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 3giv_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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 I N 1.938 122.502 120.570 -0.010 0.000 2.683 1 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 1 I C -0.312 175.850 176.117 0.076 0.000 1.175 1 I CA 0.864 62.158 61.300 -0.011 0.000 1.429 1 I CB 0.454 38.384 38.000 -0.117 0.000 1.371 1 I HN 0.449 nan 8.210 nan 0.000 0.569 2 Q N 7.379 127.244 119.800 0.108 0.000 2.285 2 Q HA 0.543 4.883 4.340 -0.000 0.000 0.269 2 Q C -1.191 174.929 176.000 0.200 0.000 1.030 2 Q CA -0.867 55.056 55.803 0.201 0.000 0.788 2 Q CB 2.618 31.456 28.738 0.166 0.000 1.266 2 Q HN 0.550 nan 8.270 nan 0.000 0.438 3 R N 1.114 121.781 120.500 0.278 0.000 2.561 3 R HA 0.475 4.815 4.340 -0.000 0.000 0.297 3 R C -0.707 175.692 176.300 0.165 0.000 0.969 3 R CA -0.680 55.538 56.100 0.197 0.000 0.879 3 R CB 1.937 32.343 30.300 0.176 0.000 1.178 3 R HN 0.469 nan 8.270 nan 0.000 0.445 4 T N 4.272 118.886 114.554 0.100 0.000 2.907 4 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 4 T C -2.011 172.688 174.700 -0.002 0.000 1.017 4 T CA -1.197 60.917 62.100 0.023 0.000 1.118 4 T CB 0.625 69.522 68.868 0.048 0.000 0.948 4 T HN 0.335 nan 8.240 nan 0.000 0.531 5 P HA 0.238 nan 4.420 nan 0.000 0.275 5 P C -0.505 176.808 177.300 0.022 0.000 1.227 5 P CA -0.509 62.593 63.100 0.003 0.000 0.781 5 P CB 0.749 32.322 31.700 -0.212 0.000 0.906 6 K N 2.408 122.846 120.400 0.064 0.000 2.154 6 K HA 0.554 4.874 4.320 -0.000 0.000 0.264 6 K C 0.003 176.630 176.600 0.044 0.000 1.008 6 K CA -0.468 55.851 56.287 0.053 0.000 0.937 6 K CB 0.574 33.114 32.500 0.067 0.000 1.002 6 K HN 0.429 nan 8.250 nan 0.000 0.469 7 I N 1.963 122.572 120.570 0.066 0.000 2.534 7 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 7 I C -0.841 175.371 176.117 0.160 0.000 1.077 7 I CA -0.641 60.712 61.300 0.088 0.000 1.051 7 I CB 2.032 40.061 38.000 0.048 0.000 1.234 7 I HN 0.403 nan 8.210 nan 0.000 0.425 8 Q N 5.341 125.301 119.800 0.268 0.000 2.340 8 Q HA 0.654 4.994 4.340 -0.000 0.000 0.268 8 Q C -1.323 174.977 176.000 0.499 0.000 1.031 8 Q CA -0.897 55.121 55.803 0.359 0.000 0.804 8 Q CB 3.497 32.437 28.738 0.336 0.000 1.286 8 Q HN 0.410 nan 8.270 nan 0.000 0.448 9 V N 3.516 123.697 119.914 0.445 0.000 2.448 9 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 9 V C -0.966 175.466 176.094 0.563 0.000 1.025 9 V CA -0.761 61.759 62.300 0.366 0.000 0.859 9 V CB 0.193 32.176 31.823 0.266 0.000 0.988 9 V HN 0.760 nan 8.190 nan 0.000 0.431 10 Y N 1.544 121.967 120.300 0.205 0.000 2.702 10 Y HA 0.741 5.291 4.550 -0.000 0.000 0.336 10 Y C -0.367 175.577 175.900 0.073 0.000 1.203 10 Y CA -1.229 57.050 58.100 0.299 0.000 1.072 10 Y CB 0.874 39.471 38.460 0.228 0.000 1.327 10 Y HN 0.590 nan 8.280 nan 0.000 0.456 11 S N 1.307 117.192 115.700 0.309 0.000 2.617 11 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 11 S C 0.830 175.559 174.600 0.216 0.000 1.189 11 S CA -0.445 57.848 58.200 0.155 0.000 1.036 11 S CB 2.135 65.568 63.200 0.388 0.000 1.014 11 S HN 1.055 nan 8.310 nan 0.000 0.522 12 R N 0.829 121.410 120.500 0.135 0.000 2.073 12 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 12 R C 0.247 176.460 176.300 -0.145 0.000 1.134 12 R CA 1.218 57.311 56.100 -0.011 0.000 0.952 12 R CB -0.246 30.007 30.300 -0.079 0.000 0.850 12 R HN 0.802 nan 8.270 nan 0.000 0.433 13 H N -0.385 118.791 