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 2a0k_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.320 175.328 -0.013 0.000 0.993 3 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 3 H CB 0.000 29.699 29.762 -0.104 0.000 1.292 4 H N 0.161 119.402 119.070 0.285 0.000 2.677 4 H HA -0.173 4.384 4.556 0.001 0.000 0.321 4 H C -0.135 175.253 175.328 0.100 0.000 1.171 4 H CA 0.836 56.978 56.048 0.157 0.000 1.139 4 H CB -1.490 28.324 29.762 0.086 0.000 1.515 4 H HN 0.449 nan 8.280 nan 0.000 0.423 5 H N -0.031 119.132 119.070 0.154 0.000 2.679 5 H HA 0.099 4.655 4.556 0.001 0.000 0.369 5 H C 1.073 176.514 175.328 0.188 0.000 1.178 5 H CA -0.053 56.087 56.048 0.152 0.000 1.419 5 H CB 0.452 30.279 29.762 0.109 0.000 1.458 5 H HN 0.451 nan 8.280 nan 0.000 0.605 6 H N 1.699 120.908 119.070 0.232 0.000 2.928 6 H HA -0.045 4.511 4.556 0.001 0.000 0.338 6 H C -0.683 174.790 175.328 0.241 0.000 1.047 6 H CA 0.157 56.323 56.048 0.197 0.000 1.435 6 H CB 0.248 30.094 29.762 0.140 0.000 1.428 6 H HN 0.685 nan 8.280 nan 0.000 0.590 7 H N 3.756 122.516 119.070 -0.515 0.000 2.511 7 H HA 0.162 4.719 4.556 0.002 0.000 0.328 7 H C -0.380 174.677 175.328 -0.451 0.000 1.044 7 H CA -0.632 55.223 56.048 -0.321 0.000 1.212 7 H CB 0.319 30.007 29.762 -0.123 0.000 1.428 7 H HN 0.755 nan 8.280 nan 0.000 0.483 11 K N 2.545 122.943 120.400 -0.004 0.000 2.482 11 K HA 0.575 4.896 4.320 0.001 0.000 0.251 11 K C -0.974 175.576 176.600 -0.084 0.000 0.936 11 K CA -0.612 55.654 56.287 -0.034 0.000 0.791 11 K CB 2.383 34.892 32.500 0.015 0.000 1.213 11 K HN 0.344 nan 8.250 nan 0.000 0.428 12 I N 2.617 123.117 120.570 -0.117 0.000 2.436 12 I HA 0.218 4.389 4.170 0.001 0.000 0.289 12 I C -0.909 175.227 176.117 0.030 0.000 1.010 12 I CA -1.134 60.095 61.300 -0.118 0.000 1.098 12 I CB 1.168 38.996 38.000 -0.287 0.000 1.266 12 I HN 0.565 nan 8.210 nan 0.000 0.434 13 Y N 7.381 127.665 120.300 -0.026 0.000 2.402 13 Y HA 0.301 4.851 4.550 0.001 0.000 0.333 13 Y C -0.090 175.855 175.900 0.074 0.000 1.076 13 Y CA -0.407 57.701 58.100 0.013 0.000 1.299 13 Y CB 0.607 39.080 38.460 0.021 0.000 1.197 13 Y HN 0.291 nan 8.280 nan 0.000 0.517 14 I N 7.397 127.688 120.570 -0.464 0.000 2.316 14 I HA 0.308 4.479 4.170 0.001 0.000 0.286 14 I C 0.202 176.113 176.117 -0.343 0.000 1.107 14 I CA -0.569 60.626 61.300 -0.174 0.000 1.219 14 I CB -0.638 37.363 38.000 0.001 0.000 1.455 14 I HN 0.700 nan 8.210 nan 0.000 0.498 15 A N 4.253 126.938 122.820 -0.224 0.000 2.309 15 A HA 0.908 5.229 4.320 0.001 0.000 0.298 15 A C 0.503 178.060 177.584 -0.045 0.000 1.165 15 A CA -0.016 51.928 52.037 -0.156 0.000 0.821 15 A CB 0.988 20.031 19.000 0.070 0.000 1.102 15 A HN 0.904 nan 8.150 nan 0.000 0.500 16 G N 1.592 110.321 108.800 -0.118 0.000 2.352 16 G HA2 0.394 4.355 3.960 0.001 0.000 0.305 16 G HA3 0.394 4.355 3.960 0.001 0.000 0.305 16 G C -2.869 171.832 174.900 -0.332 0.000 1.537 16 G CA -0.090 44.876 45.100 -0.223 0.000 0.959 16 G HN 0.417 nan 8.290 nan 0.000 0.668 17 P HA 0.181 nan 4.420 nan 0.000 0.253 17 P C 1.537 178.599 177.300 -0.397 0.000 1.281 17 P CA 0.833 63.667 63.100 -0.444 0.000 0.792 17 P CB 0.449 31.712 31.700 -0.728 0.000 1.193 18 A N 0.496 122.997 122.820 -0.532 0.000 2.024 18 A HA -0.149 4.172 4.320 0.001 0.000 0.220 18 A C 2.242 179.557 177.584 -0.448 0.000 1.164 18 A CA 1.457 53.155 52.037 -0.565 0.000 0.643 18 A CB -1.637 16.756 19.000 -1.013 0.000 0.806 18 A HN 0.182 nan 8.150 nan 0.000 0.451 19 V N -1.023 118.595 119.914 -0.494 0.000 2.546 19 V HA -0.239 3.882 4.120 0.001 0.000 0.254 19 V C 1.865 177.696 176.094 -0.438 0.000 1.076 19 V CA 2.099 64.134 62.300 -0.441 0.000 1.087 19 V CB -0.708 30.781 31.823 -0.557 0.000 0.674 19 V HN 0.619 nan 8.190 nan 0.000 0.470 20 F N -0.320 119.587 119.950 -0.072 0.000 2.797 20 F HA 0.245 4.773 4.527 0.002 0.000 0.302 20 F C 1.156 176.970 175.800 0.023 0.000 1.130 20 F CA -0.556 57.451 58.000 0.011 0.000 1.387 20 F CB -0.337 38.723 39.000 0.100 0.000 1.107 20 F HN 0.171 nan 8.300 nan 0.000 0.577 21 N N 1.898 120.645 118.700 0.079 0.000 2.416 21 N HA -0.007 4.733 4.740 0.001 0.000 0.246 21 N C -1.423 174.114 175.510 0.044 0.000 1.260 21 N CA -1.010 52.066 53.050 0.043 0.000 0.897 21 N CB 0.197 38.662 38.487 -0.036 0.000 1.110 21 N HN -0.106 nan 8.380 nan 0.000 0.439 22 P HA -0.150 nan 4.420 nan 0.000 0.217 22 P C -0.004 177.309 177.300 0.023 0.000 1.151 22 P CA 1.376 64.496 63.100 0.035 0.000 0.849 22 P CB 0.079 31.794 31.700 0.025 0.000 0.787 26 A N 1.704 124.516 122.820 -0.014 0.000 1.884 26 A HA -0.081 4.240 4.320 0.001 0.000 0.219 26 A C 2.775 180.357 177.584 -0.005 0.000 1.197 26 A CA 3.344 55.410 52.037 0.048 0.000 0.637 26 A CB -0.895 18.124 19.000 0.032 0.000 