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 1q94_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.285 176.300 -0.024 0.000 1.140 0 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 0 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 1 I N 3.186 123.708 120.570 -0.080 0.000 2.185 1 I HA -0.200 3.970 4.170 0.000 0.000 0.246 1 I C 0.312 176.434 176.117 0.008 0.000 1.088 1 I CA 1.945 63.191 61.300 -0.090 0.000 1.347 1 I CB -0.534 37.310 38.000 -0.260 0.000 1.041 1 I HN 0.543 nan 8.210 nan 0.000 0.415 2 Q N 1.864 121.710 119.800 0.077 0.000 2.367 2 Q HA -0.251 4.089 4.340 0.000 0.000 0.324 2 Q C -0.070 176.038 176.000 0.181 0.000 1.239 2 Q CA 0.892 56.795 55.803 0.167 0.000 0.995 2 Q CB -1.046 27.759 28.738 0.113 0.000 1.093 2 Q HN 0.547 nan 8.270 nan 0.000 0.296 3 R N 0.755 121.406 120.500 0.252 0.000 2.514 3 R HA 0.421 4.761 4.340 0.000 0.000 0.301 3 R C -0.101 176.323 176.300 0.207 0.000 0.962 3 R CA -0.524 55.695 56.100 0.198 0.000 0.882 3 R CB 1.298 31.699 30.300 0.169 0.000 1.143 3 R HN 0.164 nan 8.270 nan 0.000 0.452 4 T N 5.098 119.736 114.554 0.140 0.000 2.869 4 T HA 0.197 4.547 4.350 0.000 0.000 0.295 4 T C -2.118 172.621 174.700 0.065 0.000 0.987 4 T CA -1.137 61.014 62.100 0.085 0.000 1.109 4 T CB 0.980 69.894 68.868 0.077 0.000 0.932 4 T HN 0.373 nan 8.240 nan 0.000 0.518 5 P HA 0.245 nan 4.420 nan 0.000 0.276 5 P C -0.609 176.702 177.300 0.019 0.000 1.230 5 P CA -0.518 62.588 63.100 0.010 0.000 0.776 5 P CB 0.870 32.384 31.700 -0.309 0.000 0.888 6 K N 2.970 123.412 120.400 0.069 0.000 2.174 6 K HA 0.501 4.821 4.320 0.000 0.000 0.275 6 K C 0.038 176.666 176.600 0.048 0.000 1.015 6 K CA -0.567 55.757 56.287 0.062 0.000 0.933 6 K CB 0.663 33.212 32.500 0.082 0.000 1.025 6 K HN 0.467 nan 8.250 nan 0.000 0.463 7 I N 2.186 122.794 120.570 0.063 0.000 2.509 7 I HA 0.256 4.426 4.170 0.000 0.000 0.293 7 I C -0.634 175.576 176.117 0.154 0.000 1.020 7 I CA -0.771 60.579 61.300 0.083 0.000 1.088 7 I CB 2.048 40.073 38.000 0.041 0.000 1.267 7 I HN 0.402 nan 8.210 nan 0.000 0.430 8 Q N 4.922 124.867 119.800 0.243 0.000 2.263 8 Q HA 0.521 4.861 4.340 0.000 0.000 0.266 8 Q C -1.547 174.703 176.000 0.417 0.000 1.002 8 Q CA -0.721 55.278 55.803 0.326 0.000 0.790 8 Q CB 3.423 32.383 28.738 0.370 0.000 1.272 8 Q HN 0.426 nan 8.270 nan 0.000 0.435 9 V N 3.589 123.726 119.914 0.372 0.000 2.384 9 V HA 0.612 4.732 4.120 0.000 0.000 0.287 9 V C -0.898 175.485 176.094 0.483 0.000 1.020 9 V CA -0.671 61.806 62.300 0.295 0.000 0.850 9 V CB -0.135 31.830 31.823 0.237 0.000 0.987 9 V HN 0.714 nan 8.190 nan 0.000 0.436 10 Y N 1.701 122.073 120.300 0.120 0.000 2.670 10 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 10 Y C -0.165 175.702 175.900 -0.055 0.000 1.185 10 Y CA -1.389 56.816 58.100 0.176 0.000 1.053 10 Y CB 1.028 39.599 38.460 0.184 0.000 1.298 10 Y HN 0.533 nan 8.280 nan 0.000 0.459 11 S N 1.050 116.888 115.700 0.230 0.000 2.585 11 S HA 0.396 4.866 4.470 0.000 0.000 0.277 11 S C 0.863 175.577 174.600 0.189 0.000 1.241 11 S CA -0.504 57.756 58.200 0.101 0.000 1.041 11 S CB 2.063 65.419 63.200 0.259 0.000 0.987 11 S HN 1.037 nan 8.310 nan 0.000 0.512 12 R N 0.983 121.507 120.500 0.040 0.000 2.066 12 R HA -0.066 4.274 4.340 0.000 0.000 0.232 12 R C 0.043 176.267 176.300 -0.126 0.000 1.131 12 R CA 1.164 57.194 56.100 -0.116 0.000 0.955 12 R CB -0.234 29.817 30.300 -0.414 