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 2uub_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR DATA SEQUENCE GGKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 3 K N 1.404 121.790 120.400 -0.023 0.000 2.527 3 K HA 0.119 4.439 4.320 -0.000 0.000 0.278 3 K C 0.414 177.011 176.600 -0.004 0.000 0.981 3 K CA -0.116 56.148 56.287 -0.038 0.000 1.009 3 K CB 0.898 33.364 32.500 -0.057 0.000 0.895 3 K HN 0.333 nan 8.250 nan 0.000 0.493 4 K N 1.433 121.846 120.400 0.021 0.000 2.295 4 K HA 0.108 4.428 4.320 -0.000 0.000 0.270 4 K C -1.013 175.666 176.600 0.131 0.000 1.011 4 K CA -0.192 56.146 56.287 0.086 0.000 0.953 4 K CB 0.799 33.396 32.500 0.162 0.000 0.956 4 K HN 0.286 nan 8.250 nan 0.000 0.477 5 V N 6.176 126.131 119.914 0.068 0.000 2.409 5 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 5 V C -0.665 175.404 176.094 -0.043 0.000 1.017 5 V CA -0.769 61.551 62.300 0.033 0.000 0.841 5 V CB 0.990 32.819 31.823 0.010 0.000 1.003 5 V HN 0.641 nan 8.190 nan 0.000 0.426 6 L N 3.379 124.520 121.223 -0.137 0.000 2.330 6 L HA 0.734 5.074 4.340 -0.000 0.000 0.271 6 L C 0.119 176.866 176.870 -0.206 0.000 1.013 6 L CA -0.455 54.246 54.840 -0.231 0.000 0.816 6 L CB 2.422 44.191 42.059 -0.482 0.000 1.287 6 L HN 0.476 nan 8.230 nan 0.000 0.435 7 T N 0.726 115.183 114.554 -0.161 0.000 2.797 7 T HA 0.731 5.081 4.350 -0.000 0.000 0.279 7 T C -0.033 174.591 174.700 -0.127 0.000 0.991 7 T CA -0.572 61.455 62.100 -0.123 0.000 0.979 7 T CB 1.750 70.575 68.868 -0.071 0.000 0.943 7 T HN 0.845 nan 8.240 nan 0.000 0.444 8 G N 0.703 109.429 108.800 -0.123 0.000 2.649 8 G HA2 0.598 4.558 3.960 -0.000 0.000 0.290 8 G HA3 0.598 4.558 3.960 -0.000 0.000 0.290 8 G C -1.602 173.249 174.900 -0.083 0.000 1.426 8 G CA -0.524 44.513 45.100 -0.105 0.000 0.794 8 G HN 0.692 nan 8.290 nan 0.000 0.483 9 V N -0.125 119.746 119.914 -0.071 0.000 2.617 9 V HA 0.617 4.737 4.120 -0.000 0.000 0.298 9 V C -0.025 176.025 176.094 -0.072 0.000 1.048 9 V CA -0.550 61.717 62.300 -0.055 0.000 0.964 9 V CB 1.671 33.471 31.823 -0.038 0.000 1.004 9 V HN 0.588 nan 8.190 nan 0.000 0.466 10 V N 6.956 126.844 119.914 -0.043 0.000 2.408 10 V HA 0.175 4.295 4.120 -0.000 0.000 0.267 10 V C 0.761 176.831 176.094 -0.039 0.000 1.047 10 V CA 0.515 62.792 62.300 -0.039 0.000 0.937 10 V CB 1.219 33.046 31.823 0.006 0.000 0.999 10 V HN 0.888 nan 8.190 nan 0.000 0.472 11 V N 1.835 121.700 119.914 -0.083 0.000 3.319 11 V HA 0.581 4.701 4.120 -0.000 0.000 0.317 11 V C 0.271 176.372 176.094 0.012 0.000 1.411 11 V CA 0.301 62.562 62.300 -0.065 0.000 1.112 