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 1xmo_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 5.260 125.188 119.914 0.022 0.000 2.686 2 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 2 V C -0.703 175.379 176.094 -0.019 0.000 1.055 2 V CA 0.540 62.838 62.300 -0.004 0.000 1.050 2 V CB 1.273 33.104 31.823 0.012 0.000 0.984 2 V HN 0.981 nan 8.190 nan 0.000 0.482 3 K N 5.611 125.975 120.400 -0.059 0.000 2.444 3 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 3 K C -1.306 175.229 176.600 -0.108 0.000 0.993 3 K CA -0.861 55.392 56.287 -0.058 0.000 0.847 3 K CB 2.518 34.996 32.500 -0.036 0.000 1.340 3 K HN 0.597 nan 8.250 nan 0.000 0.446 4 I N 3.368 123.887 120.570 -0.084 0.000 2.354 4 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 4 I C 0.046 176.108 176.117 -0.091 0.000 1.007 4 I CA -0.445 60.788 61.300 -0.112 0.000 1.167 4 I CB 0.783 38.740 38.000 -0.072 0.000 1.320 4 I HN 0.586 nan 8.210 nan 0.000 0.458 5 R N 4.819 125.254 120.500 -0.108 0.000 3.003 5 R HA 0.732 5.072 4.340 -0.000 0.000 0.251 5 R C -1.768 174.472 176.300 -0.101 0.000 1.265 5 R CA -1.047 54.998 56.100 -0.091 0.000 1.026 5 R CB 1.174 31.436 30.300 -0.063 0.000 1.307 5 R HN 0.198 nan 8.270 nan 0.000 0.475 6 L N 1.230 122.398 121.223 -0.091 0.000 2.265 6 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 6 L C -0.523 176.389 176.870 0.069 0.000 1.033 6 L CA -0.168 54.635 54.840 -0.061 0.000 0.814 6 L CB 1.599 43.502 42.059 -0.260 0.000 1.203 6 L HN 0.818 nan 8.230 nan 0.000 0.423 7 A N 4.667 127.550 122.820 0.105 0.000 2.249 7 A HA 0.508 4.828 4.320 -0.000 0.000 0.314 7 A C 0.152 177.971 177.584 0.391 0.000 1.290 7 A CA -0.628 51.529 52.037 0.201 0.000 0.893 7 A CB 0.183 19.225 19.000 0.070 0.000 1.165 7 A HN 0.691 nan 8.150 nan 0.000 0.530 8 R N 2.521 123.325 120.500 0.506 0.000 2.370 8 R HA 0.303 4.643 4.340 -0.000 0.000 0.309 8 R C -0.824 175.818 176.300 0.569 0.000 1.059 8 R CA 0.503 56.851 56.100 0.413 0.000 0.981 8 R CB 0.048 30.522 30.300 0.290 0.000 0.972 8 R HN 0.801 nan 8.270 nan 0.000 0.437 9 F N 2.149 122.087 119.950 -0.020 0.000 2.798 9 F HA 0.228 4.755 4.527 -0.000 0.000 0.328 9 F C 1.524 177.297 175.800 -0.045 0.000 1.098 9 F CA -0.526 57.473 58.000 -0.002 0.000 1.172 9 F CB 1.070 40.093 39.000 0.038 0.000 1.072 9 F HN 0.747 nan 8.300 nan 0.000 0.555 10 G N 0.810 109.663 108.800 0.088 0.000 2.679 10 G HA2 0.276 4.236 3.960 -0.000 0.000 0.158 10 G HA3 0.276 4.236 3.960 -0.000 0.000 0.158 10 G C 0.021 174.906 174.900 -0.027 0.000 1.702 10 G CA 0.552 45.669 45.100 0.027 0.000 1.041 10 G HN 0.246 nan 8.290 nan 0.000 0.507 11 S N -2.273 113.415 115.700 -0.021 0.000 2.638 11 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 11 S C -0.701 173.885 174.600 -0.024 0.000 1.157 11 S CA -0.838 57.343 58.200 -0.032 0.000 0.826 11 S CB 1.889 65.070 