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 1gmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQFECINVA DAHQKLQEKE AVLVDIRDPQ SFAMGHAVQA FHLTNDTLGA DATA SEQUENCE FMRDNDFDTP VMVMXYHGNS SKGAAQYLLQ QGYDVVYSID GGFEAWQRQF DATA SEQUENCE PAEVAYGA 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 D N -0.618 119.769 120.400 -0.021 0.000 2.325 2 D HA 0.227 4.886 4.640 0.031 0.000 0.225 2 D C -0.445 175.847 176.300 -0.014 0.000 1.096 2 D CA 0.371 54.360 54.000 -0.018 0.000 0.844 2 D CB 0.300 41.087 40.800 -0.023 0.000 0.925 2 D HN 0.623 nan 8.370 nan 0.000 0.513 3 Q N -0.369 119.415 119.800 -0.027 0.000 2.456 3 Q HA 0.468 4.827 4.340 0.031 0.000 0.283 3 Q C -0.989 174.982 176.000 -0.047 0.000 1.084 3 Q CA -1.197 54.564 55.803 -0.071 0.000 0.801 3 Q CB 2.239 30.895 28.738 -0.137 0.000 1.434 3 Q HN 0.243 nan 8.270 nan 0.000 0.419 4 F N -1.362 118.569 119.950 -0.032 0.000 2.497 4 F HA 0.717 5.280 4.527 0.060 0.000 0.331 4 F C -0.375 175.419 175.800 -0.009 0.000 1.060 4 F CA -0.806 57.157 58.000 -0.061 0.000 0.989 4 F CB 1.083 40.058 39.000 -0.042 0.000 1.245 4 F HN 0.351 nan 8.300 nan 0.000 0.486 5 E N 0.538 120.842 120.200 0.173 0.000 2.256 5 E HA 0.446 4.815 4.350 0.031 0.000 0.267 5 E C -1.521 175.328 176.600 0.416 0.000 0.892 5 E CA -1.085 55.422 56.400 0.177 0.000 0.775 5 E CB 2.027 31.871 29.700 0.239 0.000 1.207 5 E HN 0.681 nan 8.360 nan 0.000 0.420 6 C N 3.229 122.701 119.300 0.286 0.000 2.435 6 C HA 0.535 5.013 4.460 0.031 0.000 0.375 6 C C 0.309 175.432 174.990 0.222 0.000 1.281 6 C CA -0.520 58.669 59.018 0.285 0.000 1.963 6 C CB -1.365 26.505 27.740 0.216 0.000 2.490 6 C HN 0.560 nan 8.230 nan 0.000 0.557 7 I N 1.859 122.549 120.570 0.200 0.000 2.892 7 I HA 0.670 4.858 4.170 0.031 0.000 0.306 7 I C -0.531 175.658 176.117 0.120 0.000 1.078 7 I CA -0.718 60.654 61.300 0.121 0.000 1.032 7 I CB 1.935 39.951 38.000 0.026 0.000 1.229 7 I HN 0.670 nan 8.210 nan 0.000 0.435 8 N N 2.481 121.241 118.700 0.100 0.000 2.434 8 N HA 0.308 5.066 4.740 0.031 0.000 0.266 8 N C 0.870 176.475 175.510 0.159 0.000 1.223 8 N CA -0.287 52.831 53.050 0.114 0.000 0.972 8 N CB 1.281 39.816 38.487 0.080 0.000 1.207 8 N HN 0.647 nan 8.380 nan 0.000 0.525 9 V N -3.530 116.502 119.914 0.197 0.000 2.626 9 V HA -0.042 4.096 4.120 0.031 0.000 0.252 9 V C 2.031 178.342 176.094 0.363 0.000 1.067 9 V CA 1.583 64.085 62.300 0.337 0.000 1.081 9 V CB -1.631 30.407 31.823 0.359 0.000 0.686 9 V HN 0.776 nan 8.190 nan 0.000 0.468 10 A N 0.741 123.699 122.820 0.231 0.000 1.898 10 A HA -0.230 4.109 4.320 0.031 0.000 0.216 10 A C 2.079 179.779 177.584 0.193 0.000 1.181 10 A CA 1.967 54.148 52.037 0.242 0.000 0.620 10 A CB -0.848 18.220 19.000 0.114 0.000 0.819 10 A HN 0.587 nan 8.150 nan 0.000 0.442 11 D N 0.101 120.580 120.400 0.130 0.000 2.097 11 D HA -0.072 4.587 4.640 0.031 0.000 0.195 11 D C 2.117 178.460 176.300 0.071 0.000 0.989 11 D CA 1.732 55.776 54.000 0.072 0.000 0.827 11 D CB -0.327 40.489 40.800 0.027 0.000 0.966 11 D HN 0.303 nan 8.370 nan 0.000 0.456 12 A N 0.227 123.121 122.820 0.123 0.000 1.908 12 A HA -0.248 4.090 4.320 0.031 0.000 0.218 12 A C 2.325 180.034 177.584 0.209 0.000 1.181 12 A CA 1.905 54.025 52.037 0.139 0.000 0.627 12 A CB -1.186 17.954 19.000 0.235 0.000 0.818 12 A HN 0.538 nan 8.150 nan 0.000 0.445 13 H N -0.474 118.701 119.070 0.174 0.000 2.352 13 H HA -0.169 4.404 4.556 0.028 0.000 0.299 13 H C 2.158 177.464 175.328 -0.036 0.000 1.097 13 H CA 2.110 58.167 56.048 0.016 0.000 1.311 13 H CB -0.149 29.283 29.762 -0.550 0.000 1.377 13 H HN 0.702 nan 8.280 nan 0.000 0.504 14 Q N 0.694 120.554 