11 V CB 0.369 32.002 31.823 -0.316 0.000 1.031 11 V HN 0.746 nan 8.190 nan 0.000 0.448 12 S N 1.380 117.085 115.700 0.008 0.000 2.602 12 S HA 0.440 4.910 4.470 -0.000 0.000 0.301 12 S C -1.269 173.348 174.600 0.029 0.000 1.091 12 S CA 0.253 58.474 58.200 0.034 0.000 0.895 12 S CB 1.584 64.810 63.200 0.044 0.000 1.090 12 S HN 0.781 nan 8.310 nan 0.000 0.449 13 D N 2.325 122.746 120.400 0.035 0.000 2.673 13 D HA 0.275 4.915 4.640 -0.000 0.000 0.278 13 D C 0.325 176.644 176.300 0.032 0.000 1.393 13 D CA -0.429 53.592 54.000 0.035 0.000 0.805 13 D CB 0.359 41.181 40.800 0.038 0.000 1.110 13 D HN 0.182 nan 8.370 nan 0.000 0.476 14 K N 0.355 120.775 120.400 0.033 0.000 2.546 14 K HA 0.283 4.603 4.320 -0.000 0.000 0.198 14 K C -0.006 176.612 176.600 0.030 0.000 1.028 14 K CA 0.129 56.434 56.287 0.031 0.000 1.150 14 K CB -0.167 32.353 32.500 0.033 0.000 0.876 14 K HN 0.417 nan 8.250 nan 0.000 0.508 15 M N 0.509 120.128 119.600 0.032 0.000 2.464 15 M HA 0.225 4.705 4.480 -0.000 0.000 0.308 15 M C -0.459 175.860 176.300 0.032 0.000 1.127 15 M CA -0.591 54.729 55.300 0.034 0.000 0.913 15 M CB 2.536 35.160 32.600 0.040 0.000 1.689 15 M HN -0.090 nan 8.290 nan 0.000 0.445 16 Q N 2.249 122.068 119.800 0.033 0.000 2.271 16 Q HA 0.127 4.467 4.340 -0.000 0.000 0.273 16 Q C -0.379 175.639 176.000 0.031 0.000 1.051 16 Q CA 0.234 56.054 55.803 0.029 0.000 0.901 16 Q CB 0.176 28.933 28.738 0.031 0.000 1.174 16 Q HN 0.524 nan 8.270 nan 0.000 0.385 17 K N 0.094 120.498 120.400 0.006 0.000 3.130 17 K HA -0.181 4.139 4.320 -0.000 0.000 0.282 17 K C -0.819 175.760 176.600 -0.035 0.000 1.145 17 K CA 0.957 57.216 56.287 -0.046 0.000 0.831 17 K CB -1.479 30.990 32.500 -0.051 0.000 1.226 17 K HN 0.610 nan 8.250 nan 0.000 0.478 18 T N 0.184 114.750 114.554 0.020 0.000 2.971 18 T HA 0.516 4.866 4.350 -0.000 0.000 0.304 18 T C -0.638 174.084 174.700 0.037 0.000 1.038 18 T CA -0.616 61.511 62.100 0.046 0.000 1.007 18 T CB 2.141 71.053 68.868 0.074 0.000 1.055 18 T HN 0.175 nan 8.240 nan 0.000 0.451 19 V N 0.467 120.399 119.914 0.030 0.000 2.604 19 V HA 0.765 4.885 4.120 -0.000 0.000 0.305 19 V C -0.104 175.992 176.094 0.003 0.000 1.043 19 V CA -0.753 61.557 62.300 0.017 0.000 0.888 19 V CB 1.693 33.521 31.823 0.009 0.000 0.995 19 V HN 0.809 nan 8.190 nan 0.000 0.429 20 T N 4.493 119.042 114.554 -0.008 0.000 2.723 20 T HA 0.462 4.812 4.350 -0.000 0.000 0.297 20 T C -0.046 174.614 174.700 -0.067 0.000 0.925 20 T CA -0.039 62.042 62.100 -0.030 0.000 1.030 20 T CB 0.825 69.664 68.868 -0.048 0.000 0.905 20 T HN 0.675 nan 8.240 nan 0.000 