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 3gsn_1_L 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 0.000 176.255 176.300 -0.074 0.000 1.140 0 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 0 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 1 I N 3.502 123.993 120.570 -0.131 0.000 2.465 1 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 1 I C -0.756 175.323 176.117 -0.063 0.000 1.014 1 I CA -0.099 61.132 61.300 -0.115 0.000 1.093 1 I CB 2.184 40.079 38.000 -0.175 0.000 1.267 1 I HN 0.722 nan 8.210 nan 0.000 0.431 2 Q N 6.364 126.193 119.800 0.048 0.000 2.325 2 Q HA 0.534 4.873 4.340 -0.000 0.000 0.270 2 Q C -0.851 175.266 176.000 0.194 0.000 1.020 2 Q CA -0.712 55.193 55.803 0.169 0.000 0.785 2 Q CB 3.004 31.834 28.738 0.153 0.000 1.259 2 Q HN 0.504 nan 8.270 nan 0.000 0.452 3 R N 0.607 121.280 120.500 0.289 0.000 2.778 3 R HA 0.584 4.924 4.340 -0.000 0.000 0.277 3 R C -0.676 175.741 176.300 0.194 0.000 0.977 3 R CA -0.621 55.611 56.100 0.220 0.000 0.950 3 R CB 1.949 32.376 30.300 0.212 0.000 1.165 3 R HN 0.431 nan 8.270 nan 0.000 0.474 4 T N 2.835 117.457 114.554 0.112 0.000 2.867 4 T HA 0.343 4.693 4.350 -0.000 0.000 0.282 4 T C -2.400 172.315 174.700 0.024 0.000 1.000 4 T CA -1.732 60.381 62.100 0.022 0.000 1.042 4 T CB 1.567 70.462 68.868 0.045 0.000 0.973 4 T HN 0.267 nan 8.240 nan 0.000 0.465 5 P HA 0.267 nan 4.420 nan 0.000 0.272 5 P C -0.601 176.717 177.300 0.030 0.000 1.223 5 P CA -0.559 62.549 63.100 0.012 0.000 0.784 5 P CB 0.527 32.091 31.700 -0.228 0.000 0.923 6 K N 2.018 122.460 120.400 0.070 0.000 2.164 6 K HA 0.632 4.952 4.320 -0.000 0.000 0.258 6 K C -0.404 176.227 176.600 0.052 0.000 0.951 6 K CA -0.630 55.693 56.287 0.060 0.000 0.844 6 K CB 1.428 33.975 32.500 0.078 0.000 1.099 6 K HN 0.362 nan 8.250 nan 0.000 0.435 7 I N 2.043 122.652 120.570 0.065 0.000 2.465 7 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 7 I C -0.550 175.660 176.117 0.155 0.000 1.014 7 I CA -0.767 60.582 61.300 0.083 0.000 1.093 7 I CB 1.869 39.895 38.000 0.043 0.000 1.267 7 I HN 0.357 nan 8.210 nan 0.000 0.431 8 Q N 5.471 125.418 119.800 0.246 0.000 2.292 8 Q HA 0.544 4.884 4.340 -0.000 0.000 0.270 8 Q C -1.418 174.828 176.000 0.410 0.000 1.024 8 Q CA -0.764 55.257 55.803 0.362 0.000 0.768 8 Q CB 3.473 32.476 28.738 0.442 0.000 1.250 8 Q HN 0.415 nan 8.270 nan 0.000 0.447 9 V N 3.991 124.112 119.914 0.345 0.000 2.384 9 V HA 0.577 4.697 4.120 -0.000 0.000 0.287 9 V C -0.966 175.333 176.094 0.341 0.000 1.020 9 V CA -0.654 61.753 62.300 0.177 0.000 0.850 9 V CB 0.101 32.023 31.823 0.166 0.000 0.987 9 V HN 0.710 nan 8.190 nan 0.000 0.436 10 Y N 1.743 122.051 120.300 0.012 0.000 2.638 10 Y HA 0.783 5.333 4.550 -0.001 0.000 0.335 10 Y C 0.092 175.898 175.900 -0.156 0.000 1.155 10 Y CA -1.088 57.055 58.100 0.071 0.000 1.046 10 Y CB 0.887 39.420 38.460 0.122 0.000 1.303 10 Y HN 0.569 nan 8.280 nan 0.000 0.460 11 S N 0.974 116.765 115.700 0.153 0.000 2.632 11 S HA 0.422 4.892 4.470 -0.000 0.000 0.267 11 S C 0.846 175.548 174.600 0.170 0.000 1.193 11 S CA -0.029 58.220 58.200 0.081 0.000 1.003 11 S CB 1.604 64.978 63.200 0.290 0.000 1.073 11 S HN 1.019 nan 8.310 nan 0.000 0.553 12 R N -0.465 120.095 120.500 0.100 0.000 2.103 12 R HA 0.201 4.541 4.340 -0.000 0.000 0.212 12 R C 0.776 176.975 176.300 -0.168 0.000 1.107 12 R CA 0.333 56.386 56.100 -0.078 0.000 1.025 12 R CB -0.440 29.685 30.300 -0.292 0.000 0.929 12 R