63.200 -0.032 0.000 1.139 11 S HN 0.636 nan 8.310 nan 0.000 0.474 12 K N 0.323 120.697 120.400 -0.042 0.000 2.524 12 K HA -0.059 4.261 4.320 -0.000 0.000 0.279 12 K C -0.043 176.551 176.600 -0.010 0.000 0.993 12 K CA 0.640 56.871 56.287 -0.093 0.000 1.030 12 K CB -0.159 32.260 32.500 -0.136 0.000 0.891 12 K HN 0.812 nan 8.250 nan 0.000 0.488 13 H N -0.090 118.977 119.070 -0.005 0.000 3.612 13 H HA -0.230 4.326 4.556 -0.000 0.000 0.212 13 H C -0.494 174.829 175.328 -0.009 0.000 1.041 13 H CA 1.569 57.613 56.048 -0.006 0.000 1.205 13 H CB -1.140 28.618 29.762 -0.007 0.000 1.159 13 H HN 0.689 nan 8.280 nan 0.000 0.323 14 N N 0.781 119.537 118.700 0.092 0.000 2.791 14 N HA 0.189 4.929 4.740 -0.000 0.000 0.265 14 N C -2.802 172.750 175.510 0.070 0.000 1.580 14 N CA -1.477 51.618 53.050 0.076 0.000 0.809 14 N CB 1.180 39.711 38.487 0.073 0.000 1.178 14 N HN 0.003 nan 8.380 nan 0.000 0.499 15 P HA 0.198 nan 4.420 nan 0.000 0.272 15 P C -1.027 176.179 177.300 -0.157 0.000 1.240 15 P CA 0.171 63.176 63.100 -0.159 0.000 0.791 15 P CB 0.977 32.529 31.700 -0.247 0.000 0.978 16 H N -1.143 117.628 119.070 -0.498 0.000 3.174 16 H HA 0.332 4.888 4.556 -0.000 0.000 0.307 16 H C -0.912 174.204 175.328 -0.353 0.000 1.116 16 H CA -0.142 55.712 56.048 -0.323 0.000 1.489 16 H CB 0.098 29.797 29.762 -0.106 0.000 2.104 16 H HN 0.267 nan 8.280 nan 0.000 0.414 17 Y N 1.158 121.558 120.300 0.166 0.000 2.565 17 Y HA 0.665 5.215 4.550 -0.000 0.000 0.325 17 Y C 0.389 176.316 175.900 0.045 0.000 1.221 17 Y CA -0.998 57.181 58.100 0.133 0.000 1.316 17 Y CB 1.280 39.850 38.460 0.183 0.000 1.404 17 Y HN 0.260 nan 8.280 nan 0.000 0.527 18 R N 1.088 121.621 120.500 0.055 0.000 2.473 18 R HA 0.386 4.726 4.340 -0.000 0.000 0.303 18 R C -1.673 174.552 176.300 -0.125 0.000 1.002 18 R CA -0.754 55.272 56.100 -0.123 0.000 0.884 18 R CB 1.263 31.257 30.300 -0.510 0.000 1.173 18 R HN 0.482 nan 8.270 nan 0.000 0.464 19 I N 2.914 123.451 120.570 -0.054 0.000 2.668 19 I HA -0.010 4.160 4.170 -0.000 0.000 0.285 19 I C 0.145 176.134 176.117 -0.213 0.000 1.168 19 I CA 0.665 61.900 61.300 -0.109 0.000 1.424 19 I CB 0.731 38.674 38.000 -0.095 0.000 1.377 19 I HN 0.263 nan 8.210 nan 0.000 0.560 20 V N 7.381 127.142 119.914 -0.256 0.000 2.969 20 V HA 0.446 4.565 4.120 -0.000 0.000 0.304 20 V C -0.772 175.136 176.094 -0.311 0.000 1.192 20 V CA -0.737 61.339 62.300 -0.374 0.000 0.962 20 V CB 2.558 33.982 31.823 -0.665 0.000 1.045 20 V HN 0.307 nan 8.190 nan 0.000 0.428 21 V N 5.200 124.889 119.914 -0.375 0.000 2.530 21 V HA 0.706 4.826 4.120 -0.000 0.000 0.282 21 V C 0.395 176.295 176.094 -0.324 0.000 1.048 21 V CA 0.714 62.718 62.300 -0.492 0.000 0.997 21 V CB 1.285 32.466 31.823 -1.070 0.000 0.987 21 V HN 1.094 nan 8.190 nan 0.000 0.477 22 T N 2.669 117.079 114.554 -0.241 0.000 2.718 22 