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 1duy_1_B 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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 I N 2.515 123.074 120.570 -0.018 0.000 2.826 1 I HA -0.111 3.637 4.170 -0.704 0.000 0.295 1 I C -0.122 176.030 176.117 0.060 0.000 1.213 1 I CA 1.148 62.435 61.300 -0.022 0.000 1.436 1 I CB 0.179 38.100 38.000 -0.133 0.000 1.348 1 I HN 0.566 nan 8.210 nan 0.000 0.570 2 Q N 7.106 126.964 119.800 0.098 0.000 2.275 2 Q HA 0.451 4.368 4.340 -0.704 0.000 0.258 2 Q C -1.229 174.880 176.000 0.181 0.000 0.960 2 Q CA -0.747 55.172 55.803 0.194 0.000 0.801 2 Q CB 2.424 31.260 28.738 0.164 0.000 1.302 2 Q HN 0.569 nan 8.270 nan 0.000 0.433 3 R N 1.112 121.755 120.500 0.239 0.000 2.494 3 R HA 0.485 4.403 4.340 -0.704 0.000 0.305 3 R C -0.534 175.842 176.300 0.127 0.000 0.959 3 R CA -0.693 55.506 56.100 0.165 0.000 0.864 3 R CB 1.867 32.260 30.300 0.155 0.000 1.159 3 R HN 0.385 nan 8.270 nan 0.000 0.446 4 T N 5.005 119.599 114.554 0.067 0.000 2.930 4 T HA 0.142 4.070 4.350 -0.704 0.000 0.306 4 T C -1.992 172.702 174.700 -0.011 0.000 1.045 4 T CA -0.858 61.236 62.100 -0.010 0.000 1.134 4 T CB 0.579 69.460 68.868 0.022 0.000 0.961 4 T HN 0.352 nan 8.240 nan 0.000 0.545 5 P HA 0.302 nan 4.420 nan 0.000 0.284 5 P C -0.657 176.659 177.300 0.026 0.000 1.253 5 P CA -0.647 62.460 63.100 0.010 0.000 0.800 5 P CB 0.915 32.487 31.700 -0.213 0.000 0.961 6 K N 2.730 123.177 120.400 0.078 0.000 2.174 6 K HA 0.531 4.428 4.320 -0.704 0.000 0.275 6 K C 0.021 176.664 176.600 0.073 0.000 1.015 6 K CA -0.520 55.809 56.287 0.071 0.000 0.933 6 K CB 0.714 33.265 32.500 0.086 0.000 1.025 6 K HN 0.452 nan 8.250 nan 0.000 0.463 7 I N 2.122 122.744 120.570 0.086 0.000 2.545 7 I HA 0.238 3.985 4.170 -0.704 0.000 0.292 7 I C -0.662 175.561 176.117 0.178 0.000 1.040 7 I CA -0.738 60.629 61.300 0.112 0.000 1.068 7 I CB 2.065 40.104 38.000 0.066 0.000 1.251 7 I HN 0.416 nan 8.210 nan 0.000 0.424 8 Q N 4.540 124.506 119.800 0.277 0.000 2.305 8 Q HA 0.555 4.472 4.340 -0.704 0.000 0.271 8 Q C -1.510 174.759 176.000 0.448 0.000 1.046 8 Q CA -0.667 55.354 55.803 0.364 0.000 0.798 8 Q CB 3.749 32.731 28.738 0.407 0.000 1.286 8 Q HN 0.495 nan 8.270 nan 0.000 0.435 9 V N 4.698 124.858 119.914 0.410 0.000 2.444 9 V HA 0.757 4.455 4.120 -0.704 0.000 0.294 9 V C -1.849 174.524 176.094 0.464 0.000 1.022 9 V CA -0.146 62.319 62.300 0.276 0.000 0.850 9 V CB 0.672 32.614 31.823 0.199 0.000 0.992 9 V HN 0.761 nan 8.190 nan 0.000 0.426 10 Y N 2.561 122.950 120.300 0.149 0.000 2.764 10 Y HA 0.841 4.957 4.550 -0.723 0.000 0.331 10 Y C -0.424 175.482 175.900 0.009 0.000 1.280 10 Y CA -0.775 57.469 58.100 0.240 0.000 1.065 10 Y CB 0.856 39.447 38.460 0.218 0.000 1.319 10 Y HN 0.643 nan 8.280 nan 0.000 0.453 11 S N 0.454 116.332 115.700 0.297 0.000 2.565 11 S HA 0.434 4.482 4.470 -0.704 0.000 0.290 11 S C 0.693 175.437 174.600 0.239 0.000 1.150 11 S CA -0.682 57.610 58.200 0.153 0.000 1.058 11 S CB 2.178 65.575 63.200 0.328 0.000 1.032 11 S HN 0.994 nan 8.310 nan 0.000 0.510 12 R N 0.658 121.232 120.500 0.124 0.000 2.096 12 R HA -0.056 3.862 4.340 -0.704 0.000 0.235 12 R C -0.022 176.167 176.300 -0.186 0.000 1.127 12 R CA 1.190 57.268 56.100 -0.036 0.000 0.968 12 R CB -0.102 30.115 30.300 -0.138 0.000 0.861 12 R HN 0.756 nan 8.270 nan 0.000 0.440 13 H N -0.456 118.722 119.070 0.180 0.000 2.621 