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 2it9_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKKEGPGWRI IFDSSRDNFS TLIGGETWAI ELDKSEWKIL VEVVXELCDQ DATA SEQUENCE YKLVKEQLXG DEDITLELER RPWLAILNGD QYGWNLRLIL SASGLFNRGA DATA SEQUENCE EVYWPRHVTN NVVNAXRS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.158 176.117 0.068 0.000 1.063 2 I CA 0.000 61.356 61.300 0.094 0.000 1.566 2 I CB 0.000 38.127 38.000 0.212 0.000 1.214 3 K N 5.768 126.191 120.400 0.037 0.000 2.482 3 K HA 0.705 5.018 4.320 -0.012 0.000 0.251 3 K C -1.507 175.097 176.600 0.006 0.000 0.936 3 K CA -0.824 55.468 56.287 0.009 0.000 0.791 3 K CB 1.937 34.422 32.500 -0.025 0.000 1.213 3 K HN 0.511 nan 8.250 nan 0.000 0.428 4 K N 3.354 123.763 120.400 0.015 0.000 2.397 4 K HA 0.294 4.607 4.320 -0.012 0.000 0.253 4 K C -1.201 175.241 176.600 -0.264 0.000 0.932 4 K CA -0.729 55.573 56.287 0.024 0.000 0.795 4 K CB 2.116 34.757 32.500 0.236 0.000 1.159 4 K HN 0.784 nan 8.250 nan 0.000 0.424 5 E N 0.773 120.613 120.200 -0.600 0.000 2.429 5 E HA 0.730 5.073 4.350 -0.012 0.000 0.280 5 E C -0.788 175.054 176.600 -1.264 0.000 1.068 5 E CA -1.330 54.302 56.400 -1.280 0.000 0.837 5 E CB 1.828 31.135 29.700 -0.655 0.000 1.357 5 E HN 0.614 nan 8.360 nan 0.000 0.455 6 G N -0.105 107.776 108.800 -1.531 0.000 2.489 6 G HA2 0.485 4.437 3.960 -0.012 0.000 0.305 6 G HA3 0.485 4.437 3.960 -0.012 0.000 0.305 6 G C -3.056 171.536 174.900 -0.514 0.000 1.311 6 G CA -1.058 43.616 45.100 -0.710 0.000 0.813 6 G HN 0.373 nan 8.290 nan 0.000 0.480 7 P HA 0.306 nan 4.420 nan 0.000 0.260 7 P C 0.881 178.236 177.300 0.093 0.000 1.207 7 P CA 1.813 64.900 63.100 -0.022 0.000 0.780 7 P CB 0.620 32.345 31.700 0.041 0.000 0.789 8 G N 1.952 110.773 108.800 0.034 0.000 2.159 8 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.256 8 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.256 8 G C -0.369 174.687 174.900 0.260 0.000 0.977 8 G CA -0.045 45.135 45.100 0.133 0.000 0.652 8 G HN 0.643 nan 8.290 nan 0.000 0.531 9 W N -0.752 120.537 121.300 -0.018 0.000 3.153 9 W HA 0.757 5.412 4.660 -0.008 0.000 0.316 9 W C -0.612 175.891 176.519 -0.026 0.000 1.255 9 W CA -0.742 56.610 57.345 0.012 0.000 1.192 9 W CB 0.429 29.813 29.460 -0.127 0.000 1.400 9 W HN 0.811 nan 8.180 nan 0.000 0.568 10 R N 1.456 122.059 120.500 0.172 0.000 2.664 10 R HA 0.815 5.148 4.340 -0.012 0.000 0.266 10 R C -2.062 174.391 176.300 0.256 0.000 1.046 10 R CA -1.050 55.036 56.100 -0.023 0.000 0.885 10 R CB 1.900 32.108 30.300 -0.153 0.000 1.254 10 R HN 0.498 nan 8.270 nan 0.000 0.465 11 I N 3.116 123.809 120.570 0.205 0.000 2.478 11 I HA 0.461 4.624 4.170 -0.012 0.000 0.287 11 I C -0.733 175.421 176.117 0.061 0.000 1.042 11 I CA -0.874 60.534 61.300 0.180 0.000 1.067 11 I CB 2.108 40.255 38.000 0.244 0.000 1.233 11 I HN 0.476 nan 8.210 nan 0.000 0.431 12 I N 5.880 126.461 120.570 0.018 0.000 2.499 12 I HA 0.383 4.546 4.170 -0.012 0.000 0.288 12 I C -1.199 174.930 176.117 0.020 0.000 1.048 12 I CA -0.671 60.635 61.300 0.009 0.000 1.062 12 I CB 2.360 40.354 38.000 -0.009 0.000 1.238 12 I HN 0.380 nan 8.210 nan 0.000 0.426 13 F N 6.140 126.014 119.950 -0.126 0.000 2.444 13 F HA 0.493 5.016 4.527 -0.007 0.000 0.342 13 F C -0.668 175.088 175.800 -0.072 0.000 1.121 13 F CA -0.549 57.367 58.000 -0.140 0.000 0.997 13 F CB 1.175 40.071 39.000 -0.172 0.000 1.130 13 F HN 0.350 nan 8.300 nan 0.000 0.454 14 D N 3.803 123.750 120.400 -0.756 0.000 2.454 14 D HA 0.217 4.850 4.640 -0.012 0.000 0.247 14 D C 0.247 176.061 176.300 -0.810 0.000 1.129 14 D CA -0.196 53.439 54.000 -0.609 0.000 0.877 14 D CB 1.587 42.218 40.800 -0.281 0.000 1.082 14 D HN 0.537 nan 8.370 nan 0.000 0.537 15 S N 1.283 116.477 115.700 -0.843 0.000 2.442 15 S HA -0.169 4.293 4.470 -0.012 0.000 0.236 15 S C 