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 3ige_1_B DATA FIRST_RESID 2 DATA SEQUENCE GGYVNIKTFT HPAGEGKEVK GMEVSVPFEI YSNEHRIADA HYQTFPSEKA DATA SEQUENCE AYTTVVTDAA DWRTKNAAMF TPTPV 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 2 G C 0.000 174.788 174.900 -0.186 0.000 0.000 2 G CA 0.000 45.000 45.100 -0.167 0.000 0.000 3 G N -1.449 107.250 108.800 -0.168 0.000 2.615 3 G HA2 0.257 4.218 3.960 0.002 0.000 0.218 3 G HA3 0.257 4.218 3.960 0.002 0.000 0.218 3 G C -0.811 173.929 174.900 -0.266 0.000 1.339 3 G CA 0.133 45.151 45.100 -0.136 0.000 0.884 3 G HN 1.470 nan 8.290 nan 0.000 0.559 4 Y N -1.757 118.543 120.300 0.001 0.000 2.598 4 Y HA 0.627 5.178 4.550 0.002 0.000 0.340 4 Y C 0.485 176.363 175.900 -0.037 0.000 1.038 4 Y CA -0.905 57.185 58.100 -0.016 0.000 1.100 4 Y CB 2.371 40.802 38.460 -0.049 0.000 1.281 4 Y HN 0.448 nan 8.280 nan 0.000 0.488 5 V N 2.938 122.870 119.914 0.030 0.000 2.293 5 V HA 0.253 4.375 4.120 0.002 0.000 0.275 5 V C -0.764 175.267 176.094 -0.105 0.000 1.021 5 V CA -1.164 61.042 62.300 -0.157 0.000 0.815 5 V CB 0.420 31.869 31.823 -0.622 0.000 1.025 5 V HN 0.673 nan 8.190 nan 0.000 0.448 6 N N 6.102 124.810 118.700 0.014 0.000 2.405 6 N HA 0.379 5.120 4.740 0.002 0.000 0.260 6 N C -0.524 175.151 175.510 0.275 0.000 1.152 6 N CA 0.109 53.236 53.050 0.129 0.000 0.948 6 N CB 1.424 39.879 38.487 -0.053 0.000 1.111 6 N HN 0.546 nan 8.380 nan 0.000 0.485 7 I N 1.407 122.141 120.570 0.274 0.000 2.378 7 I HA 0.260 4.431 4.170 0.002 0.000 0.291 7 I C 0.376 176.549 176.117 0.093 0.000 0.992 7 I CA -0.656 60.752 61.300 0.180 0.000 1.154 7 I CB 1.543 39.604 38.000 0.101 0.000 1.315 7 I HN 0.155 nan 8.210 nan 0.000 0.448 8 K N 5.666 126.088 120.400 0.036 0.000 2.450 8 K HA 0.458 4.780 4.320 0.002 0.000 0.257 8 K C -0.529 175.825 176.600 -0.410 0.000 0.953 8 K CA -0.428 55.739 56.287 -0.200 0.000 0.844 8 K CB 1.412 33.842 32.500 -0.117 0.000 1.103 8 K HN 0.748 nan 8.250 nan 0.000 0.429 9 T N 0.621 114.962 114.554 -0.356 0.000 2.907 9 T HA 0.511 4.862 4.350 0.002 0.000 0.284 9 T C -0.221 174.246 174.700 -0.388 0.000 1.004 9 T CA -0.645 61.223 62.100 -0.386 0.000 1.063 9 T CB 0.414 69.204 68.868 -0.130 0.000 0.992 9 T HN 0.222 nan 8.240 nan 0.000 0.483 10 F N 0.553 120.624 119.950 0.202 0.000 2.422 10 F HA 0.457 4.985 4.527 0.002 0.000 0.333 10 F C 1.192 177.090 175.800 0.163 0.000 1.095 10 F CA -1.116 56.986 58.000 0.170 0.000 1.038 10 F CB 0.901 40.023 39.000 0.205 0.000 1.156 10 F HN 0.538 nan 8.300 nan 0.000 0.483 11 T N 2.089 116.779 