13 H HA 0.346 4.483 4.556 -0.698 0.000 0.360 13 H C -2.363 173.064 175.328 0.164 0.000 1.163 13 H CA -2.762 53.370 56.048 0.140 0.000 1.194 13 H CB 1.653 31.482 29.762 0.111 0.000 1.649 13 H HN -0.004 nan 8.280 nan 0.000 0.532 14 P HA 0.003 nan 4.420 nan 0.000 0.264 14 P C -0.549 176.882 177.300 0.219 0.000 1.193 14 P CA 0.049 63.277 63.100 0.213 0.000 0.763 14 P CB 0.362 32.149 31.700 0.145 0.000 0.810 15 A N 3.994 126.977 122.820 0.272 0.000 2.520 15 A HA 0.117 4.014 4.320 -0.704 0.000 0.245 15 A C 0.194 177.863 177.584 0.142 0.000 1.072 15 A CA 0.394 52.591 52.037 0.266 0.000 0.761 15 A CB -0.202 19.083 19.000 0.475 0.000 1.004 15 A HN 0.550 nan 8.150 nan 0.000 0.499 16 E N 2.421 122.669 120.200 0.081 0.000 2.302 16 E HA 0.126 4.054 4.350 -0.704 0.000 0.263 16 E C -1.152 175.453 176.600 0.009 0.000 0.897 16 E CA -0.976 55.447 56.400 0.039 0.000 0.809 16 E CB 1.107 30.818 29.700 0.019 0.000 1.270 16 E HN 0.738 nan 8.360 nan 0.000 0.410 17 N N 0.985 119.700 118.700 0.024 0.000 2.293 17 N HA -0.052 4.266 4.740 -0.704 0.000 0.253 17 N C 1.190 176.690 175.510 -0.017 0.000 1.248 17 N CA 1.764 54.821 53.050 0.012 0.000 0.845 17 N CB 0.628 39.133 38.487 0.029 0.000 1.073 17 N HN 0.940 nan 8.380 nan 0.000 0.464 18 G N 0.977 109.755 108.800 -0.037 0.000 2.179 18 G HA2 -0.311 3.226 3.960 -0.704 0.000 0.260 18 G HA3 -0.311 3.226 3.960 -0.704 0.000 0.260 18 G C -0.121 174.738 174.900 -0.068 0.000 0.977 18 G CA 0.325 45.399 45.100 -0.044 0.000 0.641 18 G HN 0.571 nan 8.290 nan 0.000 0.533 19 K N 1.343 121.689 120.400 -0.090 0.000 2.206 19 K HA 0.547 4.445 4.320 -0.704 0.000 0.264 19 K C 0.682 177.187 176.600 -0.159 0.000 0.967 19 K CA 0.061 56.288 56.287 -0.100 0.000 0.844 19 K CB 1.713 34.170 32.500 -0.072 0.000 1.099 19 K HN 0.437 nan 8.250 nan 0.000 0.441 20 S N 2.616 118.232 115.700 -0.139 0.000 2.558 20 S HA 0.036 4.084 4.470 -0.704 0.000 0.291 20 S C 0.147 174.671 174.600 -0.127 0.000 1.306 20 S CA -0.225 57.879 58.200 -0.160 0.000 1.056 20 S CB 0.409 63.545 63.200 -0.106 0.000 0.836 20 S HN 0.730 nan 8.310 nan 0.000 0.504 21 N N 0.197 118.804 118.700 -0.156 0.000 3.364 21 N HA 0.533 4.851 4.740 -0.704 0.000 0.294 21 N C -2.158 173.446 175.510 0.158 0.000 1.562 21 N CA -0.690 52.408 53.050 0.080 0.000 0.862 21 N CB 1.039 39.496 38.487 -0.050 0.000 1.691 21 N HN 0.605 nan 8.380 nan 0.000 0.572 22 F N 0.986 121.120 119.950 0.307 0.000 2.547 22 F HA 0.466 4.578 4.527 -0.693 0.000 0.316 22 F C -0.243 175.534 175.800 -0.039 0.000 1.121 22 F CA -0.738 57.371 58.000 0.183 0.000 0.911 22 F CB 1.639 40.679 39.000 0.067 0.000 1.179 22 F HN 0.232 nan 8.300 nan 0.000 0.443 23 L N 5.294 126.301 121.223 -0.361 0.000 2.265 23 L HA 0.536 4.453 4.340 -0.704 0.000 0.288 23 L C -0.860 175.749 176.870 -0.435 0.000 1.058 23 L CA -0.047 54.244 54.840 -0.915 0.000 0.809 23 L CB 0.155 41.208 42.059 -1.677 0.000 1.179 23 L HN 0.451 nan 8.230 nan 0.000 0.429 24 N N 3.650 122.050 118.700 -0.499 0.000 2.384 24 N HA 0.502 4.819 4.740 -0.704 0.000 0.301 24 N C -1.481 173.799 175.510 -0.383 0.000 1.133 24 N CA -0.370 52.419 53.050 -0.436 0.000 0.853 24 N CB 1.899 39.895 38.487 -0.819 0.000 1.241 24 N HN 0.657 nan 8.380 nan 0.000 0.502 25 c N 2.635 121.181 118.600 -0.089 0.000 2.571 25 c HA 0.386 4.533 4.570 -0.704 0.000 0.343 25 c C -1.296 172.963 174.090 0.281 0.000 1.082 25 c CA -0.730 55.641 56.329 0.069 0.000 1.339 25 c CB -1.150 41.391 42.510 0.052 0.000 1.893 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 6.297 126.722 120.300 0.209 0.000 2.335 26 Y HA 0.625 4.667 4.550 -0.847 0.000 0.339 26 Y C -0.102 175.963 175.900 0.274 0.000 0.987 26 Y CA -0.511 57.767 58.100 0.296 0.000 1.140 26 Y CB 1.356 40.043 38.460 0.378 0.000 1.173 26 Y HN 0.649 nan 8.280 nan 0.000 0.486 27 V N 3.480 123.377 119.914 -0.028 0.000 2.495 27 V HA 0.947 4.645 4.120 -0.704 0.000 0.298 27 V C -0.625 175.477 176.094 0.014 0.000 1.031 27 V CA -0.318 61.985 62.300 0.005 0.000 0.871 27 V CB 0.902 32.723 31.823 -0.002 0.000 0.988 27 V HN 0.865 nan 8.190 nan 0.000 0.432 28 S N 1.688 117.446 115.700 0.097 0.000 2.615 28 S HA 0.825 4.873 4.470 -0.704 0.000 0.269 28 S C 0.589 175.299 174.600 0.184 0.000 1.161 28 S CA 0.073 58.327 58.200 0.090 0.000 0.817 28 S CB 1.167 64.231 63.200 -0.226 0.000 1.131 28 S HN 2.641 nan 8.310 nan 0.000 0.467 29 G N 0.372 109.221 108.800 0.082 0.000 2.153 29 G HA2 -0.210 3.328 3.960 -0.704 0.000 0.252 29 G HA3 -0.210 3.328 3.960 -0.704 0.000 0.252 29 G C -0.168 174.811 174.900 0.132 0.000 0.994 29 G CA 0.721 45.869 45.100 0.081 0.000 0.698 29 G HN 1.665 nan 8.290 nan 0.000 0.521 30 F N -1.032 118.979 119.950 0.102 0.000 2.411 30 F HA 0.917 5.024 4.527 -0.699 0.000 0.324 30 F C 0.225 176.219 175.800 0.324 0.000 1.086 30 F CA -1.625 56.417 58.000 0.070 0.000 1.028 30 F CB 1.313 40.218 39.000 -0.157 0.000 1.284 30 F HN 0.217 nan 8.300 nan 0.000 0.501 31 H N 0.521 119.897 119.070 0.509 0.000 3.139 31 H HA 0.254 4.387 4.556 -0.705 0.000 0.325 31 H C -3.078 172.560 175.328 0.517 0.000 1.146 31 H CA -1.303 55.059 56.048 0.522 0.000 1.351 31 H CB 2.718 32.627 29.762 0.244 0.000 2.005 31 H HN 0.502 nan 8.280 nan 0.000 0.517 32 P HA 0.008 nan 4.420 nan 0.000 0.275 32 P C 0.776 178.197 177.300 0.201 0.000 1.270 32 P CA 0.078 63.329 63.100 0.252 0.000 0.791 32 P CB 0.837 32.629 31.700 0.153 0.000 1.089 33 S N -1.525 114.030 115.700 -0.243 0.000 2.423 33 S HA -0.120 3.927 4.470 -0.704 0.000 0.231 33 S C 0.207 174.766 174.600 -0.068 0.000 1.014 33 S CA 0.518 58.421 58.200 -0.495 0.000 0.965 33 S CB -1.346 61.214 63.200 -1.067 0.000 0.785 33 S HN 0.428 nan 8.310 nan 0.000 0.495 34 D N 1.430 121.777 120.400 -0.088 0.000 2.458 34 D HA 0.544 4.762 4.640 -0.704 0.000 0.243 34 D C -0.395 175.852 176.300 -0.088 0.000 1.146 34 D CA 0.371 54.314 54.000 -0.096 0.000 0.877 34 D CB 0.596 41.323 40.800 -0.122 0.000 1.176 34 D HN 0.452 nan 8.370 nan 0.000 0.461 35 I N 0.290 120.793 120.570 -0.112 0.000 2.842 35 I HA 0.198 3.946 4.170 -0.704 0.000 0.297 35 I C -1.647 174.369 176.117 -0.169 0.000 1.380 35 I CA -0.749 60.451 61.300 -0.166 0.000 1.018 35 I CB 2.049 39.805 38.000 -0.406 0.000 1.311 35 I HN 0.247 nan 8.210 nan 0.000 0.439 36 E N 5.818 125.908 120.200 -0.183 0.000 2.102 36 E HA 0.546 4.474 4.350 -0.704 0.000 0.263 36 E C -1.825 174.607 176.600 -0.281 0.000 0.894 36 E CA -0.558 55.733 56.400 -0.182 0.000 0.746 36 E CB 1.669 31.293 29.700 -0.127 0.000 1.129 36 E HN 0.397 nan 8.360 nan 0.000 0.416 37 V N 4.923 124.571 119.914 -0.444 0.000 2.487 37 V HA 0.377 4.075 4.120 -0.704 0.000 0.298 37 V C -0.422 175.381 176.094 -0.485 0.000 1.028 37 V CA -0.790 61.123 62.300 -0.645 0.000 0.860 37 V CB 1.845 32.829 31.823 -1.398 0.000 0.991 37 V HN 0.684 nan 8.190 nan 0.000 0.427 38 D N 3.825 124.053 120.400 -0.287 0.000 2.575 38 D HA 0.587 