1.932 176.397 174.600 -0.226 0.000 1.007 15 S CA 1.151 59.044 58.200 -0.513 0.000 0.965 15 S CB -0.095 62.989 63.200 -0.194 0.000 0.773 15 S HN 0.640 nan 8.310 nan 0.000 0.504 16 S N 1.237 116.819 115.700 -0.196 0.000 2.481 16 S HA 0.046 4.509 4.470 -0.012 0.000 0.231 16 S C 0.769 175.313 174.600 -0.093 0.000 0.996 16 S CA 0.161 58.295 58.200 -0.110 0.000 0.942 16 S CB -0.164 62.980 63.200 -0.092 0.000 0.768 16 S HN 0.193 nan 8.310 nan 0.000 0.520 17 R N 1.872 122.299 120.500 -0.121 0.000 2.248 17 R HA 0.328 4.661 4.340 -0.012 0.000 0.328 17 R C 1.000 177.268 176.300 -0.054 0.000 1.067 17 R CA 0.615 56.672 56.100 -0.073 0.000 0.924 17 R CB -0.244 30.021 30.300 -0.058 0.000 1.013 17 R HN 0.591 nan 8.270 nan 0.000 0.454 18 D N 1.879 122.253 120.400 -0.044 0.000 2.312 18 D HA -0.145 4.487 4.640 -0.012 0.000 0.211 18 D C 1.145 177.409 176.300 -0.060 0.000 0.964 18 D CA 1.123 55.101 54.000 -0.037 0.000 0.877 18 D CB 0.225 41.003 40.800 -0.035 0.000 0.924 18 D HN 0.454 nan 8.370 nan 0.000 0.515 19 N N -1.595 117.042 118.700 -0.104 0.000 3.420 19 N HA 0.168 4.901 4.740 -0.012 0.000 0.211 19 N C -0.741 174.619 175.510 -0.250 0.000 1.201 19 N CA -0.376 52.523 53.050 -0.251 0.000 1.134 19 N CB 0.061 38.283 38.487 -0.442 0.000 1.366 19 N HN 0.173 nan 8.380 nan 0.000 0.606 20 F N 2.198 122.165 119.950 0.028 0.000 2.652 20 F HA 0.229 4.748 4.527 -0.014 0.000 0.352 20 F C 1.386 177.201 175.800 0.024 0.000 1.259 20 F CA -0.298 57.732 58.000 0.049 0.000 1.249 20 F CB -0.116 38.905 39.000 0.035 0.000 1.628 20 F HN 0.188 nan 8.300 nan 0.000 0.654 21 S N -1.698 114.092 115.700 0.150 0.000 2.575 21 S HA 0.126 4.589 4.470 -0.012 0.000 0.215 21 S C 0.677 175.322 174.600 0.075 0.000 0.966 21 S CA -0.134 58.087 58.200 0.036 0.000 0.911 21 S CB -0.159 63.060 63.200 0.031 0.000 0.780 21 S HN 0.307 nan 8.310 nan 0.000 0.514 22 T N 2.201 116.848 114.554 0.154 0.000 2.863 22 T HA 0.647 4.990 4.350 -0.012 0.000 0.285 22 T C -1.189 173.573 174.700 0.103 0.000 1.009 22 T CA -0.615 61.525 62.100 0.066 0.000 0.989 22 T CB 2.008 70.797 68.868 -0.132 0.000 1.004 22 T HN 0.334 nan 8.240 nan 0.000 0.455 23 L N 4.620 125.881 121.223 0.063 0.000 2.385 23 L HA 0.779 5.112 4.340 -0.012 0.000 0.273 23 L C -1.170 175.799 176.870 0.165 0.000 0.990 23 L CA -1.061 53.851 54.840 0.120 0.000 0.821 23 L CB 0.989 43.091 42.059 0.072 0.000 1.279 23 L HN 0.753 nan 8.230 nan 0.000 0.412 24 I N 1.641 122.388 120.570 0.295 0.000 2.474 24 I HA 0.964 5.127 4.170 -0.012 0.000 0.294 24 I C -0.172 176.143 176.117 0.329 0.000 1.005 24 I CA -0.489 61.074 61.300 0.438 0.000 1.113 24 I CB 1.858 40.274 38.000 0.695 0.000 1.289 24 I HN 0.615 nan 8.210 nan 0.000 0.436 25 G N 2.680 111.572 108.800 0.153 0.000 2.659 25 G HA2 0.727 4.680 3.960 -0.012 0.000 0.296 25 G HA3 0.727 4.680 3.960 -0.012 0.000 0.296 25 G C -0.925 173.559 174.900 -0.694 0.000 1.369 25 G CA -0.604 44.230 45.100 -0.443 0.000 0.937 25 G HN 1.000 nan 8.290 nan 0.000 0.485 26 G N -1.022 106.726 108.800 -1.753 0.000 3.107 26 G HA2 0.491 4.444 3.960 -0.012 0.000 0.232 26 G HA3 0.491 4.444 3.960 -0.012 0.000 0.232 26 G C 0.508 175.056 174.900 -0.586 0.000 1.339 26 G CA 0.088 44.560 45.100 -1.046 0.000 1.033 26 G HN 0.601 nan 8.290 nan 0.000 0.567 27 E N -1.237 118.818 120.200 -0.240 0.000 2.072 27 E HA -0.110 4.232 4.350 -0.012 0.000 0.191 27 E C 1.873 178.407 176.600 -0.110 0.000 0.985 27 E CA 1.730 58.071 56.400 -0.099 0.000 0.801 27 E CB 0.055 29.775 29.700 0.033 0.000 0.750 27 E HN 0.450 nan 8.360 nan 0.000 0.452 28 T N -1.726 112.783 114.554 -0.076 0.000 3.182 28 T HA 0.180 4.523 4.350 -0.012 0.000 0.277 28 T C -0.171 174.606 174.700 0.129 0.000 1.013 28 T CA -0.788 61.339 62.100 0.044 0.000 0.900 28 T CB -0.230 68.721 68.868 0.139 0.000 1.098 28 T HN 0.317 nan 8.240 nan 0.000 