0.034 0.000 0.953 51 S CB -0.753 62.457 63.200 0.017 0.000 0.754 51 S HN 0.963 nan 8.310 nan 0.000 0.529 52 V N -1.124 118.816 119.914 0.043 0.000 2.446 52 V HA 0.006 4.126 4.120 -0.000 0.000 0.244 52 V C 2.290 178.444 176.094 0.100 0.000 1.039 52 V CA 0.824 63.153 62.300 0.049 0.000 1.045 52 V CB -1.674 30.172 31.823 0.040 0.000 0.681 52 V HN 0.593 nan 8.190 nan 0.000 0.459 53 c N 0.703 119.384 118.600 0.136 0.000 2.449 53 c HA 0.020 4.590 4.570 -0.000 0.000 0.283 53 c C 2.560 176.873 174.090 0.371 0.000 1.453 53 c CA 0.948 57.440 56.329 0.271 0.000 1.779 53 c CB -1.168 41.385 42.510 0.071 0.000 1.779 53 c HN 0.743 nan 8.230 nan 0.000 0.546 54 E N 1.097 121.416 120.200 0.198 0.000 2.049 54 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 54 E C 1.946 178.543 176.600 -0.005 0.000 1.007 54 E CA 1.665 58.119 56.400 0.091 0.000 0.809 54 E CB -0.544 29.171 29.700 0.026 0.000 0.749 54 E HN 0.744 nan 8.360 nan 0.000 0.450 55 W N 0.243 121.408 121.300 -0.225 0.000 2.280 55 W HA -0.381 4.279 4.660 -0.000 0.000 0.332 55 W C 1.682 178.018 176.519 -0.305 0.000 1.300 55 W CA 2.232 59.365 57.345 -0.354 0.000 1.274 55 W CB -0.813 28.349 29.460 -0.497 0.000 1.141 55 W HN 0.233 nan 8.180 nan 0.000 0.474 56 Y N 0.188 120.534 120.300 0.077 0.000 2.207 56 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 56 Y C 2.823 178.632 175.900 -0.152 0.000 1.156 56 Y CA 2.187 60.310 58.100 0.038 0.000 1.182 56 Y CB -1.445 37.206 38.460 0.320 0.000 0.979 56 Y HN 0.013 nan 8.280 nan 0.000 0.521 57 R N 0.016 120.360 120.500 -0.261 0.000 2.092 57 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 57 R C 2.270 178.035 176.300 -0.892 0.000 1.119 57 R CA 0.782 56.324 56.100 -0.930 0.000 0.970 57 R CB 0.103 29.728 30.300 -1.125 0.000 0.864 57 R HN 0.144 nan 8.270 nan 0.000 0.440 58 R N 0.051 120.119 120.500 -0.719 0.000 2.073 58 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 58 R C 2.279 178.207 176.300 -0.619 0.000 1.134 58 R CA 1.032 56.645 56.100 -0.812 0.000 0.952 58 R CB -1.016 28.517 30.300 -1.278 0.000 0.850 58 R HN 0.121 nan 8.270 nan 0.000 0.433 59 V N 1.364 120.911 119.914 -0.612 0.000 2.233 59 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 59 V C 2.338 178.393 176.094 -0.064 0.000 1.050 59 V CA 2.164 64.297 62.300 -0.277 0.000 1.010 59 V CB -0.889 30.745 31.823 -0.315 0.000 0.637 59 V HN 0.367 nan 8.190 nan 0.000 0.444 60 Y N 0.779 121.048 120.300 -0.053 0.000 2.333 60 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 60 Y C 2.223 178.141 175.900 0.030 0.000 1.144 60 Y CA 1.217 59.354 58.100 0.063 0.000 1.228 60 Y CB -0.687 37.885 38.460 0.186 0.000 0.985 60 Y HN 0.028 nan 8.280 nan 0.000 0.542 61 K N 0.555 120.700 120.400 -0.426 0.000 2.097 61 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 61 K C 2.277 178.812 176.600 -0.107 0.000 1.050 61 K CA 1.165 57.256 56.287 -0.326 0.000 0.938 61 K CB -0.349 31.853 32.500 -0.497 0.000 0.718 61 K HN 0.426 nan 8.250 nan 0.000 0.442 62 S N 1.306 116.960 115.700 -0.077 0.000 2.355 62 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 62 S C 2.032 176.618 174.600 -0.022 0.000 1.031 62 S CA 1.016 59.206 58.200 -0.017 0.000 0.993 