4.805 4.640 -0.704 0.000 0.236 38 D C -0.860 175.374 176.300 -0.109 0.000 1.075 38 D CA -0.344 53.563 54.000 -0.156 0.000 0.860 38 D CB 2.965 43.707 40.800 -0.097 0.000 1.475 38 D HN 0.291 nan 8.370 nan 0.000 0.474 39 L N 1.894 123.081 121.223 -0.060 0.000 2.307 39 L HA 0.507 4.424 4.340 -0.704 0.000 0.284 39 L C -0.449 176.419 176.870 -0.003 0.000 1.023 39 L CA -0.694 54.126 54.840 -0.034 0.000 0.810 39 L CB 1.270 43.303 42.059 -0.042 0.000 1.231 39 L HN 0.118 nan 8.230 nan 0.000 0.423 40 L N 3.528 124.763 121.223 0.020 0.000 2.346 40 L HA 0.559 4.477 4.340 -0.704 0.000 0.274 40 L C -0.404 176.462 176.870 -0.008 0.000 1.007 40 L CA -0.675 54.170 54.840 0.008 0.000 0.818 40 L CB 2.108 44.163 42.059 -0.008 0.000 1.284 40 L HN 0.490 nan 8.230 nan 0.000 0.424 41 K N 2.997 123.350 120.400 -0.078 0.000 2.394 41 K HA 0.294 4.191 4.320 -0.704 0.000 0.260 41 K C -0.366 176.110 176.600 -0.205 0.000 0.967 41 K CA -0.484 55.637 56.287 -0.277 0.000 0.855 41 K CB 0.658 33.064 32.500 -0.157 0.000 1.101 41 K HN 0.634 nan 8.250 nan 0.000 0.433 42 N N 3.512 122.065 118.700 -0.246 0.000 2.714 42 N HA -0.238 4.080 4.740 -0.704 0.000 0.252 42 N C 0.605 176.070 175.510 -0.075 0.000 1.014 42 N CA 1.499 54.471 53.050 -0.130 0.000 0.735 42 N CB -1.241 37.181 38.487 -0.108 0.000 0.924 42 N HN 1.116 nan 8.380 nan 0.000 0.540 43 G N -1.684 107.078 108.800 -0.063 0.000 2.267 43 G HA2 -0.363 3.175 3.960 -0.704 0.000 0.257 43 G HA3 -0.363 3.175 3.960 -0.704 0.000 0.257 43 G C 0.082 174.963 174.900 -0.031 0.000 0.998 43 G CA 0.853 45.932 45.100 -0.036 0.000 0.620 43 G HN 0.518 nan 8.290 nan 0.000 0.529 44 E N 0.197 120.375 120.200 -0.037 0.000 2.283 44 E HA 0.647 4.575 4.350 -0.704 0.000 0.267 44 E C 0.649 177.237 176.600 -0.021 0.000 1.045 44 E CA -0.896 55.488 56.400 -0.026 0.000 0.884 44 E CB 0.570 30.256 29.700 -0.023 0.000 1.106 44 E HN 0.385 nan 8.360 nan 0.000 0.408 45 R N 2.356 122.846 120.500 -0.016 0.000 2.442 45 R HA 0.208 4.126 4.340 -0.704 0.000 0.291 45 R C -0.258 176.040 176.300 -0.004 0.000 1.069 45 R CA -0.187 55.905 56.100 -0.013 0.000 1.022 45 R CB 0.254 30.544 30.300 -0.016 0.000 0.976 45 R HN 0.521 nan 8.270 nan 0.000 0.443 46 I N 4.413 124.984 120.570 0.002 0.000 2.395 46 I HA -0.001 3.747 4.170 -0.704 0.000 0.289 46 I C 1.201 177.321 176.117 0.005 0.000 1.023 46 I CA -0.312 60.996 61.300 0.012 0.000 1.350 46 I CB 1.617 39.630 38.000 0.023 0.000 1.409 46 I HN 0.691 nan 8.210 nan 0.000 0.507 47 E N 4.239 124.442 120.200 0.005 0.000 2.051 47 E HA -0.101 3.827 4.350 -0.704 0.000 0.189 47 E C 0.859 177.458 176.600 -0.003 0.000 0.979 47 E CA 0.989 57.390 56.400 0.002 0.000 0.803 47 E CB 0.058 29.759 29.700 0.002 0.000 0.761 47 E HN 0.412 nan 8.360 nan 0.000 0.451 48 K N 1.833 122.228 120.400 -0.008 0.000 2.222 48 K HA 0.222 4.120 4.320 -0.704 0.000 0.243 48 K C -1.175 175.399 176.600 -0.043 0.000 1.160 48 K CA -0.058 56.216 56.287 -0.022 0.000 1.090 48 K CB 0.105 32.594 32.500 -0.019 0.000 1.694 48 K HN -0.209 nan 8.250 nan 0.000 0.361 49 V N 3.570 123.458 119.914 -0.043 0.000 2.448 49 V HA 0.293 3.990 4.120 -0.704 0.000 0.295 49 V C -0.172 175.838 176.094 -0.140 0.000 1.025 49 V CA -0.807 61.452 62.300 -0.068 0.000 0.859 49 V CB 1.569 33.410 31.823 0.030 0.000 0.988 49 V HN 0.648 nan 8.190 nan 0.000 0.431 50 E N 2.774 122.725 120.200 -0.415 0.000 2.259 50 E HA 0.736 4.664 4.350 -0.704 0.000 0.257 50 E C -1.246 174.943 176.600 -0.685 0.000 0.998 50 E CA -0.792 55.259 56.400 -0.582 0.000 0.866 50 E CB 2.179 31.453 29.700 -0.709 0.000 1.220 50 E HN 0.971 nan 8.360 nan 0.000 0.415 51 H N -2.607 116.168 119.070 -0.492 0.000 3.016 51 H HA 0.392 4.520 4.556 -0.714 0.000 0.362 51 H C -0.741 174.537 175.328 -0.084 0.000 1.233 51 H CA -1.017 54.764 56.048 -0.444 0.000 1.124 51 H CB 0.665 29.743 29.762 -1.139 0.000 1.850 51 H HN 0.432 nan 8.280 nan 0.000 0.549 52 S N 0.478 116.304 115.700 0.210 0.000 2.606 52 S HA 0.122 4.169 4.470 -0.704 0.000 0.257 52 S C -0.296 174.419 174.600 0.193 0.000 1.327 52 S CA -0.619 57.693 58.200 0.187 0.000 0.984 52 S CB 0.334 63.656 63.200 0.202 0.000 0.941 52 S HN 0.682 nan 8.310 nan 0.000 0.576 53 D N 0.830 121.297 120.400 0.112 0.000 2.304 53 D HA 0.230 4.447 4.640 -0.704 0.000 0.250 53 D C 0.055 176.388 176.300 0.054 0.000 1.107 53 D CA -0.428 53.624 54.000 0.088 0.000 0.885 53 D CB 0.828 41.654 40.800 0.043 0.000 1.192 53 D HN 0.469 nan 8.370 nan 0.000 0.436 54 L N 2.154 123.407 121.223 0.051 0.000 2.601 54 L HA 0.024 3.941 4.340 -0.704 0.000 0.277 54 L C 0.097 176.956 176.870 -0.019 0.000 1.219 54 L CA 1.104 55.952 54.840 0.013 0.000 0.915 54 L CB 0.079 42.144 42.059 0.009 0.000 1.160 54 L HN 0.276 nan 8.230 nan 0.000 0.494 55 S N 3.717 119.310 115.700 -0.178 0.000 2.671 55 S HA 0.873 4.921 4.470 -0.704 0.000 0.277 55 S C -1.162 173.180 174.600 -0.431 0.000 1.165 55 S CA -0.488 57.481 58.200 -0.384 0.000 0.822 55 S CB 0.886 63.733 63.200 -0.587 0.000 1.150 55 S HN 0.547 nan 8.310 nan 0.000 0.479 56 F N -0.446 119.316 119.950 -0.314 0.000 2.643 56 F HA 0.835 4.956 4.527 -0.677 0.000 0.314 56 F C -0.019 175.813 175.800 0.053 0.000 1.096 56 F CA -0.950 56.932 58.000 -0.196 0.000 0.953 56 F CB 0.756 39.575 39.000 -0.302 0.000 1.345 56 F HN 0.404 nan 8.300 nan 0.000 0.468 57 S N 0.103 115.985 115.700 0.304 0.000 2.646 57 S HA 0.286 4.334 4.470 -0.704 0.000 0.273 57 S C 0.897 175.498 174.600 0.003 0.000 1.168 57 S CA -0.817 57.477 58.200 0.156 0.000 1.013 57 S CB 0.973 64.240 63.200 0.112 0.000 1.098 57 S HN 0.752 nan 8.310 nan 0.000 0.544 58 K N 0.829 121.161 120.400 -0.113 0.000 2.288 58 K HA -0.083 3.815 4.320 -0.704 0.000 0.201 58 K C 0.944 177.272 176.600 -0.454 0.000 1.048 58 K CA 1.150 57.267 56.287 -0.283 0.000 0.956 58 K CB -0.071 32.312 32.500 -0.196 0.000 0.746 58 K HN 0.629 nan 8.250 nan 0.000 0.461 59 D N -1.688 118.560 120.400 -0.254 0.000 2.328 59 D HA -0.121 4.096 4.640 -0.704 0.000 0.226 59 D C -0.142 176.122 176.300 -0.061 0.000 1.066 59 D CA 0.028 53.918 54.000 -0.184 0.000 0.861 59 D CB -0.276 40.497 40.800 -0.045 0.000 0.912 59 D HN 0.350 nan 8.370 nan 0.000 0.521 60 W N 0.333 121.606 121.300 -0.045 0.000 1.446 60 W HA -0.295 3.945 4.660 -0.700 0.000 0.238 60 W C 0.715 177.019 176.519 -0.357 0.000 0.976 60 W CA 0.515 57.721 57.345 -0.232 0.000 0.404 60 W CB -2.242 27.037 29.460 -0.302 0.000 1.980 60 W HN 0.198 nan 8.180 nan 0.000 1.274 61 S N 1.239 116.936 115.700 -0.006 0.000 2.572 61 S HA 0.479 4.526 4.470 -0.704 0.000 0.279 61 S C -0.036 174.403 174.600 -0.269 0.000 1.341 61 S CA -0.452 57.690 58.200 -0.097 0.000 1.043 61 S CB 0.626 63.834 63.200 0.012 0.000 0.887 61 S HN 0.078 nan 8.310 nan 0.000 0.516 62 F N 1.757 121.499 119.950 -0.346 0.000 2.375 62 F HA 0.573 4.664 4.527 -0.727 0.000 0.313 62 F C 0.237 175.667 175.800 -0.617 0.000 1.176 62 F CA -0.509 57.120 58.000 -0.617 0.000 1.142 62 F CB 0.667 38.996 39.000 -1.119 0.000 1.275 62 F HN 0.767 nan 8.300 nan 0.000 0.544 63 Y N -0.737 119.496 120.300 -0.112 0.000 2.521 63 Y HA 0.772 5.405 4.550 0.139 0.000 0.332 63 Y C -2.167 173.848 175.900 0.193 0.000 1.121 63 Y CA -1.834 56.268 58.100 0.004 0.000 1.037 63 Y CB 0.799 39.241 38.460 -0.029 0.000 1.330 63 Y HN 0.479 nan 8.280 nan 0.000 0.452 64 L N 4.147 125.625 121.223 0.426 0.000 2.445 64 L HA 0.571 4.489 4.340 -0.704 0.000 0.262 64 L C -1.602 175.547 176.870 0.464 0.000 0.974 64 L CA -1.159 53.912 54.840 0.385 0.000 0.822 64 L CB 2.564 44.830 42.059 0.345 0.000 1.339 64 L HN 0.757 nan 8.230 nan 0.000 0.409 65 L N 2.379 123.860 121.223 0.430 0.000 2.298 65 L HA 0.520 4.438 4.340 -0.704 0.000 0.284 65 L C -1.383 175.701 176.870 0.356 0.000 1.013 65 L CA 0.070 55.193 54.840 0.472 0.000 0.824 65 L CB 0.779 43.062 42.059 0.372 0.000 1.221 65 L HN 0.264 nan 8.230 nan 0.000 0.418 66 Y N 5.589 126.068 120.300 0.298 0.000 2.342 66 Y HA 0.621 4.749 4.550 -0.704 0.000 0.334 66 Y C -0.532 175.493 175.900 0.209 0.000 1.067 66 Y CA -0.084 58.136 58.100 0.201 0.000 1.128 66 Y CB 1.403 39.908 38.460 0.076 0.000 1.200 66 Y HN 0.613 nan 8.280 nan 0.000 0.464 67 Y N -0.850 119.529 120.300 0.131 0.000 2.609 67 Y HA 0.777 4.903 4.550 -0.706 0.000 0.336 67 Y C -1.061 174.911 175.900 0.120 0.000 1.129 67 Y CA -1.315 56.833 58.100 0.080 0.000 1.040 67 Y CB 1.795 40.295 38.460 0.066 0.000 1.310 67 Y HN 0.510 nan 8.280 nan 0.000 0.460 68 T N 0.804 115.486 114.554 0.214 0.000 2.942 68 T HA 0.334 4.262 4.350 -0.704 0.000 0.327 68 T C -1.574 173.104 174.700 -0.037 0.000 1.360 68 T CA -0.708 61.433 62.100 0.068 0.000 1.055 68 T CB 1.426 70.259 68.868 -0.059 0.000 1.261 68 T HN 0.810 nan 8.240 nan 0.000 0.485 69 E N 2.169 122.223 120.200 -0.243 0.000 2.383 69 E HA 0.559 4.486 4.350 -0.704 0.000 0.264 69 E C -0.612 175.941 176.600 -0.077 0.000 1.050 69 E CA -0.186 55.904 56.400 -0.517 0.000 0.896 69 E CB 0.585 29.964 29.700 -0.535 0.000 0.982 69 E HN 0.456 nan 8.360 nan 0.000 0.424 70 F N -1.755 117.979 119.950 -0.360 0.000 2.799 70 F HA 0.375 4.481 4.527 -0.703 0.000 0.316 70 F C -1.605 174.079 175.800 -0.193 0.000 1.155 70 F CA -1.162 56.692 58.000 -0.243 0.000 0.916 70 F CB 0.923 39.728 39.000 -0.325 0.000 1.294 70 F HN 0.136 nan 8.300 nan 0.000 0.447 71 T N 4.224 118.499 114.554 -0.465 0.000 2.864 71 T HA 0.470 4.397 4.350 -0.704 0.000 0.310 71 T C -2.870 171.555 174.700 -0.457 0.000 1.040 71 T CA -1.123 60.671 62.100 -0.510 0.000 0.977 71 T CB 1.245 69.991 68.868 -0.203 0.000 0.976 71 T HN 0.514 nan 8.240 nan 0.000 0.459 72 P HA 0.180 nan 4.420 nan 0.000 0.268 72 P C 0.006 177.341 177.300 0.059 0.000 1.204 72 P CA -0.089 62.938 63.100 -0.121 0.000 0.768 72 P CB 0.704 32.422 31.700 0.031 0.000 0.842 73 T N -1.724 112.944 114.554 0.190 0.000 2.841 73 T HA 0.247 4.175 4.350 -0.704 0.000 0.276 73 T C 1.045 175.834 174.700 0.149 0.000 1.003 73 T CA -0.586 61.591 62.100 0.129 0.000 0.995 73 T CB 1.601 70.538 68.868 0.115 0.000 1.260 73 T HN 0.428 nan 8.240 nan 0.000 0.581 74 E N 0.211 120.469 120.200 0.096 0.000 2.112 74 E HA -0.085 3.843 4.350 -0.704 0.000 0.190 74 E C 1.837 178.487 176.600 0.083 0.000 0.979 74 E CA 0.954 57.402 56.400 0.079 0.000 0.814 74 E CB -0.008 29.721 29.700 0.048 0.000 0.762 74 E HN 0.726 nan 8.360 nan 0.000 0.460 75 K N -0.235 120.213 120.400 