0.543 29 W N -0.487 120.823 121.300 0.015 0.000 3.146 29 W HA 0.752 5.405 4.660 -0.010 0.000 0.319 29 W C -2.199 174.328 176.519 0.013 0.000 1.258 29 W CA -1.810 55.534 57.345 -0.001 0.000 1.189 29 W CB 1.052 30.496 29.460 -0.027 0.000 1.412 29 W HN 0.148 nan 8.180 nan 0.000 0.567 30 A N 2.965 125.980 122.820 0.325 0.000 2.574 30 A HA 0.832 5.145 4.320 -0.012 0.000 0.297 30 A C -1.418 176.365 177.584 0.332 0.000 1.062 30 A CA -0.881 51.317 52.037 0.268 0.000 0.686 30 A CB 1.701 20.736 19.000 0.059 0.000 1.285 30 A HN 1.067 nan 8.150 nan 0.000 0.403 31 I N -1.617 119.164 120.570 0.350 0.000 2.769 31 I HA 0.698 4.861 4.170 -0.012 0.000 0.298 31 I C -0.506 175.727 176.117 0.193 0.000 1.128 31 I CA -0.711 60.717 61.300 0.213 0.000 1.031 31 I CB 2.177 40.289 38.000 0.187 0.000 1.235 31 I HN 0.637 nan 8.210 nan 0.000 0.423 32 E N 4.630 124.883 120.200 0.088 0.000 2.319 32 E HA 0.676 5.019 4.350 -0.012 0.000 0.268 32 E C -1.201 175.548 176.600 0.248 0.000 1.050 32 E CA -0.755 55.721 56.400 0.127 0.000 0.878 32 E CB 2.173 31.874 29.700 0.001 0.000 1.066 32 E HN 0.448 nan 8.360 nan 0.000 0.406 33 L N 1.697 123.158 121.223 0.397 0.000 2.388 33 L HA 0.316 4.649 4.340 -0.012 0.000 0.264 33 L C -0.487 176.682 176.870 0.499 0.000 0.998 33 L CA -1.249 53.894 54.840 0.505 0.000 0.817 33 L CB 1.825 44.215 42.059 0.551 0.000 1.338 33 L HN 0.594 nan 8.230 nan 0.000 0.414 34 D N 0.791 121.442 120.400 0.418 0.000 2.383 34 D HA 0.280 4.913 4.640 -0.012 0.000 0.248 34 D C 0.928 177.394 176.300 0.278 0.000 1.170 34 D CA -0.100 54.014 54.000 0.189 0.000 0.977 34 D CB 0.892 41.669 40.800 -0.038 0.000 1.120 34 D HN 0.491 nan 8.370 nan 0.000 0.481 35 K N 0.416 120.948 120.400 0.219 0.000 2.103 35 K HA -0.178 4.135 4.320 -0.012 0.000 0.207 35 K C 2.187 178.955 176.600 0.280 0.000 1.048 35 K CA 2.090 58.542 56.287 0.276 0.000 0.930 35 K CB -1.230 31.389 32.500 0.199 0.000 0.716 35 K HN 0.455 nan 8.250 nan 0.000 0.444 36 S N 0.296 116.120 115.700 0.206 0.000 2.355 36 S HA -0.175 4.288 4.470 -0.012 0.000 0.222 36 S C 2.116 176.870 174.600 0.256 0.000 1.031 36 S CA 1.724 60.034 58.200 0.183 0.000 0.993 36 S CB -0.225 63.051 63.200 0.127 0.000 0.859 36 S HN 0.707 nan 8.310 nan 0.000 0.453 37 E N 0.134 120.530 120.200 0.326 0.000 2.077 37 E HA -0.150 4.193 4.350 -0.012 0.000 0.193 37 E C 1.833 178.826 176.600 0.655 0.000 0.989 37 E CA 1.205 57.907 56.400 0.502 0.000 0.800 37 E CB -0.337 29.628 29.700 0.442 0.000 0.746 37 E HN 0.783 nan 8.360 nan 0.000 0.452 38 W N 2.443 123.944 121.300 0.335 0.000 2.379 38 W HA -0.204 4.452 4.660 -0.007 0.000 0.307 38 W C 2.043 178.646 176.519 0.141 0.000 1.200 38 W CA 1.256 58.746 57.345 0.242 0.000 1.297 38 W CB -0.104 29.474 29.460 0.198 0.000 1.140 38 W HN -0.061 nan 8.180 nan 0.000 0.507 39 K N 0.619 121.018 120.400 -0.002 0.000 2.032 39 K HA -0.239 4.074 4.320 -0.012 0.000 0.209 39 K C 2.052 178.549 176.600 -0.173 0.000 1.048 39 K CA 2.418 58.598 56.287 -0.178 0.000 0.927 39 K CB -0.590 31.913 32.500 0.006 0.000 0.712 39 K HN 0.214 nan 8.250 nan 0.000 0.441 40 I N 0.998 121.574 120.570 0.010 0.000 2.315 40 I HA -0.253 3.910 4.170 -0.012 0.000 0.248 40 I C 2.320 178.344 176.117 -0.155 0.000 1.117 40 I CA 0.423 61.743 61.300 0.035 0.000 1.404 40 I CB -0.236 37.913 38.000 0.248 0.000 1.071 40 I HN 0.230 nan 8.210 nan 0.000 0.419 41 L N 0.631 121.657 121.223 -0.328 0.000 2.012 41 L HA -0.166 4.167 4.340 -0.012 0.000 0.210 41 L C 2.422 178.963 176.870 -0.548 0.000 1.073 41 L CA 1.864 56.235 54.840 -0.781 0.000 0.748 41 L CB -0.534 41.026 42.059 -0.832 0.000 0.891 41 L HN -0.027 nan 8.230 nan 0.000 0.431 42 V N -0.084 119.458 119.914 -0.621 0.000 2.343 42 V HA -0.297 3.815 4.120 -0.012 0.000 0.247 42 V C 2.533 178.423 176.094 -0.340 0.000 1.051 42 V CA 2.083 64.043 62.300 -0.566 0.000 1.036 42 V CB -0.705 30.651 31.823 -0.777 0.000 0.654 42 V HN 0.520 nan 8.190 nan 0.000 0.451 43 E N -0.161 119.870 120.200 -0.282 0.000 2.058 43 E HA -0.204 4.138 4.350 -0.012 0.000 0.194 43 E C 2.263 178.773 176.600 -0.151 0.000 0.997 43 E CA 1.717 58.012 56.400 -0.176 0.000 0.801 43 E CB -0.301 29.326 29.700 -0.122 0.000 0.746 43 E HN 0.444 nan 8.360 nan 0.000 0.450 44 V N 1.317 121.132 119.914 -0.165 0.000 2.295 44 V HA -0.161 3.952 4.120 -0.012 0.000 0.246 44 V C 1.561 177.575 176.094 -0.133 0.000 1.049 44 V CA 0.932 63.154 62.300 -0.129 0.000 1.024 44 V CB -0.307 31.435 31.823 -0.135 0.000 0.648 44 V HN 0.026 nan 8.190 nan 0.000 0.447 48 L N 1.941 123.086 121.223 -0.129 0.000 2.056 48 L HA -0.015 4.318 4.340 -0.012 0.000 0.207 48 L C 2.405 179.116 176.870 -0.265 0.000 1.078 48 L CA 1.999 56.744 54.840 -0.160 0.000 0.749 48 L CB -0.406 41.571 42.059 -0.136 0.000 0.901 48 L HN 0.479 nan 8.230 nan 0.000 0.433 49 C N -0.420 118.679 119.300 -0.335 0.000 2.446 49 C HA -0.137 4.316 4.460 -0.012 0.000 0.277 49 C C 2.457 177.306 174.990 -0.235 0.000 1.275 49 C CA 1.002 59.742 59.018 -0.464 0.000 1.727 49 C CB -0.964 26.574 27.740 -0.335 0.000 2.010 49 C HN 0.583 nan 8.230 nan 0.000 0.486 50 D N -0.131 120.173 120.400 -0.159 0.000 2.144 50 D HA -0.163 4.470 4.640 -0.012 0.000 0.199 50 D C 2.203 178.428 176.300 -0.124 0.000 0.984 50 D CA 1.322 55.250 54.000 -0.119 0.000 0.834 50 D CB -0.592 40.151 40.800 -0.095 0.000 0.955 50 D HN 0.719 nan 8.370 nan 0.000 0.465 51 Q N -0.813 118.915 119.800 -0.120 0.000 2.050 51 Q HA -0.212 4.121 4.340 -0.012 0.000 0.202 51 Q C 2.185 178.115 176.000 -0.116 0.000 0.980 51 Q CA 1.072 56.813 55.803 -0.103 0.000 0.840 51 Q CB -0.203 28.485 28.738 -0.084 0.000 0.898 51 Q HN 0.370 nan 8.270 nan 0.000 0.424 52 Y N 1.193 121.331 120.300 -0.269 0.000 2.128 52 Y HA -0.228 4.315 4.550 -0.012 0.000 0.284 52 Y C 1.810 177.564 175.900 -0.242 0.000 1.154 52 Y CA 1.985 59.903 58.100 -0.304 0.000 1.149 52 Y CB -0.038 38.096 38.460 -0.543 0.000 0.976 52 Y HN -0.013 nan 8.280 nan 0.000 0.505 53 K N -0.498 119.652 120.400 -0.417 0.000 2.097 53 K HA -0.158 4.155 4.320 -0.012 0.000 0.206 53 K C 1.948 178.346 176.600 -0.337 0.000 1.049 53 K CA 1.412 57.445 56.287 -0.423 0.000 0.933 53 K CB -0.362 32.031 32.500 -0.179 0.000 0.717 53 K HN 0.307 nan 8.250 nan 0.000 0.442 54 L N 0.503 121.580 121.223 -0.243 0.000 2.072 54 L HA -0.072 4.261 4.340 -0.012 0.000 0.205 54 L C 2.040 178.793 176.870 -0.196 0.000 1.079 54 L CA 1.257 55.988 54.840 -0.182 0.000 0.752 54 L CB -0.279 41.703 42.059 -0.128 0.000 0.906 54 L HN -0.098 nan 8.230 nan 0.000 0.436 55 V N 0.413 120.196 119.914 -0.219 0.000 2.719 55 V HA -0.222 3.891 4.120 -0.012 0.000 0.252 55 V C 2.560 178.518 176.094 -0.226 0.000 1.065 55 V CA 1.603 63.795 62.300 -0.180 0.000 1.086 55 V CB -0.496 31.253 31.823 -0.124 0.000 0.700 55 V HN 0.716 nan 8.190 nan 0.000 0.467 56 K N -0.564 119.602 120.400 -0.390 0.000 2.360 56 K HA -0.169 4.144 4.320 -0.012 0.000 0.201 56 K C 1.495 177.940 176.600 -0.259 0.000 1.046 56 K CA 1.596 57.645 56.287 -0.397 0.000 0.945 56 K CB -0.247 31.819 32.500 -0.724 0.000 0.750 56 K HN 0.378 nan 8.250 nan 0.000 0.464 57 E N 1.525 121.595 120.200 -0.216 0.000 2.347 57 E HA -0.171 4.171 4.350 -0.012 0.000 0.196 57 E C 1.712 178.243 176.600 -0.114 0.000 1.008 57 E CA 1.210 57.520 56.400 -0.151 0.000 0.852 57 E CB 0.082 29.706 29.700 -0.127 0.000 0.783 57 E HN 0.817 nan 8.360 nan 0.000 0.505 58 Q N -0.180 119.555 119.800 -0.109 0.000 2.319 58 Q HA 0.185 4.518 4.340 -0.012 0.000 0.202 58 Q C 0.957 176.916 176.000 -0.069 0.000 0.896 58 Q CA -0.055 55.703 55.803 -0.077 0.000 0.942 58 Q CB 0.131 28.831 28.738 -0.063 0.000 1.083 58 Q HN 0.099 nan 8.270 nan 0.000 0.510 62 D N 0.418 120.924 120.400 