0.827 26 A HN 1.330 nan 8.150 nan 0.000 0.450 27 S N -1.881 113.797 115.700 -0.036 0.000 2.368 27 S HA -0.232 4.239 4.470 0.001 0.000 0.225 27 S C 1.969 176.527 174.600 -0.070 0.000 1.030 27 S CA 1.536 59.711 58.200 -0.041 0.000 0.999 27 S CB -0.848 62.336 63.200 -0.025 0.000 0.844 27 S HN 0.632 nan 8.310 nan 0.000 0.459 28 Y N 1.617 121.766 120.300 -0.252 0.000 2.114 28 Y HA -0.135 4.416 4.550 0.002 0.000 0.284 28 Y C 2.184 177.893 175.900 -0.318 0.000 1.143 28 Y CA 1.670 59.571 58.100 -0.332 0.000 1.135 28 Y CB -0.762 37.413 38.460 -0.475 0.000 0.980 28 Y HN 0.216 nan 8.280 nan 0.000 0.499 29 Y N 0.415 120.654 120.300 -0.102 0.000 2.224 29 Y HA -0.224 4.326 4.550 0.001 0.000 0.289 29 Y C 2.333 178.075 175.900 -0.263 0.000 1.146 29 Y CA 1.295 59.264 58.100 -0.218 0.000 1.182 29 Y CB -1.127 37.272 38.460 -0.102 0.000 0.983 29 Y HN 0.229 nan 8.280 nan 0.000 0.524 30 N N 0.384 119.053 118.700 -0.051 0.000 2.120 30 N HA -0.141 4.600 4.740 0.001 0.000 0.188 30 N C 1.690 177.095 175.510 -0.175 0.000 1.024 30 N CA 1.309 54.302 53.050 -0.094 0.000 0.852 30 N CB -0.325 38.125 38.487 -0.062 0.000 1.003 30 N HN 0.361 nan 8.380 nan 0.000 0.424 31 K N 0.350 120.604 120.400 -0.244 0.000 2.057 31 K HA -0.032 4.289 4.320 0.001 0.000 0.207 31 K C 1.984 178.330 176.600 -0.424 0.000 1.049 31 K CA 0.790 56.896 56.287 -0.300 0.000 0.931 31 K CB -0.163 32.142 32.500 -0.324 0.000 0.714 31 K HN -0.044 nan 8.250 nan 0.000 0.440 32 V N 1.418 120.957 119.914 -0.625 0.000 2.295 32 V HA -0.267 3.854 4.120 0.001 0.000 0.246 32 V C 2.248 178.076 176.094 -0.442 0.000 1.049 32 V CA 1.712 63.548 62.300 -0.774 0.000 1.024 32 V CB -0.475 30.778 31.823 -0.950 0.000 0.648 32 V HN 0.289 nan 8.190 nan 0.000 0.447 33 R N -0.274 120.047 120.500 -0.298 0.000 2.083 33 R HA -0.232 4.109 4.340 0.001 0.000 0.237 33 R C 2.417 178.615 176.300 -0.169 0.000 1.137 33 R CA 1.974 57.955 56.100 -0.199 0.000 0.951 33 R CB -0.367 29.851 30.300 -0.137 0.000 0.851 33 R HN 0.632 nan 8.270 nan 0.000 0.434 34 E N 0.609 120.712 120.200 -0.163 0.000 2.077 34 E HA -0.200 4.151 4.350 0.001 0.000 0.193 34 E C 1.931 178.466 176.600 -0.108 0.000 0.989 34 E CA 0.848 57.180 56.400 -0.115 0.000 0.800 34 E CB 0.058 29.697 29.700 -0.101 0.000 0.746 34 E HN 0.118 nan 8.360 nan 0.000 0.452 35 L N 0.374 121.497 121.223 -0.166 0.000 2.056 35 L HA -0.125 4.216 4.340 0.001 0.000 0.207 35 L C 2.087 178.865 176.870 -0.153 0.000 1.078 35 L CA 1.238 55.995 54.840 -0.138 0.000 0.749 35 L CB -0.258 41.683 42.059 -0.198 0.000 0.901 35 L HN 0.171 nan 8.230 nan 0.000 0.433 36 L N -0.507 120.535 121.223 -0.302 0.000 2.156 36 L HA -0.118 4.223 4.340 0.001 0.000 0.208 36 L C 2.454 179.307 176.870 -0.028 0.000 1.095 36 L CA 1.381 56.071 54.840 -0.250 0.000 0.770 36 L CB -0.877 40.988 42.059 -0.325 0.000 0.914 36 L HN 0.228 nan 8.230 nan 0.000 0.439 37 K N 0.342 120.712 120.400 -0.050 0.000 2.103 37 K HA -0.190 4.131 4.320 0.001 0.000 0.207 37 K C 1.955 178.573 176.600 0.029 0.000 1.048 37 K CA 1.510 57.789 56.287 -0.013 0.000 0.930 37 K CB -0.061 32.419 32.500 -0.033 0.000 0.716 37 K HN 0.173 nan 8.250 nan 0.000 0.444 38 K N 0.077 120.505 120.400 0.046 0.000 2.211 38 K HA -0.109 4.212 4.320 0.001 0.000 0.204 38 K C 0.960 177.622 176.600 0.103 0.000 1.047 38 K CA 1.238 57.567 56.287 0.070 0.000 0.935 38 K CB 0.083 32.632 32.500 0.081 0.000 0.728 38 K HN 0.197 nan 8.250 nan 0.000 0.452 39 E N 0.153 120.448 120.200 0.158 0.000 2.498 39 E HA -0.008 4.343 4.350 0.001 0.000 0.203 39 E C -0.294 176.403 176.600 0.163 0.000 1.013 39 E CA -0.085 56.428 56.400 0.189 0.000 0.927 39 E CB 0.191 30.087 29.700 0.326 0.000 1.012 39 E HN 0.189 nan 8.360 nan 0.000 0.482 40 N N 0.315 119.084 118.700 0.116 0.000 2.754 40 N HA -0.163 4.578 4.740 0.001 0.000 0.248 40 N C -0.862 174.709 175.510 0.101 0.000 1.093 40 N CA 0.493 53.598 53.050 0.091 0.000 0.699 40 N CB -1.272 37.270 38.487 0.091 0.000 1.016 40 N HN -0.041 nan 8.380 nan 0.000 0.552 44 L N 3.171 124.365 121.223 -0.048 0.000 2.272 44 L HA 0.523 4.864 4.340 0.001 0.000 0.284 44 L C 0.183 177.000 176.870 -0.088 0.000 1.045 44 L CA -0.532 54.308 54.840 -0.000 0.000 0.842 44 L CB 0.691 42.833 42.059 0.138 0.000 1.224 44 L HN 0.338 nan 8.230 nan 0.000 0.430 45 I N 5.022 125.477 120.570 -0.192 0.000 2.359 45 I HA 0.257 4.428 4.170 0.001 0.000 0.294 45 I C -1.336 174.596 176.117 -0.308 0.000 0.987 45 I CA -1.761 59.293 61.300 -0.410 0.000 1.225 45 I CB 2.133 39.737 38.000 -0.660 0.000 1.366 45 I HN 0.331 nan 8.210 nan 0.000 0.466 46 P HA -0.178 nan 4.420 nan 0.000 0.217 46 P C 1.160 178.392 177.300 -0.113 0.000 1.148 46 P CA 1.382 64.419 63.100 -0.105 0.000 0.828 46 P CB -0.007 31.634 31.700 -0.099 0.000 0.783 47 T N -5.799 108.630 