62 S CB -0.072 63.154 63.200 0.044 0.000 0.859 62 S HN 0.187 nan 8.310 nan 0.000 0.453 63 L N 0.457 121.683 121.223 0.006 0.000 2.162 63 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 63 L C 0.717 177.553 176.870 -0.056 0.000 1.086 63 L CA 0.010 54.843 54.840 -0.010 0.000 0.778 63 L CB -0.453 41.623 42.059 0.028 0.000 0.928 63 L HN 0.249 nan 8.230 nan 0.000 0.446 64 c N 1.239 119.854 118.600 0.025 0.000 2.632 64 c HA 0.273 4.843 4.570 -0.000 0.000 0.415 64 c C -1.730 172.214 174.090 -0.244 0.000 1.332 64 c CA -1.299 54.990 56.329 -0.067 0.000 1.874 64 c CB -0.219 42.400 42.510 0.182 0.000 2.596 64 c HN 0.074 nan 8.230 nan 0.000 0.590 65 P HA 0.072 nan 4.420 nan 0.000 0.269 65 P C 1.067 178.177 177.300 -0.317 0.000 1.209 65 P CA -0.109 62.656 63.100 -0.558 0.000 0.776 65 P CB 0.363 31.419 31.700 -1.073 0.000 0.876 66 I N 1.320 121.778 120.570 -0.187 0.000 2.118 66 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 66 I C 2.001 178.074 176.117 -0.074 0.000 1.070 66 I CA 2.059 63.306 61.300 -0.088 0.000 1.327 66 I CB -1.953 36.011 38.000 -0.060 0.000 1.034 66 I HN 0.335 nan 8.210 nan 0.000 0.405 67 S N -0.207 115.447 115.700 -0.075 0.000 2.400 67 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 67 S C 1.699 176.300 174.600 0.002 0.000 1.025 67 S CA 1.104 59.299 58.200 -0.008 0.000 0.993 67 S CB -0.632 62.594 63.200 0.043 0.000 0.808 67 S HN 0.420 nan 8.310 nan 0.000 0.478 68 W N 1.738 122.787 121.300 -0.417 0.000 2.407 68 W HA 0.123 4.783 4.660 -0.000 0.000 0.305 68 W C 2.519 178.434 176.519 -1.007 0.000 1.196 68 W CA -0.560 56.263 57.345 -0.870 0.000 1.311 68 W CB -1.465 27.370 29.460 -1.040 0.000 1.135 68 W HN 0.107 nan 8.180 nan 0.000 0.514 69 V N 0.500 120.230 119.914 -0.307 0.000 2.287 69 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 69 V C 2.299 178.415 176.094 0.037 0.000 1.053 69 V CA 2.364 64.634 62.300 -0.051 0.000 1.027 69 V CB -1.484 30.452 31.823 0.188 0.000 0.646 69 V HN 0.085 nan 8.190 nan 0.000 0.447 70 S N 0.705 116.410 115.700 0.008 0.000 2.353 70 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 70 S C 2.223 176.853 174.600 0.050 0.000 1.035 70 S CA 2.214 60.440 58.200 0.044 0.000 1.025 70 S CB -0.777 62.437 63.200 0.024 0.000 0.902 70 S HN 0.876 nan 8.310 nan 0.000 0.440 71 T N -0.598 113.946 114.554 -0.015 0.000 2.746 71 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 71 T C 1.508 176.332 174.700 0.206 0.000 1.039 71 T CA 1.180 63.303 62.100 0.038 0.000 1.142 71 T CB -0.596 68.254 68.868 -0.030 0.000 0.866 71 T HN 0.411 nan 8.240 nan 0.000 0.444 72 W N 2.368 123.710 121.300 0.070 0.000 2.358 72 W HA 0.053 4.713 4.660 -0.000 0.000 0.303 72 W C 2.036 178.592 176.519 0.062 0.000 1.208 72 W CA 0.348 57.756 57.345 0.105 0.000 1.274 72 W CB -1.222 28.126 29.460 -0.187 0.000 1.138 72 W HN 0.325 nan 8.180 nan 0.000 0.515 73 D N 0.181 120.756 120.400 0.291 0.000 2.087 73 D HA -0.175 4.465 4.640 -0.000 0.000 0.192 73 D C 1.559 177.934 176.300 0.125 0.000 0.993 73 D CA 1.854 55.952 54.000 0.163 0.000 0.828 73 D CB -0.773 40.132 40.800 0.175 0.000 0.968 73 D HN 0.016 nan 8.370 nan 0.000 0.448 74 D N 0.150 120.630 120.400 0.133 0.000 