114.554 0.225 0.000 2.930 11 T HA 0.353 4.704 4.350 0.002 0.000 0.306 11 T C -0.661 174.086 174.700 0.078 0.000 1.045 11 T CA 0.160 62.279 62.100 0.033 0.000 1.134 11 T CB -0.226 68.648 68.868 0.011 0.000 0.961 11 T HN 0.775 nan 8.240 nan 0.000 0.545 12 H N -0.336 118.703 119.070 -0.051 0.000 3.079 12 H HA 0.513 5.070 4.556 0.002 0.000 0.356 12 H C -3.398 171.886 175.328 -0.074 0.000 1.221 12 H CA -2.474 53.519 56.048 -0.093 0.000 1.185 12 H CB 0.081 29.662 29.762 -0.301 0.000 1.882 12 H HN 0.248 nan 8.280 nan 0.000 0.543 13 P HA 0.237 nan 4.420 nan 0.000 0.263 13 P C -0.431 176.920 177.300 0.084 0.000 1.195 13 P CA 0.048 63.174 63.100 0.042 0.000 0.762 13 P CB 0.682 32.416 31.700 0.056 0.000 0.799 14 A N 3.732 126.570 122.820 0.030 0.000 3.215 14 A HA 0.626 4.947 4.320 0.002 0.000 0.320 14 A C 0.559 178.166 177.584 0.038 0.000 1.084 14 A CA 0.051 52.121 52.037 0.055 0.000 0.969 14 A CB -0.900 18.113 19.000 0.021 0.000 1.064 14 A HN 0.760 nan 8.150 nan 0.000 0.513 15 G N 0.007 108.832 108.800 0.042 0.000 2.719 15 G HA2 -0.058 3.904 3.960 0.002 0.000 0.686 15 G HA3 -0.058 3.904 3.960 0.002 0.000 0.686 15 G C -0.390 174.522 174.900 0.020 0.000 1.201 15 G CA -0.256 44.862 45.100 0.030 0.000 0.768 15 G HN 0.867 nan 8.290 nan 0.000 0.629 16 E N 0.579 120.790 120.200 0.017 0.000 2.415 16 E HA 0.414 4.765 4.350 0.002 0.000 0.260 16 E C 1.524 178.128 176.600 0.007 0.000 1.016 16 E CA 1.321 57.729 56.400 0.012 0.000 0.924 16 E CB -0.238 29.469 29.700 0.012 0.000 0.961 16 E HN 2.301 nan 8.360 nan 0.000 0.459 17 G N 3.917 112.719 108.800 0.004 0.000 2.195 17 G HA2 -0.240 3.721 3.960 0.002 0.000 0.224 17 G HA3 -0.240 3.721 3.960 0.002 0.000 0.224 17 G C -0.051 174.846 174.900 -0.004 0.000 0.990 17 G CA 0.284 45.384 45.100 0.000 0.000 0.639 17 G HN 0.531 nan 8.290 nan 0.000 0.514 18 K N 0.012 120.410 120.400 -0.005 0.000 2.439 18 K HA 0.713 5.034 4.320 0.002 0.000 0.260 18 K C -0.353 176.232 176.600 -0.023 0.000 1.032 18 K CA -0.541 55.738 56.287 -0.013 0.000 0.882 18 K CB 2.087 34.583 32.500 -0.007 0.000 1.420 18 K HN 0.471 nan 8.250 nan 0.000 0.455 19 E N -1.295 118.877 120.200 -0.048 0.000 2.439 19 E HA 0.420 4.771 4.350 0.002 0.000 0.279 19 E C -1.541 174.966 176.600 -0.155 0.000 1.077 19 E CA -1.042 55.302 56.400 -0.093 0.000 0.849 19 E CB 1.523 31.171 29.700 -0.086 0.000 1.408 19 E HN 0.120 nan 8.360 nan 0.000 0.457 20 V N 1.724 121.449 119.914 -0.314 0.000 2.305 20 V HA 0.283 4.404 4.120 0.002 0.000 0.275 20 V C -0.557 175.325 176.094 -0.353 0.000 1.020 20 V CA -0.840 