114.554 -0.209 0.000 3.107 47 T HA 0.099 4.450 4.350 0.001 0.000 0.249 47 T C 0.349 174.973 174.700 -0.126 0.000 1.096 47 T CA -0.247 61.771 62.100 -0.137 0.000 1.012 47 T CB -0.724 68.082 68.868 -0.103 0.000 0.977 47 T HN -0.067 nan 8.240 nan 0.000 0.527 48 D N 3.138 123.448 120.400 -0.151 0.000 2.425 48 D HA 0.206 4.847 4.640 0.001 0.000 0.247 48 D C 0.465 176.729 176.300 -0.060 0.000 1.147 48 D CA 0.381 54.315 54.000 -0.110 0.000 0.879 48 D CB 0.115 40.845 40.800 -0.117 0.000 1.179 48 D HN 0.119 nan 8.370 nan 0.000 0.456 49 N N 1.690 120.362 118.700 -0.047 0.000 2.727 49 N HA -0.248 4.493 4.740 0.001 0.000 0.249 49 N C -0.434 175.062 175.510 -0.023 0.000 1.048 49 N CA 0.517 53.550 53.050 -0.029 0.000 0.714 49 N CB -0.670 37.804 38.487 -0.022 0.000 0.959 49 N HN 0.650 nan 8.380 nan 0.000 0.544 50 E N 0.164 120.348 120.200 -0.026 0.000 2.465 50 E HA 0.274 4.625 4.350 0.001 0.000 0.260 50 E C 0.572 177.165 176.600 -0.011 0.000 0.980 50 E CA 0.079 56.467 56.400 -0.020 0.000 0.927 50 E CB 0.530 30.217 29.700 -0.022 0.000 0.934 50 E HN 0.380 nan 8.360 nan 0.000 0.459 51 A N 2.852 125.668 122.820 -0.007 0.000 2.249 51 A HA 0.223 4.544 4.320 0.001 0.000 0.281 51 A C 1.029 178.612 177.584 -0.002 0.000 1.127 51 A CA 0.206 52.241 52.037 -0.004 0.000 0.833 51 A CB 0.652 19.651 19.000 -0.002 0.000 1.140 51 A HN 0.822 nan 8.150 nan 0.000 0.502 52 T N -2.471 112.083 114.554 -0.000 0.000 3.015 52 T HA 0.216 4.567 4.350 0.001 0.000 0.250 52 T C 0.327 175.028 174.700 0.003 0.000 1.057 52 T CA 0.509 62.611 62.100 0.002 0.000 1.066 52 T CB -0.160 68.710 68.868 0.002 0.000 0.959 52 T HN 0.616 nan 8.240 nan 0.000 0.488 53 E N 0.687 120.887 120.200 0.001 0.000 2.216 53 E HA 0.649 5.000 4.350 0.001 0.000 0.279 53 E C 1.036 177.635 176.600 -0.001 0.000 0.997 53 E CA -0.284 56.116 56.400 0.001 0.000 0.817 53 E CB 1.640 31.340 29.700 0.000 0.000 1.096 53 E HN 0.258 nan 8.360 nan 0.000 0.393 54 A N 4.012 126.831 122.820 -0.002 0.000 1.903 54 A HA -0.231 4.089 4.320 0.001 0.000 0.219 54 A C 1.873 179.448 177.584 -0.015 0.000 1.191 54 A CA 1.567 53.599 52.037 -0.008 0.000 0.638 54 A CB -0.555 18.439 19.000 -0.010 0.000 0.823 54 A HN 0.689 nan 8.150 nan 0.000 0.451 55 L N -0.790 120.426 121.223 -0.012 0.000 2.141 55 L HA -0.161 4.180 4.340 0.001 0.000 0.209 55 L C 2.013 178.879 176.870 -0.007 0.000 1.094 55 L CA 1.228 56.060 54.840 -0.012 0.000 0.763 55 L CB -0.593 41.462 42.059 -0.006 0.000 0.908 55 L HN 0.334 nan 8.230 nan 0.000 0.437 56 D N 0.317 120.715 120.400 -0.004 0.000 2.117 56 D HA -0.121 4.520 4.640 0.001 0.000 0.198 56 D C 2.315 178.614 176.300 -0.001 0.000 0.982 56 D CA 1.173 55.173 54.000 -0.001 0.000 0.828 56 D CB -0.022 40.778 40.800 -0.000 0.000 0.967 56 D HN 0.284 nan 8.370 nan 0.000 0.464 57 I N 0.826 121.395 120.570 -0.003 0.000 2.127 57 I HA -0.283 3.888 4.170 0.001 0.000 0.241 57 I C 2.688 178.805 176.117 0.001 0.000 1.075 57 I CA 1.050 62.349 61.300 -0.001 0.000 1.334 57 I CB -0.236 37.762 38.000 -0.003 0.000 1.040 57 I HN -0.059 nan 8.210 nan 0.000 0.405 58 R N 0.675 121.166 120.500 -0.014 0.000 2.080 58 R HA -0.279 4.062 4.340 0.001 0.000 0.236 58 R C 2.413 178.719 176.300 0.010 0.000 1.137 58 R CA 2.021 58.107 56.100 -0.024 0.000 0.943 58 R CB -0.242 30.020 30.300 -0.064 0.000 0.846 58 R HN 0.214 nan 8.270 nan 0.000 0.431 59 Q N 0.641 120.447 119.800 0.009 0.000 2.124 59 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 59 Q C 1.726 177.733 176.000 0.012 0.000 0.977 59 Q CA 1.707 57.520 55.803 0.016 0.000 0.850 59 Q CB 0.067 28.812 28.738 0.012 0.000 0.901 59 Q HN 0.173 nan 8.270 nan 0.000 0.429 60 K N 0.182 120.588 120.400 0.011 0.000 2.097 60 K HA -0.061 4.260 4.320 0.001 0.000 0.206 60 K C 1.764 178.374 176.600 0.017 0.000 1.049 60 K CA 1.097 57.392 56.287 0.012 0.000 0.933 60 K CB -0.302 32.205 32.500 0.012 0.000 0.717 60 K HN 0.388 nan 8.250 nan 0.000 0.442 61 N N 0.928 119.647 118.700 0.031 0.000 2.142 61 N HA -0.073 4.668 4.740 0.001 0.000 0.186 61 N C 2.064 177.515 175.510 -0.098 0.000 1.023 61 N CA 0.898 53.972 53.050 0.040 0.000 0.852 61 N CB -0.093 38.467 38.487 0.122 0.000 0.998 61 N HN 0.143 nan 8.380 nan 0.000 0.424 62 I N 1.103 121.656 120.570 -0.028 0.000 2.208 62 I HA -0.237 3.934 4.170 0.001 0.000 0.245 62 I C 1.591 177.657 176.117 -0.086 0.000 1.097 62 I CA 0.741 62.015 61.300 -0.044 0.000 1.363 62 I CB -0.214 37.812 38.000 0.045 0.000 1.051 62 I HN 0.174 nan 8.210 nan 0.000 0.413 66 K N 1.485 121.829 120.400 -0.094 0.000 2.103 66 K HA -0.172 4.149 4.320 0.001 0.000 0.207 66 K C 0.935 177.530 176.600 -0.008 0.000 1.048 66 K CA 1.974 58.237 56.287 -0.040 0.000 0.930 66 K CB -0.063 32.419 32.500 -0.030 0.000 0.716 66 K HN 0.297 nan 8.250 nan 0.000 