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 2yxf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRD 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 0.000 176.292 176.300 -0.013 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.614 32.600 0.024 0.000 1.302 1 I N 1.458 122.060 120.570 0.053 0.000 2.722 1 I HA 0.729 4.928 4.170 0.050 0.000 0.295 1 I C -1.794 174.466 176.117 0.238 0.000 1.161 1 I CA -0.230 61.104 61.300 0.056 0.000 1.032 1 I CB 2.213 40.148 38.000 -0.108 0.000 1.244 1 I HN 0.987 nan 8.210 nan 0.000 0.421 2 Q N 6.824 126.732 119.800 0.179 0.000 2.359 2 Q HA 0.680 5.050 4.340 0.050 0.000 0.274 2 Q C -1.711 174.411 176.000 0.203 0.000 1.074 2 Q CA -1.098 54.844 55.803 0.231 0.000 0.810 2 Q CB 2.655 31.485 28.738 0.153 0.000 1.342 2 Q HN 0.597 nan 8.270 nan 0.000 0.427 3 R N 1.134 121.787 120.500 0.256 0.000 2.538 3 R HA 0.418 4.788 4.340 0.050 0.000 0.292 3 R C -1.010 175.373 176.300 0.138 0.000 1.008 3 R CA -0.754 55.454 56.100 0.181 0.000 0.896 3 R CB 2.457 32.864 30.300 0.180 0.000 1.187 3 R HN 0.634 nan 8.270 nan 0.000 0.440 4 T N 5.162 119.764 114.554 0.079 0.000 2.916 4 T HA 0.129 4.509 4.350 0.050 0.000 0.303 4 T C -1.968 172.698 174.700 -0.057 0.000 1.025 4 T CA -0.819 61.281 62.100 -0.000 0.000 1.142 4 T CB 0.439 69.323 68.868 0.026 0.000 0.947 4 T HN 0.324 nan 8.240 nan 0.000 0.544 5 P HA 0.140 nan 4.420 nan 0.000 0.268 5 P C -0.312 176.945 177.300 -0.071 0.000 1.204 5 P CA -0.373 62.647 63.100 -0.132 0.000 0.768 5 P CB 0.688 32.174 31.700 -0.357 0.000 0.842 6 K N 3.298 123.679 120.400 -0.031 0.000 2.218 6 K HA 0.384 4.734 4.320 0.050 0.000 0.276 6 K C -0.588 175.993 176.600 -0.031 0.000 1.022 6 K CA -0.504 55.777 56.287 -0.010 0.000 0.946 6 K CB 0.224 32.738 32.500 0.023 0.000 1.000 6 K HN 0.429 nan 8.250 nan 0.000 0.468 7 I N 3.877 124.454 120.570 0.011 0.000 2.447 7 I HA 0.200 4.400 4.170 0.050 0.000 0.287 7 I C -0.820 175.367 176.117 0.117 0.000 1.023 7 I CA -0.652 60.668 61.300 0.034 0.000 1.083 7 I CB 2.061 40.068 38.000 0.012 0.000 1.245 7 I HN 0.563 nan 8.210 nan 0.000 0.434 8 Q N 5.180 125.102 119.800 0.203 0.000 2.356 8 Q HA 0.697 5.066 4.340 0.050 0.000 0.270 8 Q C -1.388 174.826 176.000 0.356 0.000 1.058 8 Q CA -0.838 55.151 55.803 0.310 0.000 0.802 8 Q CB 3.614 32.595 28.738 0.405 0.000 1.303 8 Q HN 0.391 nan 8.270 nan 0.000 0.444 9 V N 3.398 123.518 119.914 0.343 0.000 2.487 9 V HA 0.640 4.790 4.120 0.050 0.000 0.298 9 V C -1.155 175.190 176.094 0.419 0.000 1.028 9 V CA -0.744 61.701 62.300 0.241 0.000 0.860 9 V CB 0.564 32.524 31.823 0.228 0.000 0.991 9 V HN 0.767 nan 8.190 nan 0.000 0.427 10 Y N 1.719 122.113 120.300 0.157 0.000 2.689 10 Y HA 0.825 5.402 4.550 0.046 0.000 0.333 10 Y C -0.417 175.477 175.900 -0.011 0.000 1.208 10 Y CA -1.142 57.091 58.100 0.223 0.000 1.055 10 Y CB 1.336 39.894 38.460 0.164 0.000 1.304 10 Y HN 0.556 nan 8.280 nan 0.000 0.455 11 S N 1.879 117.757 115.700 0.298 0.000 2.532 11 S HA 0.904 5.404 4.470 0.050 0.000 0.301 11 S C -1.082 173.618 174.600 0.167 0.000 1.083 11 S CA -0.943 57.296 58.200 0.065 0.000 1.025 11 S CB 2.139 65.444 63.200 0.176 0.000 1.056 11 S HN 0.740 nan 8.310 nan 0.000 0.494 12 R N 1.214 121.740 120.500 0.044 0.000 2.651 12 R HA 0.388 4.758 4.340 0.050 0.000 0.278 12 R C -1.373 174.910 176.300 -0.029 0.000 1.010 12 R CA -0.510 55.616 56.100 0.043 0.000 