119.070 0.178 0.000 2.651 13 H HA 0.317 4.873 4.556 -0.000 0.000 0.353 13 H C -2.272 173.159 175.328 0.170 0.000 1.178 13 H CA -2.579 53.554 56.048 0.142 0.000 1.224 13 H CB 0.959 30.787 29.762 0.109 0.000 1.702 13 H HN 0.033 nan 8.280 nan 0.000 0.550 14 P HA -0.067 nan 4.420 nan 0.000 0.259 14 P C -0.629 176.800 177.300 0.215 0.000 1.163 14 P CA 0.296 63.522 63.100 0.210 0.000 0.760 14 P CB 0.132 31.919 31.700 0.145 0.000 0.762 15 A N 4.186 127.163 122.820 0.262 0.000 2.491 15 A HA 0.140 4.460 4.320 -0.000 0.000 0.261 15 A C 0.226 177.891 177.584 0.135 0.000 1.101 15 A CA 0.181 52.377 52.037 0.265 0.000 0.772 15 A CB -0.285 18.999 19.000 0.474 0.000 1.043 15 A HN 0.529 nan 8.150 nan 0.000 0.501 16 E N 2.623 122.861 120.200 0.064 0.000 2.218 16 E HA 0.182 4.532 4.350 -0.000 0.000 0.263 16 E C -1.006 175.592 176.600 -0.004 0.000 0.879 16 E CA -1.067 55.350 56.400 0.029 0.000 0.762 16 E CB 1.236 30.942 29.700 0.011 0.000 1.166 16 E HN 0.697 nan 8.360 nan 0.000 0.415 17 N N 1.419 120.126 118.700 0.013 0.000 2.411 17 N HA 0.053 4.793 4.740 -0.000 0.000 0.261 17 N C 1.020 176.515 175.510 -0.024 0.000 1.248 17 N CA 1.280 54.331 53.050 0.002 0.000 0.885 17 N CB 0.938 39.441 38.487 0.026 0.000 1.062 17 N HN 0.930 nan 8.380 nan 0.000 0.471 18 G N 1.284 110.055 108.800 -0.048 0.000 2.176 18 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 18 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 18 G C -0.195 174.660 174.900 -0.075 0.000 0.979 18 G CA 0.013 45.081 45.100 -0.052 0.000 0.641 18 G HN 0.554 nan 8.290 nan 0.000 0.530 19 K N 1.412 121.754 120.400 -0.098 0.000 2.206 19 K HA 0.564 4.884 4.320 -0.000 0.000 0.264 19 K C 0.631 177.131 176.600 -0.167 0.000 0.967 19 K CA 0.038 56.260 56.287 -0.107 0.000 0.844 19 K CB 1.881 34.333 32.500 -0.080 0.000 1.099 19 K HN 0.444 nan 8.250 nan 0.000 0.441 20 S N 2.577 118.186 115.700 -0.152 0.000 2.573 20 S HA 0.156 4.626 4.470 -0.000 0.000 0.277 20 S C 0.127 174.633 174.600 -0.157 0.000 1.346 20 S CA -0.315 57.776 58.200 -0.182 0.000 1.034 20 S CB 0.598 63.717 63.200 -0.135 0.000 0.879 20 S HN 0.739 nan 8.310 nan 0.000 0.528 21 N N -0.362 118.233 118.700 -0.175 0.000 3.308 21 N HA 0.499 5.239 4.740 -0.000 0.000 0.276 21 N C -2.217 173.339 175.510 0.077 0.000 1.533 21 N CA -0.677 52.401 53.050 0.046 0.000 0.878 21 N CB 0.997 39.444 38.487 -0.067 0.000 1.566 21 N HN 0.600 nan 8.380 nan 0.000 0.546 22 F N 0.850 120.966 119.950 0.277 0.000 2.540 22 F HA 0.515 5.042 4.527 0.000 0.000 0.317 22 F C -0.091 175.681 175.800 -0.048 0.000 1.104 22 F CA -0.740 57.357 58.000 0.162 0.000 0.913 22 F CB 1.614 40.650 39.000 0.059 0.000 1.170 22 F HN 0.221 nan 8.300 nan 0.000 0.450 23 L N 4.785 125.795 121.223 -0.355 0.000 2.264 23 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 23 L C -0.897 175.720 176.870 -0.421 0.000 1.044 23 L CA -0.167 54.135 54.840 -0.896 0.000 0.807 23 L CB 0.227 41.301 42.059 -1.641 0.000 1.192 23 L HN 0.444 nan 8.230 nan 0.000 0.425 24 N N 3.635 122.032 118.700 -0.504 0.000 2.362 24 N HA 0.400 5.140 4.740 -0.000 0.000 0.298 24 N C -1.398 173.881 175.510 -0.385 0.000 1.048 24 N CA -0.319 52.459 53.050 -0.454 0.000 0.858 24 N CB 1.841 39.756 38.487 -0.955 0.000 1.218 24 N HN 0.602 nan 8.380 nan 0.000 0.488 25 c N 3.745 122.313 118.600 -0.053 0.000 2.321 25 c HA 0.406 4.976 4.570 -0.000 0.000 0.323 25 c C -0.967 173.313 174.090 0.315 0.000 1.191 25 c CA -0.761 55.630 56.329 0.103 