2.149 74 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 74 D C 2.160 178.535 176.300 0.126 0.000 1.001 74 D CA 0.901 54.967 54.000 0.110 0.000 0.849 74 D CB 0.006 40.864 40.800 0.096 0.000 0.939 74 D HN 0.068 nan 8.370 nan 0.000 0.449 75 R N 0.326 120.941 120.500 0.191 0.000 2.073 75 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 75 R C 2.352 178.772 176.300 0.200 0.000 1.134 75 R CA 0.824 57.062 56.100 0.228 0.000 0.952 75 R CB -0.598 29.933 30.300 0.384 0.000 0.850 75 R HN 0.313 nan 8.270 nan 0.000 0.433 76 R N 0.403 120.989 120.500 0.144 0.000 2.096 76 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 76 R C 2.314 178.639 176.300 0.042 0.000 1.127 76 R CA 1.367 57.486 56.100 0.033 0.000 0.968 76 R CB -0.399 29.789 30.300 -0.188 0.000 0.861 76 R HN 0.223 nan 8.270 nan 0.000 0.440 77 A N 2.021 124.871 122.820 0.051 0.000 1.858 77 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 77 A C 1.938 179.553 177.584 0.052 0.000 1.190 77 A CA 1.774 53.839 52.037 0.048 0.000 0.617 77 A CB -0.476 18.556 19.000 0.052 0.000 0.827 77 A HN 0.561 nan 8.150 nan 0.000 0.443 78 E N -1.055 119.184 120.200 0.066 0.000 2.511 78 E HA 0.299 4.649 4.350 -0.000 0.000 0.196 78 E C 0.965 177.603 176.600 0.063 0.000 1.066 78 E CA 0.509 56.944 56.400 0.059 0.000 0.871 78 E CB -0.538 29.198 29.700 0.059 0.000 0.863 78 E HN 0.896 nan 8.360 nan 0.000 0.520 79 G N 1.406 110.253 108.800 0.078 0.000 2.176 79 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 79 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 79 G C 0.673 175.628 174.900 0.092 0.000 1.024 79 G CA 0.730 45.879 45.100 0.082 0.000 0.755 79 G HN 0.513 nan 8.290 nan 0.000 0.507 80 T N -2.760 111.864 114.554 0.116 0.000 3.174 80 T HA 0.495 4.845 4.350 -0.000 0.000 0.269 80 T C 0.453 175.228 174.700 0.125 0.000 1.017 80 T CA -0.308 61.848 62.100 0.094 0.000 0.899 80 T CB 0.170 69.081 68.868 0.072 0.000 1.077 80 T HN 0.723 nan 8.240 nan 0.000 0.552 81 F N 5.201 125.169 119.950 0.030 0.000 2.502 81 F HA 0.339 4.866 4.527 -0.000 0.000 0.371 81 F C -0.899 174.913 175.800 0.020 0.000 1.083 81 F CA -2.617 55.401 58.000 0.030 0.000 1.174 81 F CB 1.214 40.224 39.000 0.016 0.000 1.096 81 F HN -0.057 nan 8.300 nan 0.000 0.545 82 P HA -0.010 nan 4.420 nan 0.000 0.220 82 P C 0.578 177.654 177.300 -0.373 0.000 1.148 82 P CA 0.613 63.491 63.100 -0.370 0.000 0.803 82 P CB -0.044 31.448 31.700 -0.346 0.000 0.782 83 G N 0.807 109.155 108.800 -0.753 0.000 2.503 83 G HA2 0.219 4.179 3.960 -0.000 0.000 0.257 83 G HA3 0.219 4.179 3.960 -0.000 0.000 0.257 83 G C -0.660 174.249 174.900 0.016 0.000 1.214 83 G CA -0.314 44.652 45.100 -0.224 0.000 0.839 83 G HN -0.035 nan 8.290 nan 0.000 0.559 84 K N 1.313 121.746 120.400 0.056 0.000 2.250 84 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 84 K C 0.299 176.936 176.600 0.061 0.000 1.098 84 K CA 0.000 56.324 56.287 0.061 0.000 0.916 84 K CB 0.481 32.998 32.500 0.029 0.000 1.209 84 K HN 0.345 nan 8.250 nan 0.000 0.461 85 I N 0.000 120.623 120.570 0.089 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.309 61.300 0.016 0.000 1.566 85 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494