0.896 12 R CB 1.345 31.670 30.300 0.042 0.000 1.211 12 R HN 0.821 nan 8.270 nan 0.000 0.456 13 H N 2.899 122.065 119.070 0.161 0.000 2.519 13 H HA 0.282 4.868 4.556 0.049 0.000 0.316 13 H C -1.889 173.493 175.328 0.089 0.000 1.065 13 H CA -1.695 54.452 56.048 0.165 0.000 1.264 13 H CB 1.464 31.297 29.762 0.117 0.000 1.413 13 H HN 0.197 nan 8.280 nan 0.000 0.465 14 P HA 0.045 nan 4.420 nan 0.000 0.271 14 P C 0.624 177.971 177.300 0.078 0.000 1.220 14 P CA -0.188 62.940 63.100 0.046 0.000 0.768 14 P CB 0.975 32.670 31.700 -0.009 0.000 0.848 15 A N 4.035 126.877 122.820 0.036 0.000 2.019 15 A HA -0.174 4.176 4.320 0.050 0.000 0.219 15 A C 1.829 179.430 177.584 0.028 0.000 1.164 15 A CA 1.315 53.372 52.037 0.033 0.000 0.644 15 A CB -0.756 18.250 19.000 0.011 0.000 0.805 15 A HN 0.673 nan 8.150 nan 0.000 0.449 16 E N -0.476 119.738 120.200 0.024 0.000 2.427 16 E HA -0.100 4.280 4.350 0.050 0.000 0.196 16 E C -0.044 176.582 176.600 0.043 0.000 1.028 16 E CA 0.921 57.335 56.400 0.024 0.000 0.864 16 E CB -0.255 29.454 29.700 0.015 0.000 0.813 16 E HN 0.444 nan 8.360 nan 0.000 0.514 17 N N -0.013 118.728 118.700 0.069 0.000 2.716 17 N HA 0.182 4.952 4.740 0.050 0.000 0.245 17 N C 0.420 176.004 175.510 0.124 0.000 1.495 17 N CA 0.302 53.407 53.050 0.091 0.000 0.759 17 N CB 0.791 39.347 38.487 0.115 0.000 1.261 17 N HN 0.059 nan 8.380 nan 0.000 0.515 18 G N 0.764 109.614 108.800 0.084 0.000 2.509 18 G HA2 -0.187 3.803 3.960 0.050 0.000 0.218 18 G HA3 -0.187 3.803 3.960 0.050 0.000 0.218 18 G C 1.385 176.328 174.900 0.072 0.000 1.124 18 G CA 0.552 45.696 45.100 0.074 0.000 0.776 18 G HN 0.283 nan 8.290 nan 0.000 0.547 19 K N 0.827 121.272 120.400 0.075 0.000 2.217 19 K HA 0.073 4.423 4.320 0.050 0.000 0.202 19 K C 1.097 177.784 176.600 0.145 0.000 1.051 19 K CA 0.089 56.420 56.287 0.073 0.000 0.952 19 K CB -0.122 32.401 32.500 0.038 0.000 0.736 19 K HN 0.201 nan 8.250 nan 0.000 0.453 20 S N 1.845 117.657 115.700 0.186 0.000 2.576 20 S HA 0.145 4.645 4.470 0.050 0.000 0.276 20 S C 0.088 174.841 174.600 0.256 0.000 1.339 20 S CA -0.446 57.855 58.200 0.170 0.000 1.039 20 S CB 0.621 63.974 63.200 0.256 0.000 0.902 20 S HN 0.175 nan 8.310 nan 0.000 0.516 21 N N 0.731 119.431 118.700 -0.001 0.000 2.260 21 N HA 0.498 5.268 4.740 0.050 0.000 0.293 21 N C -2.017 173.440 175.510 -0.089 0.000 1.058 21 N CA -0.525 52.483 53.050 -0.070 0.000 0.824 21 N CB 0.838 39.199 38.487 -0.210 0.000 1.551 21 N HN 0.413 nan 8.380 nan 0.000 0.475 22 F N 1.739 121.702 119.950 0.022 0.000 2.507 22 F HA 0.455 5.024 4.527 0.070 0.000 0.325 22 F C -0.077 175.478 175.800 -0.408 0.000 1.116 22 F CA -1.038 56.928 58.000 -0.056 0.000 0.930 22 F CB 1.662 40.655 39.000 -0.012 0.000 1.146 22 F HN 0.226 nan 8.300 nan 0.000 0.447 23 L N 4.219 124.953 121.223 -0.816 0.000 2.265 23 L HA 0.460 4.830 4.340 0.050 0.000 0.288 23 L C -1.023 175.481 176.870 -0.610 0.000 1.058 23 L CA -0.205 53.876 54.840 -1.265 0.000 0.809 23 L CB 0.348 41.221 42.059 -1.975 0.000 1.179 23 L HN 0.526 nan 8.230 nan 0.000 0.429 24 N N 3.418 121.732 118.700 -0.643 0.000 2.321 24 N HA 0.521 5.290 4.740 0.050 0.000 0.299 24 N C -1.531 173.708 175.510 -0.452 0.000 1.048 24 N CA -0.388 52.327 53.050 -0.558 0.000 0.836 24 N CB 1.766 39.582 38.487 -1.118 0.000 1.269 24 N HN 0.624 nan 8.380 nan 0.000 0.486 25 c N 3.362 121.896 118.600 -0.111 