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 22 T C -1.744 172.910 174.700 -0.076 0.000 1.485 22 T CA -0.656 61.382 62.100 -0.104 0.000 0.997 22 T CB 1.763 70.626 68.868 -0.009 0.000 1.504 22 T HN 0.785 nan 8.240 nan 0.000 0.497 23 D N 1.163 121.549 120.400 -0.025 0.000 2.308 23 D HA 0.437 5.077 4.640 -0.000 0.000 0.251 23 D C 1.367 177.668 176.300 0.000 0.000 1.127 23 D CA 0.239 54.235 54.000 -0.007 0.000 0.876 23 D CB 1.776 42.583 40.800 0.011 0.000 1.176 23 D HN 0.695 nan 8.370 nan 0.000 0.446 24 A N 5.200 128.019 122.820 -0.001 0.000 1.997 24 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 24 A C 2.008 179.599 177.584 0.011 0.000 1.172 24 A CA 1.369 53.408 52.037 0.003 0.000 0.645 24 A CB -0.252 18.750 19.000 0.003 0.000 0.813 24 A HN 0.727 nan 8.150 nan 0.000 0.454 25 R N -1.295 119.213 120.500 0.014 0.000 2.236 25 R HA 0.035 4.375 4.340 -0.000 0.000 0.208 25 R C 1.187 177.501 176.300 0.023 0.000 1.036 25 R CA 0.322 56.433 56.100 0.018 0.000 1.001 25 R CB -0.137 30.173 30.300 0.017 0.000 0.896 25 R HN 0.403 nan 8.270 nan 0.000 0.464 26 R N 2.195 122.712 120.500 0.027 0.000 2.863 26 R HA 0.027 4.367 4.340 -0.000 0.000 0.273 26 R C -0.115 176.211 176.300 0.044 0.000 1.057 26 R CA 0.425 56.547 56.100 0.037 0.000 1.191 26 R CB 0.415 30.744 30.300 0.049 0.000 1.104 26 R HN -0.119 nan 8.270 nan 0.000 0.519 27 K N 0.898 121.329 120.400 0.051 0.000 2.143 27 K HA -0.004 4.316 4.320 -0.000 0.000 0.239 27 K C 1.210 177.857 176.600 0.079 0.000 1.048 27 K CA 0.092 56.412 56.287 0.057 0.000 0.867 27 K CB 0.276 32.809 32.500 0.055 0.000 1.088 27 K HN 0.508 nan 8.250 nan 0.000 0.510 28 R N 0.754 121.306 120.500 0.086 0.000 2.056 28 R HA -0.112 4.228 4.340 -0.000 0.000 0.227 28 R C 0.403 176.805 176.300 0.171 0.000 1.149 28 R CA 1.890 58.057 56.100 0.112 0.000 0.937 28 R CB -0.012 30.355 30.300 0.111 0.000 0.835 28 R HN 0.519 nan 8.270 nan 0.000 0.430 29 D N 0.519 121.028 120.400 0.182 0.000 2.413 29 D HA 0.156 4.796 4.640 -0.000 0.000 0.237 29 D C 0.268 176.701 176.300 0.221 0.000 1.171 29 D CA 0.375 54.535 54.000 0.266 0.000 0.839 29 D CB 0.483 41.389 40.800 0.177 0.000 0.950 29 D HN 0.433 nan 8.370 nan 0.000 0.499 30 G N 0.104 109.009 108.800 0.174 0.000 2.494 30 G HA2 0.067 4.027 3.960 -0.000 0.000 0.270 30 G HA3 0.067 4.027 3.960 -0.000 0.000 0.270 30 G C -0.015 174.956 174.900 0.118 0.000 1.423 30 G CA -0.696 44.473 45.100 0.115 0.000 1.055 30 G HN 0.069 nan 8.290 nan 0.000 0.536 31 K N 0.576 120.996 120.400 0.033 0.000 2.382 31 K HA 0.161 4.481 4.320 -0.000 0.000 0.286 31 K C -0.524 176.080 176.600 0.008 0.000 1.062 31 K CA -0.207 56.047 56.287 -0.054 0.000 1.000 31 K CB -0.138 32.330 32.500 -0.052 0.000 0.954 31 K HN 0.475 nan 8.250 nan 0.000 0.470 32 Y N 2.129 122.446 120.300 0.029 0.000 2.480 32 Y HA 0.323 4.873 4.550 -0.000 0.000 0.323 32 Y C 0.994 176.873 175.900 -0.036 0.000 1.267 32 Y CA -1.122 56.968 58.100 -0.017 0.000 1.336 32 Y CB 0.400 38.840 38.460 -0.032 0.000 1.361 32 Y HN 0.325 nan 8.280 nan 0.000 0.518 33 I N -0.432 120.235 120.570 0.161 0.000 2.584 33 I HA 0.085 4.254 4.170 -0.000 0.000 0.255 33 I C 0.173 176.357 176.117 0.111 0.000 1.145 33 I CA 0.986 62.312 61.300 0.044 0.000 1.462 33 I CB 0.160 38.054 38.000 -0.176 0.000 1.102 33 I HN 0.766 nan 8.210 nan 0.000 0.433 34 E N 1.319 121.613 120.200 0.157 0.000 2.935 34 E HA 0.093 4.443 4.350 -0.000 0.000 0.321 34 E C -1.209 175.400 176.600 0.015 0.000 1.070 34 E CA -0.556 55.946 56.400 0.170 0.000 0.882 34 E CB 1.185 30.991 29.700 0.178 0.000 1.224 34 E HN 0.006 nan 8.360 nan 0.000 0.445 35 K N 4.630 125.057 120.400 0.044 0.000 2.218 35 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 35 K C 0.558 177.124 176.600 -0.058 0.000 1.022 35 K CA -0.183 56.004 56.287 -0.167 0.000 0.946 35 K CB 0.497 32.946 32.500 -0.085 0.000 1.000 35 K HN 0.531 nan 8.250 nan 0.000 0.468 36 I N 0.026 120.538 120.570 -0.097 0.000 3.376 36 I HA 0.478 4.648 4.170 -0.000 0.000 0.326 36 I C -0.047 176.027 176.117 -0.072 0.000 1.538 36 I CA -0.590 60.687 61.300 -0.039 0.000 0.989 36 I CB 0.944 38.937 38.000 -0.011 0.000 1.413 36 I HN 0.747 nan 8.210 nan 0.000 0.547 37 G N 1.320 110.076 108.800 -0.072 0.000 2.368 37 G HA2 0.293 4.253 3.960 -0.000 0.000 0.302 37 G HA3 0.293 4.253 3.960 -0.000 0.000 0.302 37 G C -1.764 173.127 174.900 -0.016 0.000 1.329 37 G CA -0.338 44.681 45.100 -0.135 0.000 0.935 37 G HN 0.432 nan 8.290 nan 0.000 0.590 38 Y N -2.216 118.104 120.300 0.033 0.000 2.705 38 Y HA 0.905 5.455 4.550 -0.000 0.000 0.332 38 Y C -1.044 174.999 175.900 0.238 0.000 1.157 38 Y CA -2.322 55.836 58.100 0.096 0.000 1.091 38 Y CB 1.786 40.298 38.460 0.087 0.000 1.301 38 Y HN 1.401 nan 8.280 nan 0.000 0.488 39 Y N 1.017 121.552 120.300 0.392 0.000 2.333 39 Y HA 0.352 4.902 4.550 -0.000 0.000 0.319 39 Y C -2.155 173.906 175.900 0.267 0.000 1.200 39 Y CA -1.707 56.596 58.100 0.337 0.000 1.084 39 Y CB 1.571 40.194 38.460 0.272 0.000 1.268 39 Y HN 0.829 nan 8.280 nan 0.000 0.422 40 D N 8.782 129.060 120.400 -0.203 0.000 2.485 40 D HA 0.411 5.051 4.640 -0.000 0.000 0.221 40 D C -2.129 173.713 176.300 -0.764 0.000 1.112 40 D CA -2.604 51.058 54.000 -0.565 0.000 0.911 40 D CB 1.795 42.405 40.800 -0.316 0.000 1.019 40 D HN 0.343 nan 8.370 nan 0.000 0.516 41 P HA -0.154 nan 4.420 nan 0.000 0.218 41 P C 0.556 177.607 177.300 -0.416 0.000 1.147 41 P CA 1.183 63.895 63.100 -0.648 0.000 0.827 41 P CB 0.187 31.777 31.700 -0.183 0.000 0.778 42 R N -1.064 119.197 120.500 -0.399 0.000 2.388 42 R HA 0.148 4.488 4.340 -0.000 0.000 0.247 42 R C 0.064 176.123 176.300 -0.402 0.000 0.931 42 R CA -0.291 55.615 56.100 -0.322 0.000 1.082 42 R CB -0.220 29.957 30.300 -0.205 0.000 1.135 42 R HN 0.004 