119.800 0.099 0.000 2.079 14 Q HA -0.118 4.240 4.340 0.031 0.000 0.200 14 Q C 2.301 178.289 176.000 -0.020 0.000 0.974 14 Q CA 1.383 57.207 55.803 0.035 0.000 0.840 14 Q CB 0.167 28.946 28.738 0.069 0.000 0.898 14 Q HN 0.406 nan 8.270 nan 0.000 0.430 15 K N 0.048 120.441 120.400 -0.013 0.000 2.103 15 K HA -0.180 4.158 4.320 0.031 0.000 0.207 15 K C 2.095 178.678 176.600 -0.028 0.000 1.048 15 K CA 1.145 57.418 56.287 -0.024 0.000 0.930 15 K CB -0.165 32.304 32.500 -0.051 0.000 0.716 15 K HN 0.171 nan 8.250 nan 0.000 0.444 16 L N 1.529 122.727 121.223 -0.042 0.000 2.027 16 L HA -0.178 4.180 4.340 0.031 0.000 0.206 16 L C 2.511 179.324 176.870 -0.095 0.000 1.074 16 L CA 1.706 56.511 54.840 -0.059 0.000 0.745 16 L CB -0.448 41.578 42.059 -0.054 0.000 0.898 16 L HN 0.188 nan 8.230 nan 0.000 0.433 17 Q N 0.052 119.751 119.800 -0.169 0.000 2.124 17 Q HA -0.242 4.116 4.340 0.031 0.000 0.202 17 Q C 1.787 177.743 176.000 -0.074 0.000 0.977 17 Q CA 1.890 57.598 55.803 -0.159 0.000 0.850 17 Q CB -0.052 28.552 28.738 -0.223 0.000 0.901 17 Q HN 0.675 nan 8.270 nan 0.000 0.429 18 E N 0.194 120.363 120.200 -0.051 0.000 2.511 18 E HA -0.040 4.328 4.350 0.031 0.000 0.196 18 E C -0.262 176.330 176.600 -0.013 0.000 1.066 18 E CA -0.005 56.382 56.400 -0.023 0.000 0.871 18 E CB 0.137 29.831 29.700 -0.010 0.000 0.863 18 E HN 0.247 nan 8.360 nan 0.000 0.520 19 K N -0.078 120.311 120.400 -0.018 0.000 3.129 19 K HA -0.268 4.070 4.320 0.031 0.000 0.273 19 K C 0.266 176.870 176.600 0.007 0.000 1.123 19 K CA 0.673 56.956 56.287 -0.007 0.000 0.800 19 K CB -1.390 31.106 32.500 -0.007 0.000 1.238 19 K HN 0.272 nan 8.250 nan 0.000 0.492 20 E N -0.316 119.892 120.200 0.014 0.000 2.276 20 E HA 0.113 4.481 4.350 0.031 0.000 0.193 20 E C 0.519 177.155 176.600 0.059 0.000 0.983 20 E CA 0.730 57.151 56.400 0.034 0.000 0.861 20 E CB 0.437 30.158 29.700 0.035 0.000 0.817 20 E HN 0.464 nan 8.360 nan 0.000 0.485 21 A N 0.630 123.483 122.820 0.055 0.000 2.556 21 A HA 0.545 4.883 4.320 0.031 0.000 0.294 21 A C -0.683 176.938 177.584 0.062 0.000 1.091 21 A CA -0.806 51.284 52.037 0.088 0.000 0.704 21 A CB 1.411 20.485 19.000 0.122 0.000 1.300 21 A HN 0.021 nan 8.150 nan 0.000 0.406 22 V N -0.730 119.233 119.914 0.081 0.000 2.713 22 V HA 0.869 5.007 4.120 0.031 0.000 0.307 22 V C -0.541 175.599 176.094 0.076 0.000 1.052 22 V CA -0.805 61.539 62.300 0.073 0.000 0.967 22 V CB 1.341 33.215 31.823 0.085 0.000 1.019 22 V HN 1.148 nan 8.190 nan 0.000 0.459 23 L N 5.051 126.307 121.223 0.054 0.000 2.313 23 L HA 0.819 5.177 4.340 0.031 0.000 0.283 23 L C -0.281 176.613 176.870 0.041 0.000 1.013 23 L CA -0.271 54.578 54.840 0.015 0.000 0.816 23 L CB 1.598 43.619 42.059 -0.063 0.000 1.236 23 L HN 0.940 nan 8.230 nan 0.000 0.419 24 V N 1.170 121.076 119.914 -0.013 0.000 2.769 24 V HA 0.729 4.867 4.120 0.031 0.000 0.312 24 V C -1.156 174.899 176.094 -0.065 0.000 1.061 24 V CA -0.575 61.700 62.300 -0.041 0.000 0.931 24 V CB 1.869 33.558 31.823 -0.224 0.000 1.010 24 V HN 0.810 nan 8.190 nan 0.000 0.433 25 D N 3.050 123.416 120.400 -0.057 0.000 2.481 25 D HA 0.430 5.088 4.640 0.031 0.000 0.246 25 D C 0.445 176.677 176.300 -0.114 0.000 1.109 25 D CA -0.518 53.461 54.000 -0.036 0.000 0.845 25 D CB 1.910 42.798 40.800 0.147 0.000 1.160 25 D HN 0.803 nan 8.370 nan 0.000 0.534 26 I N 0.456 120.929 120.570 -0.160 0.000 3.904 26 I HA 0.335 4.524 4.170 0.031 0.000 0.333 26 I C 0.591 176.594 176.117 -0.190 0.000 1.361 26 I CA -0.599 60.576 61.300 -0.208 0.000 1.116 26 I CB 0.137 38.023 38.000 -0.190 0.000 1.028 26 I HN -0.102 nan 8.210 nan 0.000 0.398 27 R N 2.481 