0.000 2.322 25 c HA 0.471 5.070 4.570 0.050 0.000 0.324 25 c C -1.330 172.894 174.090 0.224 0.000 1.249 25 c CA -0.689 55.675 56.329 0.057 0.000 1.453 25 c CB -1.144 41.446 42.510 0.133 0.000 2.145 25 c HN 0.747 nan 8.230 nan 0.000 0.466 26 Y N 5.853 126.238 120.300 0.142 0.000 2.342 26 Y HA 0.654 5.235 4.550 0.051 0.000 0.338 26 Y C -0.695 175.330 175.900 0.208 0.000 0.965 26 Y CA -0.681 57.557 58.100 0.231 0.000 1.159 26 Y CB 1.194 39.861 38.460 0.345 0.000 1.157 26 Y HN 0.494 nan 8.280 nan 0.000 0.486 27 V N 6.573 126.415 119.914 -0.120 0.000 2.350 27 V HA 0.522 4.672 4.120 0.050 0.000 0.285 27 V C -0.630 175.391 176.094 -0.121 0.000 1.014 27 V CA -0.477 61.736 62.300 -0.143 0.000 0.831 27 V CB 1.017 32.755 31.823 -0.141 0.000 1.000 27 V HN 0.834 nan 8.190 nan 0.000 0.433 28 S N 2.364 117.960 115.700 -0.173 0.000 2.548 28 S HA 0.793 5.293 4.470 0.050 0.000 0.286 28 S C 0.567 175.094 174.600 -0.121 0.000 1.098 28 S CA -0.071 58.016 58.200 -0.188 0.000 0.930 28 S CB 1.881 64.918 63.200 -0.272 0.000 1.070 28 S HN 2.126 nan 8.310 nan 0.000 0.480 29 G N 1.167 109.645 108.800 -0.536 0.000 2.176 29 G HA2 -0.195 3.795 3.960 0.050 0.000 0.252 29 G HA3 -0.195 3.795 3.960 0.050 0.000 0.252 29 G C -0.293 174.525 174.900 -0.138 0.000 1.024 29 G CA 0.438 45.322 45.100 -0.359 0.000 0.755 29 G HN 1.518 nan 8.290 nan 0.000 0.507 30 F N -0.583 119.241 119.950 -0.211 0.000 2.432 30 F HA 0.899 5.454 4.527 0.046 0.000 0.329 30 F C 0.109 176.005 175.800 0.160 0.000 1.076 30 F CA -1.718 56.214 58.000 -0.113 0.000 1.018 30 F CB 1.403 40.196 39.000 -0.346 0.000 1.201 30 F HN 0.228 nan 8.300 nan 0.000 0.489 31 H N 1.691 120.925 119.070 0.273 0.000 3.086 31 H HA 0.310 4.895 4.556 0.049 0.000 0.353 31 H C -3.062 172.483 175.328 0.361 0.000 1.134 31 H CA -1.779 54.440 56.048 0.284 0.000 1.248 31 H CB 3.063 32.977 29.762 0.254 0.000 1.878 31 H HN 0.483 nan 8.280 nan 0.000 0.527 32 P HA -0.021 nan 4.420 nan 0.000 0.274 32 P C 0.681 177.868 177.300 -0.189 0.000 1.260 32 P CA -0.020 62.666 63.100 -0.690 0.000 0.793 32 P CB 0.819 32.236 31.700 -0.472 0.000 1.048 33 S N -1.823 113.574 115.700 -0.505 0.000 2.481 33 S HA -0.076 4.424 4.470 0.050 0.000 0.231 33 S C 0.222 174.777 174.600 -0.075 0.000 0.996 33 S CA 0.253 58.135 58.200 -0.529 0.000 0.942 33 S CB -1.155 61.201 63.200 -1.405 0.000 0.768 33 S HN 0.376 nan 8.310 nan 0.000 0.520 34 D N 1.433 121.755 120.400 -0.130 0.000 2.531 34 D HA 0.509 5.179 4.640 0.050 0.000 0.239 34 D C -0.385 175.897 176.300 -0.030 0.000 1.144 34 D CA 0.750 54.691 54.000 -0.099 0.000 0.869 34 D CB 0.378 41.083 40.800 -0.157 0.000 1.160 34 D HN 0.418 nan 8.370 nan 0.000 0.484 35 I N 0.544 121.082 120.570 -0.052 0.000 2.897 35 I HA 0.207 4.407 4.170 0.050 0.000 0.299 35 I C -1.734 174.308 176.117 -0.125 0.000 1.527 35 I CA -0.663 60.583 61.300 -0.091 0.000 0.979 35 I CB 1.954 39.805 38.000 -0.249 0.000 1.360 35 I HN 0.274 nan 8.210 nan 0.000 0.495 36 E N 4.856 124.968 120.200 -0.147 0.000 2.224 36 E HA 0.697 5.077 4.350 0.050 0.000 0.265 36 E C -2.063 174.414 176.600 -0.205 0.000 0.878 36 E CA -0.589 55.719 56.400 -0.154 0.000 0.759 36 E CB 2.235 31.871 29.700 -0.106 0.000 1.164 36 E HN 0.362 nan 8.360 nan 0.000 0.414 37 V N 4.399 124.139 119.914 -0.290 0.000 2.623 37 V HA 0.426 4.576 4.120 0.050 0.000 0.304 37 V C -0.858 174.991 176.094 -0.408 0.000 1.054 37 