0.502 21 V N 5.593 125.476 119.914 -0.052 0.000 2.350 21 V HA 0.292 4.412 4.120 -0.000 0.000 0.276 21 V C 0.030 176.082 176.094 -0.070 0.000 1.028 21 V CA -0.913 61.338 62.300 -0.082 0.000 0.860 21 V CB 1.195 32.949 31.823 -0.115 0.000 0.990 21 V HN 0.626 nan 8.190 nan 0.000 0.453 22 L N 7.797 128.943 121.223 -0.127 0.000 2.313 22 L HA 0.516 4.856 4.340 -0.000 0.000 0.282 22 L C -0.253 176.578 176.870 -0.065 0.000 1.092 22 L CA 0.471 55.236 54.840 -0.126 0.000 0.831 22 L CB 1.227 43.150 42.059 -0.228 0.000 1.159 22 L HN 0.429 nan 8.230 nan 0.000 0.442 23 V N 5.524 125.436 119.914 -0.003 0.000 2.487 23 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 23 V C 0.019 176.128 176.094 0.025 0.000 1.028 23 V CA -0.804 61.485 62.300 -0.019 0.000 0.860 23 V CB 1.566 33.342 31.823 -0.078 0.000 0.991 23 V HN 0.759 nan 8.190 nan 0.000 0.427 24 E N 3.879 124.086 120.200 0.012 0.000 2.243 24 E HA 0.816 5.166 4.350 -0.000 0.000 0.260 24 E C -0.706 175.927 176.600 0.055 0.000 0.985 24 E CA -0.960 55.465 56.400 0.043 0.000 0.858 24 E CB 2.580 32.301 29.700 0.035 0.000 1.210 24 E HN 0.757 nan 8.360 nan 0.000 0.411 25 R N 0.205 120.765 120.500 0.100 0.000 2.579 25 R HA 0.275 4.615 4.340 -0.000 0.000 0.260 25 R C -1.584 174.847 176.300 0.219 0.000 1.103 25 R CA -0.898 55.286 56.100 0.139 0.000 0.942 25 R CB 0.859 31.241 30.300 0.136 0.000 1.251 25 R HN 0.409 nan 8.270 nan 0.000 0.450 26 Q N 2.637 122.557 119.800 0.200 0.000 2.377 26 Q HA 0.816 5.155 4.340 -0.000 0.000 0.271 26 Q C -0.919 175.239 176.000 0.263 0.000 1.077 26 Q CA -0.998 54.889 55.803 0.140 0.000 0.820 26 Q CB 2.254 31.012 28.738 0.033 0.000 1.347 26 Q HN 0.647 nan 8.270 nan 0.000 0.444 27 F N -3.526 116.438 119.950 0.025 0.000 2.769 27 F HA 0.584 5.111 4.527 -0.000 0.000 0.313 27 F C -3.170 172.652 175.800 0.037 0.000 1.146 27 F CA -2.714 55.299 58.000 0.022 0.000 0.934 27 F CB 0.333 39.338 39.000 0.008 0.000 1.283 27 F HN 0.276 nan 8.300 nan 0.000 0.443 28 P HA -0.018 nan 4.420 nan 0.000 0.261 28 P C -0.545 176.834 177.300 0.132 0.000 1.183 28 P CA 0.518 63.676 63.100 0.096 0.000 0.761 28 P CB 0.097 31.877 31.700 0.133 0.000 0.785 29 H N 7.729 126.773 119.070 -0.044 0.000 2.964 29 H HA 0.007 4.563 4.556 -0.000 0.000 0.328 29 H C -1.093 174.267 175.328 0.053 0.000 1.030 29 H CA -1.365 54.683 56.048 0.000 0.000 1.445 29 H CB 0.604 30.370 29.762 0.006 0.000 1.449 29 H HN 0.352 nan 8.280 nan 0.000 0.581 30 P HA -0.203 nan 4.420 nan 0.000 0.218 30 P C 1.228 178.578 177.300 0.083 0.000 1.146 30 P CA 1.037 64.157 63.100 0.032 0.000 0.820 30 P CB 0.523 