122.848 120.500 -0.222 0.000 2.726 27 R HA 0.169 4.528 4.340 0.031 0.000 0.272 27 R C -0.095 176.216 176.300 0.019 0.000 1.097 27 R CA -0.179 55.725 56.100 -0.326 0.000 1.198 27 R CB 0.294 30.249 30.300 -0.575 0.000 1.114 27 R HN 0.422 nan 8.270 nan 0.000 0.550 28 D N 0.793 121.259 120.400 0.110 0.000 2.419 28 D HA -0.032 4.626 4.640 0.031 0.000 0.236 28 D C -1.697 174.637 176.300 0.057 0.000 1.165 28 D CA -1.071 53.011 54.000 0.136 0.000 0.882 28 D CB 0.466 41.365 40.800 0.165 0.000 1.201 28 D HN 0.151 nan 8.370 nan 0.000 0.443 29 P HA -0.172 nan 4.420 nan 0.000 0.218 29 P C 1.096 178.359 177.300 -0.063 0.000 1.149 29 P CA 1.314 64.309 63.100 -0.176 0.000 0.817 29 P CB 0.105 31.752 31.700 -0.089 0.000 0.785 30 Q N -0.291 119.508 119.800 -0.001 0.000 2.046 30 Q HA -0.074 4.284 4.340 0.031 0.000 0.200 30 Q C 2.434 178.447 176.000 0.021 0.000 0.975 30 Q CA 1.626 57.439 55.803 0.017 0.000 0.836 30 Q CB -0.505 28.250 28.738 0.029 0.000 0.896 30 Q HN 0.203 nan 8.270 nan 0.000 0.428 31 S N 0.563 116.287 115.700 0.041 0.000 2.368 31 S HA -0.145 4.343 4.470 0.031 0.000 0.225 31 S C 1.520 176.067 174.600 -0.088 0.000 1.030 31 S CA 0.938 59.150 58.200 0.019 0.000 0.999 31 S CB -0.337 62.937 63.200 0.123 0.000 0.844 31 S HN 0.343 nan 8.310 nan 0.000 0.459 32 F N 2.501 122.298 119.950 -0.255 0.000 2.095 32 F HA -0.163 4.381 4.527 0.029 0.000 0.298 32 F C 2.313 178.022 175.800 -0.152 0.000 1.104 32 F CA 1.233 59.032 58.000 -0.336 0.000 1.232 32 F CB -0.578 38.048 39.000 -0.623 0.000 0.987 32 F HN 0.187 nan 8.300 nan 0.000 0.475 33 A N -0.074 122.741 122.820 -0.009 0.000 1.969 33 A HA -0.137 4.201 4.320 0.031 0.000 0.218 33 A C 2.103 179.692 177.584 0.008 0.000 1.169 33 A CA 1.424 53.467 52.037 0.010 0.000 0.635 33 A CB -0.619 18.411 19.000 0.050 0.000 0.810 33 A HN 0.399 nan 8.150 nan 0.000 0.445 34 M N -0.887 118.705 119.600 -0.013 0.000 2.460 34 M HA 0.070 4.568 4.480 0.031 0.000 0.263 34 M C 0.886 177.222 176.300 0.059 0.000 1.071 34 M CA 1.177 56.511 55.300 0.058 0.000 1.096 34 M CB -1.114 31.507 32.600 0.035 0.000 1.408 34 M HN 0.527 nan 8.290 nan 0.000 0.463 35 G N 0.822 109.456 108.800 -0.278 0.000 2.146 35 G HA2 0.276 4.254 3.960 0.031 0.000 0.261 35 G HA3 0.276 4.254 3.960 0.031 0.000 0.261 35 G C -1.109 173.213 174.900 -0.964 0.000 1.745 35 G CA -0.926 43.821 45.100 -0.588 0.000 0.905 35 G HN 0.503 nan 8.290 nan 0.000 0.746 36 H N 0.301 118.862 119.070 -0.847 0.000 2.985 36 H HA 0.850 5.424 4.556 0.030 0.000 0.360 36 H C 0.205 175.346 175.328 -0.312 0.000 1.221 36 H CA -0.540 55.029 56.048 -0.799 0.000 1.121 36 H CB 1.490 30.511 29.762 -1.235 0.000 1.854 36 H HN 1.221 nan 8.280 nan 0.000 0.551 37 A N 1.404 124.136 122.820 -0.146 0.000 2.466 37 A HA 0.233 4.571 4.320 0.031 0.000 0.238 37 A C 1.477 178.993 177.584 -0.113 0.000 1.074 37 A CA 0.104 51.938 52.037 -0.338 0.000 0.774 37 A CB 0.151 18.435 19.000 -1.194 0.000 1.015 37 A HN 0.578 nan 8.150 nan 0.000 0.498 38 V N 1.203 121.112 119.914 -0.009 0.000 2.223 38 V HA -0.292 3.847 4.120 0.031 0.000 0.253 38 V C 1.932 178.061 176.094 0.058 0.000 1.061 38 V CA 2.453 64.772 62.300 0.032 0.000 1.035 38 V CB -0.619 31.257 31.823 0.088 0.000 0.653 38 V HN 0.875 nan 8.190 nan 0.000 0.454 39 Q N -0.595 119.220 119.800 0.025 0.000 2.212 39 Q HA 0.397 4.755 4.340 0.031 0.000 0.213 39 Q C 0.418 176.468 176.000 0.084 0.000 0.874 39 Q CA 0.259 56.097 55.803 0.059 0.000 0.965 39 Q CB 0.218 28.977 28.738 0.035 0.000 1.074 39 Q HN 0.646 nan 8.270 nan 0.000 0.473 40 A N 1.045 123.916 122.820 0.084 0.000 2.477 40 A HA 0.268 4.606 4.320 0.031 0.000 0.246 40 A C -0.571 