0.444 67 D N 0.315 120.713 120.400 -0.002 0.000 2.277 67 D HA -0.055 4.586 4.640 0.001 0.000 0.208 67 D C 0.968 177.306 176.300 0.064 0.000 0.962 67 D CA 0.398 54.420 54.000 0.037 0.000 0.865 67 D CB -0.349 40.474 40.800 0.039 0.000 0.939 67 D HN 0.312 nan 8.370 nan 0.000 0.510 68 C N 0.209 119.535 119.300 0.044 0.000 2.580 68 C HA 0.292 4.753 4.460 0.001 0.000 0.371 68 C C 1.469 176.490 174.990 0.052 0.000 1.308 68 C CA -0.720 58.333 59.018 0.058 0.000 2.428 68 C CB 1.441 29.224 27.740 0.072 0.000 2.529 68 C HN 0.121 nan 8.230 nan 0.000 0.657 69 D N 0.991 121.394 120.400 0.005 0.000 2.301 69 D HA 0.286 4.927 4.640 0.001 0.000 0.206 69 D C 0.756 177.019 176.300 -0.061 0.000 0.979 69 D CA 1.437 55.348 54.000 -0.148 0.000 0.874 69 D CB 0.528 40.979 40.800 -0.582 0.000 0.968 69 D HN 0.935 nan 8.370 nan 0.000 0.510 70 A N 0.011 122.856 122.820 0.042 0.000 2.606 70 A HA 0.547 4.868 4.320 0.001 0.000 0.293 70 A C -1.297 176.352 177.584 0.108 0.000 1.082 70 A CA -0.564 51.553 52.037 0.134 0.000 0.685 70 A CB 1.610 20.795 19.000 0.308 0.000 1.284 70 A HN -0.118 nan 8.150 nan 0.000 0.408 71 V N 1.664 121.666 119.914 0.147 0.000 2.398 71 V HA 0.433 4.554 4.120 0.001 0.000 0.286 71 V C -0.400 175.781 176.094 0.144 0.000 1.026 71 V CA -0.175 62.237 62.300 0.187 0.000 0.868 71 V CB 1.293 33.250 31.823 0.224 0.000 0.982 71 V HN 0.641 nan 8.190 nan 0.000 0.443 72 I N 4.427 125.071 120.570 0.124 0.000 2.330 72 I HA 0.628 4.799 4.170 0.001 0.000 0.289 72 I C 0.339 176.593 176.117 0.227 0.000 1.001 72 I CA -0.303 61.072 61.300 0.125 0.000 1.193 72 I CB 1.493 39.428 38.000 -0.108 0.000 1.345 72 I HN 0.679 nan 8.210 nan 0.000 0.461 73 A N 4.777 127.709 122.820 0.186 0.000 2.303 73 A HA 0.374 4.695 4.320 0.001 0.000 0.320 73 A C -0.593 176.896 177.584 -0.158 0.000 1.192 73 A CA -0.566 51.508 52.037 0.062 0.000 0.821 73 A CB 0.828 19.837 19.000 0.015 0.000 1.188 73 A HN 0.649 nan 8.150 nan 0.000 0.492 74 D N 2.997 123.212 120.400 -0.308 0.000 2.374 74 D HA 0.234 4.875 4.640 0.001 0.000 0.240 74 D C 0.122 176.122 176.300 -0.498 0.000 1.229 74 D CA 0.077 53.581 54.000 -0.827 0.000 0.895 74 D CB 0.266 40.757 40.800 -0.515 0.000 1.046 74 D HN 0.437 nan 8.370 nan 0.000 0.498 75 L N 2.514 123.452 121.223 -0.475 0.000 2.848 75 L HA 0.170 4.510 4.340 0.001 0.000 0.240 75 L C 0.753 177.558 176.870 -0.108 0.000 1.232 75 L CA -0.345 54.308 54.840 -0.312 0.000 1.031 75 L CB -0.101 41.620 42.059 -0.563 0.000 1.338 75 L HN 0.149 nan 8.230 nan 0.000 0.509 76 S N 1.542 117.171 115.700 -0.120 0.000 2.573 76 S HA 0.119 4.590 4.470 0.001 0.000 0.277 76 S C -2.082 172.576 174.600 0.097 0.000 1.346 76 S CA -0.861 57.359 58.200 0.033 0.000 1.034 76 S CB 0.136 63.355 63.200 0.031 0.000 0.879 76 S HN 0.118 nan 8.310 nan 0.000 0.528 77 P HA 0.031 nan 4.420 nan 0.000 0.261 77 P C -0.891 176.520 177.300 0.185 0.000 1.173 77 P CA 0.342 63.530 63.100 0.146 0.000 0.760 77 P CB -0.034 31.728 31.700 0.104 0.000 0.783 78 F N 4.707 124.655 119.950 -0.003 0.000 2.539 78 F HA 0.358 4.886 4.527 0.001 0.000 0.328 78 F C 0.646 176.421 175.800 -0.041 0.000 1.148 78 F CA -0.847 57.140 58.000 -0.021 0.000 0.940 78 F CB 1.180 40.174 39.000 -0.009 0.000 1.194 78 F HN 0.326 nan 8.300 nan 0.000 0.438 79 R N 3.665 123.826 120.500 -0.565 0.000 3.336 79 R HA -0.119 4.222 4.340 0.001 0.000 0.260 79 R C 0.304 176.446 176.300 -0.264 0.000 1.032 79 R CA 0.843 56.644 56.100 -0.498 0.000 0.693 79 R CB -1.769 28.119 30.300 -0.688 0.000 1.134 79 R HN 1.452 nan 8.270 nan 0.000 0.433 80 G N -1.528 107.136 108.800 -0.226 0.000 2.280 80 G HA2 -0.158 3.803 3.960 0.001 0.000 0.277 80 G HA3 -0.158 3.803 3.960 0.001 0.000 0.277 80 G C -0.088 174.675 174.900 -0.228 0.000 1.288 80 G CA -0.302 44.638 45.100 -0.268 0.000 1.075 80 G HN 0.218 nan 8.290 nan 0.000 0.480 81 H N 1.238 120.269 119.070 -0.065 0.000 2.548 81 H HA 0.149 4.706 4.556 0.001 0.000 0.268 81 H C 0.699 176.092 175.328 0.108 0.000 0.975 81 H CA 1.242 57.255 56.048 -0.058 0.000 1.195 81 H CB 0.336 29.892 29.762 -0.345 0.000 1.397 81 H HN 0.403 nan 8.280 nan 0.000 0.572 82 E N 1.826 122.169 120.200 0.238 0.000 2.301 82 E HA 0.225 4.576 4.350 0.001 0.000 0.275 82 E C -2.282 174.434 176.600 0.193 0.000 1.030 82 E CA -2.127 54.415 56.400 0.236 0.000 0.852 82 E CB 0.963 30.787 29.700 0.208 0.000 1.060 82 E HN 0.122 nan 8.360 nan 0.000 0.401 83 P HA -0.052 nan 4.420 nan 0.000 0.271 83 P C -0.349 177.030 177.300 0.131 0.000 1.244 83 P CA -0.199 62.953 63.100 0.087 0.000 0.793 83 P CB 0.405 32.060 31.700 -0.076 0.000 0.984 84 D N 0.119 120.566 120.400 0.080 0.000 2.450 84 D HA -0.042 4.599 4.640 0.001 0.000 0.247 84 D C 0.620 176.951 176.300 0.052 0.000 1.162 84 D CA 0.174 54.201 54.000 0.045 0.000 