0.000 1.455 25 c CB -1.375 41.169 42.510 0.056 0.000 2.083 25 c HN 0.660 nan 8.230 nan 0.000 0.442 26 Y N 6.668 127.141 120.300 0.289 0.000 2.367 26 Y HA 0.573 5.123 4.550 -0.000 0.000 0.342 26 Y C -0.057 176.019 175.900 0.293 0.000 0.979 26 Y CA -0.538 57.773 58.100 0.351 0.000 1.161 26 Y CB 1.143 39.872 38.460 0.448 0.000 1.155 26 Y HN 0.642 nan 8.280 nan 0.000 0.503 27 V N 3.622 123.488 119.914 -0.079 0.000 2.459 27 V HA 0.937 5.057 4.120 -0.000 0.000 0.295 27 V C -0.559 175.520 176.094 -0.024 0.000 1.029 27 V CA -0.309 61.964 62.300 -0.045 0.000 0.874 27 V CB 0.913 32.710 31.823 -0.043 0.000 0.985 27 V HN 0.845 nan 8.190 nan 0.000 0.438 28 S N 1.739 117.481 115.700 0.070 0.000 2.596 28 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 28 S C 0.559 175.274 174.600 0.192 0.000 1.155 28 S CA 0.044 58.289 58.200 0.077 0.000 0.827 28 S CB 1.244 64.319 63.200 -0.207 0.000 1.130 28 S HN 2.649 nan 8.310 nan 0.000 0.467 29 G N 0.459 109.313 108.800 0.090 0.000 2.153 29 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 29 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 29 G C -0.200 174.774 174.900 0.124 0.000 0.994 29 G CA 0.600 45.748 45.100 0.079 0.000 0.698 29 G HN 1.682 nan 8.290 nan 0.000 0.521 30 F N -0.613 119.386 119.950 0.081 0.000 2.403 30 F HA 0.905 5.432 4.527 0.000 0.000 0.326 30 F C 0.171 176.156 175.800 0.308 0.000 1.081 30 F CA -1.795 56.228 58.000 0.040 0.000 1.041 30 F CB 1.310 40.162 39.000 -0.245 0.000 1.234 30 F HN 0.191 nan 8.300 nan 0.000 0.503 31 H N 1.277 120.608 119.070 0.435 0.000 3.123 31 H HA 0.303 4.859 4.556 -0.000 0.000 0.346 31 H C -3.016 172.607 175.328 0.492 0.000 1.138 31 H CA -1.443 54.885 56.048 0.467 0.000 1.273 31 H CB 2.978 32.870 29.762 0.217 0.000 1.926 31 H HN 0.477 nan 8.280 nan 0.000 0.524 32 P HA 0.062 nan 4.420 nan 0.000 0.293 32 P C 0.599 178.040 177.300 0.236 0.000 1.298 32 P CA -0.064 63.173 63.100 0.229 0.000 0.757 32 P CB 0.852 32.649 31.700 0.163 0.000 1.262 33 S N -2.925 112.689 115.700 -0.144 0.000 2.501 33 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 33 S C 0.481 175.063 174.600 -0.030 0.000 0.997 33 S CA 0.094 58.090 58.200 -0.340 0.000 0.919 33 S CB -0.876 61.635 63.200 -1.147 0.000 0.778 33 S HN 0.267 nan 8.310 nan 0.000 0.523 34 D N 1.915 122.288 120.400 -0.045 0.000 2.412 34 D HA 0.384 5.024 4.640 -0.000 0.000 0.257 34 D C -0.562 175.721 176.300 -0.029 0.000 1.217 34 D CA 0.639 54.605 54.000 -0.056 0.000 0.897 34 D CB 0.409 41.158 40.800 -0.084 0.000 1.132 34 D HN 0.438 nan 8.370 nan 0.000 0.493 35 I N 1.293 121.826 120.570 -0.062 0.000 2.775 35 I HA 0.187 4.357 4.170 -0.000 0.000 0.295 35 I C -1.163 174.859 176.117 -0.158 0.000 1.287 35 I CA -0.688 60.538 61.300 -0.124 0.000 1.029 35 I CB 1.782 39.564 38.000 -0.363 0.000 1.282 35 I HN 0.103 nan 8.210 nan 0.000 0.426 36 E N 6.242 126.337 120.200 -0.175 0.000 2.158 36 E HA 0.559 4.909 4.350 -0.000 0.000 0.271 36 E C -1.479 174.949 176.600 -0.286 0.000 0.911 36 E CA -0.763 55.525 56.400 -0.187 0.000 0.767 36 E CB 2.754 32.379 29.700 -0.126 0.000 1.120 36 E HN 0.269 nan 8.360 nan 0.000 0.405 37 V N 3.667 123.326 119.914 -0.426 0.000 2.482 37 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 37 V C -0.670 175.147 176.094 -0.462 0.000 1.026 37 V CA -0.864 61.073 62.300 -0.605 0.000 0.856 37 V CB 1.741 32.789 31.823 -1.292 0.000 1.001 37 V HN 0.666 nan 8.190 nan 0.000 0.424 38 D N 4.273 124.514 120.400 -0.264 