0.000 0.851 12 R HN 0.797 nan 8.270 nan 0.000 0.432 13 H N -0.207 118.941 119.070 0.131 0.000 2.595 13 H HA 0.371 4.927 4.556 0.000 0.000 0.346 13 H C -2.279 173.125 175.328 0.127 0.000 1.181 13 H CA -3.054 53.053 56.048 0.098 0.000 1.242 13 H CB 0.865 30.666 29.762 0.066 0.000 1.652 13 H HN 0.064 nan 8.280 nan 0.000 0.548 14 P HA 0.024 nan 4.420 nan 0.000 0.262 14 P C -0.362 177.054 177.300 0.194 0.000 1.182 14 P CA 0.133 63.347 63.100 0.191 0.000 0.761 14 P CB 0.302 32.078 31.700 0.125 0.000 0.795 15 A N 3.546 126.512 122.820 0.243 0.000 2.507 15 A HA 0.134 4.454 4.320 0.000 0.000 0.235 15 A C 0.275 177.936 177.584 0.128 0.000 1.070 15 A CA 0.528 52.707 52.037 0.238 0.000 0.768 15 A CB -0.132 19.121 19.000 0.422 0.000 1.011 15 A HN 0.610 nan 8.150 nan 0.000 0.502 16 E N 0.749 120.995 120.200 0.076 0.000 2.565 16 E HA 0.101 4.451 4.350 0.000 0.000 0.343 16 E C -1.455 175.155 176.600 0.016 0.000 0.968 16 E CA -0.599 55.825 56.400 0.042 0.000 0.773 16 E CB 0.442 30.159 29.700 0.028 0.000 1.513 16 E HN 0.781 nan 8.360 nan 0.000 0.384 17 N N 1.422 120.142 118.700 0.034 0.000 2.160 17 N HA 0.024 4.764 4.740 0.000 0.000 0.283 17 N C 0.982 176.497 175.510 0.008 0.000 1.363 17 N CA 1.815 54.883 53.050 0.030 0.000 0.848 17 N CB 0.297 38.808 38.487 0.040 0.000 1.127 17 N HN 0.841 nan 8.380 nan 0.000 0.493 18 G N 0.837 109.632 108.800 -0.008 0.000 2.176 18 G HA2 -0.273 3.687 3.960 0.000 0.000 0.232 18 G HA3 -0.273 3.687 3.960 0.000 0.000 0.232 18 G C -0.193 174.689 174.900 -0.029 0.000 0.986 18 G CA -0.264 44.829 45.100 -0.012 0.000 0.643 18 G HN 0.550 nan 8.290 nan 0.000 0.522 19 K N 0.867 121.236 120.400 -0.053 0.000 2.376 19 K HA 0.575 4.895 4.320 0.000 0.000 0.257 19 K C 0.238 176.780 176.600 -0.097 0.000 0.939 19 K CA -0.347 55.909 56.287 -0.052 0.000 0.809 19 K CB 1.899 34.383 32.500 -0.025 0.000 1.121 19 K HN 0.166 nan 8.250 nan 0.000 0.425 20 S N 2.589 118.251 115.700 -0.064 0.000 2.593 20 S HA -0.035 4.435 4.470 0.000 0.000 0.300 20 S C -0.095 174.485 174.600 -0.035 0.000 1.267 20 S CA 0.282 58.438 58.200 -0.073 0.000 1.065 20 S CB -0.041 63.156 63.200 -0.005 0.000 0.807 20 S HN 0.667 nan 8.310 nan 0.000 0.499 21 N N 2.053 120.673 118.700 -0.132 0.000 3.418 21 N HA 0.536 5.276 4.740 0.000 0.000 0.316 21 N C -2.085 173.485 175.510 0.099 0.000 1.601 21 N CA -0.595 52.470 53.050 0.026 0.000 0.805 21 N CB 0.777 39.123 38.487 -0.235 0.000 1.873 21 N HN 0.493 nan 8.380 nan 0.000 0.615 22 F N 0.945 120.946 119.950 0.086 0.000 2.539 22 F HA 0.482 5.009 4.527 0.000 0.000 0.318 22 F C -0.281 175.577 175.800 0.097 0.000 1.135 22 F CA -0.684 57.395 58.000 0.132 0.000 0.915 22 F CB 1.502 40.487 39.000 -0.024 0.000 1.176 22 F HN 0.213 nan 8.300 nan 0.000 0.440 23 L N 5.394 126.549 121.223 -0.113 0.000 2.275 23 L HA 0.529 4.869 4.340 0.000 0.000 0.288 23 L C -0.731 175.897 176.870 -0.403 0.000 1.046 23 L CA -0.108 54.303 54.840 -0.716 0.000 0.805 23 L CB 0.314 41.370 42.059 -1.671 0.000 1.193 23 L HN 0.459 nan 8.230 nan 0.000 0.426 24 N N 3.516 121.901 118.700 -0.525 0.000 2.384 24 N HA 0.466 5.206 4.740 0.000 0.000 0.301 24 N C -1.462 173.799 175.510 -0.414 0.000 1.133 24 N CA -0.355 52.389 53.050 -0.509 0.000 0.853 24 N CB 1.992 39.871 38.487 -1.012 0.000 1.241 24 N HN 0.616 nan 8.380 nan 0.000 0.502 25 c N 2.881 121.424 118.600 -0.095 0.000 2.660 25 c HA 0.352 4.923 4.570 0.000 0.000 0.336 25 