0.879 84 D CB 0.111 40.738 40.800 -0.288 0.000 1.163 84 D HN 0.196 nan 8.370 nan 0.000 0.472 85 C N 3.276 122.638 119.300 0.103 0.000 2.422 85 C HA 0.026 4.487 4.460 0.001 0.000 0.279 85 C C 2.507 177.566 174.990 0.115 0.000 1.305 85 C CA 1.004 60.081 59.018 0.099 0.000 1.757 85 C CB -1.189 26.610 27.740 0.097 0.000 1.962 85 C HN 0.875 nan 8.230 nan 0.000 0.499 86 G N 0.226 109.085 108.800 0.099 0.000 2.421 86 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 86 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 86 G C 1.680 176.671 174.900 0.152 0.000 1.171 86 G CA 1.715 46.881 45.100 0.110 0.000 0.775 86 G HN 0.504 nan 8.290 nan 0.000 0.543 87 T N 1.774 116.374 114.554 0.077 0.000 2.746 87 T HA -0.011 4.340 4.350 0.001 0.000 0.267 87 T C 2.803 177.547 174.700 0.074 0.000 1.039 87 T CA 1.592 63.726 62.100 0.057 0.000 1.142 87 T CB -0.416 68.420 68.868 -0.053 0.000 0.866 87 T HN 0.386 nan 8.240 nan 0.000 0.444 88 A N 1.201 124.055 122.820 0.057 0.000 1.902 88 A HA -0.055 4.266 4.320 0.001 0.000 0.217 88 A C 2.030 179.670 177.584 0.094 0.000 1.181 88 A CA 1.528 53.590 52.037 0.042 0.000 0.623 88 A CB -1.091 17.931 19.000 0.037 0.000 0.818 88 A HN 0.513 nan 8.150 nan 0.000 0.443 89 F N 0.937 120.894 119.950 0.011 0.000 2.120 89 F HA -0.230 4.298 4.527 0.001 0.000 0.300 89 F C 2.139 177.947 175.800 0.014 0.000 1.095 89 F CA 2.400 60.409 58.000 0.015 0.000 1.249 89 F CB -0.203 38.811 39.000 0.024 0.000 0.995 89 F HN 0.357 nan 8.300 nan 0.000 0.480 90 E N -0.261 120.094 120.200 0.258 0.000 2.106 90 E HA -0.161 4.190 4.350 0.001 0.000 0.192 90 E C 2.264 178.877 176.600 0.021 0.000 0.984 90 E CA 1.403 57.899 56.400 0.159 0.000 0.806 90 E CB -0.272 29.633 29.700 0.342 0.000 0.750 90 E HN 0.304 nan 8.360 nan 0.000 0.458 91 V N 0.669 120.600 119.914 0.028 0.000 2.343 91 V HA -0.208 3.913 4.120 0.001 0.000 0.247 91 V C 2.275 178.331 176.094 -0.062 0.000 1.051 91 V CA 1.982 64.279 62.300 -0.006 0.000 1.036 91 V CB -0.953 30.860 31.823 -0.018 0.000 0.654 91 V HN 0.436 nan 8.190 nan 0.000 0.451 92 G N -1.196 107.536 108.800 -0.114 0.000 2.421 92 G HA2 -0.271 3.690 3.960 0.001 0.000 0.216 92 G HA3 -0.271 3.690 3.960 0.001 0.000 0.216 92 G C 1.776 176.549 174.900 -0.211 0.000 1.171 92 G CA 1.285 46.288 45.100 -0.162 0.000 0.775 92 G HN 0.515 nan 8.290 nan 0.000 0.543 93 C N 0.933 120.040 119.300 -0.323 0.000 2.393 93 C HA 0.020 4.481 4.460 0.001 0.000 0.276 93 C C 3.569 178.466 174.990 -0.155 0.000 1.215 93 C CA 1.198 60.044 59.018 -0.288 0.000 1.743 93 C CB -1.045 26.501 27.740 -0.322 0.000 2.044 93 C HN 0.581 nan 8.230 nan 0.000 0.464 94 A N 0.268 123.021 122.820 -0.112 0.000 1.902 94 A HA 0.039 4.360 4.320 0.001 0.000 0.217 94 A C 2.368 179.931 177.584 -0.035 0.000 1.181 94 A CA 2.244 54.250 52.037 -0.053 0.000 0.623 94 A CB -0.982 18.015 19.000 -0.006 0.000 0.818 94 A HN 0.618 nan 8.150 nan 0.000 0.443 95 A N -0.086 122.707 122.820 -0.044 0.000 1.883 95 A HA 0.111 4.432 4.320 0.001 0.000 0.217 95 A C 2.501 180.062 177.584 -0.038 0.000 1.186 95 A CA 2.247 54.264 52.037 -0.034 0.000 0.624 95 A CB -1.065 17.910 19.000 -0.041 0.000 0.822 95 A HN 1.143 nan 8.150 nan 0.000 0.444 96 A N -0.712 122.071 122.820 -0.061 0.000 2.019 96 A HA 0.066 4.386 4.320 0.001 0.000 0.219 96 A C 1.870 179.429 177.584 -0.041 0.000 1.164 96 A CA 1.331 53.334 52.037 -0.056 0.000 0.644 96 A CB -0.452 18.500 19.000 -0.080 0.000 0.805 96 A HN 0.471 nan 8.150 nan 0.000 0.449 97 L N -0.638 120.561 121.223 -0.040 0.000 2.611 97 L HA 0.079 4.420 4.340 0.001 0.000 0.229 97 L C -0.053 176.816 176.870 -0.002 0.000 1.137 97 L CA -0.205 54.620 54.840 -0.024 0.000 0.901 97 L CB -0.359 41.681 42.059 -0.033 0.000 1.098 97 L HN 0.373 nan 8.230 nan 0.000 0.456 98 N N 0.232 118.933 118.700 0.002 0.000 2.735 98 N HA -0.155 4.586 4.740 0.001 0.000 0.248 98 N C -0.027 175.512 175.510 0.049 0.000 1.083 98 N CA 0.912 53.974 53.050 0.021 0.000 0.703 98 N CB -0.788 37.710 38.487 0.018 0.000 1.005 98 N HN 0.340 nan 8.380 nan 0.000 0.550 102 L N 4.252 125.572 121.223 0.163 0.000 2.341 102 L HA 0.908 5.248 4.340 0.001 0.000 0.278 102 L C 0.167 177.193 176.870 0.261 0.000 1.005 102 L CA -0.472 54.504 54.840 0.227 0.000 0.818 102 L CB 2.320 44.499 42.059 0.200 0.000 1.259 102 L HN 0.812 nan 8.230 nan 0.000 0.418 103 T N -0.391 114.368 114.554 0.341 0.000 2.908 103 T HA 0.817 5.168 4.350 0.001 0.000 0.290 103 T C -0.678 174.322 174.700 0.500 0.000 1.034 103 T CA -0.619 61.657 62.100 0.293 0.000 1.010 103 T CB 2.033 71.001 68.868 0.167 0.000 1.068 103 T HN 0.426 nan 8.240 nan 0.000 0.481 104 F N -1.061 119.052 119.950 0.272 0.000 2.643 104 F HA 0.893 5.421 4.527 0.002 0.000 0.314 104 F C -0.735 175.228 175.800 0.272 0.000 1.096 104 