nan 8.270 nan 0.000 0.525 43 K N 0.940 120.979 120.400 -0.602 0.000 3.834 43 K HA -0.199 4.121 4.320 -0.000 0.000 0.276 43 K C 0.921 177.336 176.600 -0.309 0.000 0.850 43 K CA 1.225 57.060 56.287 -0.753 0.000 0.704 43 K CB -1.763 29.859 32.500 -1.463 0.000 1.644 43 K HN 0.436 nan 8.250 nan 0.000 0.440 44 T N -3.805 110.663 114.554 -0.142 0.000 2.985 44 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 44 T C 1.018 175.734 174.700 0.027 0.000 1.076 44 T CA 0.905 62.975 62.100 -0.049 0.000 1.135 44 T CB -0.195 68.670 68.868 -0.005 0.000 0.890 44 T HN 0.528 nan 8.240 nan 0.000 0.480 45 T N -0.510 114.103 114.554 0.099 0.000 2.945 45 T HA 0.505 4.855 4.350 -0.000 0.000 0.286 45 T C -1.876 172.982 174.700 0.263 0.000 1.025 45 T CA -2.032 60.162 62.100 0.156 0.000 1.039 45 T CB 2.098 71.065 68.868 0.166 0.000 1.068 45 T HN -0.145 nan 8.240 nan 0.000 0.497 46 P HA -0.084 nan 4.420 nan 0.000 0.215 46 P C 0.269 177.737 177.300 0.281 0.000 1.153 46 P CA 1.051 64.297 63.100 0.244 0.000 0.853 46 P CB -0.116 31.668 31.700 0.141 0.000 0.788 47 D N 0.558 121.091 120.400 0.221 0.000 2.453 47 D HA 0.006 4.646 4.640 -0.000 0.000 0.223 47 D C 0.298 176.785 176.300 0.313 0.000 1.183 47 D CA -0.710 53.397 54.000 0.179 0.000 0.933 47 D CB -0.497 40.412 40.800 0.181 0.000 1.038 47 D HN 0.312 nan 8.370 nan 0.000 0.513 48 W N 4.398 125.795 121.300 0.161 0.000 2.407 48 W HA 0.410 5.070 4.660 -0.000 0.000 0.370 48 W C -1.238 175.415 176.519 0.223 0.000 0.928 48 W CA -0.821 56.634 57.345 0.183 0.000 2.005 48 W CB -0.267 29.240 29.460 0.078 0.000 1.171 48 W HN 0.201 nan 8.180 nan 0.000 0.572 49 L N 2.104 123.259 121.223 -0.115 0.000 2.929 49 L HA 0.401 4.741 4.340 -0.000 0.000 0.246 49 L C -1.241 175.386 176.870 -0.404 0.000 0.960 49 L CA -0.567 54.147 54.840 -0.210 0.000 1.056 49 L CB 0.870 42.714 42.059 -0.359 0.000 1.437 49 L HN 0.049 nan 8.230 nan 0.000 0.514 50 K N 3.000 122.971 120.400 -0.716 0.000 2.156 50 K HA 0.918 5.238 4.320 -0.000 0.000 0.254 50 K C -1.447 174.879 176.600 -0.457 0.000 0.950 50 K CA -0.711 55.183 56.287 -0.655 0.000 0.849 50 K CB 1.827 33.727 32.500 -1.000 0.000 1.100 50 K HN 0.371 nan 8.250 nan 0.000 0.434 51 V N 3.682 123.429 119.914 -0.279 0.000 2.675 51 V HA 0.012 4.132 4.120 -0.000 0.000 0.266 51 V C -0.907 175.111 176.094 -0.125 0.000 0.974 51 V CA -1.038 61.149 62.300 -0.188 0.000 0.890 51 V CB 1.154 32.877 31.823 -0.167 0.000 1.055 51 V HN 0.894 nan 8.190 nan 0.000 0.477 52 D N 2.792 123.138 120.400 -0.089 0.000 2.536 52 D HA -0.036 4.604 4.640 -0.000 0.000 0.260 52 D C 1.201 177.479 176.300 -0.038 0.000 1.270 52 D CA 0.999 54.972 54.000 -0.045 0.000 0.934 52 D CB 1.753 42.550 40.800 -0.004 0.000 1.129 52 D HN 0.505 nan 8.370 nan 0.000 0.533 53 V N 3.450 123.331 119.914 -0.054 0.000 2.331 53 V HA -0.175 3.945 4.120 -0.000 0.000 0.242 53 V C 2.032 