0.000 2.457 38 D HA 0.628 5.268 4.640 -0.000 0.000 0.240 38 D C -0.768 175.470 176.300 -0.104 0.000 1.041 38 D CA -0.380 53.531 54.000 -0.147 0.000 0.861 38 D CB 3.186 43.932 40.800 -0.090 0.000 1.394 38 D HN 0.296 nan 8.370 nan 0.000 0.473 39 L N 1.671 122.861 121.223 -0.056 0.000 2.317 39 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 39 L C -0.395 176.477 176.870 0.003 0.000 1.024 39 L CA -0.687 54.138 54.840 -0.026 0.000 0.810 39 L CB 1.228 43.267 42.059 -0.034 0.000 1.240 39 L HN 0.111 nan 8.230 nan 0.000 0.427 40 L N 3.408 124.647 121.223 0.026 0.000 2.346 40 L HA 0.577 4.917 4.340 -0.000 0.000 0.274 40 L C -0.421 176.440 176.870 -0.015 0.000 1.007 40 L CA -0.669 54.175 54.840 0.006 0.000 0.818 40 L CB 2.055 44.110 42.059 -0.007 0.000 1.284 40 L HN 0.493 nan 8.230 nan 0.000 0.424 41 K N 3.057 123.397 120.400 -0.100 0.000 2.483 41 K HA 0.289 4.609 4.320 -0.000 0.000 0.256 41 K C -0.552 175.913 176.600 -0.226 0.000 0.961 41 K CA -0.489 55.602 56.287 -0.327 0.000 0.873 41 K CB 0.633 33.004 32.500 -0.216 0.000 1.107 41 K HN 0.668 nan 8.250 nan 0.000 0.432 42 N N 3.313 121.866 118.700 -0.245 0.000 2.714 42 N HA -0.224 4.516 4.740 -0.000 0.000 0.252 42 N C 0.530 175.996 175.510 -0.074 0.000 1.014 42 N CA 1.485 54.458 53.050 -0.127 0.000 0.735 42 N CB -1.264 37.160 38.487 -0.106 0.000 0.924 42 N HN 1.117 nan 8.380 nan 0.000 0.540 43 G N -0.643 108.120 108.800 -0.062 0.000 2.205 43 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.261 43 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.261 43 G C -0.195 174.685 174.900 -0.033 0.000 0.980 43 G CA 0.687 45.766 45.100 -0.035 0.000 0.632 43 G HN 0.699 nan 8.290 nan 0.000 0.533 44 E N 0.447 120.622 120.200 -0.042 0.000 2.133 44 E HA 0.525 4.875 4.350 -0.000 0.000 0.274 44 E C 0.614 177.200 176.600 -0.023 0.000 0.930 44 E CA -1.039 55.343 56.400 -0.030 0.000 0.770 44 E CB 0.583 30.264 29.700 -0.031 0.000 1.104 44 E HN 0.331 nan 8.360 nan 0.000 0.403 45 R N 5.062 125.552 120.500 -0.017 0.000 2.502 45 R HA 0.063 4.403 4.340 -0.000 0.000 0.292 45 R C -0.238 176.061 176.300 -0.003 0.000 0.998 45 R CA 0.006 56.099 56.100 -0.013 0.000 1.056 45 R CB 0.267 30.557 30.300 -0.016 0.000 0.939 45 R HN 0.573 nan 8.270 nan 0.000 0.411 46 I N 4.919 125.493 120.570 0.006 0.000 2.441 46 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 46 I C 1.156 177.280 176.117 0.011 0.000 1.049 46 I CA 0.209 61.520 61.300 0.018 0.000 1.381 46 I CB 1.425 39.446 38.000 0.034 0.000 1.409 46 I HN 0.739 nan 8.210 nan 0.000 0.523 47 E N 4.231 124.438 120.200 0.011 0.000 2.190 47 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 47 E C 0.598 177.202 176.600 0.007 0.000 0.978 47 E CA 0.487 56.892 56.400 0.008 0.000 0.839 47 E CB 0.279 29.982 29.700 0.006 0.000 0.787 47 E HN 0.399 nan 8.360 nan 0.000 0.473 48 K N 2.044 122.446 120.400 0.004 0.000 2.265 48 K HA 0.226 4.546 4.320 -0.000 0.000 0.242 48 K C -1.343 175.244 176.600 -0.022 0.000 1.137 48 K CA -0.122 56.161 56.287 -0.007 0.000 1.082 48 K CB 0.532 33.031 32.500 -0.003 0.000 1.731 48 K HN -0.135 nan 8.250 nan 0.000 0.392 49 V N 3.071 122.971 119.914 -0.023 0.000 2.409 49 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 49 V C -0.202 175.821 176.094 -0.119 0.000 1.020 49 V CA -0.880 61.392 62.300 -0.046 0.000 0.848 49 V CB 1.681 33.528 31.823 0.041 0.000 0.990 49 V HN 0.558 nan 8.190 nan 0.000 0.430 50 E N 3.114 123.084 120.200 -0.383 0.000 