F CA -0.898 57.281 58.000 0.299 0.000 0.953 104 F CB 1.825 41.001 39.000 0.294 0.000 1.345 104 F HN 0.859 nan 8.300 nan 0.000 0.468 105 T N -0.501 114.295 114.554 0.403 0.000 2.932 105 T HA 0.338 4.689 4.350 0.001 0.000 0.318 105 T C 0.283 175.179 174.700 0.326 0.000 1.265 105 T CA 0.011 62.271 62.100 0.266 0.000 1.036 105 T CB 1.400 70.447 68.868 0.298 0.000 1.209 105 T HN 1.164 nan 8.240 nan 0.000 0.484 106 S N 1.871 117.728 115.700 0.261 0.000 2.561 106 S HA 0.139 4.610 4.470 0.001 0.000 0.225 106 S C 0.301 174.995 174.600 0.158 0.000 0.977 106 S CA 0.339 58.669 58.200 0.217 0.000 0.926 106 S CB -0.066 63.245 63.200 0.186 0.000 0.769 106 S HN 0.674 nan 8.310 nan 0.000 0.533 107 D N 0.225 120.716 120.400 0.152 0.000 2.386 107 D HA 0.420 5.061 4.640 0.001 0.000 0.247 107 D C -0.026 176.324 176.300 0.082 0.000 1.336 107 D CA -0.389 53.675 54.000 0.108 0.000 0.976 107 D CB 1.248 42.113 40.800 0.108 0.000 1.257 107 D HN -0.100 nan 8.370 nan 0.000 0.570 108 R N 1.306 121.836 120.500 0.050 0.000 2.317 108 R HA 0.259 4.599 4.340 0.001 0.000 0.208 108 R C 0.639 176.906 176.300 -0.055 0.000 0.914 108 R CA -0.113 55.984 56.100 -0.005 0.000 1.060 108 R CB 0.137 30.442 30.300 0.010 0.000 1.015 108 R HN 0.179 nan 8.270 nan 0.000 0.498 109 R N 1.439 121.918 120.500 -0.035 0.000 2.698 109 R HA 0.012 4.353 4.340 0.001 0.000 0.266 109 R C 0.127 176.377 176.300 -0.083 0.000 1.026 109 R CA -0.120 55.948 56.100 -0.054 0.000 1.102 109 R CB 0.191 30.464 30.300 -0.045 0.000 0.978 109 R HN 0.112 nan 8.270 nan 0.000 0.436 113 E N 1.537 121.722 120.200 -0.025 0.000 2.072 113 E HA -0.079 4.272 4.350 0.001 0.000 0.190 113 E C 1.214 177.752 176.600 -0.103 0.000 0.982 113 E CA 0.970 57.341 56.400 -0.049 0.000 0.803 113 E CB 0.161 29.830 29.700 -0.051 0.000 0.755 113 E HN 0.171 nan 8.360 nan 0.000 0.453 114 K N 0.300 120.592 120.400 -0.181 0.000 2.032 114 K HA -0.158 4.163 4.320 0.001 0.000 0.209 114 K C 1.906 178.095 176.600 -0.684 0.000 1.048 114 K CA 1.466 57.451 56.287 -0.504 0.000 0.927 114 K CB -0.200 31.898 32.500 -0.671 0.000 0.712 114 K HN 0.153 nan 8.250 nan 0.000 0.441 115 Y N -0.335 119.762 120.300 -0.338 0.000 2.516 115 Y HA 0.020 4.571 4.550 0.002 0.000 0.291 115 Y C 1.630 177.490 175.900 -0.068 0.000 1.131 115 Y CA 0.855 58.862 58.100 -0.153 0.000 1.281 115 Y CB 0.296 38.716 38.460 -0.067 0.000 1.013 115 Y HN 0.334 nan 8.280 nan 0.000 0.554 116 G N -0.109 108.715 108.800 0.040 0.000 2.162 116 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 116 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 116 G C 0.252 175.173 174.900 0.035 0.000 0.976 116 G CA 0.478 45.592 45.100 0.023 0.000 0.655 116 G HN 0.503 nan 8.290 nan 0.000 0.533 117 S N -2.749 112.983 115.700 0.053 0.000 2.636 117 S HA 0.611 5.082 4.470 0.001 0.000 0.266 117 S C 1.076 175.683 174.600 0.013 0.000 1.147 117 S CA 0.602 58.819 58.200 0.029 0.000 0.815 117 S CB 0.681 63.901 63.200 0.034 0.000 1.119 117 S HN 1.449 nan 8.310 nan 0.000 0.470 118 G N 0.185 108.977 108.800 -0.013 0.000 2.848 118 G HA2 0.360 4.321 3.960 0.001 0.000 0.208 118 G HA3 0.360 4.321 3.960 0.001 0.000 0.208 118 G C 0.388 175.257 174.900 -0.051 0.000 1.152 118 G CA 0.912 45.990 45.100 -0.037 0.000 0.789 118 G HN 1.364 nan 8.290 nan 0.000 0.531 119 V N -1.868 118.023 119.914 -0.039 0.000 3.078 119 V HA 0.667 4.787 4.120 0.001 0.000 0.311 119 V C -0.710 175.360 176.094 -0.040 0.000 1.138 119 V CA -1.193 61.074 62.300 -0.055 0.000 1.007 119 V CB 2.063 33.867 31.823 -0.031 0.000 1.045 119 V HN 0.117 nan 8.190 nan 0.000 0.432 120 D N 1.860 122.215 120.400 -0.074 0.000 2.440 120 D HA 0.200 4.841 4.640 0.001 0.000 0.269 120 D C 1.103 177.435 176.300 0.054 0.000 1.249 120 D CA -0.036 53.971 54.000 0.012 0.000 1.055 120 D CB 0.596 41.367 40.800 -0.049 0.000 1.104 120 D HN 0.820 nan 8.370 nan 0.000 0.561 121 K N -1.270 119.186 120.400 0.093 0.000 2.360 121 K HA -0.110 4.211 4.320 0.001 0.000 0.201 121 K C -0.009 176.613 176.600 0.036 0.000 1.046 121 K CA 1.175 57.501 56.287 0.065 0.000 0.945 121 K CB -0.151 32.392 32.500 0.072 0.000 0.750 121 K HN 0.239 nan 8.250 nan 0.000 0.464 122 D N 0.832 121.248 120.400 0.027 0.000 2.424 122 D HA 0.009 4.650 4.640 0.001 0.000 0.220 122 D C -0.343 175.958 176.300 0.002 0.000 1.150 122 D CA -0.086 53.922 54.000 0.013 0.000 0.831 122 D CB 0.158 40.966 40.800 0.013 0.000 0.981 122 D HN 0.235 nan 8.370 nan 0.000 0.500 123 N N 0.486 119.186 118.700 -0.001 0.000 2.782 123 N HA -0.176 4.565 4.740 0.001 0.000 0.251 123 N C -0.850 174.647 175.510 -0.021 0.000 1.101 123 N CA 0.353 53.397 53.050 -0.010 0.000 0.764 123 N CB -1.501 36.983 38.487 -0.005 0.000 1.122 123 N HN 0.267 nan 8.380 nan 0.000 0.561 124 L N 0.717 121.920 