HN 0.846 nan 8.270 nan 0.000 0.456 13 H N 0.434 119.550 119.070 0.076 0.000 3.397 13 H HA 0.329 4.884 4.556 -0.001 0.000 0.155 13 H C -2.064 173.318 175.328 0.089 0.000 1.557 13 H CA -1.031 55.046 56.048 0.049 0.000 1.675 13 H CB -0.183 29.592 29.762 0.021 0.000 1.056 13 H HN 0.186 nan 8.280 nan 0.000 0.889 14 P HA 0.197 nan 4.420 nan 0.000 0.279 14 P C -1.024 176.396 177.300 0.201 0.000 1.276 14 P CA -0.481 62.723 63.100 0.173 0.000 0.801 14 P CB 0.731 32.499 31.700 0.114 0.000 1.127 15 A N 0.559 123.494 122.820 0.191 0.000 3.135 15 A HA 0.112 4.431 4.320 -0.000 0.000 0.253 15 A C 0.385 178.061 177.584 0.152 0.000 1.638 15 A CA -0.207 51.965 52.037 0.225 0.000 1.295 15 A CB -1.274 17.851 19.000 0.208 0.000 1.106 15 A HN 0.460 nan 8.150 nan 0.000 0.648 16 E N 1.452 121.727 120.200 0.124 0.000 2.217 16 E HA 0.054 4.404 4.350 -0.000 0.000 0.279 16 E C 0.012 176.653 176.600 0.069 0.000 1.068 16 E CA -0.489 55.955 56.400 0.074 0.000 0.882 16 E CB 0.560 30.284 29.700 0.040 0.000 1.039 16 E HN 0.585 nan 8.360 nan 0.000 0.418 17 N N 1.496 120.234 118.700 0.064 0.000 2.444 17 N HA 0.030 4.770 4.740 -0.000 0.000 0.255 17 N C 1.102 176.631 175.510 0.031 0.000 1.255 17 N CA 1.194 54.282 53.050 0.063 0.000 0.933 17 N CB 1.000 39.522 38.487 0.058 0.000 1.143 17 N HN 0.650 nan 8.380 nan 0.000 0.453 18 G N 0.507 109.324 108.800 0.028 0.000 2.322 18 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.264 18 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.264 18 G C 0.779 175.667 174.900 -0.020 0.000 0.992 18 G CA 1.451 46.556 45.100 0.009 0.000 0.624 18 G HN 0.663 nan 8.290 nan 0.000 0.543 19 K N 0.278 120.658 120.400 -0.035 0.000 2.952 19 K HA 0.699 5.019 4.320 -0.000 0.000 0.323 19 K C 0.501 177.047 176.600 -0.089 0.000 1.003 19 K CA 0.408 56.668 56.287 -0.046 0.000 1.156 19 K CB 0.258 32.740 32.500 -0.031 0.000 1.339 19 K HN 0.099 nan 8.250 nan 0.000 0.516 20 S N 0.549 116.211 115.700 -0.063 0.000 2.395 20 S HA 0.354 4.824 4.470 -0.000 0.000 0.207 20 S C -0.895 173.739 174.600 0.057 0.000 1.454 20 S CA -0.834 57.339 58.200 -0.045 0.000 1.211 20 S CB 0.243 63.454 63.200 0.018 0.000 1.093 20 S HN 0.423 nan 8.310 nan 0.000 0.472 21 N N 0.951 119.644 118.700 -0.011 0.000 2.879 21 N HA 0.629 5.369 4.740 -0.000 0.000 0.329 21 N C -1.535 174.347 175.510 0.620 0.000 1.337 21 N CA -0.737 52.485 53.050 0.286 0.000 0.844 21 N CB 0.539 39.149 38.487 0.205 0.000 1.236 21 N HN 0.266 nan 8.380 nan 0.000 0.601 22 F N 0.646 120.757 119.950 0.268 0.000 2.540 22 F HA 0.468 4.994 4.527 -0.000 0.000 0.317 22 F C -0.204 175.608 175.800 0.021 0.000 1.104 22 F CA -0.831 57.298 58.000 0.215 0.000 0.913 22 F CB 1.251 40.276 39.000 0.041 0.000 1.170 22 F HN 0.169 nan 8.300 nan 0.000 0.450 23 L N 4.768 125.790 121.223 -0.336 0.000 2.264 23 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 23 L C -0.920 175.632 176.870 -0.531 0.000 1.044 23 L CA -0.042 54.250 54.840 -0.914 0.000 0.807 23 L CB 0.269 41.270 42.059 -1.764 0.000 1.192 23 L HN 0.429 nan 8.230 nan 0.000 0.425 24 N N 3.476 121.808 118.700 -0.614 0.000 2.342 24 N HA 0.409 5.149 4.740 -0.000 0.000 0.293 24 N C -1.453 173.703 175.510 -0.590 0.000 1.026 24 N CA -0.320 52.377 53.050 -0.589 0.000 0.857 24 N CB 1.818 39.744 38.487 -0.936 0.000 1.256 24 N HN 0.577 nan 8.380 nan 0.000 0.484 25 c N 4.124 122.609 118.600 -0.192 0.000 2.409 25 c HA 0.355 4.925 4.570 -0.000 0.000 0.297 25 c C -0.909 173.314 174.090 0.221 