V CA -0.882 61.193 62.300 -0.374 0.000 0.882 37 V CB 2.004 33.511 31.823 -0.528 0.000 1.002 37 V HN 0.728 nan 8.190 nan 0.000 0.424 38 D N 3.415 123.727 120.400 -0.147 0.000 2.671 38 D HA 0.589 5.259 4.640 0.050 0.000 0.232 38 D C -0.822 175.582 176.300 0.174 0.000 1.114 38 D CA -0.395 53.644 54.000 0.066 0.000 0.858 38 D CB 3.018 43.846 40.800 0.046 0.000 1.544 38 D HN 0.300 nan 8.370 nan 0.000 0.471 39 L N 1.423 122.815 121.223 0.282 0.000 2.334 39 L HA 0.480 4.850 4.340 0.050 0.000 0.277 39 L C -0.193 176.745 176.870 0.114 0.000 1.075 39 L CA -0.613 54.318 54.840 0.152 0.000 0.804 39 L CB 0.864 42.960 42.059 0.062 0.000 1.174 39 L HN 0.114 nan 8.230 nan 0.000 0.438 40 L N 3.244 124.534 121.223 0.111 0.000 2.362 40 L HA 0.556 4.926 4.340 0.050 0.000 0.271 40 L C -0.405 176.515 176.870 0.084 0.000 1.002 40 L CA -0.688 54.201 54.840 0.082 0.000 0.818 40 L CB 2.068 44.161 42.059 0.057 0.000 1.298 40 L HN 0.523 nan 8.230 nan 0.000 0.420 41 K N 3.135 123.534 120.400 -0.001 0.000 2.450 41 K HA 0.287 4.637 4.320 0.050 0.000 0.257 41 K C -0.435 176.064 176.600 -0.168 0.000 0.953 41 K CA -0.493 55.667 56.287 -0.212 0.000 0.844 41 K CB 0.746 33.175 32.500 -0.119 0.000 1.103 41 K HN 0.646 nan 8.250 nan 0.000 0.429 42 N N 3.258 121.833 118.700 -0.207 0.000 2.716 42 N HA -0.222 4.548 4.740 0.050 0.000 0.250 42 N C 0.543 176.022 175.510 -0.052 0.000 1.033 42 N CA 1.519 54.504 53.050 -0.109 0.000 0.727 42 N CB -1.266 37.161 38.487 -0.099 0.000 0.950 42 N HN 1.118 nan 8.380 nan 0.000 0.541 43 G N -1.398 107.382 108.800 -0.034 0.000 2.179 43 G HA2 -0.323 3.666 3.960 0.050 0.000 0.260 43 G HA3 -0.323 3.666 3.960 0.050 0.000 0.260 43 G C -0.228 174.670 174.900 -0.003 0.000 0.977 43 G CA 0.638 45.732 45.100 -0.009 0.000 0.641 43 G HN 0.479 nan 8.290 nan 0.000 0.533 44 E N 0.411 120.606 120.200 -0.008 0.000 2.175 44 E HA 0.350 4.730 4.350 0.050 0.000 0.278 44 E C 0.567 177.178 176.600 0.017 0.000 0.969 44 E CA -0.874 55.527 56.400 0.002 0.000 0.796 44 E CB 1.450 31.149 29.700 -0.003 0.000 1.104 44 E HN 0.456 nan 8.360 nan 0.000 0.395 45 R N 3.274 123.787 120.500 0.023 0.000 2.484 45 R HA 0.061 4.431 4.340 0.050 0.000 0.293 45 R C -0.083 176.242 176.300 0.042 0.000 1.023 45 R CA -0.054 56.069 56.100 0.038 0.000 1.037 45 R CB 0.127 30.446 30.300 0.033 0.000 0.951 45 R HN 0.478 nan 8.270 nan 0.000 0.418 46 I N 5.506 126.111 120.570 0.057 0.000 2.379 46 I HA -0.032 4.168 4.170 0.050 0.000 0.290 46 I C 1.072 177.210 176.117 0.036 0.000 1.063 46 I CA 0.216 61.544 61.300 0.046 0.000 1.351 46 I CB 1.268 39.296 38.000 0.046 0.000 1.410 46 I HN 0.782 nan 8.210 nan 0.000 0.505 47 E N 4.638 124.851 120.200 0.021 0.000 2.107 47 E HA -0.109 4.271 4.350 0.050 0.000 0.191 47 E C 0.829 177.429 176.600 -0.000 0.000 0.982 47 E CA 0.740 57.150 56.400 0.017 0.000 0.809 47 E CB 0.197 29.902 29.700 0.010 0.000 0.756 47 E HN 0.414 nan 8.360 nan 0.000 0.459 48 K N 1.859 122.244 120.400 -0.024 0.000 2.266 48 K HA 0.229 4.579 4.320 0.050 0.000 0.274 48 K C -1.403 175.131 176.600 -0.110 0.000 1.090 48 K CA -0.126 56.126 56.287 -0.058 0.000 0.925 48 K CB 0.813 33.280 32.500 -0.055 0.000 1.225 48 K HN -0.174 nan 8.250 nan 0.000 0.458 49 V N 5.021 124.842 119.914 -0.156 0.000 2.350 49 V HA 0.115 4.265 4.120 0.050 0.000 0.285 49 V C 0.611 176.511 176.094 -0.324 0.000 1.014 49 V CA -0.589 61.521 62.300 -0.317 