121.223 -0.033 0.000 2.350 124 L HA 0.362 4.702 4.340 0.001 0.000 0.275 124 L C 1.074 177.898 176.870 -0.077 0.000 1.099 124 L CA -0.716 54.096 54.840 -0.046 0.000 0.808 124 L CB 0.887 42.919 42.059 -0.046 0.000 1.149 124 L HN 0.040 nan 8.230 nan 0.000 0.442 125 R N 1.623 122.086 120.500 -0.062 0.000 2.489 125 R HA 0.234 4.575 4.340 0.001 0.000 0.287 125 R C -0.782 175.451 176.300 -0.110 0.000 1.053 125 R CA -0.332 55.727 56.100 -0.068 0.000 1.036 125 R CB 0.600 30.881 30.300 -0.032 0.000 0.966 125 R HN 0.320 nan 8.270 nan 0.000 0.432 126 V N 3.720 123.554 119.914 -0.133 0.000 2.394 126 V HA 0.077 4.198 4.120 0.001 0.000 0.282 126 V C 0.429 176.489 176.094 -0.057 0.000 1.031 126 V CA -0.604 61.593 62.300 -0.170 0.000 0.881 126 V CB 1.327 33.011 31.823 -0.231 0.000 0.982 126 V HN 0.728 nan 8.190 nan 0.000 0.451 127 E N 2.866 123.073 120.200 0.011 0.000 2.481 127 E HA 0.173 4.524 4.350 0.001 0.000 0.263 127 E C 0.705 177.338 176.600 0.055 0.000 0.992 127 E CA 0.491 56.966 56.400 0.124 0.000 0.938 127 E CB 0.663 30.506 29.700 0.238 0.000 0.933 127 E HN 0.893 nan 8.360 nan 0.000 0.453 128 G N 2.707 111.459 108.800 -0.080 0.000 4.928 128 G HA2 0.303 4.264 3.960 0.001 0.000 0.321 128 G HA3 0.303 4.264 3.960 0.001 0.000 0.321 128 G C -0.415 174.210 174.900 -0.458 0.000 1.455 128 G CA -0.330 44.627 45.100 -0.238 0.000 1.081 128 G HN 0.410 nan 8.290 nan 0.000 0.569 129 F N 0.245 120.158 119.950 -0.062 0.000 2.698 129 F HA 0.311 4.838 4.527 0.001 0.000 0.304 129 F C 1.662 177.390 175.800 -0.121 0.000 1.108 129 F CA -0.249 57.705 58.000 -0.077 0.000 1.263 129 F CB 1.158 40.118 39.000 -0.066 0.000 1.013 129 F HN 0.377 nan 8.300 nan 0.000 0.532 130 G N 1.705 110.497 108.800 -0.013 0.000 2.273 130 G HA2 -0.296 3.665 3.960 0.001 0.000 0.280 130 G HA3 -0.296 3.665 3.960 0.001 0.000 0.280 130 G C -0.257 174.558 174.900 -0.142 0.000 1.047 130 G CA 0.149 45.204 45.100 -0.074 0.000 0.869 130 G HN 0.348 nan 8.290 nan 0.000 0.502 131 L N -0.662 120.474 121.223 -0.145 0.000 2.341 131 L HA 0.511 4.852 4.340 0.001 0.000 0.267 131 L C -0.921 175.765 176.870 -0.307 0.000 1.009 131 L CA -2.442 52.219 54.840 -0.299 0.000 0.819 131 L CB 2.252 44.123 42.059 -0.312 0.000 1.323 131 L HN -0.093 nan 8.230 nan 0.000 0.425 132 P HA -0.007 nan 4.420 nan 0.000 0.233 132 P C -0.583 176.529 177.300 -0.312 0.000 1.167 132 P CA 0.990 63.801 63.100 -0.482 0.000 0.770 132 P CB 0.135 31.452 31.700 -0.637 0.000 0.837 133 F N -3.491 116.491 119.950 0.054 0.000 2.831 133 F HA 0.399 4.926 4.527 0.001 0.000 0.318 133 F C -0.386 175.454 175.800 0.067 0.000 1.174 133 F CA -2.512 55.537 58.000 0.081 0.000 0.918 133 F CB -0.588 38.462 39.000 0.082 0.000 1.364 133 F HN -0.396 nan 8.300 nan 0.000 0.475 134 N N 1.967 120.896 118.700 0.382 0.000 2.131 134 N HA -0.041 4.700 4.740 0.001 0.000 0.276 134 N C -0.216 175.435 175.510 0.235 0.000 1.295 134 N CA 0.149 53.334 53.050 0.226 0.000 0.818 134 N CB 0.312 38.891 38.487 0.153 0.000 1.049 134 N HN 0.760 nan 8.380 nan 0.000 0.484 138 Y N 2.722 123.123 120.300 0.168 0.000 2.331 138 Y HA 0.411 4.961 4.550 0.001 0.000 0.338 138 Y C 0.482 176.415 175.900 0.054 0.000 0.976 138 Y CA -0.665 57.524 58.100 0.149 0.000 1.137 138 Y CB 1.048 39.581 38.460 0.122 0.000 1.172 138 Y HN 0.198 nan 8.280 nan 0.000 0.478 139 D N 2.452 122.559 120.400 -0.488 0.000 2.469 139 D HA 0.240 4.881 4.640 0.001 0.000 0.215 139 D C 1.364 177.350 176.300 -0.524 0.000 1.154 139 D CA 0.488 54.264 54.000 -0.374 0.000 0.832 139 D CB 0.397 41.095 40.800 -0.170 0.000 1.008 139 D HN 0.875 nan 8.370 nan 0.000 0.506 140 G N -0.278 107.844 108.800 -1.130 0.000 2.259 140 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 140 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 140 G C 0.138 174.801 174.900 -0.395 0.000 1.001 140 G CA -0.002 44.712 45.100 -0.643 0.000 0.627 140 G HN 0.338 nan 8.290 nan 0.000 0.501 141 V N 2.202 121.882 119.914 -0.390 0.000 2.637 141 V HA 0.351 4.471 4.120 0.001 0.000 0.296 141 V C 1.108 177.029 176.094 -0.289 0.000 1.046 141 V CA 0.078 62.214 62.300 -0.274 0.000 1.066 141 V CB 1.580 33.254 31.823 -0.248 0.000 0.968 141 V HN 0.506 nan 8.190 nan 0.000 0.483 142 E N 3.181 123.174 120.200 -0.346 0.000 2.568 142 E HA 0.001 4.352 4.350 0.001 0.000 0.262 142 E C -0.703 175.473 176.600 -0.708 0.000 0.961 142 E CA -0.329 55.804 56.400 -0.446 0.000 0.945 142 E CB 0.746 30.121 29.700 -0.542 0.000 0.924 142 E HN 0.492 nan 8.360 nan 0.000 0.467 143 V N 6.437 126.167 119.914 -0.307 0.000 2.427 143 V HA 0.098 4.219 4.120 0.001 0.000 0.268 143 V C -0.010 175.948 176.094 -0.225 0.000 1.046 143 V CA 0.091 62.304 62.300 -0.145 0.000 0.970 143 V CB -0.336 31.524 31.823 0.061 0.000 1.001 143 V HN 0.471 nan 