32.178 31.700 -0.074 0.000 0.778 31 L N -2.761 118.602 121.223 0.232 0.000 2.600 31 L HA 0.251 4.591 4.340 -0.000 0.000 0.213 31 L C 2.219 178.933 176.870 -0.260 0.000 1.045 31 L CA 0.751 55.496 54.840 -0.157 0.000 0.863 31 L CB -0.719 41.034 42.059 -0.510 0.000 1.189 31 L HN -0.266 nan 8.230 nan 0.000 0.484 32 Y N -0.248 120.031 120.300 -0.035 0.000 2.490 32 Y HA 0.357 4.907 4.550 -0.000 0.000 0.281 32 Y C 1.952 177.817 175.900 -0.059 0.000 1.174 32 Y CA 0.281 58.281 58.100 -0.166 0.000 1.295 32 Y CB 0.172 38.382 38.460 -0.418 0.000 1.062 32 Y HN 0.343 nan 8.280 nan 0.000 0.522 33 G N 0.623 109.504 108.800 0.135 0.000 3.078 33 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.227 33 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.227 33 G C 0.578 175.531 174.900 0.089 0.000 1.306 33 G CA 0.344 45.508 45.100 0.107 0.000 0.841 33 G HN 0.314 nan 8.290 nan 0.000 0.530 34 K N 1.363 121.803 120.400 0.067 0.000 2.464 34 K HA 0.077 4.397 4.320 -0.000 0.000 0.265 34 K C 0.526 177.132 176.600 0.010 0.000 1.055 34 K CA 0.564 56.867 56.287 0.028 0.000 1.161 34 K CB 0.005 32.508 32.500 0.006 0.000 0.804 34 K HN 0.315 nan 8.250 nan 0.000 0.486 35 V N 7.889 127.791 119.914 -0.019 0.000 2.403 35 V HA -0.002 4.118 4.120 -0.000 0.000 0.265 35 V C 0.738 176.760 176.094 -0.121 0.000 1.034 35 V CA 0.080 62.339 62.300 -0.069 0.000 1.036 35 V CB -0.688 31.113 31.823 -0.036 0.000 1.032 35 V HN 0.553 nan 8.190 nan 0.000 0.478 36 I N 2.506 122.925 120.570 -0.252 0.000 3.078 36 I HA 0.656 4.826 4.170 -0.000 0.000 0.318 36 I C -0.077 175.848 176.117 -0.320 0.000 1.016 36 I CA -0.780 60.367 61.300 -0.255 0.000 1.130 36 I CB 1.196 39.034 38.000 -0.270 0.000 1.397 36 I HN 0.437 nan 8.210 nan 0.000 0.570 37 K N 2.555 122.851 120.400 -0.173 0.000 2.613 37 K HA 0.517 4.837 4.320 -0.000 0.000 0.248 37 K C -1.356 175.252 176.600 0.012 0.000 0.959 37 K CA -0.663 55.582 56.287 -0.071 0.000 0.855 37 K CB 1.490 33.977 32.500 -0.022 0.000 1.143 37 K HN 0.659 nan 8.250 nan 0.000 0.437 38 R N 0.686 121.249 120.500 0.105 0.000 2.832 38 R HA 0.541 4.881 4.340 -0.000 0.000 0.271 38 R C -0.956 175.426 176.300 0.137 0.000 0.996 38 R CA -0.481 55.707 56.100 0.147 0.000 0.977 38 R CB 1.953 32.393 30.300 0.232 0.000 1.168 38 R HN 0.832 nan 8.270 nan 0.000 0.482 39 S N -0.258 115.507 115.700 0.109 0.000 2.638 39 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 39 S C -1.268 173.376 174.600 0.072 0.000 1.157 39 S CA -0.892 57.361 58.200 0.089 0.000 0.826 39 S CB 2.505 65.746 63.200 0.069 0.000 1.139 39 S HN 0.416 nan 8.310 nan 0.000 