177.140 177.584 0.212 0.000 1.078 40 A CA -0.222 51.883 52.037 0.112 0.000 0.770 40 A CB -0.074 18.982 19.000 0.093 0.000 1.011 40 A HN 0.334 nan 8.150 nan 0.000 0.494 41 F N 3.302 123.269 119.950 0.029 0.000 2.404 41 F HA 0.267 4.812 4.527 0.030 0.000 0.345 41 F C 0.686 176.380 175.800 -0.177 0.000 1.110 41 F CA -0.294 57.690 58.000 -0.027 0.000 1.130 41 F CB 0.691 39.709 39.000 0.030 0.000 1.129 41 F HN 0.704 nan 8.300 nan 0.000 0.500 42 H N 7.659 126.059 119.070 -1.117 0.000 3.015 42 H HA 0.250 4.824 4.556 0.030 0.000 0.268 42 H C -1.300 173.471 175.328 -0.929 0.000 1.113 42 H CA -0.631 54.673 56.048 -1.240 0.000 1.479 42 H CB 0.837 29.545 29.762 -1.756 0.000 1.493 42 H HN 0.612 nan 8.280 nan 0.000 0.486 43 L N 6.590 127.381 121.223 -0.720 0.000 2.280 43 L HA 0.249 4.607 4.340 0.031 0.000 0.287 43 L C -0.195 176.346 176.870 -0.548 0.000 1.023 43 L CA -0.140 54.433 54.840 -0.445 0.000 0.819 43 L CB 1.190 43.059 42.059 -0.317 0.000 1.212 43 L HN 0.725 nan 8.230 nan 0.000 0.420 44 T N 0.274 114.549 114.554 -0.464 0.000 2.888 44 T HA 0.307 4.676 4.350 0.031 0.000 0.288 44 T C 0.768 175.355 174.700 -0.189 0.000 1.063 44 T CA -0.517 61.372 62.100 -0.352 0.000 1.010 44 T CB 1.029 69.671 68.868 -0.377 0.000 1.214 44 T HN 0.414 nan 8.240 nan 0.000 0.533 45 N N 0.406 119.017 118.700 -0.149 0.000 2.205 45 N HA -0.130 4.628 4.740 0.031 0.000 0.186 45 N C 1.077 176.562 175.510 -0.043 0.000 1.015 45 N CA 1.618 54.616 53.050 -0.086 0.000 0.862 45 N CB -0.676 37.754 38.487 -0.095 0.000 0.986 45 N HN 0.606 nan 8.380 nan 0.000 0.429 46 D N -1.123 119.238 120.400 -0.064 0.000 2.149 46 D HA -0.071 4.587 4.640 0.031 0.000 0.201 46 D C 1.606 177.898 176.300 -0.013 0.000 0.972 46 D CA 1.655 55.633 54.000 -0.036 0.000 0.835 46 D CB -0.514 40.255 40.800 -0.051 0.000 0.966 46 D HN 0.549 nan 8.370 nan 0.000 0.476 47 T N -1.324 113.206 114.554 -0.039 0.000 3.129 47 T HA 0.015 4.383 4.350 0.031 0.000 0.251 47 T C 1.835 176.638 174.700 0.172 0.000 1.117 47 T CA -0.059 62.073 62.100 0.055 0.000 1.034 47 T CB -0.120 68.736 68.868 -0.021 0.000 0.968 47 T HN -0.025 nan 8.240 nan 0.000 0.526 48 L N 2.136 123.424 121.223 0.108 0.000 2.083 48 L HA 0.246 4.604 4.340 0.031 0.000 0.209 48 L C 2.511 179.504 176.870 0.205 0.000 1.083 48 L CA 1.994 56.936 54.840 0.169 0.000 0.752 48 L CB -1.159 40.983 42.059 0.138 0.000 0.899 48 L HN 0.353 nan 8.230 nan 0.000 0.433 49 G N -1.057 107.825 108.800 0.137 0.000 2.421 49 G HA2 -0.257 3.721 3.960 0.031 0.000 0.216 49 G HA3 -0.257 3.721 3.960 0.031 0.000 0.216 49 G C 1.610 176.564 174.900 0.090 0.000 1.171 49 G CA 0.826 45.990 45.100 0.107 0.000 0.775 49 G HN 0.630 nan 8.290 nan 0.000 0.543 50 A N 0.400 123.283 122.820 0.104 0.000 1.902 50 A HA 0.031 4.370 4.320 0.031 0.000 0.217 50 A C 2.186 179.789 177.584 0.031 0.000 1.181 50 A CA 1.641 53.725 52.037 0.077 0.000 0.623 50 A CB -0.618 18.458 19.000 0.127 0.000 0.818 50 A HN 0.403 nan 8.150 nan 0.000 0.443 51 F N 0.351 120.266 119.950 -0.058 0.000 2.095 51 F HA -0.224 4.320 4.527 0.027 0.000 0.298 51 F C 2.332 178.062 175.800 -0.117 0.000 1.104 51 F CA 2.245 60.109 58.000 -0.227 0.000 1.232 51 F CB -0.261 38.615 39.000 -0.206 0.000 0.987 51 F HN 0.164 nan 8.300 nan 0.000 0.475 52 M N -0.430 119.205 119.600 0.058 0.000 2.175 52 M HA -0.173 4.325 4.480 0.031 0.000 0.264 52 M C 2.238 178.409 176.300 -0.215 0.000 1.063 52 M CA 1.545 56.840 55.300 -0.008 0.000 1.119 52 M CB -0.433 32.245 32.600 0.131 0.000 1.377 52 M HN 0.049 nan 8.290 nan 0.000 0.415 53 R N 0.286 120.692 120.500 -0.156 0.000 2.115 53 R HA -0.114 4.244 4.340 0.031 0.000 0.230 53 R C 