0.000 0.831 49 V CB 1.317 32.775 31.823 -0.608 0.000 1.000 49 V HN 0.866 nan 8.190 nan 0.000 0.433 50 E N 2.459 122.450 120.200 -0.349 0.000 2.150 50 E HA -0.050 4.330 4.350 0.050 0.000 0.193 50 E C 0.074 176.214 176.600 -0.767 0.000 0.985 50 E CA 0.957 57.067 56.400 -0.484 0.000 0.814 50 E CB 0.142 29.587 29.700 -0.424 0.000 0.752 50 E HN 0.672 nan 8.360 nan 0.000 0.466 51 H N -1.065 117.722 119.070 -0.472 0.000 2.667 51 H HA 0.344 4.907 4.556 0.011 0.000 0.353 51 H C -1.172 173.999 175.328 -0.261 0.000 1.072 51 H CA -0.404 55.352 56.048 -0.487 0.000 1.214 51 H CB 2.075 31.146 29.762 -1.151 0.000 1.600 51 H HN -0.141 nan 8.280 nan 0.000 0.527 52 S N 3.154 118.911 115.700 0.096 0.000 2.620 52 S HA 0.173 4.673 4.470 0.050 0.000 0.244 52 S C -1.434 173.313 174.600 0.244 0.000 1.192 52 S CA -0.768 57.596 58.200 0.274 0.000 1.148 52 S CB 0.082 63.481 63.200 0.332 0.000 1.106 52 S HN 0.462 nan 8.310 nan 0.000 0.474 53 D N 3.561 124.132 120.400 0.284 0.000 2.392 53 D HA 0.352 5.022 4.640 0.050 0.000 0.228 53 D C -0.581 175.885 176.300 0.276 0.000 1.074 53 D CA -0.276 53.874 54.000 0.249 0.000 0.838 53 D CB 1.599 42.545 40.800 0.243 0.000 1.067 53 D HN 0.410 nan 8.370 nan 0.000 0.511 54 L N 2.253 123.630 121.223 0.256 0.000 2.317 54 L HA 0.558 4.928 4.340 0.050 0.000 0.281 54 L C -0.178 176.848 176.870 0.260 0.000 1.024 54 L CA -0.054 54.971 54.840 0.308 0.000 0.810 54 L CB 1.392 43.648 42.059 0.328 0.000 1.240 54 L HN 0.444 nan 8.230 nan 0.000 0.427 55 S N 2.880 118.744 115.700 0.273 0.000 2.671 55 S HA 0.834 5.334 4.470 0.050 0.000 0.277 55 S C -0.871 173.784 174.600 0.092 0.000 1.165 55 S CA -0.745 57.520 58.200 0.107 0.000 0.822 55 S CB 1.543 64.748 63.200 0.008 0.000 1.150 55 S HN 0.606 nan 8.310 nan 0.000 0.479 56 F N -0.619 119.211 119.950 -0.200 0.000 2.613 56 F HA 0.871 5.431 4.527 0.054 0.000 0.314 56 F C 0.567 176.233 175.800 -0.224 0.000 1.075 56 F CA -0.430 57.314 58.000 -0.427 0.000 0.945 56 F CB 1.249 39.587 39.000 -1.104 0.000 1.310 56 F HN 0.771 nan 8.300 nan 0.000 0.467 57 S N 0.094 115.799 115.700 0.008 0.000 2.910 57 S HA 0.373 4.873 4.470 0.050 0.000 0.167 57 S C 0.263 174.780 174.600 -0.138 0.000 0.681 57 S CA -0.309 57.823 58.200 -0.114 0.000 0.828 57 S CB -0.376 62.786 63.200 -0.064 0.000 0.739 57 S HN 0.522 nan 8.310 nan 0.000 0.611 58 K N 2.185 122.385 120.400 -0.333 0.000 2.336 58 K HA 0.170 4.520 4.320 0.050 0.000 0.262 58 K C 0.431 176.647 176.600 -0.640 0.000 0.992 58 K CA 0.088 55.943 56.287 -0.720 0.000 0.927 58 K CB 0.044 31.661 32.500 -1.470 0.000 0.956 58 K HN 0.368 nan 8.250 nan 0.000 0.495 59 D N 0.396 120.407 120.400 -0.649 0.000 2.309 59 D HA -0.147 4.523 4.640 0.050 0.000 0.212 59 D C 1.285 177.447 176.300 -0.230 0.000 0.968 59 D CA 1.051 54.827 54.000 -0.373 0.000 0.882 59 D CB -0.005 40.749 40.800 -0.077 0.000 0.918 59 D HN 0.636 nan 8.370 nan 0.000 0.503 60 W N -0.298 120.874 121.300 -0.213 0.000 2.926 60 W HA 0.514 5.207 4.660 0.054 0.000 0.419 60 W C -0.106 176.309 176.519 -0.173 0.000 0.993 60 W CA -0.855 56.234 57.345 -0.426 0.000 2.025 60 W CB -0.196 28.907 29.460 -0.595 0.000 1.152 60 W HN -0.303 nan 8.180 nan 0.000 0.659 61 S N 1.342 116.870 115.700 -0.287 0.000 2.756 61 S HA 0.576 5.076 4.470 0.050 0.000 0.303 61 S C -1.294 173.028 174.600 -0.462 0.000 1.135 61 S CA -0.529 57.517 58.200 -0.257 0.000 1.066 61 S CB -0.017 63.040 63.200 -0.238 0.000 1.008 61 S HN 0.115 nan 8.310 nan 0.000 0.482 62 F N 3.471 122.975 119.950 -0.743 0.000 2.470 62 F HA 0.662 5.217 4.527 0.047 0.000 0.329 62 F C -0.545 174.439 175.800 -1.359 0.000 1.072 62 F CA -0.623 56.839 58.000 -0.897 0.000 0.989 62 F CB 1.407 39.746 39.000 -1.101 0.000 1.193 62 F HN 0.475 nan 8.300 nan 0.000 0.481 63 Y N 2.252 122.493 120.300 -0.098 0.000 2.421 63 Y HA 0.590 5.170 4.550 0.049 0.000 0.339 63 Y C -1.192 174.899 175.900 0.318 0.000 0.996 63 Y CA -1.030 57.144 58.100 0.124 0.000 1.046 63 Y CB 1.955 40.506 38.460 0.152 0.000 1.226 63 Y HN 0.375 nan 8.280 nan 0.000 0.445 64 L N 4.522 126.059 121.223 0.523 0.000 2.381 64 L HA 0.686 5.056 4.340 0.050 0.000 0.274 64 L C -1.985 175.173 176.870 0.479 0.000 0.988 64 L CA -0.792 54.323 54.840 0.459 0.000 0.824 64 L CB 1.565 43.852 42.059 0.380 0.000 1.263 64 L HN 0.646 nan 8.230 nan 0.000 0.410 65 L N 5.680 127.191 121.223 0.481 0.000 2.280 65 L HA 0.491 4.861 4.340 0.050 0.000 0.287 65 L C -1.751 175.416 176.870 0.495 0.000 1.023 65 L CA -0.156 54.975 54.840 0.486 0.000 0.819 65 L CB 1.086 43.368 42.059 0.371 0.000 1.212 65 L HN 0.642 nan 8.230 nan 0.000 0.420 66 Y N 6.721 127.184 120.300 0.273 0.000 2.338 66 Y HA 0.601 5.182 4.550 0.051 0.000 0.328 66 Y C -1.437 174.573 175.900 0.184 0.000 0.965 66 Y CA -0.760 57.447 58.100 0.178 0.000 1.208 66 Y CB 0.880 39.395 38.460 0.093 0.000 1.132 66 Y HN 0.609 nan 8.280 nan 0.000 0.469 67 Y N 2.045 122.226 120.300 -0.198 0.000 2.609 67 Y HA 0.811 5.370 4.550 0.014 0.000 0.336 67 Y C -1.378 174.472 175.900 -0.082 0.000 1.129 67 Y CA -1.065 56.928 58.100 -0.179 0.000 1.040 67 Y CB 1.854 40.248 38.460 -0.111 0.000 1.310 67 Y HN 0.504 nan 8.280 nan 0.000 0.460 68 T N 1.110 115.677 114.554 0.023 0.000 2.830 68 T HA 0.216 4.596 4.350 0.050 0.000 0.322 68 T C -1.759 172.872 174.700 -0.115 0.000 1.501 68 T CA -0.752 61.342 62.100 -0.010 0.000 1.036 68 T CB 1.716 70.459 68.868 -0.209 0.000 1.379 68 T HN 0.926 nan 8.240 nan 0.000 0.493 69 E N 2.037 122.023 120.200 -0.357 0.000 2.392 69 E HA 0.521 4.901 4.350 0.050 0.000 0.264 69 E C -0.695 175.762 176.600 -0.238 0.000 1.024 69 E CA -0.223 55.729 56.400 -0.747 0.000 0.903 69 E CB 0.394 29.662 29.700 -0.720 0.000 0.963 69 E HN 0.475 nan 8.360 nan 0.000 0.432 70 F N -0.162 119.492 119.950 -0.494 0.000 2.685 70 F HA 0.567 5.123 4.527 0.048 0.000 0.315 70 F C -1.136 174.489 175.800 -0.291 0.000 1.126 70 F CA -1.032 56.751 58.000 -0.361 0.000 0.950 70 F CB 1.875 40.592 39.000 -0.473 0.000 1.360 70 F HN 0.110 nan 8.300 nan 0.000 0.469 71 T N 2.683 116.986 114.554 -0.419 0.000 3.226 71 T HA 0.310 4.690 4.350 0.050 0.000 0.378 71 T C -2.758 171.708 174.700 -0.389 0.000 1.380 71 T CA -0.982 60.872 62.100 -0.410 0.000 1.396 71 T CB 0.425 69.194 68.868 -0.164 0.000 1.044 71 T HN 0.391 nan 8.240 nan 0.000 0.586 72 P HA 0.293 nan 4.420 nan 0.000 0.271 72 P C -0.028 177.276 177.300 0.005 0.000 1.216 72 P CA -0.153 62.807 63.100 -0.233 0.000 0.776 72 P CB 0.800 32.315 31.700 -0.308 0.000 0.881 73 T N -1.597 113.042 114.554 0.142 0.000 2.950 73 T HA 0.270 4.649 4.350 0.050 0.000 0.288 73 T C 1.097 175.879 174.700 0.136 0.000 1.035 73 T CA -0.708 61.452 62.100 0.101 0.000 1.028 73 T CB 1.265 70.176 68.868 0.072 0.000 1.109 73 T HN 0.216 nan 8.240 nan 0.000 0.514 74 E N 0.813 121.065 120.200 0.086 