0.474 40 K N 0.118 120.560 120.400 0.071 0.000 2.551 40 K HA 0.426 4.746 4.320 -0.000 0.000 0.269 40 K C -1.799 174.801 176.600 -0.001 0.000 0.949 40 K CA -0.635 55.654 56.287 0.005 0.000 0.849 40 K CB 2.047 34.517 32.500 -0.051 0.000 1.411 40 K HN 0.755 nan 8.250 nan 0.000 0.432 41 K N 2.303 122.628 120.400 -0.124 0.000 2.206 41 K HA 0.332 4.652 4.320 -0.000 0.000 0.264 41 K C -1.378 175.087 176.600 -0.224 0.000 0.967 41 K CA -0.638 55.590 56.287 -0.098 0.000 0.844 41 K CB 0.999 33.432 32.500 -0.111 0.000 1.099 41 K HN 0.329 nan 8.250 nan 0.000 0.441 42 Y N 1.974 122.187 120.300 -0.145 0.000 2.364 42 Y HA 0.302 4.852 4.550 -0.000 0.000 0.340 42 Y C -0.010 175.845 175.900 -0.076 0.000 0.975 42 Y CA -0.932 57.086 58.100 -0.137 0.000 1.089 42 Y CB 1.192 39.461 38.460 -0.318 0.000 1.192 42 Y HN 0.249 nan 8.280 nan 0.000 0.454 43 L N 4.114 125.401 121.223 0.106 0.000 2.283 43 L HA 0.621 4.961 4.340 -0.000 0.000 0.287 43 L C 0.215 177.172 176.870 0.144 0.000 1.073 43 L CA -0.528 54.367 54.840 0.091 0.000 0.822 43 L CB 0.315 42.419 42.059 0.074 0.000 1.186 43 L HN 0.737 nan 8.230 nan 0.000 0.436 44 A N 2.579 125.463 122.820 0.107 0.000 2.311 44 A HA 0.475 4.795 4.320 -0.000 0.000 0.334 44 A C -0.892 176.773 177.584 0.135 0.000 1.139 44 A CA -0.562 51.552 52.037 0.128 0.000 0.830 44 A CB 0.810 19.832 19.000 0.038 0.000 1.234 44 A HN 0.720 nan 8.150 nan 0.000 0.483 45 H N 0.415 119.514 119.070 0.048 0.000 2.690 45 H HA 0.458 5.014 4.556 -0.000 0.000 0.314 45 H C -1.216 174.138 175.328 0.045 0.000 1.069 45 H CA 0.263 56.337 56.048 0.044 0.000 1.436 45 H CB 0.924 30.712 29.762 0.044 0.000 1.462 45 H HN 0.517 nan 8.280 nan 0.000 0.511 46 D N 7.086 127.279 120.400 -0.345 0.000 2.468 46 D HA 0.160 4.800 4.640 -0.000 0.000 0.272 46 D C -1.958 174.165 176.300 -0.296 0.000 1.221 46 D CA -2.103 51.802 54.000 -0.160 0.000 0.860 46 D CB 0.993 41.828 40.800 0.059 0.000 1.190 46 D HN 0.373 nan 8.370 nan 0.000 0.509 47 P HA -0.172 nan 4.420 nan 0.000 0.216 47 P C 0.620 177.868 177.300 -0.087 0.000 1.153 47 P CA 1.192 64.133 63.100 -0.265 0.000 0.858 47 P CB 0.477 32.119 31.700 -0.097 0.000 0.789 48 E N -0.500 119.670 120.200 -0.049 0.000 2.489 48 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 48 E C 0.150 176.727 176.600 -0.038 0.000 1.057 48 E CA -0.138 56.242 56.400 -0.033 0.000 0.866 48 E CB -0.268 29.412 29.700 -0.033 0.000 0.916 48 E HN 0.224 nan 8.360 nan 0.000 0.500 49 E N 0.188 120.373 120.200 -0.025 0.000 2.586 49 E HA -0.309 4.041 4.350 -0.000 0.000 0.259 49 E C 0.904 177.480 176.600 -0.040 0.000 1.107 49 