61.229 62.300 -0.385 0.000 0.811 20 V CB 0.878 32.325 31.823 -0.625 0.000 1.031 20 V HN 0.522 nan 8.190 nan 0.000 0.439 21 K N 3.223 123.505 120.400 -0.197 0.000 2.416 21 K HA 0.343 4.664 4.320 0.002 0.000 0.283 21 K C 0.941 177.464 176.600 -0.128 0.000 1.037 21 K CA 0.130 56.336 56.287 -0.135 0.000 0.995 21 K CB 0.796 33.241 32.500 -0.092 0.000 0.938 21 K HN 0.810 nan 8.250 nan 0.000 0.475 22 G N 2.988 111.738 108.800 -0.083 0.000 2.527 22 G HA2 0.352 4.313 3.960 0.002 0.000 0.248 22 G HA3 0.352 4.313 3.960 0.002 0.000 0.248 22 G C -0.113 174.733 174.900 -0.090 0.000 1.231 22 G CA -0.493 44.567 45.100 -0.067 0.000 0.838 22 G HN 0.691 nan 8.290 nan 0.000 0.570 23 M N -0.590 118.934 119.600 -0.125 0.000 2.667 23 M HA 0.762 5.243 4.480 0.002 0.000 0.286 23 M C -1.367 174.803 176.300 -0.217 0.000 1.270 23 M CA -0.899 54.319 55.300 -0.137 0.000 0.826 23 M CB 2.525 35.061 32.600 -0.106 0.000 1.743 23 M HN 0.354 nan 8.290 nan 0.000 0.460 24 E N 1.084 121.122 120.200 -0.270 0.000 2.244 24 E HA 0.620 4.972 4.350 0.002 0.000 0.260 24 E C -1.804 174.635 176.600 -0.270 0.000 0.884 24 E CA -0.862 55.209 56.400 -0.548 0.000 0.777 24 E CB 3.118 32.241 29.700 -0.961 0.000 1.197 24 E HN 0.526 nan 8.360 nan 0.000 0.416 25 V N 2.099 121.968 119.914 -0.074 0.000 2.760 25 V HA 0.441 4.562 4.120 0.002 0.000 0.309 25 V C -1.292 174.932 176.094 0.215 0.000 1.077 25 V CA -0.390 61.980 62.300 0.117 0.000 0.910 25 V CB 2.274 34.182 31.823 0.141 0.000 1.008 25 V HN 0.618 nan 8.190 nan 0.000 0.424 26 S N 5.392 121.197 115.700 0.176 0.000 2.422 26 S HA 0.640 5.112 4.470 0.002 0.000 0.308 26 S C -0.540 174.110 174.600 0.083 0.000 1.097 26 S CA -0.452 57.809 58.200 0.102 0.000 1.099 26 S CB 1.268 64.453 63.200 -0.025 0.000 0.976 26 S HN 0.696 nan 8.310 nan 0.000 0.471 27 V N 5.659 125.557 119.914 -0.027 0.000 2.417 27 V HA 0.367 4.488 4.120 0.002 0.000 0.291 27 V C -2.415 173.640 176.094 -0.065 0.000 1.024 27 V CA -2.537 59.667 62.300 -0.160 0.000 0.861 27 V CB 1.191 32.624 31.823 -0.649 0.000 0.985 27 V HN 0.548 nan 8.190 nan 0.000 0.436 28 P HA -0.017 nan 4.420 nan 0.000 0.262 28 P C 0.591 177.812 177.300 -0.132 0.000 1.182 28 P CA 0.253 63.211 63.100 -0.237 0.000 0.761 28 P CB 0.301 31.889 31.700 -0.187 0.000 0.795 29 F N 4.564 124.379 119.950 -0.224 0.000 2.063 29 F HA -0.278 4.250 4.527 0.002 0.000 0.298 29 F C 1.961 177.746 175.800 -0.025 0.000 1.109 29 F CA 1.873 59.811 58.000 -0.104 0.000 1.212 29 F CB -0.316 38.625 39.000 -0.099 0.000 0.973 29 F HN 0.392 nan 8.300 nan 0.000 0.480 30 E