178.107 176.094 -0.032 0.000 1.034 53 V CA 1.840 64.102 62.300 -0.063 0.000 1.027 53 V CB -0.605 31.164 31.823 -0.090 0.000 0.667 53 V HN 0.594 nan 8.190 nan 0.000 0.457 54 E N 0.854 121.038 120.200 -0.026 0.000 2.253 54 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 54 E C 2.103 178.717 176.600 0.023 0.000 1.014 54 E CA 1.990 58.382 56.400 -0.013 0.000 0.823 54 E CB -0.521 29.165 29.700 -0.023 0.000 0.736 54 E HN 0.548 nan 8.360 nan 0.000 0.478 55 R N 0.378 120.906 120.500 0.048 0.000 2.048 55 R HA 0.183 4.523 4.340 -0.000 0.000 0.224 55 R C 2.476 178.925 176.300 0.248 0.000 1.163 55 R CA 1.274 57.458 56.100 0.140 0.000 0.956 55 R CB -1.180 29.210 30.300 0.150 0.000 0.849 55 R HN 0.358 nan 8.270 nan 0.000 0.435 56 A N 1.780 124.693 122.820 0.154 0.000 1.859 56 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 56 A C 2.225 179.855 177.584 0.078 0.000 1.209 56 A CA 2.082 54.191 52.037 0.121 0.000 0.639 56 A CB -0.762 18.215 19.000 -0.037 0.000 0.835 56 A HN 0.323 nan 8.150 nan 0.000 0.450 57 R N -2.170 118.317 120.500 -0.022 0.000 2.165 57 R HA -0.277 4.063 4.340 -0.000 0.000 0.254 57 R C 2.118 178.413 176.300 -0.008 0.000 1.153 57 R CA 2.232 58.298 56.100 -0.056 0.000 0.971 57 R CB -0.766 29.501 30.300 -0.055 0.000 0.878 57 R HN 0.793 nan 8.270 nan 0.000 0.449 58 Y N -0.075 120.174 120.300 -0.085 0.000 2.062 58 Y HA -0.326 4.224 4.550 -0.000 0.000 0.272 58 Y C 2.082 177.879 175.900 -0.173 0.000 1.117 58 Y CA 1.810 59.801 58.100 -0.180 0.000 1.095 58 Y CB -0.686 37.589 38.460 -0.309 0.000 0.985 58 Y HN 0.036 nan 8.280 nan 0.000 0.479 59 W N 0.807 121.987 121.300 -0.200 0.000 2.290 59 W HA -0.327 4.333 4.660 -0.000 0.000 0.323 59 W C 2.433 178.793 176.519 -0.264 0.000 1.260 59 W CA 1.895 59.058 57.345 -0.303 0.000 1.266 59 W CB -0.896 28.541 29.460 -0.038 0.000 1.149 59 W HN 0.181 nan 8.180 nan 0.000 0.482 60 L N 0.396 121.652 121.223 0.055 0.000 2.129 60 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 60 L C 2.526 179.359 176.870 -0.060 0.000 1.087 60 L CA 1.707 56.554 54.840 0.012 0.000 0.757 60 L CB -1.240 40.816 42.059 -0.004 0.000 0.896 60 L HN 0.091 nan 8.230 nan 0.000 0.434 61 S N -0.515 115.089 115.700 -0.160 0.000 2.595 61 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 61 S C 0.593 175.064 174.600 -0.215 0.000 0.974 61 S CA 0.395 58.485 58.200 -0.182 0.000 0.942 61 S CB -0.419 62.654 63.200 -0.211 0.000 0.766 61 S HN 0.224 nan 8.310 nan 0.000 0.536 62 V N -1.698 118.091 119.914 -0.208 0.000 3.138 62 V HA 0.707 4.827 4.120 -0.000 0.000 0.307 62 V C 0.818 176.895 176.094 -0.028 0.000 0.985 62 V CA -0.655 61.555 62.300 -0.151 0.000 1.291 62 V CB -0.446 31.218 31.823 -0.266 0.000 0.933 62 V HN 0.593 nan 8.190 nan 0.000 0.504 63 G N 1.896 110.697 108.800 0.002 0.000 2.728 63 G HA2 0.178 4.138 3.960 -0.000 0.000 0.269 63 G HA3 