c C -1.192 173.069 174.090 0.284 0.000 1.058 25 c CA -0.742 55.634 56.329 0.078 0.000 1.368 25 c CB -1.298 41.242 42.510 0.051 0.000 1.884 25 c HN 0.677 nan 8.230 nan 0.000 0.454 26 Y N 6.485 126.923 120.300 0.230 0.000 2.367 26 Y HA 0.561 5.111 4.550 0.000 0.000 0.342 26 Y C 0.036 176.090 175.900 0.258 0.000 0.979 26 Y CA -0.488 57.788 58.100 0.294 0.000 1.161 26 Y CB 1.167 39.847 38.460 0.368 0.000 1.155 26 Y HN 0.654 nan 8.280 nan 0.000 0.503 27 V N 3.941 123.847 119.914 -0.014 0.000 2.398 27 V HA 0.908 5.028 4.120 0.000 0.000 0.286 27 V C -0.417 175.705 176.094 0.047 0.000 1.026 27 V CA -0.231 62.041 62.300 -0.047 0.000 0.868 27 V CB 0.654 32.393 31.823 -0.140 0.000 0.982 27 V HN 0.806 nan 8.190 nan 0.000 0.443 28 S N 2.147 117.906 115.700 0.099 0.000 2.720 28 S HA 0.866 5.337 4.470 0.000 0.000 0.287 28 S C 0.775 175.557 174.600 0.304 0.000 1.168 28 S CA -0.126 58.194 58.200 0.200 0.000 0.832 28 S CB 1.156 64.278 63.200 -0.131 0.000 1.166 28 S HN 2.546 nan 8.310 nan 0.000 0.493 29 G N 0.273 109.165 108.800 0.154 0.000 2.187 29 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 29 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 29 G C -0.212 174.786 174.900 0.164 0.000 1.000 29 G CA 0.859 46.030 45.100 0.119 0.000 0.718 29 G HN 1.540 nan 8.290 nan 0.000 0.519 30 F N -0.896 119.097 119.950 0.071 0.000 2.470 30 F HA 0.906 5.433 4.527 0.000 0.000 0.329 30 F C 0.023 175.975 175.800 0.253 0.000 1.072 30 F CA -2.253 55.770 58.000 0.038 0.000 0.989 30 F CB 1.484 40.342 39.000 -0.236 0.000 1.193 30 F HN 0.176 nan 8.300 nan 0.000 0.481 31 H N 1.709 120.991 119.070 0.354 0.000 3.086 31 H HA 0.340 4.896 4.556 0.000 0.000 0.353 31 H C -3.051 172.555 175.328 0.464 0.000 1.134 31 H CA -1.656 54.627 56.048 0.391 0.000 1.248 31 H CB 3.132 32.989 29.762 0.159 0.000 1.878 31 H HN 0.497 nan 8.280 nan 0.000 0.527 32 P HA -0.015 nan 4.420 nan 0.000 0.275 32 P C 0.770 178.203 177.300 0.222 0.000 1.270 32 P CA 0.110 63.361 63.100 0.252 0.000 0.791 32 P CB 0.850 32.661 31.700 0.185 0.000 1.089 33 S N -1.617 113.983 115.700 -0.166 0.000 2.402 33 S HA -0.124 4.346 4.470 0.000 0.000 0.229 33 S C 0.233 174.834 174.600 0.001 0.000 1.021 33 S CA 0.544 58.474 58.200 -0.450 0.000 0.974 33 S CB -1.384 61.148 63.200 -1.114 0.000 0.800 33 S HN 0.411 nan 8.310 nan 0.000 0.484 34 D N 1.472 121.883 120.400 0.020 0.000 2.533 34 D HA 0.502 5.142 4.640 0.000 0.000 0.236 34 D C -0.360 176.026 176.300 0.144 0.000 1.137 34 D CA 0.697 54.716 54.000 0.032 0.000 0.867 34 D CB 0.384 41.165 40.800 -0.031 0.000 1.170 34 D HN 0.468 nan 8.370 nan 0.000 0.474 35 I N 0.224 120.839 120.570 0.075 0.000 2.882 35 I HA 0.193 4.363 4.170 0.000 0.000 0.298 35 I C -1.543 174.535 176.117 -0.065 0.000 1.462 35 I CA -0.666 60.654 61.300 0.033 0.000 1.000 35 I CB 1.721 39.646 38.000 -0.126 0.000 1.340 35 I HN 0.245 nan 8.210 nan 0.000 0.462 36 E N 5.140 125.265 120.200 -0.125 0.000 2.210 36 E HA 0.669 5.019 4.350 0.000 0.000 0.266 36 E C -1.612 174.796 176.600 -0.319 0.000 0.883 36 E CA -0.780 55.514 56.400 -0.178 0.000 0.761 36 E CB 2.929 32.559 29.700 -0.118 0.000 1.156 36 E HN 0.273 nan 8.360 nan 0.000 0.412 37 V N 3.397 123.009 119.914 -0.505 0.000 2.612 37 V HA 0.286 4.406 4.120 0.000 0.000 0.301 37 V C -1.009 174.762 176.094 -0.537 0.000 1.059 37 V CA -0.864 61.023 62.300 -0.687 0.000 0.886 37 V CB 2.056 33.064 31.823 -1.358 0.000 