0.000 1.083 25 c CA -0.777 55.545 56.329 -0.013 0.000 1.515 25 c CB -1.749 40.758 42.510 -0.004 0.000 1.869 25 c HN 0.663 nan 8.230 nan 0.000 0.413 26 Y N 4.860 125.270 120.300 0.184 0.000 2.452 26 Y HA 0.537 5.087 4.550 -0.000 0.000 0.348 26 Y C -0.187 175.877 175.900 0.274 0.000 0.985 26 Y CA -0.017 58.260 58.100 0.295 0.000 1.214 26 Y CB 0.926 39.625 38.460 0.397 0.000 1.136 26 Y HN 0.470 nan 8.280 nan 0.000 0.523 27 V N 7.596 127.466 119.914 -0.073 0.000 2.444 27 V HA 0.788 4.908 4.120 -0.000 0.000 0.294 27 V C -0.951 175.162 176.094 0.031 0.000 1.022 27 V CA 0.233 62.503 62.300 -0.048 0.000 0.850 27 V CB 1.106 32.928 31.823 -0.002 0.000 0.992 27 V HN 0.932 nan 8.190 nan 0.000 0.426 28 S N 3.906 119.618 115.700 0.021 0.000 2.732 28 S HA 0.864 5.334 4.470 -0.000 0.000 0.293 28 S C 0.643 175.381 174.600 0.231 0.000 1.159 28 S CA -0.167 58.097 58.200 0.107 0.000 0.847 28 S CB 1.424 64.541 63.200 -0.137 0.000 1.169 28 S HN 2.451 nan 8.310 nan 0.000 0.501 29 G N 0.318 109.177 108.800 0.098 0.000 2.198 29 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.260 29 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.260 29 G C -0.315 174.672 174.900 0.145 0.000 1.025 29 G CA 0.591 45.748 45.100 0.095 0.000 0.769 29 G HN 1.627 nan 8.290 nan 0.000 0.507 30 F N -1.163 118.848 119.950 0.101 0.000 2.546 30 F HA 0.890 5.416 4.527 -0.001 0.000 0.320 30 F C -0.265 175.700 175.800 0.274 0.000 1.076 30 F CA -1.913 56.124 58.000 0.062 0.000 0.928 30 F CB 1.673 40.560 39.000 -0.189 0.000 1.189 30 F HN 0.131 nan 8.300 nan 0.000 0.465 31 H N 1.974 121.314 119.070 0.448 0.000 2.856 31 H HA 0.449 5.005 4.556 -0.000 0.000 0.355 31 H C -2.954 172.692 175.328 0.530 0.000 1.079 31 H CA -1.768 54.571 56.048 0.485 0.000 1.240 31 H CB 3.187 33.109 29.762 0.266 0.000 1.701 31 H HN 0.436 nan 8.280 nan 0.000 0.527 32 P HA 0.093 nan 4.420 nan 0.000 0.302 32 P C 0.699 178.088 177.300 0.149 0.000 1.307 32 P CA -0.235 63.059 63.100 0.324 0.000 0.754 32 P CB 0.780 32.591 31.700 0.186 0.000 1.298 33 S N -2.692 112.796 115.700 -0.353 0.000 2.481 33 S HA -0.020 4.449 4.470 -0.000 0.000 0.231 33 S C 0.324 174.839 174.600 -0.142 0.000 0.996 33 S CA 0.540 58.294 58.200 -0.744 0.000 0.942 33 S CB -1.008 61.553 63.200 -1.065 0.000 0.768 33 S HN 0.279 nan 8.310 nan 0.000 0.520 34 D N 1.585 121.951 120.400 -0.057 0.000 2.348 34 D HA 0.554 5.193 4.640 -0.000 0.000 0.253 34 D C -0.506 175.783 176.300 -0.018 0.000 1.161 34 D CA 0.182 54.153 54.000 -0.048 0.000 0.876 34 D CB 1.003 41.756 40.800 -0.078 0.000 1.160 34 D HN 0.375 nan 8.370 nan 0.000 0.459 35 I N 0.902 121.438 120.570 -0.058 0.000 2.715 35 I HA 0.092 4.261 4.170 -0.000 0.000 0.288 35 I C -1.311 174.716 176.117 -0.150 0.000 1.371 35 I CA -0.498 60.726 61.300 -0.127 0.000 1.056 35 I CB 1.427 39.220 38.000 -0.345 0.000 1.339 35 I HN 0.114 nan 8.210 nan 0.000 0.425 36 E N 6.099 126.198 120.200 -0.168 0.000 2.156 36 E HA 0.562 4.912 4.350 -0.000 0.000 0.279 36 E C -1.314 175.107 176.600 -0.297 0.000 0.965 36 E CA -0.640 55.642 56.400 -0.197 0.000 0.789 36 E CB 2.667 32.282 29.700 -0.143 0.000 1.098 36 E HN 0.299 nan 8.360 nan 0.000 0.397 37 V N 3.590 123.222 119.914 -0.469 0.000 2.769 37 V HA 0.401 4.521 4.120 -0.000 0.000 0.312 37 V C -0.497 175.287 176.094 -0.516 0.000 1.061 37 V CA -0.766 61.142 62.300 -0.654 0.000 0.931 37 V CB 2.202 33.214 31.823 -1.351 0.000 1.010 37 V HN 0.663 nan 8.190 nan 0.000 0.433 38 D N 2.842 