N 0.362 120.603 120.200 0.069 0.000 2.097 30 E HA -0.265 4.086 4.350 0.002 0.000 0.196 30 E C 2.352 178.901 176.600 -0.085 0.000 1.000 30 E CA 1.933 58.335 56.400 0.003 0.000 0.804 30 E CB -0.391 29.344 29.700 0.057 0.000 0.740 30 E HN 0.535 nan 8.360 nan 0.000 0.454 31 I N 0.053 120.576 120.570 -0.078 0.000 2.286 31 I HA -0.274 3.898 4.170 0.002 0.000 0.248 31 I C 2.408 178.465 176.117 -0.100 0.000 1.115 31 I CA 1.087 62.355 61.300 -0.055 0.000 1.392 31 I CB -0.267 37.701 38.000 -0.054 0.000 1.065 31 I HN 0.148 nan 8.210 nan 0.000 0.418 32 Y N 1.780 121.849 120.300 -0.386 0.000 2.220 32 Y HA -0.256 4.295 4.550 0.001 0.000 0.291 32 Y C 2.872 178.665 175.900 -0.178 0.000 1.129 32 Y CA 1.737 59.590 58.100 -0.411 0.000 1.161 32 Y CB -0.187 37.929 38.460 -0.573 0.000 0.997 32 Y HN 0.198 nan 8.280 nan 0.000 0.522 33 S N -0.186 115.303 115.700 -0.353 0.000 2.428 33 S HA -0.146 4.325 4.470 0.002 0.000 0.230 33 S C 1.645 176.187 174.600 -0.098 0.000 1.014 33 S CA 1.173 59.187 58.200 -0.311 0.000 0.957 33 S CB -0.525 62.301 63.200 -0.624 0.000 0.784 33 S HN 0.476 nan 8.310 nan 0.000 0.499 34 N N 1.796 120.447 118.700 -0.082 0.000 2.188 34 N HA 0.091 4.832 4.740 0.002 0.000 0.184 34 N C 0.433 175.926 175.510 -0.029 0.000 1.018 34 N CA 0.966 53.998 53.050 -0.030 0.000 0.858 34 N CB -0.090 38.394 38.487 -0.005 0.000 0.989 34 N HN 0.772 nan 8.380 nan 0.000 0.426 35 E N 0.042 120.247 120.200 0.009 0.000 2.406 35 E HA 0.098 4.449 4.350 0.002 0.000 0.297 35 E C -1.663 175.004 176.600 0.111 0.000 0.917 35 E CA -0.499 55.886 56.400 -0.026 0.000 0.795 35 E CB 0.923 30.626 29.700 0.003 0.000 1.285 35 E HN 0.340 nan 8.360 nan 0.000 0.400 36 H N 2.310 121.334 119.070 -0.075 0.000 3.079 36 H HA 0.484 5.041 4.556 0.001 0.000 0.356 36 H C -1.527 173.745 175.328 -0.092 0.000 1.221 36 H CA -1.106 54.914 56.048 -0.048 0.000 1.185 36 H CB 1.464 30.979 29.762 -0.412 0.000 1.882 36 H HN 0.503 nan 8.280 nan 0.000 0.543 37 R N 2.998 123.529 120.500 0.050 0.000 2.360 37 R HA 0.516 4.857 4.340 0.002 0.000 0.318 37 R C -1.223 175.152 176.300 0.125 0.000 0.950 37 R CA -0.634 55.462 56.100 -0.006 0.000 0.837 37 R CB 0.847 31.101 30.300 -0.077 0.000 1.165 37 R HN 0.625 nan 8.270 nan 0.000 0.458 38 I N 5.382 125.980 120.570 0.047 0.000 2.371 38 I HA 0.277 4.448 4.170 0.002 0.000 0.282 38 I C 0.613 176.694 176.117 -0.061 0.000 1.031 38 I CA -0.362 60.970 61.300 0.053 0.000 1.180 38 I CB 1.761 39.802 38.000 0.068 0.000 1.336 38 I HN 0.844 nan 8.210 nan 0.000 0.467 39 A N 4.715 127.406 122.820 -0.216 0.000 