E CA 0.724 57.119 56.400 -0.009 0.000 0.754 49 E CB -1.148 28.544 29.700 -0.014 0.000 1.335 49 E HN 0.354 nan 8.360 nan 0.000 0.411 50 K N -0.148 120.195 120.400 -0.096 0.000 2.103 50 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 50 K C 0.357 176.697 176.600 -0.432 0.000 1.052 50 K CA 0.930 57.026 56.287 -0.319 0.000 0.945 50 K CB 0.162 32.340 32.500 -0.535 0.000 0.722 50 K HN 0.076 nan 8.250 nan 0.000 0.443 51 Y N 1.438 121.723 120.300 -0.025 0.000 2.304 51 Y HA 0.258 4.808 4.550 -0.000 0.000 0.328 51 Y C 0.089 175.979 175.900 -0.016 0.000 1.123 51 Y CA -0.805 57.283 58.100 -0.019 0.000 1.218 51 Y CB 1.079 39.526 38.460 -0.020 0.000 1.207 51 Y HN -0.216 nan 8.280 nan 0.000 0.495 52 K N 1.760 122.220 120.400 0.100 0.000 2.166 52 K HA 0.439 4.759 4.320 -0.000 0.000 0.245 52 K C -1.215 175.421 176.600 0.059 0.000 0.967 52 K CA -1.121 55.200 56.287 0.057 0.000 0.863 52 K CB 1.027 33.539 32.500 0.021 0.000 1.107 52 K HN 0.518 nan 8.250 nan 0.000 0.436 53 L N 1.502 122.750 121.223 0.042 0.000 2.559 53 L HA 0.217 4.557 4.340 -0.000 0.000 0.274 53 L C 1.040 177.930 176.870 0.033 0.000 1.205 53 L CA 2.098 56.959 54.840 0.036 0.000 0.907 53 L CB -0.348 41.731 42.059 0.034 0.000 1.153 53 L HN 0.862 nan 8.230 nan 0.000 0.490 54 G N 2.519 111.336 108.800 0.029 0.000 2.213 54 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 54 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 54 G C 0.138 175.054 174.900 0.027 0.000 0.992 54 G CA 0.038 45.153 45.100 0.025 0.000 0.632 54 G HN 0.634 nan 8.290 nan 0.000 0.511 55 D N 0.573 120.998 120.400 0.041 0.000 2.382 55 D HA 0.416 5.056 4.640 -0.000 0.000 0.245 55 D C 0.358 176.677 176.300 0.032 0.000 1.120 55 D CA 0.183 54.217 54.000 0.056 0.000 0.890 55 D CB 1.976 42.849 40.800 0.122 0.000 1.201 55 D HN 0.097 nan 8.370 nan 0.000 0.433 56 V N 3.555 123.485 119.914 0.027 0.000 2.304 56 V HA 0.190 4.310 4.120 -0.000 0.000 0.269 56 V C 0.522 176.618 176.094 0.003 0.000 1.036 56 V CA -0.525 61.776 62.300 0.001 0.000 0.840 56 V CB 1.004 32.827 31.823 -0.001 0.000 1.036 56 V HN 0.350 nan 8.190 nan 0.000 0.466 57 V N 2.088 121.982 119.914 -0.034 0.000 3.096 57 V HA 0.706 4.826 4.120 -0.000 0.000 0.319 57 V C -0.254 175.778 176.094 -0.102 0.000 1.103 57 V CA -0.900 61.361 62.300 -0.064 0.000 1.016 57 V CB 2.177 33.890 31.823 -0.185 0.000 1.090 57 V HN 0.709 nan 8.190 nan 0.000 0.449 58 E N 1.590 121.730 120.200 -0.100 0.000 2.231 58 E HA 0.545 4.895 4.350 -0.000 0.000 0.277 58 E C -1.286 175.237 176.600 -0.128 0.000 0.999 58 E CA -0.761 55.581 56.400 -0.097 0.000 0.827 