0.960 177.128 176.300 -0.220 0.000 1.111 53 R CA 1.051 57.050 56.100 -0.168 0.000 0.976 53 R CB -0.209 30.033 30.300 -0.097 0.000 0.870 53 R HN 0.392 nan 8.270 nan 0.000 0.445 54 D N -0.587 119.644 120.400 -0.282 0.000 2.367 54 D HA 0.060 4.718 4.640 0.031 0.000 0.207 54 D C -0.145 175.918 176.300 -0.396 0.000 1.034 54 D CA 0.528 54.344 54.000 -0.306 0.000 0.861 54 D CB 0.267 40.889 40.800 -0.296 0.000 0.943 54 D HN 0.079 nan 8.370 nan 0.000 0.515 55 N N 1.802 120.197 118.700 -0.508 0.000 2.549 55 N HA 0.097 4.855 4.740 0.031 0.000 0.281 55 N C -1.036 174.282 175.510 -0.321 0.000 1.084 55 N CA -0.432 52.337 53.050 -0.469 0.000 0.862 55 N CB 2.196 40.166 38.487 -0.863 0.000 1.333 55 N HN -0.138 nan 8.380 nan 0.000 0.523 56 D N 0.722 120.960 120.400 -0.270 0.000 2.378 56 D HA 0.020 4.679 4.640 0.031 0.000 0.238 56 D C 1.250 177.398 176.300 -0.253 0.000 1.180 56 D CA 0.084 53.880 54.000 -0.340 0.000 0.895 56 D CB 0.764 41.443 40.800 -0.203 0.000 1.192 56 D HN 0.328 nan 8.370 nan 0.000 0.438 57 F N 0.465 120.241 119.950 -0.290 0.000 2.408 57 F HA -0.103 4.441 4.527 0.030 0.000 0.300 57 F C 1.842 177.573 175.800 -0.115 0.000 1.090 57 F CA 0.661 58.393 58.000 -0.446 0.000 1.427 57 F CB -0.560 38.178 39.000 -0.437 0.000 1.070 57 F HN 0.284 nan 8.300 nan 0.000 0.549 58 D N -2.015 118.450 120.400 0.108 0.000 2.328 58 D HA -0.023 4.636 4.640 0.031 0.000 0.226 58 D C 0.292 176.661 176.300 0.116 0.000 1.066 58 D CA 0.219 54.279 54.000 0.099 0.000 0.861 58 D CB -1.162 39.669 40.800 0.052 0.000 0.912 58 D HN -0.033 nan 8.370 nan 0.000 0.521 59 T N 2.702 117.350 114.554 0.156 0.000 2.761 59 T HA 0.303 4.671 4.350 0.031 0.000 0.296 59 T C -2.491 172.321 174.700 0.186 0.000 0.934 59 T CA -1.103 61.079 62.100 0.137 0.000 1.091 59 T CB 1.348 70.277 68.868 0.101 0.000 0.896 59 T HN 0.016 nan 8.240 nan 0.000 0.515 60 P HA 0.262 nan 4.420 nan 0.000 0.271 60 P C -1.009 176.406 177.300 0.191 0.000 1.220 60 P CA -0.302 62.915 63.100 0.195 0.000 0.768 60 P CB 0.527 32.378 31.700 0.252 0.000 0.848 61 V N 5.206 125.222 119.914 0.170 0.000 2.487 61 V HA 0.418 4.556 4.120 0.031 0.000 0.298 61 V C 0.049 176.248 176.094 0.175 0.000 1.028 61 V CA -0.405 61.967 62.300 0.120 0.000 0.860 61 V CB 1.540 33.352 31.823 -0.019 0.000 0.991 61 V HN 0.476 nan 8.190 nan 0.000 0.427 62 M N 4.784 124.483 119.600 0.164 0.000 2.205 62 M HA 0.594 5.092 4.480 0.031 0.000 0.344 62 M C -0.996 175.332 176.300 0.046 0.000 1.085 62 M CA -0.724 54.681 55.300 0.175 0.000 1.001 62 M CB 2.045 34.728 32.600 0.139 0.000 1.626 62 M HN 0.352 nan 8.290 nan 0.000 0.442 63 V N 4.264 124.195 119.914 0.027 0.000 2.370 63 V HA 0.516 4.654 4.120 0.031 0.000 0.283 63 V C -0.161 175.923 176.094 -0.017 0.000 1.023 63 V CA -0.497 61.776 62.300 -0.045 0.000 0.857 63 V CB 1.524 33.285 31.823 -0.102 0.000 0.985 63 V HN 0.949 nan 8.190 nan 0.000 0.443 67 H N -1.151 118.075 119.070 0.260 0.000 3.650 67 H HA 0.494 5.068 4.556 0.029 0.000 0.260 67 H C 1.421 176.833 175.328 0.140 0.000 1.194 67 H CA 0.411 56.568 56.048 0.181 0.000 1.135 67 H CB 1.827 31.683 29.762 0.157 0.000 1.612 67 H HN 0.413 nan 8.280 nan 0.000 0.703 68 G N 0.747 109.672 108.800 0.209 0.000 2.163 68 G HA2 -0.283 3.695 3.960 0.031 0.000 0.213 68 G HA3 -0.283 3.695 3.960 0.031 0.000 0.213 68 G C 0.704 175.693 174.900 0.149 0.000 0.991 68 G CA 0.444 45.642 45.100 0.163 0.000 0.653 68 G HN 0.320 nan 8.290 nan 0.000 0.518 69 N N 0.836 119.635 118.700 0.165 0.000 2.413 69 N HA 0.010 4.769 4.740 0.031 0.000 0.193 69 N C 2.541 178.109 175.510 0.098 0.000 1.043 69 N CA 1.668 54.799 53.050 0.135 0.000 0.910 69 N CB -0.623 37.953 38.487 0.147 0.000 1.111 69 N HN 0.596 nan 8.380 nan 0.000 0.452 70 S N 0.997 116.759 115.700 0.104 0.000 2.447 70 S HA -0.070 4.419 4.470 0.031 0.000 0.233 70 S C 1.987 176.582 174.600 -0.007 0.000 1.006 70 S CA 1.158 59.391 58.200 0.056 0.000 0.957 70 S CB -0.524 62.727 63.200 0.084 0.000 0.773 70 S HN 0.350 nan 8.310 nan 0.000 0.507 71 S N 2.266 117.959 115.700 -0.012 0.000 2.442 71 S HA -0.061 4.427 4.470 0.031 0.000 0.236 71 S C 1.670 176.165 174.600 -0.175 0.000 1.007 71 S CA 0.771 58.926 58.200 -0.076 0.000 0.965 71 S CB -0.451 62.726 63.200 -0.038 0.000 0.773 71 S HN 0.617 nan 8.310 nan 0.000 0.504 72 K N 1.360 121.685 120.400 -0.126 0.000 2.001 72 K HA 0.021 4.359 4.320 0.031 0.000 0.208 72 K C 2.530 178.953 176.600 -0.295 0.000 1.048 72 K CA 1.228 57.365 56.287 -0.250 0.000 0.932 72 K CB -0.862 31.694 32.500 0.093 0.000 0.715 72 K HN 0.495 nan 8.250 nan 0.000 0.437 73 G N 1.090 109.834 108.800 -0.093 0.000 2.422 73 G HA2 -0.240 3.738 3.960 0.031 0.000 0.218 73 G HA3 -0.240 3.738 3.960 0.031 0.000 0.218 73 G C 1.626 176.488 174.900 -0.062 0.000 1.146 73 G CA 0.922 45.998 45.100 -0.041 0.000 0.769 73 G HN 0.350 nan 8.290 nan 0.000 0.547 74 A N 1.146 123.903 122.820 -0.105 0.000 1.930 74 A HA 0.333 4.672 4.320 0.031 0.000 0.217 74 A C 2.807 180.332 177.584 -0.098 0.000 1.175 74 A CA 2.051 54.041 52.037 -0.078 0.000 0.627 74 A CB -0.730 18.201 19.000 -0.115 0.000 0.815 74 A HN 0.718 nan 8.150 nan 0.000 0.443 75 A N -0.827 121.819 122.820 -0.290 0.000 1.883 75 A HA -0.224 4.115 4.320 0.031 0.000 0.217 75 A C 2.157 179.598 177.584 -0.239 0.000 1.186 75 A CA 2.158 53.964 52.037 -0.385 0.000 0.624 75 A CB -0.557 17.938 19.000 -0.841 0.000 0.822 75 A HN 0.526 nan 8.150 nan 0.000 0.444 76 Q N -1.548 118.108 119.800 -0.240 0.000 2.084 76 Q HA -0.204 4.154 4.340 0.031 0.000 0.202 76 Q C 1.816 177.863 176.000 0.078 0.000 0.978 76 Q CA 2.187 58.027 55.803 0.061 0.000 0.844 76 Q CB -0.621 28.213 28.738 0.160 0.000 0.898 76 Q HN 0.736 nan 8.270 nan 0.000 0.426 77 Y N 0.055 120.336 120.300 -0.032 0.000 2.128 77 Y HA -0.215 4.353 4.550 0.030 0.000 0.284 77 Y C 1.625 177.543 175.900 0.030 0.000 1.154 77 Y CA 1.800 59.897 58.100 -0.005 0.000 1.149 77 Y CB -0.213 38.231 38.460 -0.027 0.000 0.976 77 Y HN 0.148 nan 8.280 nan 0.000 0.505 78 L N -0.625 120.602 121.223 0.007 0.000 2.046 78 L HA -0.266 4.092 4.340 0.031 0.000 0.208 78 L C 2.489 179.418 176.870 0.098 0.000 1.077 78 L CA 1.289 56.154 54.840 0.042 0.000 0.747 78 L CB -0.711 41.344 42.059 -0.006 0.000 0.896 78 L HN 0.301 nan 8.230 nan 0.000 0.432 79 L N -0.669 120.585 121.223 0.052 0.000 2.042 79 L HA -0.279 4.079 4.340 0.031 0.000 0.210 79 L C 2.687 179.517 176.870 -0.067 0.000 1.076 79 L CA 1.462 56.324 54.840 0.036 0.000 0.749 79 L CB -0.535 41.564 42.059 0.067 0.000 0.893 79 L HN 0.357 nan 8.230 nan 0.000 0.432 80 Q N -0.706 119.031 119.800 -0.105 0.000 2.226 80 Q HA -0.211 4.148 4.340 0.031 0.000 0.204 80 Q C 2.114 177.972 176.000 -0.237 0.000 0.975 80 Q CA 0.992 56.700 55.803 -0.158 0.000 0.866 80 Q CB -0.010 28.642 28.738 -0.144 0.000 0.915 80 Q HN 0.464 nan 8.270 nan 0.000 0.440 81 Q N -1.265 118.366 119.800 -0.282 0.000 2.435 81 Q HA 0.039 4.397 4.340 0.031 0.000 0.207 81 Q C 1.305 177.033 176.000 -0.453 0.000 0.956 81 Q CA 1.173 56.825 55.803 -0.252 0.000 0.917 81 Q CB 0.800 29.472 28.738 -0.110 0.000 0.997 81 Q HN 0.541 nan 8.270 nan 0.000 0.497 82 G N -1.205 107.260 108.800 -0.558 0.000 2.318 82 G HA2 -0.197 3.781 3.960 0.031 0.000 0.172 82 G HA3 -0.197 3.781 3.960 0.031 0.000 0.172 82 G C -0.410 174.002 174.900 -0.814 0.000 