1.901 39 A HA 0.068 4.390 4.320 0.002 0.000 0.210 39 A C 0.538 178.122 177.584 -0.000 0.000 1.208 39 A CA 0.916 52.756 52.037 -0.327 0.000 0.644 39 A CB -0.074 18.358 19.000 -0.947 0.000 0.863 39 A HN 0.725 nan 8.150 nan 0.000 0.454 40 D N -3.138 117.400 120.400 0.230 0.000 2.585 40 D HA 0.596 5.237 4.640 0.002 0.000 0.254 40 D C -0.009 176.504 176.300 0.354 0.000 1.067 40 D CA -0.032 54.131 54.000 0.271 0.000 1.090 40 D CB 1.252 42.282 40.800 0.383 0.000 1.408 40 D HN 0.056 nan 8.370 nan 0.000 0.554 41 A N -0.887 122.017 122.820 0.140 0.000 2.415 41 A HA 0.078 4.399 4.320 0.002 0.000 0.248 41 A C 0.026 177.605 177.584 -0.009 0.000 1.299 41 A CA -0.375 51.704 52.037 0.070 0.000 0.899 41 A CB -0.633 18.312 19.000 -0.091 0.000 0.997 41 A HN 0.520 nan 8.150 nan 0.000 0.506 42 H N 0.546 119.798 119.070 0.304 0.000 2.768 42 H HA 0.326 4.884 4.556 0.002 0.000 0.219 42 H C -0.992 174.506 175.328 0.284 0.000 1.898 42 H CA 0.402 56.669 56.048 0.366 0.000 1.313 42 H CB -0.905 29.018 29.762 0.268 0.000 1.701 42 H HN 0.684 nan 8.280 nan 0.000 0.534 43 Y N -0.812 119.560 120.300 0.120 0.000 2.604 43 Y HA 0.312 4.863 4.550 0.001 0.000 0.331 43 Y C -1.506 174.387 175.900 -0.011 0.000 1.158 43 Y CA -1.367 56.618 58.100 -0.192 0.000 1.056 43 Y CB 1.227 39.676 38.460 -0.019 0.000 1.330 43 Y HN 0.179 nan 8.280 nan 0.000 0.457 44 Q N 1.472 121.250 119.800 -0.035 0.000 2.387 44 Q HA 0.872 5.213 4.340 0.002 0.000 0.273 44 Q C -1.665 174.423 176.000 0.146 0.000 1.089 44 Q CA -0.982 54.849 55.803 0.047 0.000 0.824 44 Q CB 2.805 31.701 28.738 0.263 0.000 1.367 44 Q HN 0.784 nan 8.270 nan 0.000 0.443 45 T N 2.051 116.576 114.554 -0.048 0.000 2.921 45 T HA 0.613 4.964 4.350 0.002 0.000 0.297 45 T C -1.639 172.857 174.700 -0.340 0.000 1.013 45 T CA -0.356 61.718 62.100 -0.044 0.000 0.990 45 T CB 0.530 69.415 68.868 0.028 0.000 1.023 45 T HN 0.451 nan 8.240 nan 0.000 0.447 46 F N 3.927 123.893 119.950 0.027 0.000 2.579 46 F HA 0.439 4.967 4.527 0.002 0.000 0.325 46 F C -2.428 173.353 175.800 -0.033 0.000 1.162 46 F CA -2.157 55.842 58.000 -0.002 0.000 0.946 46 F CB 2.130 41.124 39.000 -0.010 0.000 1.211 46 F HN 0.288 nan 8.300 nan 0.000 0.447 47 P HA 0.442 nan 4.420 nan 0.000 0.277 47 P C -0.946 176.400 177.300 0.077 0.000 1.240 47 P CA -0.367 62.776 63.100 0.073 0.000 0.798 47 P CB 1.448 33.168 31.700 0.032 0.000 0.979 48 S N -0.732 115.005 115.700 0.062 0.000 2.586 48 S HA 0.228 4.699 4.470 0.002 0.000 0.277 48 S C 0.517 175.172 174.600 0.091 0.000 1.131 48 S CA -0.783 57.443 58.200 0.044 