0.080 0.000 2.323 75 K HA 0.078 3.976 4.320 -0.704 0.000 0.197 75 K C 0.009 176.653 176.600 0.075 0.000 1.043 75 K CA 0.033 56.358 56.287 0.065 0.000 0.997 75 K CB 0.274 32.798 32.500 0.040 0.000 0.807 75 K HN -0.114 nan 8.250 nan 0.000 0.497 76 D N 3.148 123.619 120.400 0.118 0.000 2.390 76 D HA 0.060 4.277 4.640 -0.704 0.000 0.249 76 D C -0.581 175.777 176.300 0.098 0.000 1.144 76 D CA 0.450 54.492 54.000 0.070 0.000 0.880 76 D CB 1.061 41.943 40.800 0.136 0.000 1.182 76 D HN 0.241 nan 8.370 nan 0.000 0.451 77 E N 1.612 121.760 120.200 -0.087 0.000 2.204 77 E HA 0.392 4.320 4.350 -0.704 0.000 0.276 77 E C -0.787 175.685 176.600 -0.214 0.000 0.974 77 E CA -0.631 55.776 56.400 0.011 0.000 0.815 77 E CB 1.405 31.108 29.700 0.004 0.000 1.119 77 E HN 0.348 nan 8.360 nan 0.000 0.393 78 Y N 0.238 120.707 120.300 0.281 0.000 2.570 78 Y HA 0.720 4.849 4.550 -0.702 0.000 0.345 78 Y C 0.012 176.013 175.900 0.169 0.000 1.014 78 Y CA -0.735 57.472 58.100 0.179 0.000 1.063 78 Y CB 2.335 40.848 38.460 0.089 0.000 1.272 78 Y HN 0.641 nan 8.280 nan 0.000 0.477 79 A N 0.174 123.128 122.820 0.223 0.000 2.581 79 A HA 0.678 4.575 4.320 -0.704 0.000 0.290 79 A C -2.002 175.626 177.584 0.073 0.000 1.119 79 A CA -0.733 51.393 52.037 0.149 0.000 0.670 79 A CB 1.138 20.195 19.000 0.096 0.000 1.280 79 A HN 0.827 nan 8.150 nan 0.000 0.425 80 c N 0.653 119.283 118.600 0.050 0.000 2.364 80 c HA 0.809 4.957 4.570 -0.704 0.000 0.324 80 c C -0.149 173.928 174.090 -0.021 0.000 1.234 80 c CA -0.451 55.876 56.329 -0.004 0.000 1.417 80 c CB 0.348 42.860 42.510 0.002 0.000 2.101 80 c HN 0.843 nan 8.230 nan 0.000 0.466 81 R N 5.226 125.692 120.500 -0.057 0.000 2.288 81 R HA 0.706 4.624 4.340 -0.704 0.000 0.326 81 R C -1.295 174.940 176.300 -0.108 0.000 0.959 81 R CA -0.242 55.821 56.100 -0.062 0.000 0.834 81 R CB 1.056 31.325 30.300 -0.051 0.000 1.157 81 R HN 0.679 nan 8.270 nan 0.000 0.470 82 V N 3.942 123.796 119.914 -0.100 0.000 2.732 82 V HA 0.496 4.193 4.120 -0.704 0.000 0.310 82 V C -0.256 175.780 176.094 -0.097 0.000 1.053 82 V CA -0.859 61.359 62.300 -0.136 0.000 0.957 82 V CB 1.975 33.714 31.823 -0.140 0.000 1.018 82 V HN 0.753 nan 8.190 nan 0.000 0.452 83 N N 1.316 119.953 118.700 -0.104 0.000 2.331 83 N HA 0.491 4.809 4.740 -0.704 0.000 0.280 83 N C -1.639 173.865 175.510 -0.010 0.000 1.155 83 N CA -0.436 52.582 53.050 -0.053 0.000 0.822 83 N CB 2.216 40.664 38.487 -0.064 0.000 1.619 83 N HN 0.928 nan 8.380 nan 0.000 0.476 84 H N 0.646 119.653 119.070 -0.105 0.000 3.060 84 H HA 0.101 4.236 4.556 -0.703 0.000 0.330 84 H C 0.662 175.966 175.328 -0.041 0.000 1.305 84 H CA -0.177 55.813 56.048 -0.096 0.000 1.209 84 H CB 1.175 30.859 29.762 -0.131 0.000 1.913 84 H HN 0.243 nan 8.280 nan 0.000 0.534 85 V N 1.338 121.031 119.914 -0.369 0.000 2.453 85 V HA -0.206 3.492 4.120 -0.704 0.000 0.252 85 V C 1.857 177.991 176.094 0.067 0.000 1.068 85 V CA 2.607 64.827 62.300 -0.135 0.000 1.070 85 V CB -1.619 30.099 31.823 -0.175 0.000 0.664 85 V HN 0.792 nan 8.190 nan 0.000 0.461 86 T N -1.719 113.019 114.554 0.307 0.000 3.160 86 T HA 0.281 4.209 4.350 -0.704 0.000 0.257 86 T C 0.433 175.212 174.700 0.132 0.000 1.147 86 T CA 0.279 62.517 62.100 0.229 0.000 1.064 86 T CB -0.720 68.301 68.868 0.255 0.000 0.949 86 T HN 0.505 nan 8.240 nan 0.000 0.526 87 L N 1.855 123.145 121.223 0.112 0.000 2.343 87 L HA 0.390 4.308 4.340 -0.704 0.000 