123.032 120.400 -0.350 0.000 2.756 38 D HA 0.603 5.243 4.640 -0.000 0.000 0.226 38 D C -1.057 175.149 176.300 -0.157 0.000 1.186 38 D CA -0.302 53.571 54.000 -0.212 0.000 0.845 38 D CB 2.879 43.596 40.800 -0.138 0.000 1.610 38 D HN 0.244 nan 8.370 nan 0.000 0.465 39 L N 0.856 122.017 121.223 -0.104 0.000 2.334 39 L HA 0.640 4.980 4.340 -0.000 0.000 0.270 39 L C -0.544 176.318 176.870 -0.013 0.000 1.018 39 L CA -0.781 54.020 54.840 -0.064 0.000 0.811 39 L CB 1.486 43.493 42.059 -0.087 0.000 1.271 39 L HN 0.124 nan 8.230 nan 0.000 0.443 40 L N 1.844 123.093 121.223 0.043 0.000 2.464 40 L HA 0.496 4.836 4.340 -0.000 0.000 0.266 40 L C -0.701 176.205 176.870 0.060 0.000 0.965 40 L CA -0.637 54.227 54.840 0.040 0.000 0.833 40 L CB 2.152 44.216 42.059 0.009 0.000 1.296 40 L HN 0.485 nan 8.230 nan 0.000 0.405 41 K N 3.726 124.112 120.400 -0.023 0.000 2.334 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.265 41 K C -0.322 176.158 176.600 -0.199 0.000 1.039 41 K CA -0.309 55.821 56.287 -0.261 0.000 0.920 41 K CB 0.411 32.841 32.500 -0.116 0.000 1.160 41 K HN 0.703 nan 8.250 nan 0.000 0.451 42 N N 3.223 121.786 118.700 -0.228 0.000 2.714 42 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 42 N C 0.294 175.765 175.510 -0.065 0.000 1.024 42 N CA 1.124 54.103 53.050 -0.119 0.000 0.726 42 N CB -0.962 37.465 38.487 -0.100 0.000 0.908 42 N HN 1.102 nan 8.380 nan 0.000 0.542 43 G N -0.457 108.313 108.800 -0.049 0.000 2.179 43 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 43 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 43 G C -0.272 174.612 174.900 -0.027 0.000 1.010 43 G CA 0.726 45.809 45.100 -0.029 0.000 0.736 43 G HN 0.522 nan 8.290 nan 0.000 0.513 44 E N -0.268 119.915 120.200 -0.030 0.000 2.187 44 E HA 0.364 4.713 4.350 -0.000 0.000 0.268 44 E C 0.210 176.803 176.600 -0.012 0.000 0.896 44 E CA -1.112 55.276 56.400 -0.020 0.000 0.766 44 E CB 1.229 30.918 29.700 -0.019 0.000 1.142 44 E HN 0.298 nan 8.360 nan 0.000 0.408 45 R N 3.798 124.289 120.500 -0.014 0.000 2.402 45 R HA 0.128 4.468 4.340 -0.000 0.000 0.331 45 R C 0.035 176.331 176.300 -0.006 0.000 1.040 45 R CA -0.155 55.936 56.100 -0.016 0.000 0.980 45 R CB -0.368 29.918 30.300 -0.023 0.000 0.967 45 R HN 0.559 nan 8.270 nan 0.000 0.440 46 I N 4.549 125.120 120.570 0.001 0.000 2.742 46 I HA -0.182 3.988 4.170 -0.000 0.000 0.287 46 I C 1.799 177.914 176.117 -0.004 0.000 1.186 46 I CA 0.380 61.686 61.300 0.011 0.000 1.417 46 I CB 0.484 38.494 38.000 0.016 0.000 1.377 46 I HN 0.736 nan 8.210 nan 0.000 0.556 47 E N 6.901 127.102 120.200 0.000 0.000 1.969 47 E HA -0.234 4.116 4.350 -0.000 0.000 0.222 47 E C 0.867 177.461 176.600 -0.011 0.000 0.996 47 E CA 1.436 57.834 56.400 -0.004 0.000 0.886 47 E CB 0.133 29.833 29.700 -0.001 0.000 0.810 47 E HN 0.550 nan 8.360 nan 0.000 0.545 48 K N 0.343 120.733 120.400 -0.017 0.000 2.183 48 K HA 0.338 4.658 4.320 -0.000 0.000 0.274 48 K C -1.572 175.000 176.600 -0.047 0.000 1.009 48 K CA -0.506 55.766 56.287 -0.025 0.000 0.888 48 K CB 1.496 33.979 32.500 -0.027 0.000 1.078 48 K HN 0.114 nan 8.250 nan 0.000 0.459 49 V N 3.451 123.339 119.914 -0.044 0.000 2.735 49 V HA 0.286 4.405 4.120 -0.000 0.000 0.310 49 V C -0.582 175.430 176.094 -0.137 0.000 1.061 49 V CA -0.932 61.319 62.300 -0.082 0.000 0.913 49 V CB 1.974 33.799 31.823 0.004 0.000 1.005 49 V HN 0.854 nan 8.190 nan 0.000 0.428 50 E N 1.952 121.922 120.200 -0.383 0.000 2.250 50 