0.000 2.204 74 E HA -0.139 4.241 4.350 0.050 0.000 0.195 74 E C 1.995 178.637 176.600 0.071 0.000 0.990 74 E CA 1.092 57.535 56.400 0.072 0.000 0.821 74 E CB -0.120 29.604 29.700 0.040 0.000 0.750 74 E HN 0.800 nan 8.360 nan 0.000 0.477 75 K N 0.794 121.234 120.400 0.066 0.000 2.211 75 K HA 0.007 4.357 4.320 0.050 0.000 0.201 75 K C 0.210 176.837 176.600 0.044 0.000 1.052 75 K CA 0.379 56.692 56.287 0.045 0.000 0.973 75 K CB 0.040 32.557 32.500 0.029 0.000 0.766 75 K HN -0.106 nan 8.250 nan 0.000 0.466 76 D N 3.073 123.514 120.400 0.068 0.000 2.341 76 D HA 0.038 4.708 4.640 0.050 0.000 0.245 76 D C -0.255 176.049 176.300 0.008 0.000 1.106 76 D CA 0.088 54.081 54.000 -0.012 0.000 0.905 76 D CB 1.116 41.889 40.800 -0.045 0.000 1.202 76 D HN 0.335 nan 8.370 nan 0.000 0.426 77 E N 1.080 121.206 120.200 -0.123 0.000 2.171 77 E HA 0.435 4.815 4.350 0.050 0.000 0.271 77 E C -1.207 175.306 176.600 -0.146 0.000 0.916 77 E CA -0.786 55.612 56.400 -0.003 0.000 0.774 77 E CB 1.072 30.785 29.700 0.021 0.000 1.128 77 E HN 0.290 nan 8.360 nan 0.000 0.403 78 Y N 1.415 121.903 120.300 0.313 0.000 2.509 78 Y HA 0.760 5.341 4.550 0.053 0.000 0.341 78 Y C 0.146 176.183 175.900 0.229 0.000 1.038 78 Y CA -0.649 57.605 58.100 0.257 0.000 1.089 78 Y CB 2.466 41.088 38.460 0.271 0.000 1.241 78 Y HN 0.843 nan 8.280 nan 0.000 0.468 79 A N 0.381 123.371 122.820 0.284 0.000 2.599 79 A HA 0.667 5.017 4.320 0.050 0.000 0.290 79 A C -1.922 175.743 177.584 0.134 0.000 1.101 79 A CA -0.740 51.414 52.037 0.196 0.000 0.674 79 A CB 1.079 20.160 19.000 0.136 0.000 1.277 79 A HN 0.820 nan 8.150 nan 0.000 0.419 80 c N 0.563 119.227 118.600 0.107 0.000 2.408 80 c HA 0.849 5.449 4.570 0.050 0.000 0.321 80 c C -0.058 174.060 174.090 0.046 0.000 1.245 80 c CA -0.446 55.929 56.329 0.077 0.000 1.523 80 c CB 0.529 43.083 42.510 0.073 0.000 2.178 80 c HN 0.899 nan 8.230 nan 0.000 0.488 81 R N 4.566 125.080 120.500 0.022 0.000 2.437 81 R HA 0.787 5.157 4.340 0.050 0.000 0.310 81 R C -1.745 174.526 176.300 -0.049 0.000 0.955 81 R CA -0.341 55.757 56.100 -0.005 0.000 0.851 81 R CB 1.446 31.747 30.300 0.001 0.000 1.161 81 R HN 0.646 nan 8.270 nan 0.000 0.446 82 V N 4.567 124.445 119.914 -0.061 0.000 2.540 82 V HA 0.412 4.561 4.120 0.050 0.000 0.302 82 V C -0.638 175.411 176.094 -0.076 0.000 1.035 82 V CA -1.004 61.234 62.300 -0.104 0.000 0.873 82 V CB 1.985 33.724 31.823 -0.139 0.000 0.992 82 V HN 0.790 nan 8.190 nan 0.000 0.428 83 N N 3.006 121.657 118.700 -0.081 0.000 2.321 83 N HA 0.550 5.319 4.740 0.050 0.000 0.299 83 N C -1.152 174.348 175.510 -0.016 0.000 1.048 83 N CA -0.424 52.597 53.050 -0.048 0.000 0.836 83 N CB 2.003 40.457 38.487 -0.055 0.000 1.269 83 N HN 0.865 nan 8.380 nan 0.000 0.486 84 H N 0.176 119.173 119.070 -0.122 0.000 3.064 84 H HA 0.067 4.653 4.556 0.050 0.000 0.352 84 H C 0.785 176.065 175.328 -0.080 0.000 1.260 84 H CA -0.472 55.500 56.048 -0.126 0.000 1.160 84 H CB 1.782 31.450 29.762 -0.156 0.000 1.879 84 H HN 0.235 nan 8.280 nan 0.000 0.544 85 V N 1.140 120.728 119.914 -0.543 0.000 2.568 85 V HA -0.183 3.966 4.120 0.050 0.000 0.253 85 V C 1.902 177.937 176.094 -0.097 0.000 1.072 85 V CA 2.352 64.480 62.300 -0.286 0.000 1.084 85 V CB -1.511 30.126 31.823 -0.309 0.000 0.676 85 V HN 0.801 nan 8.190 nan 0.000 0.469 86 T N -1.670 112.923 114.554 0.065 0.000 3.118 86 T HA 0.228 4.608 