2.250 50 E HA 0.689 5.039 4.350 -0.000 0.000 0.265 50 E C -1.017 175.149 176.600 -0.724 0.000 1.033 50 E CA -0.697 55.344 56.400 -0.597 0.000 0.888 50 E CB 1.649 30.875 29.700 -0.791 0.000 1.151 50 E HN 0.959 nan 8.360 nan 0.000 0.412 51 H N -2.389 116.342 119.070 -0.564 0.000 2.985 51 H HA 0.475 5.031 4.556 -0.000 0.000 0.360 51 H C -0.718 174.529 175.328 -0.134 0.000 1.221 51 H CA -1.133 54.601 56.048 -0.524 0.000 1.121 51 H CB 0.857 29.909 29.762 -1.183 0.000 1.854 51 H HN 0.438 nan 8.280 nan 0.000 0.551 52 S N 0.317 116.097 115.700 0.133 0.000 2.617 52 S HA 0.130 4.600 4.470 -0.000 0.000 0.259 52 S C -0.315 174.354 174.600 0.114 0.000 1.301 52 S CA -0.791 57.491 58.200 0.137 0.000 0.984 52 S CB 0.426 63.739 63.200 0.187 0.000 0.954 52 S HN 0.675 nan 8.310 nan 0.000 0.572 53 D N 0.943 121.383 120.400 0.066 0.000 2.351 53 D HA 0.199 4.839 4.640 -0.000 0.000 0.251 53 D C 0.055 176.375 176.300 0.034 0.000 1.137 53 D CA -0.333 53.697 54.000 0.050 0.000 0.879 53 D CB 0.741 41.553 40.800 0.020 0.000 1.181 53 D HN 0.488 nan 8.370 nan 0.000 0.448 54 L N 2.275 123.525 121.223 0.044 0.000 2.601 54 L HA 0.013 4.353 4.340 -0.000 0.000 0.277 54 L C 0.221 177.080 176.870 -0.019 0.000 1.219 54 L CA 1.105 55.953 54.840 0.014 0.000 0.915 54 L CB 0.206 42.269 42.059 0.006 0.000 1.160 54 L HN 0.268 nan 8.230 nan 0.000 0.494 55 S N 3.659 119.248 115.700 -0.184 0.000 2.794 55 S HA 0.886 5.356 4.470 -0.000 0.000 0.299 55 S C -1.145 173.283 174.600 -0.287 0.000 1.179 55 S CA -0.444 57.564 58.200 -0.321 0.000 0.838 55 S CB 0.928 63.816 63.200 -0.520 0.000 1.206 55 S HN 0.537 nan 8.310 nan 0.000 0.523 56 F N -0.752 119.070 119.950 -0.214 0.000 2.662 56 F HA 0.825 5.352 4.527 0.000 0.000 0.312 56 F C -0.246 175.635 175.800 0.135 0.000 1.113 56 F CA -0.928 57.014 58.000 -0.097 0.000 0.951 56 F CB 0.916 39.745 39.000 -0.285 0.000 1.344 56 F HN 0.381 nan 8.300 nan 0.000 0.462 57 S N 0.472 116.369 115.700 0.329 0.000 2.713 57 S HA 0.261 4.731 4.470 -0.000 0.000 0.277 57 S C 1.062 175.652 174.600 -0.017 0.000 1.168 57 S CA -0.703 57.579 58.200 0.138 0.000 0.994 57 S CB 1.416 64.667 63.200 0.085 0.000 1.054 57 S HN 0.837 nan 8.310 nan 0.000 0.555 58 K N 1.018 121.343 120.400 -0.125 0.000 2.152 58 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 58 K C 0.876 177.211 176.600 -0.442 0.000 1.048 58 K CA 1.927 58.050 56.287 -0.274 0.000 0.933 58 K CB -0.308 32.080 32.500 -0.186 0.000 0.721 58 K HN 0.683 nan 8.250 nan 0.000 0.447 59 D N -1.819 118.425 120.400 -0.261 0.000 2.349 59 D HA -0.139 4.501 4.640 -0.000 0.000 0.224 59 D C -0.055 176.174 176.300 -0.117 0.000 1.029 59 D CA 0.252 54.128 54.000 -0.207 0.000 0.879 59 D CB -0.449 40.318 40.800 -0.054 0.000 0.906 59 D HN 0.540 nan 8.370 nan 0.000 0.528 60 W N -0.027 121.246 121.300 -0.045 0.000 1.273 60 W HA -0.266 4.394 4.660 -0.000 0.000 0.240 60 W C 0.309 176.609 176.519 -0.366 0.000 0.987 60 W CA 0.394 57.589 57.345 -0.249 0.000 0.393 60 W CB -2.284 26.987 29.460 -0.316 0.000 1.994 60 W HN 0.178 nan 8.180 nan 0.000 1.170 61 S N 1.066 116.747 115.700 -0.030 0.000 2.565 61 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 61 S C -0.159 174.295 174.600 -0.243 0.000 1.326 61 S CA -0.589 57.545 58.200 -0.110 0.000 1.045 61 S CB 0.704 63.906 63.200 0.003 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 2.016 121.772 119.950 -0.323 0.000 2.380 62 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 62 F C 