1.007 37 V HN 0.682 nan 8.190 nan 0.000 0.426 38 D N 4.142 124.357 120.400 -0.308 0.000 2.619 38 D HA 0.567 5.208 4.640 0.000 0.000 0.241 38 D C -0.873 175.343 176.300 -0.140 0.000 1.087 38 D CA -0.393 53.498 54.000 -0.182 0.000 0.851 38 D CB 3.226 43.953 40.800 -0.122 0.000 1.474 38 D HN 0.301 nan 8.370 nan 0.000 0.478 39 L N 2.328 123.492 121.223 -0.098 0.000 2.264 39 L HA 0.390 4.730 4.340 0.000 0.000 0.289 39 L C -0.119 176.718 176.870 -0.055 0.000 1.044 39 L CA -0.452 54.342 54.840 -0.078 0.000 0.807 39 L CB 0.910 42.917 42.059 -0.086 0.000 1.192 39 L HN 0.135 nan 8.230 nan 0.000 0.425 40 L N 3.934 125.133 121.223 -0.040 0.000 2.352 40 L HA 0.562 4.902 4.340 0.000 0.000 0.269 40 L C -0.129 176.689 176.870 -0.086 0.000 1.034 40 L CA -0.716 54.094 54.840 -0.051 0.000 0.806 40 L CB 1.657 43.688 42.059 -0.047 0.000 1.244 40 L HN 0.506 nan 8.230 nan 0.000 0.447 41 K N 2.362 122.664 120.400 -0.163 0.000 2.640 41 K HA 0.246 4.567 4.320 0.000 0.000 0.245 41 K C -0.702 175.746 176.600 -0.253 0.000 0.962 41 K CA -0.463 55.597 56.287 -0.377 0.000 0.896 41 K CB 0.619 32.914 32.500 -0.343 0.000 1.147 41 K HN 0.658 nan 8.250 nan 0.000 0.445 42 N N 2.986 121.543 118.700 -0.239 0.000 2.754 42 N HA -0.193 4.547 4.740 0.000 0.000 0.248 42 N C 0.449 175.909 175.510 -0.083 0.000 1.093 42 N CA 1.527 54.499 53.050 -0.130 0.000 0.699 42 N CB -1.296 37.122 38.487 -0.115 0.000 1.016 42 N HN 1.121 nan 8.380 nan 0.000 0.552 43 G N -0.854 107.901 108.800 -0.075 0.000 2.162 43 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 43 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 43 G C -0.310 174.559 174.900 -0.052 0.000 0.976 43 G CA 0.742 45.812 45.100 -0.051 0.000 0.655 43 G HN 0.595 nan 8.290 nan 0.000 0.533 44 E N 0.081 120.242 120.200 -0.065 0.000 2.234 44 E HA 0.448 4.798 4.350 0.000 0.000 0.266 44 E C 0.208 176.774 176.600 -0.056 0.000 0.877 44 E CA -1.069 55.298 56.400 -0.055 0.000 0.758 44 E CB 1.499 31.168 29.700 -0.050 0.000 1.170 44 E HN 0.271 nan 8.360 nan 0.000 0.415 45 R N 2.353 122.826 120.500 -0.046 0.000 2.504 45 R HA 0.042 4.383 4.340 0.000 0.000 0.291 45 R C 0.169 176.448 176.300 -0.035 0.000 0.974 45 R CA 0.429 56.503 56.100 -0.043 0.000 1.077 45 R CB 0.038 30.315 30.300 -0.039 0.000 0.926 45 R HN 0.427 nan 8.270 nan 0.000 0.407 46 I N 2.690 123.240 120.570 -0.033 0.000 2.581 46 I HA 0.012 4.182 4.170 0.000 0.000 0.288 46 I C 0.973 177.077 176.117 -0.022 0.000 1.047 46 I CA -0.272 61.016 61.300 -0.021 0.000 1.374 46 I CB 0.893 38.886 38.000 -0.011 0.000 1.423 46 I HN 0.574 nan 8.210 nan 0.000 0.549 47 E N 6.848 127.038 120.200 -0.017 0.000 2.290 47 E HA 0.178 4.528 4.350 0.000 0.000 0.277 47 E C -0.512 176.070 176.600 -0.029 0.000 1.035 47 E CA -0.811 55.578 56.400 -0.019 0.000 0.873 47 E CB 0.820 30.512 29.700 -0.013 0.000 1.029 47 E HN 0.565 nan 8.360 nan 0.000 0.419 48 K N 1.527 121.909 120.400 -0.031 0.000 6.320 48 K HA -0.118 4.203 4.320 0.000 0.000 0.744 48 K C -2.031 174.525 176.600 -0.073 0.000 1.766 48 K CA 0.223 56.482 56.287 -0.047 0.000 1.669 48 K CB -0.794 31.676 32.500 -0.050 0.000 2.014 48 K HN 0.427 nan 8.250 nan 0.000 0.322 49 V N 4.933 124.809 119.914 -0.064 0.000 2.447 49 V HA 0.285 4.405 4.120 0.000 0.000 0.292 49 V C 0.040 176.071 176.094 -0.105 0.000 1.021 49 V CA -0.644 61.608 62.300 -0.081 0.000 0.850 49 V CB 1.532 33.364 31.823 0.014 0.000 1.005 49 V