8.190 nan 0.000 0.476 144 F N 2.530 122.601 119.950 0.201 0.000 2.370 144 F HA 0.330 4.858 4.527 0.002 0.000 0.319 144 F C 1.324 177.272 175.800 0.247 0.000 1.129 144 F CA -0.497 57.615 58.000 0.187 0.000 1.109 144 F CB 0.597 39.689 39.000 0.154 0.000 1.262 144 F HN 0.405 nan 8.300 nan 0.000 0.534 145 D N -0.531 120.097 120.400 0.379 0.000 2.348 145 D HA 0.053 4.694 4.640 0.001 0.000 0.211 145 D C 0.193 176.654 176.300 0.269 0.000 0.998 145 D CA 0.697 54.869 54.000 0.286 0.000 0.873 145 D CB 0.215 41.129 40.800 0.191 0.000 0.925 145 D HN 0.402 nan 8.370 nan 0.000 0.524 146 S N -1.843 113.934 115.700 0.127 0.000 2.611 146 S HA 0.228 4.699 4.470 0.001 0.000 0.268 146 S C 0.326 174.430 174.600 -0.826 0.000 1.156 146 S CA -0.872 57.153 58.200 -0.291 0.000 0.817 146 S CB 0.375 63.517 63.200 -0.097 0.000 1.122 146 S HN -0.100 nan 8.310 nan 0.000 0.466 147 F N 1.827 120.937 119.950 -1.398 0.000 2.095 147 F HA -0.052 4.476 4.527 0.001 0.000 0.298 147 F C 2.147 177.736 175.800 -0.352 0.000 1.104 147 F CA 2.435 59.898 58.000 -0.895 0.000 1.232 147 F CB -0.308 38.343 39.000 -0.581 0.000 0.987 147 F HN 0.779 nan 8.300 nan 0.000 0.475 148 E N 0.145 120.320 120.200 -0.042 0.000 2.085 148 E HA -0.198 4.152 4.350 0.001 0.000 0.194 148 E C 2.441 179.021 176.600 -0.034 0.000 0.994 148 E CA 1.769 58.199 56.400 0.051 0.000 0.801 148 E CB -0.609 29.125 29.700 0.057 0.000 0.743 148 E HN 0.513 nan 8.360 nan 0.000 0.453 149 S N 0.218 115.861 115.700 -0.094 0.000 2.406 149 S HA 0.021 4.492 4.470 0.001 0.000 0.228 149 S C 2.202 176.509 174.600 -0.487 0.000 1.020 149 S CA 0.697 58.829 58.200 -0.113 0.000 0.965 149 S CB -0.258 62.989 63.200 0.079 0.000 0.798 149 S HN 0.280 nan 8.310 nan 0.000 0.488 150 A N 1.455 123.901 122.820 -0.624 0.000 1.902 150 A HA 0.065 4.386 4.320 0.001 0.000 0.217 150 A C 1.930 179.240 177.584 -0.458 0.000 1.181 150 A CA 1.395 52.871 52.037 -0.934 0.000 0.623 150 A CB -1.077 17.678 19.000 -0.409 0.000 0.818 150 A HN 0.524 nan 8.150 nan 0.000 0.443 151 F N 0.854 120.502 119.950 -0.505 0.000 2.171 151 F HA -0.094 4.434 4.527 0.001 0.000 0.300 151 F C 2.055 177.815 175.800 -0.067 0.000 1.090 151 F CA 1.722 59.550 58.000 -0.287 0.000 1.293 151 F CB -0.206 38.633 39.000 -0.269 0.000 1.013 151 F HN 0.149 nan 8.300 nan 0.000 0.486 152 K N -1.154 119.141 120.400 -0.176 0.000 2.057 152 K HA -0.255 4.066 4.320 0.001 0.000 0.207 152 K C 2.072 178.581 176.600 -0.150 0.000 1.049 152 K CA 1.843 58.017 56.287 -0.188 0.000 0.931 152 K CB -0.742 31.708 32.500 -0.084 0.000 0.714 152 K HN 0.387 nan 8.250 nan 0.000 0.440 153 Y N 0.692 120.835 120.300 -0.262 0.000 2.181 153 Y HA -0.299 4.252 4.550 0.002 0.000 0.288 153 Y C 2.093 177.948 175.900 -0.076 0.000 1.146 153 Y CA 1.524 59.534 58.100 -0.151 0.000 1.164 153 Y CB -0.308 38.031 38.460 -0.202 0.000 0.982 153 Y HN 0.032 nan 8.280 nan 0.000 0.515 154 F N 0.327 120.260 119.950 -0.028 0.000 2.069 154 F HA -0.293 4.235 4.527 0.001 0.000 0.298 154 F C 1.908 177.618 175.800 -0.149 0.000 1.113 154 F CA 2.006 59.987 58.000 -0.031 0.000 1.214 154 F CB -0.621 38.357 39.000 -0.037 0.000 0.978 154 F HN 0.027 nan 8.300 nan 0.000 0.474 155 L N -0.008 121.094 121.223 -0.202 0.000 2.083 155 L HA -0.208 4.133 4.340 0.001 0.000 0.209 155 L C 2.721 179.432 176.870 -0.264 0.000 1.083 155 L CA 1.207 55.886 54.840 -0.268 0.000 0.752 155 L CB -1.156 40.700 42.059 -0.338 0.000 0.899 155 L HN 0.284 nan 8.230 nan 0.000 0.433 156 A N -0.700 121.954 122.820 -0.275 0.000 2.066 156 A HA -0.085 4.235 4.320 0.001 0.000 0.218 156 A C 1.823 179.212 177.584 -0.326 0.000 1.157 156 A CA 1.203 53.078 52.037 -0.269 0.000 0.670 156 A CB -0.207 18.638 19.000 -0.258 0.000 0.804 156 A HN 0.478 nan 8.150 nan 0.000 0.453 157 N N -2.675 115.782 118.700 -0.405 0.000 2.166 157 N HA 0.175 4.916 4.740 0.001 0.000 0.213 157 N C -0.946 174.390 175.510 -0.291 0.000 1.222 157 N CA 0.077 52.900 53.050 -0.378 0.000 0.900 157 N CB 0.803 38.960 38.487 -0.550 0.000 1.055 157 N HN 0.403 nan 8.380 nan 0.000 0.515 158 F N 3.688 123.305 119.950 -0.556 0.000 2.660 158 F HA 0.374 4.902 4.527 0.001 0.000 0.352 158 F C -2.350 173.167 175.800 -0.471 0.000 1.257 158 F CA -1.828 55.824 58.000 -0.581 0.000 1.200 158 F CB 1.335 39.746 39.000 -0.982 0.000 1.473 158 F HN -0.170 nan 8.300 nan 0.000 0.561 159 P HA 0.088 nan 4.420 nan 0.000 0.272 159 P C 0.011 177.314 177.300 0.005 0.000 1.230 159 P CA 0.043 63.080 63.100 -0.105 0.000 0.788 159 P CB 1.583 33.203 31.700 -0.134 0.000 0.949 160 S N 0.000 115.738 115.700 0.063 0.000 2.498 160 S HA 0.000 4.471 4.470 0.001 0.000 0.327 160 S CA 0.000 58.275 58.200 0.125 0.000 1.107 160 S CB 0.000 63.301 63.200 0.168 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517