0.356 175.806 175.800 -0.584 0.000 1.136 62 F CA -0.529 57.130 58.000 -0.569 0.000 1.171 62 F CB 0.535 38.946 39.000 -0.983 0.000 1.230 62 F HN 0.756 nan 8.300 nan 0.000 0.554 63 Y N -0.477 119.791 120.300 -0.054 0.000 2.562 63 Y HA 0.851 5.401 4.550 -0.000 0.000 0.345 63 Y C -1.971 174.078 175.900 0.249 0.000 1.045 63 Y CA -1.821 56.319 58.100 0.065 0.000 1.028 63 Y CB 1.258 39.752 38.460 0.057 0.000 1.297 63 Y HN 0.459 nan 8.280 nan 0.000 0.463 64 L N 3.391 124.879 121.223 0.440 0.000 2.466 64 L HA 0.513 4.853 4.340 -0.000 0.000 0.258 64 L C -1.719 175.446 176.870 0.492 0.000 0.973 64 L CA -1.027 54.054 54.840 0.402 0.000 0.826 64 L CB 2.621 44.911 42.059 0.386 0.000 1.372 64 L HN 0.740 nan 8.230 nan 0.000 0.409 65 L N 2.071 123.569 121.223 0.458 0.000 2.305 65 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 65 L C -1.405 175.684 176.870 0.365 0.000 1.013 65 L CA 0.057 55.195 54.840 0.496 0.000 0.819 65 L CB 0.908 43.221 42.059 0.423 0.000 1.227 65 L HN 0.275 nan 8.230 nan 0.000 0.417 66 Y N 5.406 125.884 120.300 0.298 0.000 2.360 66 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 66 Y C -0.624 175.394 175.900 0.196 0.000 1.039 66 Y CA -0.148 58.063 58.100 0.186 0.000 1.109 66 Y CB 1.481 39.981 38.460 0.066 0.000 1.201 66 Y HN 0.594 nan 8.280 nan 0.000 0.458 67 Y N -0.946 119.434 120.300 0.134 0.000 2.609 67 Y HA 0.772 5.322 4.550 0.000 0.000 0.336 67 Y C -1.024 174.939 175.900 0.105 0.000 1.129 67 Y CA -1.276 56.865 58.100 0.069 0.000 1.040 67 Y CB 1.802 40.294 38.460 0.053 0.000 1.310 67 Y HN 0.507 nan 8.280 nan 0.000 0.460 68 T N 1.055 115.743 114.554 0.224 0.000 2.932 68 T HA 0.285 4.635 4.350 -0.000 0.000 0.318 68 T C -1.562 173.153 174.700 0.026 0.000 1.265 68 T CA -0.751 61.413 62.100 0.106 0.000 1.036 68 T CB 1.416 70.269 68.868 -0.025 0.000 1.209 68 T HN 0.790 nan 8.240 nan 0.000 0.484 69 E N 2.491 122.581 120.200 -0.183 0.000 2.414 69 E HA 0.438 4.788 4.350 -0.000 0.000 0.263 69 E C -0.662 175.865 176.600 -0.122 0.000 1.000 69 E CA 0.074 56.157 56.400 -0.530 0.000 0.914 69 E CB 0.425 29.821 29.700 -0.507 0.000 0.948 69 E HN 0.419 nan 8.360 nan 0.000 0.444 70 F N -1.091 118.621 119.950 -0.397 0.000 2.668 70 F HA 0.437 4.964 4.527 -0.000 0.000 0.309 70 F C -1.168 174.489 175.800 -0.237 0.000 1.117 70 F CA -1.392 56.433 58.000 -0.292 0.000 0.951 70 F CB 1.157 39.904 39.000 -0.422 0.000 1.323 70 F HN 0.041 nan 8.300 nan 0.000 0.451 71 T N 4.631 118.966 114.554 -0.366 0.000 2.893 71 T HA 0.455 4.805 4.350 -0.000 0.000 0.324 71 T C -2.733 171.699 174.700 -0.447 0.000 1.082 71 T CA -1.093 60.737 62.100 -0.449 0.000 0.983 71 T CB 1.013 69.767 68.868 -0.191 0.000 1.005 71 T HN 0.449 nan 8.240 nan 0.000 0.475 72 P HA 0.261 nan 4.420 nan 0.000 0.269 72 P C -0.090 177.212 177.300 0.003 0.000 1.215 72 P CA -0.171 62.787 63.100 -0.236 0.000 0.780 72 P CB 0.689 32.311 31.700 -0.130 0.000 0.898 73 T N -3.036 111.611 114.554 0.154 0.000 2.742 73 T HA 0.267 4.617 4.350 -0.000 0.000 0.282 73 T C 0.962 175.747 174.700 0.142 0.000 1.025 73 T CA -0.624 61.544 62.100 0.114 0.000 1.020 73 T CB 1.508 70.437 68.868 0.102 0.000 1.317 73 T HN 0.397 nan 8.240 nan 0.000 0.538 74 E N 0.270 120.525 120.200 0.092 0.000 2.107 74 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 74 E C 1.816 178.469 176.600 0.088 0.000 0.982 74 E CA 1.055 57.502 56.400 0.078 0.000 0.809 74 E CB 0.037 29.765 29.700 0.047 0.000 0.756 74 E HN 0.666 nan 8.360 