58 E CB 2.071 31.742 29.700 -0.049 0.000 1.101 58 E HN 0.471 nan 8.360 nan 0.000 0.393 59 I N 2.958 123.449 120.570 -0.132 0.000 2.530 59 I HA 0.461 4.631 4.170 -0.000 0.000 0.297 59 I C -0.148 176.016 176.117 0.078 0.000 1.011 59 I CA -0.804 60.440 61.300 -0.093 0.000 1.107 59 I CB 1.605 39.417 38.000 -0.312 0.000 1.285 59 I HN 0.551 nan 8.210 nan 0.000 0.436 60 I N 3.977 124.700 120.570 0.257 0.000 2.619 60 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 60 I C 0.221 176.398 176.117 0.099 0.000 1.100 60 I CA -0.527 60.911 61.300 0.230 0.000 1.043 60 I CB 1.770 39.810 38.000 0.068 0.000 1.239 60 I HN 0.571 nan 8.210 nan 0.000 0.420 61 E N 4.124 124.204 120.200 -0.200 0.000 2.653 61 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 61 E C -0.919 175.436 176.600 -0.409 0.000 0.949 61 E CA 0.764 56.729 56.400 -0.725 0.000 0.953 61 E CB 0.561 30.038 29.700 -0.372 0.000 0.925 61 E HN 0.555 nan 8.360 nan 0.000 0.475 62 S N 2.233 117.668 115.700 -0.442 0.000 2.570 62 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 62 S C -0.743 173.748 174.600 -0.181 0.000 1.149 62 S CA -0.945 57.123 58.200 -0.219 0.000 0.837 62 S CB 1.750 64.871 63.200 -0.132 0.000 1.124 62 S HN 0.516 nan 8.310 nan 0.000 0.465 63 R N 1.650 122.077 120.500 -0.121 0.000 2.522 63 R HA 0.110 4.450 4.340 -0.000 0.000 0.284 63 R C -2.708 173.533 176.300 -0.099 0.000 1.032 63 R CA -0.817 55.225 56.100 -0.098 0.000 1.049 63 R CB -0.465 29.790 30.300 -0.075 0.000 0.956 63 R HN 0.243 nan 8.270 nan 0.000 0.422 64 P HA -0.121 nan 4.420 nan 0.000 0.259 64 P C 0.038 177.289 177.300 -0.082 0.000 1.155 64 P CA 0.369 63.427 63.100 -0.069 0.000 0.759 64 P CB 0.280 31.950 31.700 -0.050 0.000 0.753 65 I N 1.305 121.821 120.570 -0.090 0.000 3.526 65 I HA 0.043 4.213 4.170 -0.000 0.000 0.294 65 I C 1.026 177.097 176.117 -0.077 0.000 1.229 65 I CA 1.125 62.339 61.300 -0.144 0.000 1.408 65 I CB -0.126 37.724 38.000 -0.249 0.000 1.127 65 I HN 0.451 nan 8.210 nan 0.000 0.439 66 S N -1.267 114.413 115.700 -0.034 0.000 2.656 66 S HA 0.323 4.793 4.470 -0.000 0.000 0.265 66 S C -0.618 173.983 174.600 0.002 0.000 1.132 66 S CA -1.116 57.078 58.200 -0.010 0.000 0.819 66 S CB 1.221 64.427 63.200 0.010 0.000 1.119 66 S HN 0.053 nan 8.310 nan 0.000 0.476 67 K N 0.026 120.430 120.400 0.006 0.000 2.336 67 K HA 0.251 4.571 4.320 -0.000 0.000 0.262 67 K C 0.628 177.239 176.600 0.019 0.000 0.992 67 K CA 0.344 56.637 56.287 0.009 0.000 0.927 67 K CB 0.132 32.636 32.500 0.008 0.000 0.956 67 K HN 0.855 nan 8.250 nan 0.000 0.495 68 R N 0.448 120.960 120.500 0.020 