HN 0.632 nan 8.190 nan 0.000 0.426 50 E N 3.271 123.252 120.200 -0.366 0.000 2.280 50 E HA 0.682 5.032 4.350 0.000 0.000 0.264 50 E C -0.902 175.455 176.600 -0.405 0.000 1.064 50 E CA -0.656 55.481 56.400 -0.438 0.000 0.900 50 E CB 1.585 30.923 29.700 -0.604 0.000 1.123 50 E HN 0.947 nan 8.360 nan 0.000 0.418 51 H N -2.517 116.367 119.070 -0.311 0.000 3.012 51 H HA 0.395 4.951 4.556 0.000 0.000 0.367 51 H C -0.744 174.529 175.328 -0.091 0.000 1.211 51 H CA -1.024 54.825 56.048 -0.332 0.000 1.139 51 H CB 0.812 29.960 29.762 -1.024 0.000 1.838 51 H HN 0.443 nan 8.280 nan 0.000 0.550 52 S N 0.730 116.493 115.700 0.104 0.000 2.633 52 S HA 0.149 4.620 4.470 0.000 0.000 0.257 52 S C -0.264 174.379 174.600 0.073 0.000 1.265 52 S CA -0.754 57.502 58.200 0.093 0.000 0.980 52 S CB 0.433 63.730 63.200 0.161 0.000 1.017 52 S HN 0.707 nan 8.310 nan 0.000 0.577 53 D N 0.807 121.234 120.400 0.046 0.000 2.256 53 D HA 0.223 4.863 4.640 0.000 0.000 0.250 53 D C -0.046 176.265 176.300 0.019 0.000 1.093 53 D CA -0.416 53.603 54.000 0.033 0.000 0.882 53 D CB 0.993 41.798 40.800 0.009 0.000 1.185 53 D HN 0.450 nan 8.370 nan 0.000 0.437 54 L N 2.358 123.592 121.223 0.018 0.000 2.667 54 L HA -0.016 4.324 4.340 0.000 0.000 0.278 54 L C 0.095 176.940 176.870 -0.041 0.000 1.217 54 L CA 1.063 55.890 54.840 -0.022 0.000 0.935 54 L CB -0.094 41.931 42.059 -0.057 0.000 1.193 54 L HN 0.249 nan 8.230 nan 0.000 0.493 55 S N 4.054 119.636 115.700 -0.196 0.000 2.732 55 S HA 0.920 5.390 4.470 0.000 0.000 0.293 55 S C -1.125 173.253 174.600 -0.370 0.000 1.159 55 S CA -0.342 57.646 58.200 -0.355 0.000 0.847 55 S CB 0.991 63.875 63.200 -0.527 0.000 1.169 55 S HN 0.627 nan 8.310 nan 0.000 0.501 56 F N -0.155 119.638 119.950 -0.261 0.000 2.693 56 F HA 0.791 5.318 4.527 0.000 0.000 0.309 56 F C -0.367 175.512 175.800 0.131 0.000 1.129 56 F CA -0.859 57.076 58.000 -0.108 0.000 0.948 56 F CB 0.701 39.553 39.000 -0.246 0.000 1.315 56 F HN 0.551 nan 8.300 nan 0.000 0.447 57 S N 0.392 116.324 115.700 0.386 0.000 2.745 57 S HA 0.383 4.853 4.470 0.000 0.000 0.292 57 S C 0.920 175.525 174.600 0.007 0.000 1.127 57 S CA -0.399 57.905 58.200 0.174 0.000 1.007 57 S CB 1.534 64.802 63.200 0.114 0.000 1.165 57 S HN 0.991 nan 8.310 nan 0.000 0.544 58 K N 0.921 121.245 120.400 -0.126 0.000 2.097 58 K HA -0.251 4.070 4.320 0.000 0.000 0.214 58 K C 1.228 177.536 176.600 -0.488 0.000 1.052 58 K CA 2.318 58.426 56.287 -0.298 0.000 0.932 58 K CB -0.661 31.729 32.500 -0.183 0.000 0.716 58 K HN 0.836 nan 8.250 nan 0.000 0.455 59 D N -1.886 118.361 120.400 -0.255 0.000 2.349 59 D HA -0.151 4.489 4.640 0.000 0.000 0.224 59 D C -0.140 176.146 176.300 -0.023 0.000 1.029 59 D CA 0.393 54.297 54.000 -0.160 0.000 0.879 59 D CB -0.539 40.247 40.800 -0.023 0.000 0.906 59 D HN 0.545 nan 8.370 nan 0.000 0.528 60 W N 0.305 121.571 121.300 -0.058 0.000 2.279 60 W HA -0.253 4.407 4.660 0.001 0.000 0.275 60 W C 0.118 176.409 176.519 -0.379 0.000 1.083 60 W CA 0.322 57.500 57.345 -0.279 0.000 0.504 60 W CB -2.628 26.630 29.460 -0.336 0.000 2.112 60 W HN 0.185 nan 8.180 nan 0.000 1.261 61 S N 0.306 115.986 115.700 -0.034 0.000 2.562 61 S HA 0.676 5.146 4.470 0.000 0.000 0.275 61 S C -0.188 174.249 174.600 -0.272 0.000 1.281 61 S CA -0.773 57.343 58.200 -0.140 0.000 1.045 61 S CB 0.937 64.131 63.200 -0.009 0.000 0.962 61 S HN 0.060 nan 8.310 nan 0.000 0.503 62 F N 