0.178 0.000 2.525 62 D HA 0.214 4.847 4.640 -0.012 0.000 0.229 62 D C 0.489 176.867 176.300 0.130 0.000 1.202 62 D CA -0.225 53.901 54.000 0.210 0.000 0.828 62 D CB 0.463 41.376 40.800 0.188 0.000 1.008 62 D HN 0.533 nan 8.370 nan 0.000 0.493 63 E N 0.827 121.080 120.200 0.088 0.000 2.452 63 E HA -0.014 4.329 4.350 -0.012 0.000 0.261 63 E C -0.599 176.043 176.600 0.071 0.000 0.987 63 E CA 0.019 56.456 56.400 0.061 0.000 0.926 63 E CB 0.493 30.214 29.700 0.034 0.000 0.934 63 E HN 0.107 nan 8.360 nan 0.000 0.452 64 D N 2.382 122.824 120.400 0.071 0.000 2.385 64 D HA 0.465 5.098 4.640 -0.012 0.000 0.254 64 D C -0.798 175.546 176.300 0.073 0.000 1.053 64 D CA -0.469 53.582 54.000 0.084 0.000 0.992 64 D CB 1.651 42.500 40.800 0.080 0.000 1.145 64 D HN 0.264 nan 8.370 nan 0.000 0.523 65 I N -0.291 120.333 120.570 0.090 0.000 2.722 65 I HA 0.501 4.664 4.170 -0.012 0.000 0.295 65 I C -1.195 174.969 176.117 0.078 0.000 1.161 65 I CA -0.199 61.148 61.300 0.079 0.000 1.032 65 I CB 1.850 39.906 38.000 0.093 0.000 1.244 65 I HN 0.419 nan 8.210 nan 0.000 0.421 66 T N 7.565 122.153 114.554 0.057 0.000 2.848 66 T HA 0.739 5.082 4.350 -0.012 0.000 0.285 66 T C -0.878 173.844 174.700 0.037 0.000 0.995 66 T CA -0.365 61.765 62.100 0.051 0.000 0.970 66 T CB 1.106 70.002 68.868 0.047 0.000 0.976 66 T HN 0.588 nan 8.240 nan 0.000 0.441 67 L N 2.523 123.764 121.223 0.030 0.000 2.401 67 L HA 0.649 4.982 4.340 -0.012 0.000 0.266 67 L C -0.196 176.684 176.870 0.017 0.000 0.991 67 L CA -0.925 53.923 54.840 0.014 0.000 0.818 67 L CB 2.452 44.508 42.059 -0.004 0.000 1.321 67 L HN 0.538 nan 8.230 nan 0.000 0.413 68 E N 2.296 122.505 120.200 0.015 0.000 2.343 68 E HA 0.698 5.040 4.350 -0.012 0.000 0.270 68 E C -1.697 174.912 176.600 0.015 0.000 0.895 68 E CA -0.920 55.494 56.400 0.024 0.000 0.767 68 E CB 3.471 33.189 29.700 0.030 0.000 1.248 68 E HN 0.170 nan 8.360 nan 0.000 0.440 69 L N 1.611 122.848 121.223 0.024 0.000 2.505 69 L HA 0.368 4.701 4.340 -0.012 0.000 0.266 69 L C -1.481 175.417 176.870 0.046 0.000 0.954 69 L CA -0.229 54.623 54.840 0.020 0.000 0.852 69 L CB 2.012 44.070 42.059 -0.001 0.000 1.282 69 L HN 0.628 nan 8.230 nan 0.000 0.403 70 E N 4.367 124.596 120.200 0.048 0.000 2.210 70 E HA 0.639 4.982 4.350 -0.012 0.000 0.266 70 E C -1.161 175.483 176.600 0.073 0.000 0.883 70 E CA -0.760 55.684 56.400 0.073 0.000 0.761 70 E CB 1.201 30.937 29.700 0.059 0.000 1.156 70 E HN 0.460 nan 8.360 nan 0.000 0.412 71 R N 4.060 124.627 120.500 0.113 0.000 2.713 71 R HA 0.236 4.569 4.340 -0.012 0.000 0.282 71 R C -0.824 175.566 176.300 0.151 0.000 1.472 71 R CA -0.604 55.562 56.100 0.110 0.000 1.060 71 R CB 1.102 31.466 30.300 0.106 0.000 1.237 71 R HN 0.643 nan 8.270 nan 0.000 0.484 72 R N 2.835 123.390 120.500 0.092 0.000 2.523 72 R HA -0.038 4.295 4.340 -0.012 0.000 0.281 72 R C -1.325 175.020 176.300 0.075 0.000 0.969 72 R CA -0.359 55.778 56.100 0.061 0.000 1.093 72 R CB 0.416 30.732 30.300 0.026 0.000 0.917 72 R HN 0.292 nan 8.270 nan 0.000 0.408 73 P HA 0.014 nan 4.420 nan 0.000 0.258 73 P C -0.906 176.266 177.300 -0.213 0.000 1.416 73 P CA 0.098 63.107 63.100 -0.152 0.000 0.927 73 P CB 0.283 31.817 31.700 -0.277 0.000 1.444 74 W N 0.577 121.894 121.300 0.028 0.000 2.551 74 W HA 0.501 5.153 4.660 -0.013 0.000 0.330 74 W C -0.380 176.149 176.519 0.017 0.000 1.063 74 W CA -0.979 56.382 57.345 0.026 0.000 1.222 74 W CB 1.430 30.911 29.460 0.035 0.000 1.349 74 W HN -0.225 nan 8.180 nan 0.000 0.536 75 L N 3.622 125.017 121.223 0.286 0.000 2.319 75 L HA 0.819 5.152 4.340 -0.012 0.000 0.281 75 L C -0.513 176.471 176.870 0.189 0.000 1.005 75 L CA -0.859 54.087 54.840 0.177 0.000 0.828 75 L CB 0.826 42.948 42.059 0.105 0.000 1.227 75 L HN 0.460 nan 8.230 nan 0.000 0.415 76 A N 6.358 129.260 122.820 0.137 0.000 