4.350 0.050 0.000 0.260 86 T C 0.589 175.341 174.700 0.088 0.000 1.139 86 T CA 0.371 62.556 62.100 0.140 0.000 1.085 86 T CB -0.574 68.448 68.868 0.258 0.000 0.934 86 T HN 0.478 nan 8.240 nan 0.000 0.518 87 L N 2.586 123.851 121.223 0.070 0.000 2.295 87 L HA 0.388 4.758 4.340 0.050 0.000 0.281 87 L C 1.418 178.293 176.870 0.009 0.000 1.018 87 L CA -0.691 54.171 54.840 0.036 0.000 0.841 87 L CB 1.634 43.713 42.059 0.033 0.000 1.218 87 L HN 0.176 nan 8.230 nan 0.000 0.424 88 S N 1.497 117.201 115.700 0.006 0.000 2.423 88 S HA -0.043 4.457 4.470 0.050 0.000 0.231 88 S C 0.630 175.227 174.600 -0.006 0.000 1.014 88 S CA 0.441 58.639 58.200 -0.003 0.000 0.965 88 S CB -0.048 63.151 63.200 -0.001 0.000 0.785 88 S HN 0.695 nan 8.310 nan 0.000 0.495 89 Q N 1.150 120.949 119.800 -0.003 0.000 2.387 89 Q HA 0.537 4.907 4.340 0.050 0.000 0.273 89 Q C -3.029 172.968 176.000 -0.006 0.000 1.089 89 Q CA -2.811 52.989 55.803 -0.005 0.000 0.824 89 Q CB 1.425 30.163 28.738 -0.001 0.000 1.367 89 Q HN 0.090 nan 8.270 nan 0.000 0.443 90 P HA -0.053 nan 4.420 nan 0.000 0.265 90 P C -1.140 176.156 177.300 -0.007 0.000 1.193 90 P CA 0.132 63.224 63.100 -0.013 0.000 0.765 90 P CB 0.428 32.119 31.700 -0.014 0.000 0.823 91 K N 3.607 124.000 120.400 -0.011 0.000 2.234 91 K HA 0.430 4.780 4.320 0.050 0.000 0.277 91 K C -0.750 175.851 176.600 0.002 0.000 1.038 91 K CA -0.398 55.887 56.287 -0.004 0.000 0.888 91 K CB 0.170 32.664 32.500 -0.010 0.000 1.091 91 K HN 0.385 nan 8.250 nan 0.000 0.467 92 I N 5.014 125.594 120.570 0.016 0.000 2.355 92 I HA 0.230 4.430 4.170 0.050 0.000 0.288 92 I C -0.873 175.272 176.117 0.046 0.000 0.999 92 I CA -1.145 60.173 61.300 0.030 0.000 1.163 92 I CB 1.882 39.901 38.000 0.031 0.000 1.316 92 I HN 0.272 nan 8.210 nan 0.000 0.454 93 V N 7.000 126.952 119.914 0.063 0.000 2.357 93 V HA 0.293 4.443 4.120 0.050 0.000 0.284 93 V C 0.187 176.356 176.094 0.125 0.000 1.018 93 V CA -0.918 61.433 62.300 0.086 0.000 0.841 93 V CB 1.379 33.255 31.823 0.089 0.000 0.991 93 V HN 0.633 nan 8.190 nan 0.000 0.437 94 K N 3.284 123.761 120.400 0.129 0.000 2.270 94 K HA 0.160 4.510 4.320 0.050 0.000 0.276 94 K C -0.465 176.285 176.600 0.250 0.000 1.023 94 K CA -0.459 55.932 56.287 0.174 0.000 0.955 94 K CB 1.128 33.702 32.500 0.123 0.000 0.975 94 K HN 0.671 nan 8.250 nan 0.000 0.471 95 W N 4.632 126.004 121.300 0.121 0.000 2.356 95 W HA -0.006 4.688 4.660 0.056 0.000 0.311 95 W C -0.104 176.497 176.519 0.135 0.000 1.328 95 W CA -0.296 57.129 57.345 0.132 0.000 1.251 95 W CB 0.221 29.779 29.460 0.163 0.000 1.280 95 W HN 0.463 nan 8.180 nan 0.000 0.524 96 D N 5.499 125.756 120.400 -0.239 0.000 2.343 96 D HA 0.039 4.709 4.640 0.050 0.000 0.255 96 D C 1.296 176.949 176.300 -1.078 0.000 1.187 96 D CA 0.120 53.862 54.000 -0.429 0.000 0.875 96 D CB 0.929 41.627 40.800 -0.170 0.000 1.136 96 D HN 0.576 nan 8.370 nan 0.000 0.469 97 R N 2.472 122.381 120.500 -0.984 0.000 2.193 97 R HA -0.063 4.307 4.340 0.050 0.000 0.229 97 R C 0.316 176.271 176.300 -0.575 0.000 1.110 97 R CA 0.670 56.059 56.100 -1.185 0.000 0.988 97 R CB 0.176 30.148 30.300 -0.547 0.000 0.871 97 R HN 0.547 nan 8.270 nan 0.000 0.458 98 D N 0.000 120.207 120.400 -0.321 0.000 6.856 98 D HA 0.000 4.670 4.640 0.050 0.000 0.175 98 D CA 0.000 53.941 54.000 -0.097 0.000 0.868 98 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683