E HA 0.637 4.986 4.350 -0.000 0.000 0.269 50 E C -1.231 174.964 176.600 -0.674 0.000 1.018 50 E CA -0.557 55.492 56.400 -0.585 0.000 0.873 50 E CB 1.615 30.779 29.700 -0.893 0.000 1.134 50 E HN 0.944 nan 8.360 nan 0.000 0.403 51 H N -2.034 116.689 119.070 -0.578 0.000 2.974 51 H HA 0.377 4.933 4.556 -0.000 0.000 0.366 51 H C -0.872 174.327 175.328 -0.215 0.000 1.155 51 H CA -1.053 54.634 56.048 -0.602 0.000 1.186 51 H CB 0.942 29.996 29.762 -1.180 0.000 1.799 51 H HN 0.399 nan 8.280 nan 0.000 0.541 52 S N 1.576 117.276 115.700 0.001 0.000 2.614 52 S HA 0.116 4.585 4.470 -0.000 0.000 0.265 52 S C -0.234 174.395 174.600 0.048 0.000 1.303 52 S CA -0.825 57.418 58.200 0.071 0.000 1.000 52 S CB 0.527 63.840 63.200 0.187 0.000 0.935 52 S HN 0.701 nan 8.310 nan 0.000 0.551 53 D N 1.456 121.883 120.400 0.046 0.000 2.401 53 D HA 0.108 4.747 4.640 -0.000 0.000 0.254 53 D C 0.239 176.595 176.300 0.094 0.000 1.192 53 D CA -0.088 53.944 54.000 0.053 0.000 0.885 53 D CB 0.317 41.137 40.800 0.033 0.000 1.147 53 D HN 0.556 nan 8.370 nan 0.000 0.478 54 L N 2.685 123.973 121.223 0.109 0.000 2.678 54 L HA -0.076 4.263 4.340 -0.000 0.000 0.285 54 L C 0.302 177.202 176.870 0.050 0.000 1.233 54 L CA 1.117 56.020 54.840 0.106 0.000 0.920 54 L CB 0.236 42.359 42.059 0.106 0.000 1.176 54 L HN 0.282 nan 8.230 nan 0.000 0.495 55 S N 3.619 119.256 115.700 -0.106 0.000 2.911 55 S HA 0.929 5.399 4.470 -0.000 0.000 0.319 55 S C -1.215 173.122 174.600 -0.438 0.000 1.154 55 S CA -0.119 57.873 58.200 -0.346 0.000 0.857 55 S CB 0.932 63.849 63.200 -0.471 0.000 1.279 55 S HN 0.738 nan 8.310 nan 0.000 0.593 56 F N 0.063 119.644 119.950 -0.615 0.000 2.725 56 F HA 0.695 5.222 4.527 0.000 0.000 0.309 56 F C -0.429 175.225 175.800 -0.243 0.000 1.132 56 F CA -0.806 56.880 58.000 -0.522 0.000 0.957 56 F CB 0.549 39.245 39.000 -0.506 0.000 1.286 56 F HN 0.552 nan 8.300 nan 0.000 0.440 57 S N 0.894 116.673 115.700 0.131 0.000 2.694 57 S HA 0.465 4.935 4.470 -0.000 0.000 0.278 57 S C 0.627 175.205 174.600 -0.037 0.000 1.152 57 S CA -0.577 57.690 58.200 0.112 0.000 1.010 57 S CB 1.381 64.688 63.200 0.179 0.000 1.104 57 S HN 0.808 nan 8.310 nan 0.000 0.547 58 K N 0.753 121.087 120.400 -0.109 0.000 2.152 58 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 58 K C 0.857 177.231 176.600 -0.377 0.000 1.048 58 K CA 1.595 57.729 56.287 -0.256 0.000 0.933 58 K CB -0.482 31.924 32.500 -0.156 0.000 0.721 58 K HN 0.775 nan 8.250 nan 0.000 0.447 59 D N -1.019 119.270 120.400 -0.186 0.000 2.325 59 D HA -0.113 4.527 4.640 -0.000 0.000 0.234 59 D C -0.271 176.050 176.300 0.034 0.000 1.122 59 D CA -0.157 53.793 54.000 -0.084 0.000 0.850 59 D CB -0.542 40.268 40.800 0.017 0.000 0.921 59 D HN 0.388 nan 8.370 nan 0.000 0.513 60 W N 0.317 121.596 121.300 -0.034 0.000 2.046 60 W HA -0.279 4.381 4.660 -0.001 0.000 0.263 60 W C 0.362 176.655 176.519 -0.377 0.000 1.048 60 W CA 0.483 57.697 57.345 -0.217 0.000 0.474 60 W CB -2.469 26.850 29.460 -0.236 0.000 2.069 60 W HN 0.194 nan 8.180 nan 0.000 1.264 61 S N 0.185 115.848 115.700 -0.062 0.000 2.601 61 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 61 S C -0.306 174.077 174.600 -0.361 0.000 1.305 61 S CA -0.666 57.431 58.200 -0.171 0.000 1.022 61 S CB 1.049 64.246 63.200 -0.006 0.000 0.940 61 S HN 0.053 nan 8.310 nan 0.000 0.525 62 F N 1.810 121.502 119.950 -0.429 0.000 2.379 62 F HA 0.569 5.095 4.527 -0.001 0.000 0.332 62 F C 0.133 175.564 175.800 -0.614 0.000 1.096 62 F CA -0.630 56.973 58.000 -0.663 0.000 1.105 62 F CB 1.003 39.331 39.000 -1.120 0.000 1.189 62 F HN 0.742 nan 8.300 nan 0.000 0.515 63 Y N 0.323 120.609 120.300 -0.023 0.000 2.581 63 Y HA 0.894 5.443 4.550 -0.001 0.000 0.345 63 Y C -1.904 174.126 175.900 0.216 0.000 1.036 63 Y CA -2.271 55.859 58.100 0.051 0.000 1.042 63 Y CB 1.222 39.717 38.460 0.058 0.000 1.289 63 Y HN 0.527 nan 8.280 nan 0.000 0.471 64 L N 2.395 123.921 121.223 0.505 0.000 2.506 64 L HA 0.495 4.834 4.340 -0.000 0.000 0.257 64 L C -1.808 175.349 176.870 0.479 0.000 0.964 64 L CA -1.009 54.112 54.840 0.468 0.000 0.836 64 L CB 2.699 45.020 42.059 0.436 0.000 1.384 64 L HN 0.773 nan 8.230 nan 0.000 0.410 65 L N 1.926 123.398 121.223 0.416 0.000 2.317 65 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 65 L C -1.672 175.339 176.870 0.234 0.000 1.024 65 L CA -0.020 55.072 54.840 0.420 0.000 0.810 65 L CB 1.230 43.511 42.059 0.372 0.000 1.240 65 L HN 0.349 nan 8.230 nan 0.000 0.427 66 Y N 5.736 126.189 120.300 0.255 0.000 2.332 66 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 66 Y C -1.012 174.935 175.900 0.079 0.000 0.978 66 Y CA -0.367 57.804 58.100 0.119 0.000 1.205 66 Y CB 1.258 39.729 38.460 0.018 0.000 1.131 66 Y HN 0.594 nan 8.280 nan 0.000 0.462 67 Y N 0.296 120.622 120.300 0.043 0.000 2.512 67 Y HA 0.860 5.410 4.550 -0.001 0.000 0.348 67 Y C -0.761 175.072 175.900 -0.112 0.000 0.990 67 Y CA -1.171 56.894 58.100 -0.058 0.000 1.033 67 Y CB 2.157 40.616 38.460 -0.001 0.000 1.259 67 Y HN 0.392 nan 8.280 nan 0.000 0.461 68 T N 1.719 116.201 114.554 -0.120 0.000 2.933 68 T HA 0.242 4.592 4.350 -0.000 0.000 0.305 68 T C -1.596 172.891 174.700 -0.356 0.000 1.092 68 T CA -0.680 61.282 62.100 -0.231 0.000 1.008 68 T CB 1.549 70.296 68.868 -0.202 0.000 1.102 68 T HN 0.877 nan 8.240 nan 0.000 0.469 69 E N 3.107 123.038 120.200 -0.448 0.000 2.316 69 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 69 E C -0.925 175.647 176.600 -0.048 0.000 1.029 69 E CA -0.463 55.632 56.400 -0.508 0.000 0.871 69 E CB 0.348 29.747 29.700 -0.502 0.000 1.022 69 E HN 0.443 nan 8.360 nan 0.000 0.418 70 F N 0.559 120.356 119.950 -0.254 0.000 2.645 70 F HA 0.476 5.002 4.527 -0.001 0.000 0.310 70 F C -1.317 174.451 175.800 -0.053 0.000 1.102 70 F CA -1.264 56.647 58.000 -0.149 0.000 0.952 70 F CB 1.318 40.149 39.000 -0.282 0.000 1.326 70 F HN 0.066 nan 8.300 nan 0.000 0.456 71 T N 3.743 118.184 114.554 -0.189 0.000 2.821 71 T HA 0.508 4.857 4.350 -0.000 0.000 0.307 71 T C -2.776 171.835 174.700 -0.150 0.000 1.034 71 T CA -1.135 60.821 62.100 -0.241 0.000 0.953 71 T CB 0.973 69.809 68.868 -0.052 0.000 0.968 71 T HN 0.348 nan 8.240 nan 0.000 0.462 72 P HA 0.316 nan 4.420 nan 0.000 0.275 72 P C -0.060 177.330 177.300 0.151 0.000 1.227 72 P CA -0.360 62.783 63.100 0.072 0.000 0.781 72 P CB 0.563 32.287 31.700 0.040 0.000 0.906 73 T N -2.412 112.289 114.554 0.245 0.000 2.926 73 T HA 0.341 4.691 4.350 -0.000 0.000 0.289 73 T C 0.740 175.525 174.700 0.141 0.000 1.054 73 T CA -0.820 61.369 62.100 0.148 0.000 1.015 73 T CB 1.285 70.220 68.868 0.112 0.000 1.167 73 T HN 0.441 nan 8.240 nan 0.000 0.526 74 E N -0.162 120.088 120.200 0.083 0.000 2.485 74 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 74 E C 0.666 177.291 176.600 0.043 0.000 1.098 74 E CA 0.049 56.482 56.400 0.054 0.000 0.878 74 E CB -0.033 29.688 29.700 0.034 0.000 0.939 74 E HN 0.367 nan 8.360 nan 