0.178 4.138 3.960 -0.000 0.000 0.269 63 G C 0.689 175.625 174.900 0.060 0.000 1.334 63 G CA 0.527 45.651 45.100 0.039 0.000 0.974 63 G HN 2.410 nan 8.290 nan 0.000 0.550 64 A N -0.932 121.947 122.820 0.099 0.000 1.833 64 A HA 0.096 4.416 4.320 -0.000 0.000 0.244 64 A C 0.334 177.948 177.584 0.050 0.000 1.289 64 A CA 2.514 54.604 52.037 0.088 0.000 0.735 64 A CB -1.043 18.067 19.000 0.183 0.000 1.194 64 A HN 1.932 nan 8.150 nan 0.000 0.272 65 Q N 2.482 122.298 119.800 0.026 0.000 2.360 65 Q HA 0.504 4.844 4.340 -0.000 0.000 0.254 65 Q C -2.090 173.917 176.000 0.010 0.000 0.975 65 Q CA -1.867 53.950 55.803 0.023 0.000 0.912 65 Q CB 1.285 30.031 28.738 0.014 0.000 1.212 65 Q HN 0.615 nan 8.270 nan 0.000 0.452 66 P HA 0.066 nan 4.420 nan 0.000 0.275 66 P C -0.589 176.707 177.300 -0.006 0.000 1.227 66 P CA -0.321 62.786 63.100 0.012 0.000 0.781 66 P CB 1.014 32.749 31.700 0.060 0.000 0.906 67 T N 2.203 116.739 114.554 -0.029 0.000 2.903 67 T HA -0.020 4.330 4.350 -0.000 0.000 0.314 67 T C 1.154 175.829 174.700 -0.041 0.000 1.078 67 T CA 0.403 62.479 62.100 -0.039 0.000 1.114 67 T CB -0.091 68.740 68.868 -0.061 0.000 0.987 67 T HN 0.385 nan 8.240 nan 0.000 0.548 68 D N 1.145 121.519 120.400 -0.043 0.000 2.172 68 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 68 D C 2.112 178.376 176.300 -0.060 0.000 0.999 68 D CA 1.592 55.563 54.000 -0.047 0.000 0.856 68 D CB -0.076 40.698 40.800 -0.043 0.000 0.934 68 D HN 0.500 nan 8.370 nan 0.000 0.453 69 T N -0.331 114.178 114.554 -0.076 0.000 2.770 69 T HA -0.027 4.323 4.350 -0.000 0.000 0.258 69 T C 2.000 176.625 174.700 -0.125 0.000 1.039 69 T CA 1.146 63.181 62.100 -0.109 0.000 1.143 69 T CB -0.467 68.315 68.868 -0.143 0.000 0.866 69 T HN 0.180 nan 8.240 nan 0.000 0.428 70 A N 2.274 125.026 122.820 -0.114 0.000 1.881 70 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 70 A C 2.254 179.812 177.584 -0.043 0.000 1.215 70 A CA 2.479 54.456 52.037 -0.100 0.000 0.648 70 A CB -0.836 18.119 19.000 -0.075 0.000 0.832 70 A HN 0.473 nan 8.150 nan 0.000 0.455 71 R N -0.446 120.058 120.500 0.006 0.000 2.096 71 R HA -0.239 4.101 4.340 -0.000 0.000 0.240 71 R C 2.487 178.828 176.300 0.069 0.000 1.139 71 R CA 2.044 58.203 56.100 0.097 0.000 0.952 71 R CB -0.403 29.916 30.300 0.031 0.000 0.854 71 R HN 0.622 nan 8.270 nan 0.000 0.436 72 R N 0.610 121.095 120.500 -0.024 0.000 2.115 72 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 72 R C 2.377 178.652 176.300 -0.041 0.000 1.133 72 R CA 2.299 58.374 56.100 -0.042 0.000 0.935 72 R CB -0.587 29.671 30.300 -0.070 0.000 0.853 72 R HN 0.348 nan 8.270 nan 0.000 0.433 73 L N 0.780 121.934 121.223 -0.114 0.000 2.042 73 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 73 L C 2.674 179.494 176.870 -0.082 0.000 1.076 73 L CA 1.189 55.930 54.840 -0.166 0.000 0.749 73 L CB -0.514 