nan 0.000 0.459 75 K N -0.314 120.139 120.400 0.088 0.000 2.335 75 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 75 K C -0.013 176.635 176.600 0.079 0.000 1.058 75 K CA -0.040 56.288 56.287 0.070 0.000 0.988 75 K CB 0.220 32.746 32.500 0.044 0.000 0.880 75 K HN -0.122 nan 8.250 nan 0.000 0.513 76 D N 3.115 123.586 120.400 0.118 0.000 2.425 76 D HA 0.077 4.717 4.640 -0.000 0.000 0.247 76 D C -0.665 175.692 176.300 0.095 0.000 1.147 76 D CA 0.530 54.568 54.000 0.062 0.000 0.879 76 D CB 1.085 41.950 40.800 0.108 0.000 1.179 76 D HN 0.190 nan 8.370 nan 0.000 0.456 77 E N 1.277 121.439 120.200 -0.063 0.000 2.204 77 E HA 0.359 4.709 4.350 -0.000 0.000 0.276 77 E C -0.819 175.674 176.600 -0.180 0.000 0.974 77 E CA -0.563 55.854 56.400 0.029 0.000 0.815 77 E CB 1.195 30.910 29.700 0.026 0.000 1.119 77 E HN 0.335 nan 8.360 nan 0.000 0.393 78 Y N 0.520 120.984 120.300 0.275 0.000 2.524 78 Y HA 0.734 5.284 4.550 0.000 0.000 0.344 78 Y C -0.002 176.003 175.900 0.175 0.000 1.012 78 Y CA -0.796 57.413 58.100 0.182 0.000 1.068 78 Y CB 2.265 40.781 38.460 0.092 0.000 1.249 78 Y HN 0.584 nan 8.280 nan 0.000 0.468 79 A N 0.506 123.460 122.820 0.223 0.000 2.610 79 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 79 A C -1.899 175.732 177.584 0.078 0.000 1.086 79 A CA -0.743 51.385 52.037 0.152 0.000 0.677 79 A CB 1.071 20.129 19.000 0.097 0.000 1.278 79 A HN 0.832 nan 8.150 nan 0.000 0.414 80 c N 0.656 119.289 118.600 0.056 0.000 2.382 80 c HA 0.849 5.419 4.570 -0.000 0.000 0.327 80 c C 0.046 174.125 174.090 -0.019 0.000 1.250 80 c CA -0.442 55.886 56.329 -0.001 0.000 1.707 80 c CB 0.540 43.053 42.510 0.004 0.000 2.272 80 c HN 0.872 nan 8.230 nan 0.000 0.506 81 R N 4.565 125.030 120.500 -0.059 0.000 2.393 81 R HA 0.729 5.069 4.340 -0.000 0.000 0.315 81 R C -1.700 174.532 176.300 -0.113 0.000 0.952 81 R CA -0.328 55.733 56.100 -0.065 0.000 0.842 81 R CB 1.345 31.613 30.300 -0.054 0.000 1.163 81 R HN 0.661 nan 8.270 nan 0.000 0.450 82 V N 4.364 124.216 119.914 -0.102 0.000 2.495 82 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 82 V C -0.542 175.496 176.094 -0.095 0.000 1.031 82 V CA -0.897 61.320 62.300 -0.139 0.000 0.871 82 V CB 1.736 33.470 31.823 -0.148 0.000 0.988 82 V HN 0.719 nan 8.190 nan 0.000 0.432 83 N N 2.479 121.119 118.700 -0.100 0.000 2.238 83 N HA 0.562 5.302 4.740 -0.000 0.000 0.302 83 N C -1.288 174.214 175.510 -0.014 0.000 1.072 83 N CA -0.440 52.580 53.050 -0.050 0.000 0.792 83 N CB 1.657 40.111 38.487 -0.055 0.000 1.425 83 N HN 0.887 nan 8.380 nan 0.000 0.478 84 H N 1.795 120.807 119.070 -0.096 0.000 3.060 84 H HA 0.125 4.681 4.556 -0.000 0.000 0.330 84 H C -0.131 175.178 175.328 -0.031 0.000 1.305 84 H CA -0.449 55.550 56.048 -0.082 0.000 1.209 84 H CB 1.399 31.095 29.762 -0.110 0.000 1.913 84 H HN 0.288 nan 8.280 nan 0.000 0.534 85 V N 3.340 122.977 119.914 -0.461 0.000 2.546 85 V HA -0.222 3.898 4.120 -0.000 0.000 0.254 85 V C 1.970 178.056 176.094 -0.014 0.000 1.076 85 V CA 3.148 65.323 62.300 -0.209 0.000 1.087 85 V CB -0.603 31.075 31.823 -0.242 0.000 0.674 85 V HN 0.874 nan 8.190 nan 0.000 0.470 86 T N -2.240 112.412 114.554 0.163 0.000 3.113 86 T HA 0.207 4.557 4.350 -0.000 0.000 0.256 86 T C 0.520 175.290 174.700 0.117 0.000 1.131 86 T CA 0.124 62.336 62.100 0.187 0.000 1.074 86 T CB -0.322 68.721 68.868 0.291 0.000 0.944 86 T HN 0.372 nan 8.240 nan 0.000 0.516 87 L N 2.366 123.648 121.223 0.097 0.000 