0.000 0.848 48 S CB 0.912 64.111 63.200 -0.001 0.000 1.091 48 S HN 0.330 nan 8.310 nan 0.000 0.453 49 E N 0.934 121.170 120.200 0.061 0.000 2.110 49 E HA -0.036 4.316 4.350 0.002 0.000 0.193 49 E C 0.223 176.952 176.600 0.216 0.000 0.988 49 E CA 0.998 57.455 56.400 0.094 0.000 0.804 49 E CB 0.035 29.757 29.700 0.038 0.000 0.745 49 E HN 0.493 nan 8.360 nan 0.000 0.458 50 K N -0.110 120.349 120.400 0.099 0.000 2.221 50 K HA 0.546 4.868 4.320 0.002 0.000 0.243 50 K C -0.901 175.497 176.600 -0.337 0.000 0.968 50 K CA -0.778 55.484 56.287 -0.042 0.000 0.846 50 K CB 1.877 34.329 32.500 -0.081 0.000 1.141 50 K HN -0.081 nan 8.250 nan 0.000 0.434 51 A N 1.059 123.402 122.820 -0.795 0.000 2.444 51 A HA 0.327 4.648 4.320 0.002 0.000 0.273 51 A C 0.869 178.208 177.584 -0.409 0.000 1.136 51 A CA 0.124 51.684 52.037 -0.795 0.000 0.799 51 A CB 0.100 18.570 19.000 -0.883 0.000 1.081 51 A HN 0.869 nan 8.150 nan 0.000 0.509 52 A N 3.240 125.818 122.820 -0.403 0.000 1.975 52 A HA 0.300 4.621 4.320 0.002 0.000 0.215 52 A C 0.468 177.819 177.584 -0.388 0.000 1.170 52 A CA 0.858 52.626 52.037 -0.448 0.000 0.656 52 A CB -0.170 18.441 19.000 -0.647 0.000 0.821 52 A HN 0.735 nan 8.150 nan 0.000 0.449 53 Y N -1.283 118.958 120.300 -0.099 0.000 2.453 53 Y HA 0.387 4.938 4.550 0.002 0.000 0.326 53 Y C 1.877 177.736 175.900 -0.068 0.000 1.186 53 Y CA -0.581 57.480 58.100 -0.065 0.000 1.200 53 Y CB 0.463 38.900 38.460 -0.038 0.000 1.247 53 Y HN 0.002 nan 8.280 nan 0.000 0.482 54 T N -0.272 114.371 114.554 0.147 0.000 2.708 54 T HA -0.087 4.264 4.350 0.002 0.000 0.266 54 T C 0.434 175.163 174.700 0.049 0.000 1.037 54 T CA 1.564 63.700 62.100 0.060 0.000 1.146 54 T CB -0.303 68.591 68.868 0.044 0.000 0.865 54 T HN 0.565 nan 8.240 nan 0.000 0.435 55 T N 3.419 118.013 114.554 0.066 0.000 2.727 55 T HA 0.429 4.780 4.350 0.002 0.000 0.295 55 T C -0.409 174.336 174.700 0.074 0.000 0.915 55 T CA -0.273 61.862 62.100 0.058 0.000 1.066 55 T CB 0.688 69.584 68.868 0.047 0.000 0.891 55 T HN -0.068 nan 8.240 nan 0.000 0.516 56 V N 4.789 124.739 119.914 0.061 0.000 2.409 56 V HA 0.259 4.380 4.120 0.002 0.000 0.291 56 V C 0.451 176.605 176.094 0.101 0.000 1.020 56 V CA -1.024 61.317 62.300 0.069 0.000 0.848 56 V CB 1.771 33.610 31.823 0.028 0.000 0.990 56 V HN 0.663 nan 8.190 nan 0.000 0.430 57 V N 5.053 125.041 119.914 0.123 0.000 2.617 57 V HA -0.006 4.115 4.120 0.002 0.000 0.304 57 V C 1.741 177.910 176.094 0.124 0.000 1.040 57 V CA 1.353 63.737 62.300 0.141 0.000 1.149 57 V CB 1.127 33.030 31.823 0.135 