0.000 0.503 75 K N 0.269 120.704 120.400 0.059 0.000 2.504 75 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 75 K C 0.181 176.802 176.600 0.036 0.000 1.350 75 K CA -0.026 56.284 56.287 0.037 0.000 0.953 75 K CB 0.637 33.155 32.500 0.031 0.000 1.243 75 K HN 0.041 nan 8.250 nan 0.000 0.534 76 D N 1.464 121.910 120.400 0.077 0.000 2.361 76 D HA 0.022 4.661 4.640 -0.000 0.000 0.239 76 D C -0.382 175.909 176.300 -0.015 0.000 1.200 76 D CA 0.727 54.739 54.000 0.020 0.000 0.915 76 D CB 0.738 41.601 40.800 0.104 0.000 1.170 76 D HN 0.002 nan 8.370 nan 0.000 0.444 77 E N 1.083 121.158 120.200 -0.209 0.000 2.244 77 E HA 0.238 4.588 4.350 -0.000 0.000 0.260 77 E C -1.186 175.257 176.600 -0.261 0.000 0.884 77 E CA -0.533 55.796 56.400 -0.118 0.000 0.777 77 E CB 1.270 30.921 29.700 -0.082 0.000 1.197 77 E HN 0.313 nan 8.360 nan 0.000 0.416 78 Y N 0.472 120.939 120.300 0.279 0.000 2.446 78 Y HA 0.705 5.255 4.550 -0.000 0.000 0.345 78 Y C 0.307 176.328 175.900 0.201 0.000 0.984 78 Y CA -0.590 57.650 58.100 0.233 0.000 1.058 78 Y CB 2.257 40.881 38.460 0.273 0.000 1.220 78 Y HN 0.591 nan 8.280 nan 0.000 0.455 79 A N 0.649 123.613 122.820 0.240 0.000 2.557 79 A HA 0.770 5.089 4.320 -0.000 0.000 0.292 79 A C -1.815 175.804 177.584 0.058 0.000 1.139 79 A CA -0.698 51.427 52.037 0.148 0.000 0.665 79 A CB 1.089 20.148 19.000 0.097 0.000 1.285 79 A HN 0.752 nan 8.150 nan 0.000 0.433 80 c N -0.129 118.486 118.600 0.025 0.000 2.507 80 c HA 0.834 5.403 4.570 -0.000 0.000 0.319 80 c C 0.011 174.071 174.090 -0.050 0.000 1.208 80 c CA -0.434 55.873 56.329 -0.036 0.000 1.619 80 c CB 1.140 43.624 42.510 -0.044 0.000 2.230 80 c HN 0.791 nan 8.230 nan 0.000 0.492 81 R N 3.961 124.406 120.500 -0.092 0.000 2.402 81 R HA 0.567 4.907 4.340 -0.000 0.000 0.290 81 R C -1.370 174.851 176.300 -0.130 0.000 1.321 81 R CA -0.187 55.860 56.100 -0.089 0.000 1.283 81 R CB 0.647 30.903 30.300 -0.074 0.000 1.111 81 R HN 0.644 nan 8.270 nan 0.000 0.578 82 V N 3.407 123.246 119.914 -0.124 0.000 2.509 82 V HA 0.328 4.447 4.120 -0.000 0.000 0.284 82 V C 0.084 176.110 176.094 -0.113 0.000 1.047 82 V CA -0.698 61.508 62.300 -0.156 0.000 0.952 82 V CB 1.444 33.170 31.823 -0.162 0.000 0.988 82 V HN 0.611 nan 8.190 nan 0.000 0.469 83 N N 1.845 120.474 118.700 -0.118 0.000 2.240 83 N HA 0.536 5.275 4.740 -0.000 0.000 0.302 83 N C -1.231 174.264 175.510 -0.024 0.000 1.106 83 N CA -0.483 52.526 53.050 -0.068 0.000 0.778 83 N CB 1.706 40.149 38.487 -0.074 0.000 1.431 83 N HN 0.912 nan 8.380 nan 0.000 0.479 84 H N 1.461 120.461 119.070 -0.117 0.000 3.094 84 H HA 0.108 4.663 4.556 -0.001 0.000 0.335 84 H C -0.247 175.050 175.328 -0.051 0.000 1.254 84 H CA -0.410 55.573 56.048 -0.108 0.000 1.240 84 H CB 1.294 30.968 29.762 -0.148 0.000 1.936 84 H HN 0.291 nan 8.280 nan 0.000 0.536 85 V N 3.616 123.239 119.914 -0.484 0.000 2.568 85 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 85 V C 2.150 178.211 176.094 -0.055 0.000 1.072 85 V CA 3.067 65.220 62.300 -0.244 0.000 1.084 85 V CB -0.566 31.096 31.823 -0.268 0.000 0.676 85 V HN 0.884 nan 8.190 nan 0.000 0.469 86 T N -2.132 112.501 114.554 0.132 0.000 3.118 86 T HA 0.131 4.481 4.350 -0.000 0.000 0.260 86 T C 0.594 175.376 174.700 0.136 0.000 1.139 86 T CA 0.265 62.489 62.100 0.207 0.000 1.085 86 T CB -0.415 68.647 68.868 0.325 0.000 0.934 86 T HN 0.379 nan 8.240 nan 0.000 0.518 87 L N 1.418 122.710 121.223 0.115 0.000 2.343 87 