2.296 87 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 87 L C 1.506 178.392 176.870 0.027 0.000 1.023 87 L CA -0.732 54.141 54.840 0.055 0.000 0.812 87 L CB 1.776 43.864 42.059 0.048 0.000 1.223 87 L HN 0.156 nan 8.230 nan 0.000 0.421 88 S N 1.548 117.261 115.700 0.021 0.000 2.453 88 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 88 S C 0.439 175.042 174.600 0.004 0.000 1.005 88 S CA 0.184 58.390 58.200 0.011 0.000 0.949 88 S CB -0.134 63.073 63.200 0.011 0.000 0.774 88 S HN 0.750 nan 8.310 nan 0.000 0.510 89 Q N -0.300 119.502 119.800 0.005 0.000 2.418 89 Q HA 0.619 4.959 4.340 -0.000 0.000 0.282 89 Q C -3.507 172.491 176.000 -0.003 0.000 1.044 89 Q CA -2.629 53.173 55.803 -0.002 0.000 0.813 89 Q CB 0.754 29.491 28.738 -0.001 0.000 1.428 89 Q HN -0.068 nan 8.270 nan 0.000 0.402 90 P HA 0.017 nan 4.420 nan 0.000 0.264 90 P C -1.133 176.158 177.300 -0.015 0.000 1.193 90 P CA -0.026 63.061 63.100 -0.020 0.000 0.763 90 P CB 0.419 32.102 31.700 -0.029 0.000 0.810 91 K N 3.858 124.247 120.400 -0.018 0.000 2.227 91 K HA 0.408 4.728 4.320 -0.000 0.000 0.280 91 K C -0.807 175.786 176.600 -0.010 0.000 1.041 91 K CA -0.136 56.146 56.287 -0.009 0.000 0.905 91 K CB 0.026 32.522 32.500 -0.006 0.000 1.068 91 K HN 0.338 nan 8.250 nan 0.000 0.470 92 I N 5.060 125.632 120.570 0.003 0.000 2.339 92 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 92 I C -0.875 175.260 176.117 0.031 0.000 0.994 92 I CA -1.181 60.126 61.300 0.012 0.000 1.191 92 I CB 1.774 39.782 38.000 0.012 0.000 1.343 92 I HN 0.251 nan 8.210 nan 0.000 0.458 93 V N 6.619 126.561 119.914 0.047 0.000 2.384 93 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 93 V C 0.083 176.243 176.094 0.110 0.000 1.020 93 V CA -0.989 61.356 62.300 0.076 0.000 0.850 93 V CB 1.447 33.325 31.823 0.091 0.000 0.987 93 V HN 0.628 nan 8.190 nan 0.000 0.436 94 K N 3.067 123.537 120.400 0.116 0.000 2.270 94 K HA 0.191 4.511 4.320 -0.000 0.000 0.276 94 K C -0.520 176.222 176.600 0.237 0.000 1.023 94 K CA -0.414 55.968 56.287 0.158 0.000 0.955 94 K CB 1.060 33.627 32.500 0.110 0.000 0.975 94 K HN 0.701 nan 8.250 nan 0.000 0.471 95 W N 4.427 125.793 121.300 0.109 0.000 2.368 95 W HA 0.019 4.679 4.660 -0.000 0.000 0.316 95 W C -0.427 176.170 176.519 0.130 0.000 1.375 95 W CA -0.106 57.315 57.345 0.126 0.000 1.261 95 W CB 0.302 29.849 29.460 0.144 0.000 1.298 95 W HN 0.426 nan 8.180 nan 0.000 0.539 96 D N 5.894 126.133 120.400 -0.269 0.000 2.303 96 D HA 0.130 4.770 4.640 -0.000 0.000 0.236 96 D C 1.382 177.272 176.300 -0.683 0.000 1.068 96 D CA -0.518 53.234 54.000 -0.414 0.000 0.830 96 D CB 1.206 41.922 40.800 -0.140 0.000 1.109 96 D HN 0.685 nan 8.370 nan 0.000 0.496 97 R N 2.477 122.473 120.500 -0.840 0.000 2.237 97 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 97 R C 0.224 176.436 176.300 -0.147 0.000 1.080 97 R CA 0.844 56.587 56.100 -0.595 0.000 0.995 97 R CB 0.073 30.048 30.300 -0.542 0.000 0.875 97 R HN 0.134 nan 8.270 nan 0.000 0.462 98 D N 0.312 120.638 120.400 -0.123 0.000 2.722 98 D HA 0.266 4.906 4.640 -0.000 0.000 0.239 98 D C -0.400 175.898 176.300 -0.005 0.000 1.249 98 D CA -0.057 53.924 54.000 -0.031 0.000 0.830 98 D CB 0.241 41.023 40.800 -0.030 0.000 1.025 98 D HN 0.207 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.613 119.600 0.022 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.333 55.300 0.056 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411