0.278 87 L C 1.293 178.182 176.870 0.032 0.000 0.996 87 L CA -0.837 54.038 54.840 0.058 0.000 0.831 87 L CB 1.913 43.999 42.059 0.045 0.000 1.232 87 L HN 0.074 nan 8.230 nan 0.000 0.413 88 S N 1.623 117.337 115.700 0.024 0.000 2.402 88 S HA -0.129 3.919 4.470 -0.704 0.000 0.233 88 S C 0.539 175.143 174.600 0.005 0.000 1.030 88 S CA 0.952 59.160 58.200 0.013 0.000 1.003 88 S CB -0.232 62.976 63.200 0.012 0.000 0.813 88 S HN 0.722 nan 8.310 nan 0.000 0.477 89 Q N 0.291 120.094 119.800 0.005 0.000 2.456 89 Q HA 0.422 4.339 4.340 -0.704 0.000 0.284 89 Q C -3.121 172.876 176.000 -0.006 0.000 1.061 89 Q CA -2.635 53.166 55.803 -0.003 0.000 0.799 89 Q CB 1.794 30.531 28.738 -0.002 0.000 1.445 89 Q HN 0.061 nan 8.270 nan 0.000 0.411 90 P HA -0.039 nan 4.420 nan 0.000 0.263 90 P C -0.954 176.336 177.300 -0.017 0.000 1.195 90 P CA 0.097 63.183 63.100 -0.023 0.000 0.762 90 P CB 0.529 32.210 31.700 -0.031 0.000 0.799 91 K N 4.405 124.793 120.400 -0.019 0.000 2.248 91 K HA 0.371 4.269 4.320 -0.704 0.000 0.281 91 K C -0.551 176.043 176.600 -0.010 0.000 1.054 91 K CA -0.305 55.976 56.287 -0.010 0.000 0.903 91 K CB -0.109 32.385 32.500 -0.009 0.000 1.077 91 K HN 0.373 nan 8.250 nan 0.000 0.474 92 I N 5.195 125.767 120.570 0.003 0.000 2.339 92 I HA 0.283 4.030 4.170 -0.704 0.000 0.290 92 I C -0.856 175.281 176.117 0.032 0.000 0.994 92 I CA -1.230 60.077 61.300 0.012 0.000 1.191 92 I CB 1.804 39.811 38.000 0.011 0.000 1.343 92 I HN 0.268 nan 8.210 nan 0.000 0.458 93 V N 6.885 126.828 119.914 0.048 0.000 2.409 93 V HA 0.320 4.018 4.120 -0.704 0.000 0.291 93 V C 0.117 176.278 176.094 0.111 0.000 1.020 93 V CA -0.970 61.375 62.300 0.076 0.000 0.848 93 V CB 1.658 33.534 31.823 0.089 0.000 0.990 93 V HN 0.637 nan 8.190 nan 0.000 0.430 94 K N 2.936 123.407 120.400 0.118 0.000 2.237 94 K HA 0.202 4.100 4.320 -0.704 0.000 0.270 94 K C -0.597 176.151 176.600 0.246 0.000 1.015 94 K CA -0.461 55.923 56.287 0.162 0.000 0.949 94 K CB 1.226 33.794 32.500 0.113 0.000 0.976 94 K HN 0.679 nan 8.250 nan 0.000 0.472 95 W N 3.938 125.302 121.300 0.107 0.000 2.311 95 W HA 0.073 4.311 4.660 -0.704 0.000 0.310 95 W C -0.558 176.037 176.519 0.127 0.000 1.274 95 W CA -0.234 57.185 57.345 0.124 0.000 1.215 95 W CB 0.469 30.015 29.460 0.143 0.000 1.227 95 W HN 0.430 nan 8.180 nan 0.000 0.523 96 D N 5.512 125.743 120.400 -0.282 0.000 2.408 96 D HA 0.225 4.442 4.640 -0.704 0.000 0.243 96 D C 1.071 176.970 176.300 -0.669 0.000 1.075 96 D CA -0.386 53.370 54.000 -0.408 0.000 0.832 96 D CB 1.367 42.090 40.800 -0.127 0.000 1.162 96 D HN 0.601 nan 8.370 nan 0.000 0.515 97 R N 1.851 121.855 120.500 -0.827 0.000 2.139 97 R HA -0.149 3.769 4.340 -0.704 0.000 0.243 97 R C 0.618 176.834 176.300 -0.140 0.000 1.145 97 R CA 0.931 56.708 56.100 -0.539 0.000 0.976 97 R CB 0.153 30.225 30.300 -0.380 0.000 0.866 97 R HN 0.346 nan 8.270 nan 0.000 0.449 98 D N -0.008 120.319 120.400 -0.123 0.000 2.722 98 D HA 0.193 4.410 4.640 -0.704 0.000 0.239 98 D C -0.185 176.114 176.300 -0.002 0.000 1.249 98 D CA 0.148 54.127 54.000 -0.034 0.000 0.830 98 D CB 0.202 40.979 40.800 -0.038 0.000 1.025 98 D HN 0.080 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.621 119.600 0.034 0.000 2.572 99 M HA 0.000 4.058 4.480 -0.704 0.000 0.227 99 M CA 0.000 55.338 55.300 0.063 0.000 0.988 99 M CB 0.000 32.633 32.600 0.055 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411