0.000 0.914 57 V HN 1.161 nan 8.190 nan 0.000 0.487 58 T N 1.036 115.659 114.554 0.115 0.000 2.939 58 T HA 0.090 4.441 4.350 0.002 0.000 0.254 58 T C 0.310 175.063 174.700 0.087 0.000 1.041 58 T CA 0.751 62.907 62.100 0.093 0.000 1.142 58 T CB 0.080 68.993 68.868 0.076 0.000 0.874 58 T HN 0.816 nan 8.240 nan 0.000 0.452 59 D N -0.792 119.670 120.400 0.103 0.000 2.759 59 D HA 0.675 5.316 4.640 0.002 0.000 0.321 59 D C 1.192 177.576 176.300 0.140 0.000 1.267 59 D CA -0.295 53.763 54.000 0.096 0.000 0.933 59 D CB 0.726 41.569 40.800 0.073 0.000 1.431 59 D HN 0.061 nan 8.370 nan 0.000 0.504 60 A N -0.025 122.869 122.820 0.123 0.000 1.902 60 A HA 0.123 4.445 4.320 0.002 0.000 0.217 60 A C 2.154 179.832 177.584 0.158 0.000 1.181 60 A CA 2.699 54.833 52.037 0.161 0.000 0.623 60 A CB -1.462 17.601 19.000 0.106 0.000 0.818 60 A HN 0.734 nan 8.150 nan 0.000 0.443 61 A N -0.218 122.661 122.820 0.099 0.000 1.933 61 A HA -0.178 4.143 4.320 0.002 0.000 0.218 61 A C 1.858 179.488 177.584 0.077 0.000 1.175 61 A CA 2.119 54.194 52.037 0.064 0.000 0.628 61 A CB -0.647 18.378 19.000 0.043 0.000 0.814 61 A HN 0.524 nan 8.150 nan 0.000 0.444 62 D N -1.325 119.144 120.400 0.114 0.000 2.144 62 D HA -0.200 4.441 4.640 0.002 0.000 0.199 62 D C 1.748 178.169 176.300 0.201 0.000 0.984 62 D CA 1.315 55.393 54.000 0.130 0.000 0.834 62 D CB -0.372 40.509 40.800 0.136 0.000 0.955 62 D HN 0.693 nan 8.370 nan 0.000 0.465 63 W N 1.098 122.419 121.300 0.036 0.000 2.381 63 W HA -0.124 4.538 4.660 0.002 0.000 0.301 63 W C 2.037 178.577 176.519 0.035 0.000 1.205 63 W CA 0.484 57.856 57.345 0.045 0.000 1.285 63 W CB -0.100 29.395 29.460 0.059 0.000 1.133 63 W HN -0.068 nan 8.180 nan 0.000 0.521 64 R N -0.168 120.225 120.500 -0.178 0.000 2.096 64 R HA -0.131 4.210 4.340 0.002 0.000 0.235 64 R C 2.225 178.376 176.300 -0.248 0.000 1.127 64 R CA 2.174 58.087 56.100 -0.312 0.000 0.968 64 R CB -0.646 29.570 30.300 -0.139 0.000 0.861 64 R HN 0.119 nan 8.270 nan 0.000 0.440 65 T N 0.813 115.292 114.554 -0.125 0.000 2.770 65 T HA -0.078 4.273 4.350 0.002 0.000 0.263 65 T C 1.645 176.278 174.700 -0.112 0.000 1.039 65 T CA 1.116 63.164 62.100 -0.087 0.000 1.142 65 T CB 0.021 68.874 68.868 -0.026 0.000 0.868 65 T HN 0.268 nan 8.240 nan 0.000 0.435 66 K N 1.216 121.564 120.400 -0.087 0.000 2.057 66 K HA -0.043 4.278 4.320 0.002 0.000 0.206 66 K C 2.318 178.781 176.600 -0.229 0.000 1.050 66 K CA 1.173 57.421 56.287 -0.065 0.000 0.935 66 K CB -0.278 32.299 32.500 0.128 0.000 0.715 66 K HN 0.354 nan 8.250 nan 0.000 