2.208 121.929 119.950 -0.381 0.000 2.418 62 F HA 0.475 5.002 4.527 0.000 0.000 0.341 62 F C 0.325 175.715 175.800 -0.683 0.000 1.120 62 F CA -0.551 57.086 58.000 -0.605 0.000 1.232 62 F CB 0.490 38.937 39.000 -0.922 0.000 1.175 62 F HN 0.738 nan 8.300 nan 0.000 0.569 63 Y N 0.903 121.182 120.300 -0.036 0.000 2.524 63 Y HA 0.842 5.393 4.550 0.001 0.000 0.347 63 Y C -1.953 174.094 175.900 0.246 0.000 1.005 63 Y CA -1.920 56.227 58.100 0.078 0.000 1.025 63 Y CB 1.278 39.760 38.460 0.037 0.000 1.275 63 Y HN 0.525 nan 8.280 nan 0.000 0.460 64 L N 3.178 124.677 121.223 0.460 0.000 2.506 64 L HA 0.649 4.989 4.340 0.000 0.000 0.257 64 L C -2.148 174.994 176.870 0.453 0.000 0.964 64 L CA -0.726 54.357 54.840 0.406 0.000 0.836 64 L CB 2.497 44.799 42.059 0.406 0.000 1.384 64 L HN 0.844 nan 8.230 nan 0.000 0.410 65 L N 3.533 124.999 121.223 0.405 0.000 2.343 65 L HA 0.608 4.948 4.340 0.000 0.000 0.278 65 L C -1.649 175.432 176.870 0.351 0.000 0.996 65 L CA -0.025 55.085 54.840 0.450 0.000 0.831 65 L CB 1.131 43.434 42.059 0.407 0.000 1.232 65 L HN 0.460 nan 8.230 nan 0.000 0.413 66 Y N 5.245 125.727 120.300 0.303 0.000 2.361 66 Y HA 0.677 5.228 4.550 0.000 0.000 0.332 66 Y C -0.537 175.512 175.900 0.249 0.000 1.101 66 Y CA -0.166 58.068 58.100 0.224 0.000 1.137 66 Y CB 1.567 40.070 38.460 0.072 0.000 1.207 66 Y HN 0.592 nan 8.280 nan 0.000 0.463 67 Y N -1.263 119.123 120.300 0.143 0.000 2.641 67 Y HA 0.721 5.271 4.550 0.000 0.000 0.333 67 Y C -1.070 174.845 175.900 0.025 0.000 1.174 67 Y CA -1.303 56.822 58.100 0.042 0.000 1.057 67 Y CB 1.522 40.021 38.460 0.065 0.000 1.322 67 Y HN 0.571 nan 8.280 nan 0.000 0.457 68 T N 0.344 114.906 114.554 0.013 0.000 2.821 68 T HA 0.329 4.679 4.350 0.000 0.000 0.306 68 T C -1.896 172.676 174.700 -0.213 0.000 1.313 68 T CA -0.687 61.342 62.100 -0.119 0.000 1.012 68 T CB 1.885 70.670 68.868 -0.139 0.000 1.298 68 T HN 0.881 nan 8.240 nan 0.000 0.502 69 E N 1.838 121.821 120.200 -0.361 0.000 2.229 69 E HA 0.558 4.908 4.350 0.000 0.000 0.283 69 E C -0.960 175.575 176.600 -0.108 0.000 1.030 69 E CA -0.569 55.496 56.400 -0.557 0.000 0.836 69 E CB 0.421 29.734 29.700 -0.645 0.000 1.068 69 E HN 0.428 nan 8.360 nan 0.000 0.401 70 F N 0.466 120.199 119.950 -0.362 0.000 2.715 70 F HA 0.596 5.123 4.527 0.000 0.000 0.318 70 F C -1.276 174.407 175.800 -0.195 0.000 1.141 70 F CA -1.305 56.550 58.000 -0.241 0.000 0.950 70 F CB 1.410 40.216 39.000 -0.323 0.000 1.374 70 F HN 0.079 nan 8.300 nan 0.000 0.477 71 T N 3.389 117.724 114.554 -0.365 0.000 3.077 71 T HA 0.379 4.729 4.350 0.000 0.000 0.359 71 T C -2.781 171.749 174.700 -0.283 0.000 1.108 71 T CA -0.940 60.918 62.100 -0.403 0.000 1.170 71 T CB 0.861 69.646 68.868 -0.139 0.000 1.045 71 T HN 0.507 nan 8.240 nan 0.000 0.505 72 P HA 0.154 nan 4.420 nan 0.000 0.270 72 P C -0.253 177.111 177.300 0.108 0.000 1.216 72 P CA 0.123 63.219 63.100 -0.008 0.000 0.788 72 P CB 0.484 32.255 31.700 0.119 0.000 0.883 73 T N -4.159 110.524 114.554 0.216 0.000 2.894 73 T HA 0.203 4.553 4.350 0.000 0.000 0.309 73 T C 0.762 175.552 174.700 0.149 0.000 1.208 73 T CA -0.780 61.408 62.100 0.146 0.000 1.016 73 T CB 1.540 70.492 68.868 0.140 0.000 1.192 73 T HN 0.412 nan 8.240 nan 0.000 0.491 74 E N 0.043 120.299 120.200 0.092 0.000 2.333 74 E HA -0.172 4.178 4.350 0.000 0.000 0.200 74 E C 1.220 177.864 176.600 0.073 0.000 1.010 74 E CA 1.204 57.644 