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 87 L C 1.214 178.100 176.870 0.026 0.000 1.056 87 L CA -0.828 54.047 54.840 0.059 0.000 0.804 87 L CB 1.756 43.843 42.059 0.047 0.000 1.203 87 L HN 0.079 nan 8.230 nan 0.000 0.440 88 S N 0.387 116.098 115.700 0.018 0.000 2.439 88 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 88 S C 0.289 174.889 174.600 -0.001 0.000 1.029 88 S CA 0.114 58.318 58.200 0.007 0.000 0.946 88 S CB 0.177 63.382 63.200 0.008 0.000 0.797 88 S HN 0.607 nan 8.310 nan 0.000 0.504 89 Q N 0.619 120.419 119.800 -0.001 0.000 2.451 89 Q HA 0.460 4.800 4.340 -0.000 0.000 0.281 89 Q C -3.021 172.972 176.000 -0.011 0.000 1.099 89 Q CA -2.236 53.562 55.803 -0.008 0.000 0.806 89 Q CB 1.616 30.350 28.738 -0.007 0.000 1.419 89 Q HN 0.009 nan 8.270 nan 0.000 0.427 90 P HA -0.013 nan 4.420 nan 0.000 0.263 90 P C -0.978 176.307 177.300 -0.025 0.000 1.195 90 P CA -0.117 62.965 63.100 -0.031 0.000 0.762 90 P CB 0.558 32.234 31.700 -0.040 0.000 0.799 91 K N 4.382 124.766 120.400 -0.028 0.000 2.339 91 K HA 0.224 4.544 4.320 -0.000 0.000 0.286 91 K C -0.020 176.567 176.600 -0.022 0.000 1.050 91 K CA -0.155 56.121 56.287 -0.020 0.000 0.956 91 K CB -0.007 32.481 32.500 -0.020 0.000 0.990 91 K HN 0.319 nan 8.250 nan 0.000 0.475 92 I N 5.047 125.612 120.570 -0.008 0.000 2.359 92 I HA 0.309 4.479 4.170 -0.000 0.000 0.294 92 I C -0.546 175.582 176.117 0.018 0.000 0.987 92 I CA -1.016 60.284 61.300 -0.001 0.000 1.225 92 I CB 1.376 39.377 38.000 0.002 0.000 1.366 92 I HN 0.253 nan 8.210 nan 0.000 0.466 93 V N 6.077 126.010 119.914 0.032 0.000 2.447 93 V HA 0.275 4.395 4.120 -0.000 0.000 0.292 93 V C -0.010 176.142 176.094 0.096 0.000 1.021 93 V CA -0.977 61.360 62.300 0.061 0.000 0.850 93 V CB 1.832 33.697 31.823 0.070 0.000 1.005 93 V HN 0.641 nan 8.190 nan 0.000 0.426 94 K N 3.285 123.745 120.400 0.099 0.000 2.355 94 K HA 0.187 4.507 4.320 -0.000 0.000 0.270 94 K C -0.523 176.203 176.600 0.211 0.000 1.003 94 K CA -0.083 56.283 56.287 0.131 0.000 0.957 94 K CB 0.417 32.963 32.500 0.075 0.000 0.939 94 K HN 0.689 nan 8.250 nan 0.000 0.482 95 W N 4.445 125.795 121.300 0.082 0.000 2.387 95 W HA 0.157 4.817 4.660 -0.000 0.000 0.310 95 W C -0.756 175.829 176.519 0.110 0.000 1.181 95 W CA -0.679 56.725 57.345 0.097 0.000 1.333 95 W CB 0.447 29.969 29.460 0.103 0.000 1.286 95 W HN 0.457 nan 8.180 nan 0.000 0.455 96 D N 6.612 126.934 120.400 -0.131 0.000 2.313 96 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 96 D C 1.300 177.354 176.300 -0.411 0.000 1.142 96 D CA -0.114 53.711 54.000 -0.291 0.000 0.847 96 D CB 1.093 41.862 40.800 -0.052 0.000 1.082 96 D HN 0.657 nan 8.370 nan 0.000 0.480 97 R N 2.866 122.973 120.500 -0.654 0.000 2.065 97 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 97 R C -0.004 176.273 176.300 -0.038 0.000 1.161 97 R CA 0.345 56.260 56.100 -0.309 0.000 0.923 97 R CB -0.339 29.728 30.300 -0.389 0.000 0.822 97 R HN 0.191 nan 8.270 nan 0.000 0.437 98 D N 1.885 122.243 120.400 -0.070 0.000 2.600 98 D HA 0.111 4.750 4.640 -0.000 0.000 0.226 98 D C 0.277 176.574 176.300 -0.004 0.000 1.119 98 D CA 0.413 54.406 54.000 -0.012 0.000 1.051 98 D CB 0.170 40.959 40.800 -0.019 0.000 1.106 98 D HN 0.198 nan 8.370 nan 0.000 0.491 99 M N 0.000 119.616 119.600 0.027 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.320 55.300 0.033 0.000 0.988 99 M CB 0.000 32.640 32.600 0.067 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411