0.439 67 N N 0.576 118.937 118.700 -0.565 0.000 2.149 67 N HA -0.182 4.559 4.740 0.002 0.000 0.188 67 N C 1.761 177.065 175.510 -0.343 0.000 1.019 67 N CA 0.872 53.479 53.050 -0.739 0.000 0.857 67 N CB 0.014 37.675 38.487 -1.377 0.000 0.997 67 N HN 0.190 nan 8.380 nan 0.000 0.426 68 A N 0.518 123.200 122.820 -0.231 0.000 1.968 68 A HA 0.109 4.431 4.320 0.002 0.000 0.217 68 A C 2.156 179.694 177.584 -0.075 0.000 1.169 68 A CA 1.295 53.301 52.037 -0.052 0.000 0.638 68 A CB -0.578 18.385 19.000 -0.062 0.000 0.812 68 A HN 0.438 nan 8.150 nan 0.000 0.446 69 A N -0.719 122.011 122.820 -0.149 0.000 2.209 69 A HA 0.081 4.402 4.320 0.002 0.000 0.212 69 A C 1.971 179.415 177.584 -0.234 0.000 1.158 69 A CA 1.153 53.106 52.037 -0.140 0.000 0.742 69 A CB -0.589 18.347 19.000 -0.108 0.000 0.790 69 A HN 0.539 nan 8.150 nan 0.000 0.472 70 M N -1.774 117.555 119.600 -0.453 0.000 2.492 70 M HA 0.073 4.554 4.480 0.002 0.000 0.262 70 M C 0.283 176.105 176.300 -0.797 0.000 1.090 70 M CA 1.065 55.924 55.300 -0.735 0.000 1.110 70 M CB 0.022 31.943 32.600 -1.131 0.000 1.407 70 M HN 0.502 nan 8.290 nan 0.000 0.470 71 F N -1.882 118.059 119.950 -0.016 0.000 2.798 71 F HA 0.224 4.752 4.527 0.002 0.000 0.328 71 F C 0.512 176.306 175.800 -0.010 0.000 1.098 71 F CA -0.407 57.599 58.000 0.010 0.000 1.172 71 F CB -0.063 38.942 39.000 0.008 0.000 1.072 71 F HN -0.289 nan 8.300 nan 0.000 0.555 72 T N 4.283 118.876 114.554 0.064 0.000 2.723 72 T HA 0.292 4.643 4.350 0.002 0.000 0.297 72 T C -2.437 172.260 174.700 -0.006 0.000 0.925 72 T CA -1.284 60.834 62.100 0.031 0.000 1.030 72 T CB 0.674 69.542 68.868 0.001 0.000 0.905 72 T HN -0.227 nan 8.240 nan 0.000 0.502 73 P HA 0.239 nan 4.420 nan 0.000 0.268 73 P C -0.262 177.023 177.300 -0.025 0.000 1.204 73 P CA -0.289 62.801 63.100 -0.017 0.000 0.768 73 P CB 0.417 32.120 31.700 0.005 0.000 0.842 74 T N 0.224 114.753 114.554 -0.040 0.000 2.900 74 T HA 0.552 4.903 4.350 0.002 0.000 0.295 74 T C -2.981 171.700 174.700 -0.032 0.000 1.044 74 T CA -3.005 59.075 62.100 -0.034 0.000 0.995 74 T CB 1.263 70.107 68.868 -0.041 0.000 1.072 74 T HN -0.014 nan 8.240 nan 0.000 0.473 75 P HA 0.136 nan 4.420 nan 0.000 0.261 75 P C 0.505 177.792 177.300 -0.022 0.000 1.183 75 P CA -0.264 62.825 63.100 -0.018 0.000 0.761 75 P CB 0.136 31.828 31.700 -0.014 0.000 0.785 76 V N 0.000 119.901 119.914 -0.021 0.000 2.409 76 V HA 0.000 4.121 4.120 0.002 0.000 0.244 76 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 76 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556