56.400 0.068 0.000 0.841 74 E CB 0.142 29.867 29.700 0.042 0.000 0.757 74 E HN 0.526 nan 8.360 nan 0.000 0.508 75 K N 0.018 120.475 120.400 0.096 0.000 2.313 75 K HA 0.072 4.392 4.320 0.000 0.000 0.215 75 K C -0.397 176.272 176.600 0.115 0.000 1.109 75 K CA 0.263 56.600 56.287 0.085 0.000 0.895 75 K CB 0.365 32.900 32.500 0.057 0.000 1.234 75 K HN -0.067 nan 8.250 nan 0.000 0.463 76 D N 2.207 122.687 120.400 0.133 0.000 2.844 76 D HA -0.108 4.532 4.640 0.000 0.000 0.217 76 D C -0.508 175.881 176.300 0.149 0.000 1.121 76 D CA 1.243 55.307 54.000 0.106 0.000 0.829 76 D CB 0.319 41.202 40.800 0.139 0.000 1.194 76 D HN 0.107 nan 8.370 nan 0.000 0.513 77 E N 0.727 120.925 120.200 -0.003 0.000 2.204 77 E HA 0.422 4.772 4.350 0.000 0.000 0.276 77 E C -0.941 175.608 176.600 -0.084 0.000 0.974 77 E CA -0.684 55.758 56.400 0.069 0.000 0.815 77 E CB 1.176 30.896 29.700 0.033 0.000 1.119 77 E HN 0.364 nan 8.360 nan 0.000 0.393 78 Y N 0.287 120.731 120.300 0.241 0.000 2.477 78 Y HA 0.662 5.213 4.550 0.000 0.000 0.347 78 Y C -0.090 175.903 175.900 0.155 0.000 0.981 78 Y CA -0.664 57.538 58.100 0.171 0.000 1.033 78 Y CB 2.337 40.891 38.460 0.156 0.000 1.245 78 Y HN 0.612 nan 8.280 nan 0.000 0.455 79 A N 0.787 123.717 122.820 0.183 0.000 2.599 79 A HA 0.702 5.022 4.320 0.000 0.000 0.290 79 A C -1.898 175.710 177.584 0.040 0.000 1.101 79 A CA -0.752 51.358 52.037 0.122 0.000 0.674 79 A CB 1.181 20.231 19.000 0.084 0.000 1.277 79 A HN 0.808 nan 8.150 nan 0.000 0.419 80 c N 0.656 119.270 118.600 0.023 0.000 2.345 80 c HA 0.810 5.380 4.570 0.000 0.000 0.323 80 c C 0.021 174.083 174.090 -0.047 0.000 1.276 80 c CA -0.447 55.863 56.329 -0.031 0.000 1.543 80 c CB 0.329 42.823 42.510 -0.026 0.000 2.211 80 c HN 0.838 nan 8.230 nan 0.000 0.493 81 R N 4.758 125.208 120.500 -0.084 0.000 2.310 81 R HA 0.729 5.069 4.340 0.000 0.000 0.324 81 R C -1.425 174.794 176.300 -0.136 0.000 0.955 81 R CA -0.280 55.768 56.100 -0.087 0.000 0.830 81 R CB 1.155 31.410 30.300 -0.075 0.000 1.154 81 R HN 0.673 nan 8.270 nan 0.000 0.458 82 V N 4.213 124.052 119.914 -0.125 0.000 2.628 82 V HA 0.434 4.554 4.120 0.000 0.000 0.306 82 V C -0.375 175.650 176.094 -0.114 0.000 1.045 82 V CA -0.977 61.224 62.300 -0.166 0.000 0.905 82 V CB 1.929 33.639 31.823 -0.187 0.000 0.997 82 V HN 0.729 nan 8.190 nan 0.000 0.436 83 N N 1.916 120.548 118.700 -0.114 0.000 2.258 83 N HA 0.511 5.251 4.740 0.000 0.000 0.299 83 N C -1.473 174.053 175.510 0.027 0.000 1.047 83 N CA -0.404 52.618 53.050 -0.046 0.000 0.814 83 N CB 1.961 40.415 38.487 -0.055 0.000 1.413 83 N HN 0.929 nan 8.380 nan 0.000 0.478 84 H N 1.190 120.213 119.070 -0.078 0.000 3.046 84 H HA 0.143 4.699 4.556 0.000 0.000 0.361 84 H C 0.094 175.415 175.328 -0.012 0.000 1.235 84 H CA -0.443 55.575 56.048 -0.050 0.000 1.146 84 H CB 2.156 31.886 29.762 -0.052 0.000 1.859 84 H HN 0.264 nan 8.280 nan 0.000 0.548 85 V N 3.354 123.049 119.914 -0.365 0.000 3.026 85 V HA -0.145 3.975 4.120 0.000 0.000 0.265 85 V C 1.695 177.747 176.094 -0.069 0.000 1.121 85 V CA 2.668 64.849 62.300 -0.198 0.000 1.142 85 V CB -0.534 31.151 31.823 -0.230 0.000 0.730 85 V HN 0.821 nan 8.190 nan 0.000 0.503 86 T N -0.246 114.339 114.554 0.051 0.000 3.067 86 T HA 0.232 4.582 4.350 0.000 0.000 0.257 86 T C 0.610 175.390 174.700 0.134 0.000 1.105 86 T CA 0.142 62.363 62.100 0.202 0.000 1.104 86 T CB -0.215 68.941 68.868 0.479 