1.002 82 G CA -0.653 43.800 45.100 -1.078 0.000 0.697 82 G HN 0.214 nan 8.290 nan 0.000 0.483 83 Y N 1.796 122.004 120.300 -0.153 0.000 2.511 83 Y HA 0.349 4.915 4.550 0.026 0.000 0.332 83 Y C 1.356 177.245 175.900 -0.019 0.000 1.177 83 Y CA 0.586 58.729 58.100 0.071 0.000 1.422 83 Y CB 0.741 39.288 38.460 0.145 0.000 1.271 83 Y HN 0.017 nan 8.280 nan 0.000 0.550 84 D N 1.296 121.767 120.400 0.118 0.000 2.355 84 D HA 0.074 4.732 4.640 0.031 0.000 0.206 84 D C -0.579 175.742 176.300 0.035 0.000 1.010 84 D CA 0.762 54.789 54.000 0.045 0.000 0.875 84 D CB 0.662 41.475 40.800 0.022 0.000 0.966 84 D HN 0.181 nan 8.370 nan 0.000 0.512 85 V N 2.041 121.989 119.914 0.055 0.000 2.385 85 V HA 0.302 4.440 4.120 0.031 0.000 0.277 85 V C -0.364 175.636 176.094 -0.156 0.000 1.012 85 V CA -0.577 61.678 62.300 -0.075 0.000 0.832 85 V CB 2.053 33.881 31.823 0.008 0.000 1.028 85 V HN -0.259 nan 8.190 nan 0.000 0.436 86 V N 4.875 124.618 119.914 -0.286 0.000 2.709 86 V HA 0.623 4.761 4.120 0.031 0.000 0.308 86 V C -1.221 174.682 176.094 -0.319 0.000 1.062 86 V CA -0.872 61.305 62.300 -0.206 0.000 0.901 86 V CB 2.224 34.028 31.823 -0.033 0.000 1.003 86 V HN 0.681 nan 8.190 nan 0.000 0.425 87 Y N 1.073 121.446 120.300 0.121 0.000 2.524 87 Y HA 0.699 5.246 4.550 -0.005 0.000 0.344 87 Y C 0.412 176.359 175.900 0.079 0.000 1.012 87 Y CA -0.782 57.413 58.100 0.158 0.000 1.068 87 Y CB 2.264 40.799 38.460 0.126 0.000 1.249 87 Y HN 0.562 nan 8.280 nan 0.000 0.468 88 S N 2.327 118.201 115.700 0.290 0.000 2.454 88 S HA 0.613 5.101 4.470 0.031 0.000 0.306 88 S C -0.911 173.806 174.600 0.195 0.000 1.100 88 S CA -0.586 57.702 58.200 0.147 0.000 1.087 88 S CB 0.121 63.380 63.200 0.098 0.000 1.019 88 S HN 0.554 nan 8.310 nan 0.000 0.480 89 I N 4.497 125.155 120.570 0.146 0.000 2.291 89 I HA 0.196 4.384 4.170 0.031 0.000 0.292 89 I C -0.134 176.076 176.117 0.155 0.000 1.064 89 I CA -0.654 60.740 61.300 0.158 0.000 1.269 89 I CB 0.627 38.721 38.000 0.156 0.000 1.418 89 I HN 0.539 nan 8.210 nan 0.000 0.485 90 D N 5.466 125.960 120.400 0.156 0.000 2.488 90 D HA 0.130 4.789 4.640 0.031 0.000 0.238 90 D C 1.212 177.598 176.300 0.144 0.000 1.138 90 D CA 1.241 55.328 54.000 0.144 0.000 0.873 90 D CB 1.230 42.105 40.800 0.126 0.000 1.183 90 D HN 0.901 nan 8.370 nan 0.000 0.458 91 G N 1.467 110.357 108.800 0.150 0.000 2.253 91 G HA2 -0.165 3.813 3.960 0.031 0.000 0.251 91 G HA3 -0.165 3.813 3.960 0.031 0.000 0.251 91 G C 0.875 175.876 174.900 0.169 0.000 0.998 91 G CA 0.323 45.517 45.100 0.157 0.000 0.621 91 G HN 1.261 nan 8.290 nan 0.000 0.524 92 G N -0.632 108.265 108.800 0.162 0.000 2.601 92 G HA2 -0.055 3.923 3.960 0.031 0.000 0.261 92 G HA3 -0.055 3.923 3.960 0.031 0.000 0.261 92 G C 0.702 175.712 174.900 0.184 0.000 1.289 92 G CA 0.782 45.970 45.100 0.147 0.000 0.920 92 G HN 1.501 nan 8.290 nan 0.000 0.571 93 F N 1.507 121.478 119.950 0.035 0.000 2.216 93 F HA -0.015 4.529 4.527 0.029 0.000 0.300 93 F C 2.716 178.596 175.800 0.134 0.000 1.085 93 F CA 2.547 60.597 58.000 0.084 0.000 1.326 93 F CB -0.060 38.938 39.000 -0.003 0.000 1.027 93 F HN 0.466 nan 8.300 nan 0.000 0.497 94 E N 0.669 120.851 120.200 -0.030 0.000 2.058 94 E HA -0.239 4.129 4.350 0.031 0.000 0.194 94 E C 2.451 178.984 176.600 -0.112 0.000 0.997 94 E CA 1.382 57.735 56.400 -0.078 0.000 0.801 94 E CB -1.011 28.745 29.700 0.092 0.000 0.746 94 E HN 0.493 nan 8.360 nan 0.000 0.450 95 A N 1.415 124.228 122.820 -0.012 0.000 1.930 95 A HA -0.154 4.184 4.320 0.031 0.000 0.217 95 A C 2.040 179.592 177.584 -0.054 0.000 1.175 95 A CA 1.115 53.141 52.037 -0.018 0.000 0.627 95 A CB -0.987 18.046 19.000 0.055 0.000 0.815 95 A HN 0.478 nan 8.150 nan 0.000 0.443 96 W N 0.715 121.922 121.300 -0.155 0.000 2.354 96 W HA -0.189 4.486 4.660 0.025 0.000 0.315 96 W C 2.133 178.528 176.519 -0.207 0.000 1.206 96 W CA 2.241 59.538 57.345 -0.079 0.000 1.290 96 W CB -0.371 29.079 29.460 -0.018 0.000 1.152 96 W HN 0.487 nan 8.180 nan 0.000 0.489 97 Q N 1.158 120.745 119.800 -0.355 0.000 2.170 97 Q HA -0.242 4.117 4.340 0.031 0.000 0.203 97 Q C 2.384 178.213 176.000 -0.284 0.000 0.976 97 Q CA 1.752 57.332 55.803 -0.371 0.000 0.858 97 Q CB -0.527 27.836 28.738 -0.626 0.000 0.907 97 Q HN 0.387 nan 8.270 nan 0.000 0.433 98 R N -0.264 120.069 120.500 -0.279 0.000 2.075 98 R HA -0.097 4.261 4.340 0.031 0.000 0.232 98 R C 2.172 178.257 176.300 -0.359 0.000 1.126 98 R CA 1.500 57.453 56.100 -0.244 0.000 0.963 98 R CB 0.078 30.266 30.300 -0.186 0.000 0.858 98 R HN 0.337 nan 8.270 nan 0.000 0.435 99 Q N -1.156 118.315 119.800 -0.548 0.000 2.212 99 Q HA -0.024 4.335 4.340 0.031 0.000 0.199 99 Q C -0.068 175.179 176.000 -1.256 0.000 0.950 99 Q CA 0.744 55.991 55.803 -0.926 0.000 0.863 99 Q CB 0.518 28.564 28.738 -1.153 0.000 0.944 99 Q HN 0.253 nan 8.270 nan 0.000 0.465 100 F N 0.258 119.867 119.950 -0.568 0.000 2.597 100 F HA 0.282 4.825 4.527 0.027 0.000 0.336 100 F C -1.838 173.768 175.800 -0.323 0.000 1.432 100 F CA -2.286 55.369 58.000 -0.575 0.000 1.120 100 F CB 0.974 39.373 39.000 -1.002 0.000 1.253 100 F HN -0.052 nan 8.300 nan 0.000 0.546 101 P HA -0.145 nan 4.420 nan 0.000 0.220 101 P C 1.379 178.712 177.300 0.055 0.000 1.148 101 P CA 1.208 64.293 63.100 -0.026 0.000 0.803 101 P CB 0.323 31.995 31.700 -0.047 0.000 0.782 102 A N -0.056 122.799 122.820 0.058 0.000 2.238 102 A HA -0.029 4.309 4.320 0.031 0.000 0.208 102 A C 1.242 178.899 177.584 0.122 0.000 1.177 102 A CA 0.502 52.589 52.037 0.085 0.000 0.804 102 A CB -0.694 18.346 19.000 0.067 0.000 0.823 102 A HN 0.202 nan 8.150 nan 0.000 0.482 103 E N 0.238 120.545 120.200 0.179 0.000 2.830 103 E HA 0.331 4.700 4.350 0.031 0.000 0.225 103 E C -1.306 175.507 176.600 0.355 0.000 1.109 103 E CA -0.186 56.378 56.400 0.274 0.000 1.392 103 E CB 0.829 30.751 29.700 0.370 0.000 1.349 103 E HN 0.195 nan 8.360 nan 0.000 0.433 104 V N 1.108 121.109 119.914 0.146 0.000 2.540 104 V HA 0.680 4.818 4.120 0.031 0.000 0.302 104 V C -0.095 175.766 176.094 -0.387 0.000 1.035 104 V CA -0.804 61.465 62.300 -0.051 0.000 0.873 104 V CB 1.662 33.492 31.823 0.012 0.000 0.992 104 V HN 0.356 nan 8.190 nan 0.000 0.428 105 A N 3.966 126.334 122.820 -0.752 0.000 2.354 105 A HA 0.963 5.301 4.320 0.031 0.000 0.321 105 A C -1.658 175.095 177.584 -1.384 0.000 1.125 105 A CA -0.492 51.036 52.037 -0.849 0.000 0.799 105 A CB 1.325 19.982 19.000 -0.572 0.000 1.293 105 A HN 0.697 nan 8.150 nan 0.000 0.452 106 Y N -0.098 119.982 120.300 -0.366 0.000 2.562 106 Y HA 0.646 5.216 4.550 0.032 0.000 0.343 106 Y C 0.948 176.804 175.900 -0.073 0.000 1.025 106 Y CA 0.158 58.119 58.100 -0.231 0.000 1.082 106 Y CB 1.897 40.286 38.460 -0.119 0.000 1.264 106 Y HN 1.648 nan 8.280 nan 0.000 0.478 107 G N 0.348 109.226 108.800 0.130 0.000 2.741 107 G HA2 0.168 4.147 3.960 0.031 0.000 0.222 107 G HA3 0.168 4.147 3.960 0.031 0.000 0.222 107 G C -0.277 174.730 174.900 0.178 0.000 1.364 107 G CA -0.612 44.564 45.100 0.127 0.000 0.866 107 G HN 1.117 nan 8.290 nan 0.000 0.555 108 A N 0.000 122.913 122.820 0.155 0.000 2.254 108 A HA 0.000 4.338 4.320 0.031 0.000 0.244 108 A CA 0.000 52.148 52.037 0.185 0.000 0.836 108 A CB 0.000 19.039 19.000 0.065 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486