2.304 76 A HA 0.833 5.146 4.320 -0.012 0.000 0.323 76 A C -0.788 176.847 177.584 0.084 0.000 1.195 76 A CA -0.399 51.702 52.037 0.106 0.000 0.826 76 A CB 0.487 19.522 19.000 0.057 0.000 1.184 76 A HN 0.689 nan 8.150 nan 0.000 0.496 77 I N 2.849 123.477 120.570 0.097 0.000 2.439 77 I HA 0.357 4.520 4.170 -0.012 0.000 0.285 77 I C -0.675 175.508 176.117 0.109 0.000 1.021 77 I CA -0.239 61.114 61.300 0.088 0.000 1.091 77 I CB 1.755 39.807 38.000 0.087 0.000 1.242 77 I HN 0.647 nan 8.210 nan 0.000 0.439 78 L N 7.316 128.589 121.223 0.083 0.000 2.322 78 L HA 0.603 4.936 4.340 -0.012 0.000 0.281 78 L C -1.076 175.841 176.870 0.078 0.000 1.014 78 L CA -0.298 54.599 54.840 0.095 0.000 0.815 78 L CB 1.010 43.065 42.059 -0.007 0.000 1.247 78 L HN 0.591 nan 8.230 nan 0.000 0.421 79 N N 3.612 122.374 118.700 0.105 0.000 2.346 79 N HA 0.702 5.435 4.740 -0.012 0.000 0.289 79 N C -0.721 174.844 175.510 0.092 0.000 1.027 79 N CA -0.311 52.795 53.050 0.094 0.000 0.864 79 N CB 2.318 40.870 38.487 0.109 0.000 1.370 79 N HN 0.865 nan 8.380 nan 0.000 0.481 80 G N 0.704 109.564 108.800 0.100 0.000 2.619 80 G HA2 0.513 4.466 3.960 -0.012 0.000 0.305 80 G HA3 0.513 4.466 3.960 -0.012 0.000 0.305 80 G C -1.660 173.358 174.900 0.198 0.000 1.330 80 G CA -0.427 44.754 45.100 0.136 0.000 0.789 80 G HN 0.538 nan 8.290 nan 0.000 0.487 81 D N -2.875 117.677 120.400 0.254 0.000 2.837 81 D HA 0.229 4.862 4.640 -0.012 0.000 0.294 81 D C 1.215 177.605 176.300 0.149 0.000 1.158 81 D CA -0.274 53.843 54.000 0.194 0.000 1.073 81 D CB 0.236 41.167 40.800 0.217 0.000 1.419 81 D HN 0.544 nan 8.370 nan 0.000 0.584 82 Q N -1.143 118.563 119.800 -0.157 0.000 2.437 82 Q HA -0.083 4.250 4.340 -0.012 0.000 0.210 82 Q C 0.443 176.206 176.000 -0.394 0.000 0.972 82 Q CA 1.259 56.829 55.803 -0.388 0.000 0.903 82 Q CB -0.465 27.905 28.738 -0.614 0.000 0.967 82 Q HN 0.541 nan 8.270 nan 0.000 0.486 83 Y N 0.043 120.476 120.300 0.221 0.000 2.481 83 Y HA 0.496 5.038 4.550 -0.012 0.000 0.258 83 Y C 1.090 177.204 175.900 0.356 0.000 1.103 83 Y CA 0.035 58.281 58.100 0.243 0.000 1.287 83 Y CB 1.224 39.803 38.460 0.197 0.000 1.108 83 Y HN 0.222 nan 8.280 nan 0.000 0.529 84 G N -1.030 108.045 108.800 0.459 0.000 2.349 84 G HA2 0.413 4.365 3.960 -0.012 0.000 0.294 84 G HA3 0.413 4.365 3.960 -0.012 0.000 0.294 84 G C -2.211 172.807 174.900 0.197 0.000 1.380 84 G CA -0.856 44.425 45.100 0.303 0.000 0.811 84 G HN 0.087 nan 8.290 nan 0.000 0.519 85 W N 0.561 121.680 121.300 -0.302 0.000 3.213 85 W HA 0.662 5.315 4.660 -0.012 0.000 0.318 85 W C -1.185 175.155 176.519 -0.298 0.000 1.248 85 W CA -1.307 55.802 57.345 -0.393 0.000 1.187 85 W CB 0.828 29.807 29.460 -0.802 0.000 1.403 85 W HN 0.855 nan 8.180 nan 0.000 0.556 86 N N 1.257 119.905 118.700 -0.087 0.000 2.471 86 N HA 0.797 5.530 4.740 -0.012 0.000 0.288 86 N C -1.905 173.585 175.510 -0.034 0.000 1.220 86 N CA -0.804 52.111 53.050 -0.224 0.000 0.893 86 N CB 2.045 40.469 38.487 -0.106 0.000 1.256 86 N HN 0.502 nan 8.380 nan 0.000 0.534 87 L N -0.961 120.170 121.223 -0.153 0.000 2.505 87 L HA 0.509 4.842 4.340 -0.012 0.000 0.266 87 L C -1.030 175.879 176.870 0.065 0.000 0.954 87 L CA -0.457 54.435 54.840 0.087 0.000 0.852 87 L CB 1.680 43.875 42.059 0.227 0.000 1.282 87 L HN 0.821 nan 8.230 nan 0.000 0.403 88 R N 4.905 125.510 120.500 0.176 0.000 2.445 88 R HA 0.793 5.125 4.340 -0.012 0.000 0.308 88 R C -1.814 174.554 176.300 0.113 0.000 0.961 88 R CA -0.639 55.573 56.100 0.187 0.000 0.862 88 R CB 1.154 31.581 30.300 0.212 0.000 1.144 88 R HN 0.761 nan 8.270 nan 0.000 0.447 89 L N 5.663 126.924 121.223 0.063 0.000 2.356 89 L HA 0.506 4.839 4.340 -0.012 0.000 0.277 89 L C -0.781 176.185 176.870 0.160 0.000 0.996 89 L CA -0.995 53.939 54.840 0.156 0.000 0.822 89 L CB 2.071 44.228 42.059 