0.000 0.925 86 T HN 0.395 nan 8.240 nan 0.000 0.498 87 L N 1.377 122.668 121.223 0.112 0.000 2.296 87 L HA 0.388 4.728 4.340 0.000 0.000 0.286 87 L C 1.404 178.292 176.870 0.031 0.000 1.023 87 L CA -0.595 54.283 54.840 0.064 0.000 0.812 87 L CB 1.892 43.984 42.059 0.056 0.000 1.223 87 L HN 0.001 nan 8.230 nan 0.000 0.421 88 S N 1.713 117.427 115.700 0.023 0.000 2.419 88 S HA -0.136 4.334 4.470 0.000 0.000 0.233 88 S C 0.312 174.914 174.600 0.004 0.000 1.016 88 S CA 0.988 59.195 58.200 0.011 0.000 0.974 88 S CB -0.213 62.994 63.200 0.012 0.000 0.786 88 S HN 0.779 nan 8.310 nan 0.000 0.492 89 Q N -1.235 118.567 119.800 0.003 0.000 2.633 89 Q HA 0.427 4.767 4.340 0.000 0.000 0.289 89 Q C -3.566 172.428 176.000 -0.009 0.000 0.940 89 Q CA -2.215 53.585 55.803 -0.005 0.000 0.785 89 Q CB 0.405 29.140 28.738 -0.005 0.000 1.467 89 Q HN -0.193 nan 8.270 nan 0.000 0.401 90 P HA -0.028 nan 4.420 nan 0.000 0.258 90 P C -1.247 176.039 177.300 -0.024 0.000 1.187 90 P CA 0.280 63.362 63.100 -0.029 0.000 0.767 90 P CB 0.318 31.997 31.700 -0.035 0.000 0.770 91 K N 4.392 124.776 120.400 -0.027 0.000 2.227 91 K HA 0.382 4.702 4.320 0.000 0.000 0.280 91 K C -0.517 176.070 176.600 -0.021 0.000 1.041 91 K CA -0.402 55.874 56.287 -0.018 0.000 0.905 91 K CB 0.298 32.789 32.500 -0.015 0.000 1.068 91 K HN 0.396 nan 8.250 nan 0.000 0.470 92 I N 4.671 125.237 120.570 -0.008 0.000 2.404 92 I HA 0.268 4.438 4.170 0.000 0.000 0.293 92 I C -0.828 175.301 176.117 0.020 0.000 0.992 92 I CA -1.182 60.118 61.300 -0.001 0.000 1.149 92 I CB 1.954 39.953 38.000 -0.000 0.000 1.315 92 I HN 0.277 nan 8.210 nan 0.000 0.446 93 V N 6.589 126.523 119.914 0.034 0.000 2.444 93 V HA 0.338 4.458 4.120 0.000 0.000 0.294 93 V C -0.004 176.147 176.094 0.096 0.000 1.022 93 V CA -0.965 61.373 62.300 0.063 0.000 0.850 93 V CB 1.762 33.630 31.823 0.074 0.000 0.992 93 V HN 0.635 nan 8.190 nan 0.000 0.426 94 K N 2.726 123.189 120.400 0.106 0.000 2.154 94 K HA 0.255 4.576 4.320 0.000 0.000 0.264 94 K C -0.747 175.989 176.600 0.226 0.000 1.008 94 K CA -0.558 55.818 56.287 0.149 0.000 0.937 94 K CB 1.559 34.120 32.500 0.102 0.000 1.002 94 K HN 0.681 nan 8.250 nan 0.000 0.469 95 W N 3.996 125.353 121.300 0.095 0.000 2.358 95 W HA 0.072 4.732 4.660 0.001 0.000 0.307 95 W C -0.570 176.020 176.519 0.118 0.000 1.203 95 W CA -0.386 57.025 57.345 0.110 0.000 1.279 95 W CB 0.386 29.914 29.460 0.114 0.000 1.264 95 W HN 0.398 nan 8.180 nan 0.000 0.474 96 D N 6.111 126.335 120.400 -0.293 0.000 2.373 96 D HA 0.178 4.818 4.640 0.000 0.000 0.227 96 D C 1.242 177.093 176.300 -0.747 0.000 1.091 96 D CA -0.109 53.632 54.000 -0.433 0.000 0.840 96 D CB 0.997 41.710 40.800 -0.145 0.000 1.060 96 D HN 0.548 nan 8.370 nan 0.000 0.502 97 R N 2.065 121.958 120.500 -1.011 0.000 2.177 97 R HA -0.138 4.202 4.340 0.000 0.000 0.221 97 R C 0.899 177.069 176.300 -0.217 0.000 1.110 97 R CA 1.767 57.422 56.100 -0.742 0.000 0.875 97 R CB -0.168 29.815 30.300 -0.528 0.000 0.810 97 R HN 0.606 nan 8.270 nan 0.000 0.437 98 D N 1.115 121.419 120.400 -0.160 0.000 2.636 98 D HA -0.105 4.535 4.640 0.000 0.000 0.256 98 D C 0.692 176.963 176.300 -0.048 0.000 1.280 98 D CA 0.149 54.113 54.000 -0.061 0.000 0.910 98 D CB -0.096 40.672 40.800 -0.053 0.000 1.045 98 D HN 0.096 nan 8.370 nan 0.000 0.472 99 M N 0.000 119.571 119.600 -0.048 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411