41.359 42.059 -0.309 0.000 0.893 73 L HN 0.335 nan 8.230 nan 0.000 0.432 74 L N -0.491 120.720 121.223 -0.021 0.000 2.012 74 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 74 L C 2.838 179.770 176.870 0.103 0.000 1.073 74 L CA 1.549 56.393 54.840 0.007 0.000 0.748 74 L CB -0.690 41.389 42.059 0.034 0.000 0.891 74 L HN 0.339 nan 8.230 nan 0.000 0.431 75 R N 0.219 120.891 120.500 0.287 0.000 2.094 75 R HA -0.267 4.072 4.340 -0.000 0.000 0.239 75 R C 2.369 178.739 176.300 0.117 0.000 1.137 75 R CA 2.126 58.419 56.100 0.321 0.000 0.943 75 R CB -0.301 30.080 30.300 0.134 0.000 0.850 75 R HN 0.366 nan 8.270 nan 0.000 0.433 76 Q N -0.421 119.401 119.800 0.037 0.000 2.152 76 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 76 Q C 1.499 177.471 176.000 -0.046 0.000 0.985 76 Q CA 1.851 57.648 55.803 -0.009 0.000 0.863 76 Q CB -0.143 28.578 28.738 -0.030 0.000 0.904 76 Q HN 0.511 nan 8.270 nan 0.000 0.422 77 A N -0.356 122.423 122.820 -0.068 0.000 2.252 77 A HA 0.236 4.556 4.320 -0.000 0.000 0.207 77 A C 1.257 178.797 177.584 -0.073 0.000 1.194 77 A CA 0.774 52.749 52.037 -0.103 0.000 0.809 77 A CB -0.643 18.276 19.000 -0.134 0.000 0.814 77 A HN 0.611 nan 8.150 nan 0.000 0.482 78 G N -1.304 107.481 108.800 -0.025 0.000 2.221 78 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 78 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 78 G C 0.776 175.645 174.900 -0.051 0.000 1.041 78 G CA 0.394 45.490 45.100 -0.006 0.000 0.807 78 G HN 0.680 nan 8.290 nan 0.000 0.502 79 V N -1.147 118.690 119.914 -0.127 0.000 2.490 79 V HA 0.042 4.162 4.120 -0.000 0.000 0.250 79 V C 1.372 177.200 176.094 -0.444 0.000 1.061 79 V CA 1.719 63.799 62.300 -0.365 0.000 1.064 79 V CB -0.472 30.971 31.823 -0.633 0.000 0.670 79 V HN 0.418 nan 8.190 nan 0.000 0.461 80 F N 0.619 120.553 119.950 -0.027 0.000 2.329 80 F HA 0.534 5.061 4.527 -0.000 0.000 0.362 80 F C 0.702 176.489 175.800 -0.021 0.000 1.113 80 F CA -1.042 56.945 58.000 -0.022 0.000 1.212 80 F CB 0.134 39.120 39.000 -0.023 0.000 1.509 80 F HN -0.198 nan 8.300 nan 0.000 0.546 81 R N 3.245 123.796 120.500 0.085 0.000 3.641 81 R HA 0.019 4.359 4.340 -0.000 0.000 0.189 81 R C 1.103 177.439 176.300 0.062 0.000 1.706 81 R CA -0.108 56.025 56.100 0.054 0.000 1.311 81 R CB -0.530 29.779 30.300 0.014 0.000 1.330 81 R HN 0.593 nan 8.270 nan 0.000 0.727 82 Q N 0.740 120.589 119.800 0.081 0.000 2.294 82 Q HA -0.020 4.320 4.340 -0.000 0.000 0.207 82 Q C -0.648 175.370 176.000 0.030 0.000 0.887 82 Q CA 0.621 56.457 55.803 0.055 0.000 0.987 82 Q CB 0.059 28.823 28.738 0.044 0.000 1.101 82 Q HN 0.313 nan 8.270 nan 0.000 0.447 83 E N 0.000 120.216 120.200 0.026 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.409 56.400 0.015 0.000 0.976 83 E CB 0.000 29.707 29.700 0.012 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440