0.165 0.000 1.256 89 L HN 0.507 nan 8.230 nan 0.000 0.413 90 I N 4.736 125.428 120.570 0.204 0.000 2.382 90 I HA 0.287 4.450 4.170 -0.012 0.000 0.286 90 I C -0.493 175.649 176.117 0.041 0.000 1.002 90 I CA -0.627 60.722 61.300 0.081 0.000 1.135 90 I CB 1.656 39.679 38.000 0.038 0.000 1.288 90 I HN 0.345 nan 8.210 nan 0.000 0.448 91 L N 6.485 127.612 121.223 -0.161 0.000 2.262 91 L HA 0.437 4.770 4.340 -0.012 0.000 0.288 91 L C 0.303 176.993 176.870 -0.298 0.000 1.035 91 L CA 0.275 54.811 54.840 -0.506 0.000 0.820 91 L CB 1.074 42.674 42.059 -0.765 0.000 1.204 91 L HN 0.510 nan 8.230 nan 0.000 0.424 92 S N 3.634 119.184 115.700 -0.251 0.000 2.564 92 S HA 0.647 5.109 4.470 -0.012 0.000 0.278 92 S C 0.367 174.877 174.600 -0.150 0.000 1.333 92 S CA -0.263 57.846 58.200 -0.152 0.000 1.048 92 S CB 0.977 64.113 63.200 -0.106 0.000 0.900 92 S HN 0.918 nan 8.310 nan 0.000 0.505 93 A N 2.731 125.491 122.820 -0.100 0.000 2.425 93 A HA 0.537 4.850 4.320 -0.012 0.000 0.242 93 A C 0.450 177.998 177.584 -0.060 0.000 1.077 93 A CA -0.408 51.585 52.037 -0.073 0.000 0.781 93 A CB 0.007 18.975 19.000 -0.053 0.000 1.020 93 A HN 0.993 nan 8.150 nan 0.000 0.494 94 S N 0.604 116.281 115.700 -0.038 0.000 2.540 94 S HA 0.751 5.214 4.470 -0.012 0.000 0.275 94 S C 0.384 174.966 174.600 -0.030 0.000 1.123 94 S CA -0.010 58.171 58.200 -0.031 0.000 0.907 94 S CB 0.981 64.167 63.200 -0.024 0.000 1.081 94 S HN 2.652 nan 8.310 nan 0.000 0.476 95 G N 1.603 110.368 108.800 -0.058 0.000 2.574 95 G HA2 -0.264 3.689 3.960 -0.012 0.000 0.295 95 G HA3 -0.264 3.689 3.960 -0.012 0.000 0.295 95 G C 0.546 175.344 174.900 -0.170 0.000 1.300 95 G CA 0.479 45.511 45.100 -0.112 0.000 0.944 95 G HN 1.092 nan 8.290 nan 0.000 0.551 96 L N -1.096 119.907 121.223 -0.367 0.000 2.179 96 L HA 0.179 4.512 4.340 -0.012 0.000 0.208 96 L C 2.529 179.166 176.870 -0.388 0.000 1.096 96 L CA 1.249 55.772 54.840 -0.528 0.000 0.779 96 L CB -0.290 41.152 42.059 -1.028 0.000 0.922 96 L HN 0.420 nan 8.230 nan 0.000 0.443 97 F N -1.387 118.625 119.950 0.103 0.000 2.712 97 F HA 0.153 4.675 4.527 -0.009 0.000 0.297 97 F C 0.620 176.535 175.800 0.191 0.000 1.114 97 F CA -0.853 57.250 58.000 0.171 0.000 1.305 97 F CB -0.528 38.658 39.000 0.309 0.000 1.086 97 F HN -0.062 nan 8.300 nan 0.000 0.599 98 N N 2.304 121.192 118.700 0.312 0.000 2.968 98 N HA 0.099 4.832 4.740 -0.012 0.000 0.271 98 N C 0.126 175.679 175.510 0.072 0.000 1.174 98 N CA -0.292 52.897 53.050 0.233 0.000 1.096 98 N CB -0.037 38.565 38.487 0.193 0.000 1.403 98 N HN 0.245 nan 8.380 nan 0.000 0.522 99 R N -0.231 120.293 120.500 0.039 0.000 2.679 99 R HA 0.305 4.638 4.340 -0.012 0.000 0.268 99 R C 0.523 176.793 176.300 -0.050 0.000 1.044 99 R CA -0.462 55.630 56.100 -0.013 0.000 1.105 99 R CB 0.300 30.584 30.300 -0.028 0.000 0.989 99 R HN 0.245 nan 8.270 nan 0.000 0.447 100 G N 0.205 108.967 108.800 -0.063 0.000 2.606 100 G HA2 0.485 4.438 3.960 -0.012 0.000 0.252 100 G HA3 0.485 4.438 3.960 -0.012 0.000 0.252 100 G C -0.931 173.911 174.900 -0.097 0.000 1.206 100 G CA -0.220 44.822 45.100 -0.096 0.000 0.861 100 G HN 0.895 nan 8.290 nan 0.000 0.561 101 A N 0.170 122.916 122.820 -0.123 0.000 2.601 101 A HA 0.772 5.084 4.320 -0.012 0.000 0.291 101 A C -1.029 176.476 177.584 -0.131 0.000 1.075 101 A CA -0.734 51.232 52.037 -0.119 0.000 0.671 101 A CB 1.410 20.345 19.000 -0.109 0.000 1.277 101 A HN 0.618 nan 8.150 nan 0.000 0.417 102 E N -0.185 119.916 120.200 -0.164 0.000 2.290 102 E HA 0.564 4.907 4.350 -0.012 0.000 0.274 102 E C -1.049 175.335 176.600 -0.360 0.000 0.889 102 E CA -0.818 55.475 56.400 -0.177 0.000 0.760 102 E CB 2.522 32.143 29.700 -0.131 0.000 1.206 102 E HN 1.140 nan 8.360 nan 0.000 0.419 103 V N -0.035 119.598 119.914 -0.468 0.000 3.181 103 V HA 0.747 4.860 4.120 -0.012 0.000 0.308 103 V C -1.582 174.139 176.094 -0.622 0.000 1.214 103 V CA -0.832 60.851 62.300 -1.027 0.000 1.053 103 V CB 2.016 32.743 31.823 -1.827 0.000 1.069 103 V HN 0.790 nan 8.190 nan 0.000 0.441 104 Y N 0.848 120.658 120.300 -0.816 0.000 2.482 104 Y HA 0.702 5.245 4.550 -0.012 0.000 0.334 104 Y C -2.066 173.849 175.900 0.026 0.000 1.091 104 Y CA -0.851 57.100 58.100 -0.250 0.000 1.027 104 Y CB 1.966 40.352 38.460 -0.123 0.000 1.306 104 Y HN 0.868 nan 8.280 nan 0.000 0.446 105 W N 7.625 128.707 121.300 -0.362 0.000 2.632 105 W HA 0.416 5.068 4.660 -0.014 0.000 0.328 105 W C -2.588 173.401 176.519 -0.883 0.000 1.044 105 W CA -1.922 55.222 57.345 -0.335 0.000 1.225 105 W CB 2.036 31.388 29.460 -0.180 0.000 1.396 105 W HN 0.410 nan 8.180 nan 0.000 0.499 106 P HA 0.287 nan 4.420 nan 0.000 0.282 106 P C -0.133 176.975 177.300 -0.320 0.000 1.287 106 P CA -0.436 62.505 63.100 -0.264 0.000 0.792 106 P CB 1.207 32.951 31.700 0.074 0.000 1.163 107 R N 0.195 120.505 120.500 -0.316 0.000 2.638 107 R HA -0.038 4.294 4.340 -0.012 0.000 0.268 107 R C 0.841 176.793 176.300 -0.580 0.000 1.006 107 R CA 0.688 56.432 56.100 -0.593 0.000 1.088 107 R CB -0.503 29.395 30.300 -0.670 0.000 0.950 107 R HN 0.722 nan 8.270 nan 0.000 0.419 108 H N -1.252 117.647 119.070 -0.285 0.000 4.843 108 H HA -0.219 4.329 4.556 -0.012 0.000 0.075 108 H C 1.560 176.729 175.328 -0.266 0.000 0.584 108 H CA 1.538 57.461 56.048 -0.208 0.000 1.038 108 H CB -1.492 28.221 29.762 -0.081 0.000 0.452 108 H HN 0.420 nan 8.280 nan 0.000 0.765 109 V N 2.372 122.185 119.914 -0.169 0.000 2.332 109 V HA -0.275 3.838 4.120 -0.012 0.000 0.248 109 V C 2.746 178.501 176.094 -0.565 0.000 1.055 109 V CA 3.172 65.328 62.300 -0.240 0.000 1.038 109 V CB -0.998 30.779 31.823 -0.077 0.000 0.651 109 V HN 0.848 nan 8.190 nan 0.000 0.450 110 T N -1.025 113.110 114.554 -0.698 0.000 2.685 110 T HA -0.311 4.032 4.350 -0.012 0.000 0.268 110 T C 1.740 175.962 174.700 -0.796 0.000 1.034 110 T CA 1.937 63.434 62.100 -1.006 0.000 1.149 110 T CB -0.638 67.132 68.868 -1.830 0.000 0.860 110 T HN 0.443 nan 8.240 nan 0.000 0.449 111 N N 2.028 120.383 118.700 -0.575 0.000 2.166 111 N HA -0.069 4.664 4.740 -0.012 0.000 0.186 111 N C 1.815 177.134 175.510 -0.319 0.000 1.019 111 N CA 1.181 54.096 53.050 -0.224 0.000 0.856 111 N CB -0.528 37.927 38.487 -0.054 0.000 0.993 111 N HN 0.495 nan 8.380 nan 0.000 0.426 112 N N 0.633 119.042 118.700 -0.486 0.000 2.216 112 N HA -0.057 4.676 4.740 -0.012 0.000 0.183 112 N C 1.923 176.762 175.510 -1.119 0.000 1.017 112 N CA 0.485 53.153 53.050 -0.637 0.000 0.861 112 N CB -0.383 37.779 38.487 -0.541 0.000 0.986 112 N HN 0.034 nan 8.380 nan 0.000 0.428 113 V N 1.062 120.189 119.914 -1.312 0.000 2.261 113 V HA -0.158 3.954 4.120 -0.012 0.000 0.246 113 V C 2.477 178.156 176.094 -0.692 0.000 1.047 113 V CA 1.173 62.688 62.300 -1.309 0.000 1.015 113 V CB -0.526 30.403 31.823 -1.490 0.000 0.642 113 V HN 0.039 nan 8.190 nan 0.000 0.446 114 V N 0.731 120.377 119.914 -0.446 0.000 2.407 114 V HA -0.249 3.864 4.120 -0.012 0.000 0.248 114 V C 2.325 178.320 176.094 -0.164 0.000 1.055 114 V CA 2.130 64.314 62.300 -0.193 0.000 1.049 114 V CB -0.948 30.878 31.823 0.004 0.000 0.662 114 V HN 0.564 nan 8.190 nan 0.000 0.455 115 N N 0.454 119.036 118.700 -0.197 0.000 2.120 115 N HA -0.033 4.700 4.740 -0.012 0.000 0.188 115 N C 1.042 176.493 175.510 -0.098 0.000 1.024 115 N CA 1.176 54.152 53.050 -0.123 0.000 0.852 115 N CB -0.537 37.884 38.487 -0.111 0.000 1.003 115 N HN 0.542 nan 8.380 nan 0.000 0.424 119 S N 0.000 115.715 115.700 0.025 0.000 2.498 119 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 119 S CA 0.000 58.224 58.200 0.039 0.000 1.107 119 S CB 0.000 63.229 63.200 0.048 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517