0.000 4.023 68 R HA -0.203 4.137 4.340 -0.000 0.000 0.368 68 R C -1.101 175.231 176.300 0.054 0.000 1.187 68 R CA 2.173 58.289 56.100 0.027 0.000 1.089 68 R CB -1.654 28.658 30.300 0.020 0.000 1.574 68 R HN 0.698 nan 8.270 nan 0.000 0.564 69 K N -0.195 120.242 120.400 0.063 0.000 2.740 69 K HA 0.395 4.715 4.320 -0.000 0.000 0.246 69 K C -0.843 175.807 176.600 0.082 0.000 1.021 69 K CA -0.702 55.643 56.287 0.097 0.000 1.021 69 K CB 0.679 33.226 32.500 0.079 0.000 1.233 69 K HN 0.060 nan 8.250 nan 0.000 0.497 70 R N 2.758 123.345 120.500 0.145 0.000 2.668 70 R HA 0.347 4.687 4.340 -0.000 0.000 0.435 70 R C -1.481 174.744 176.300 -0.124 0.000 1.059 70 R CA -0.113 55.990 56.100 0.006 0.000 1.073 70 R CB 0.344 30.614 30.300 -0.050 0.000 1.401 70 R HN 0.322 nan 8.270 nan 0.000 0.590 71 F N -0.789 119.191 119.950 0.050 0.000 2.619 71 F HA 0.541 5.068 4.527 -0.000 0.000 0.308 71 F C 0.051 175.871 175.800 0.034 0.000 1.097 71 F CA -0.848 57.170 58.000 0.030 0.000 0.953 71 F CB 1.920 40.938 39.000 0.030 0.000 1.287 71 F HN -0.278 nan 8.300 nan 0.000 0.446 72 R N 1.222 121.837 120.500 0.193 0.000 2.711 72 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 72 R C -1.473 174.854 176.300 0.046 0.000 0.968 72 R CA -1.200 54.981 56.100 0.136 0.000 0.924 72 R CB 2.314 32.682 30.300 0.114 0.000 1.162 72 R HN 0.347 nan 8.270 nan 0.000 0.465 73 V N 4.552 124.425 119.914 -0.068 0.000 2.446 73 V HA -0.025 4.095 4.120 -0.000 0.000 0.276 73 V C 1.627 177.632 176.094 -0.148 0.000 1.030 73 V CA 0.286 62.419 62.300 -0.278 0.000 1.033 73 V CB 0.569 31.886 31.823 -0.843 0.000 0.993 73 V HN 0.772 nan 8.190 nan 0.000 0.477 74 L N 5.201 126.370 121.223 -0.090 0.000 1.993 74 L HA 0.117 4.457 4.340 -0.000 0.000 0.206 74 L C 1.340 178.237 176.870 0.046 0.000 1.074 74 L CA 1.443 56.280 54.840 -0.004 0.000 0.746 74 L CB 0.114 42.173 42.059 -0.001 0.000 0.896 74 L HN 0.867 nan 8.230 nan 0.000 0.435 75 R N -1.589 118.930 120.500 0.031 0.000 2.762 75 R HA 0.375 4.715 4.340 -0.000 0.000 0.271 75 R C -1.680 174.720 176.300 0.166 0.000 1.038 75 R CA -0.902 55.284 56.100 0.142 0.000 0.906 75 R CB 1.127 31.480 30.300 0.088 0.000 1.259 75 R HN -0.071 nan 8.270 nan 0.000 0.457 76 L N 1.249 122.603 121.223 0.219 0.000 2.307 76 L HA 0.364 4.704 4.340 -0.000 0.000 0.282 76 L C 0.048 176.966 176.870 0.081 0.000 1.051 76 L CA -0.080 54.867 54.840 0.178 0.000 0.804 76 L CB 1.980 44.133 42.059 0.157 0.000 1.197 76 L HN 0.667 nan 8.230 nan 0.000 0.431 77 V N 3.152 123.097 119.914 0.053 0.000 2.922 77 V HA 0.271 4.391 4.120 -0.000 0.000 0.242 77 V C 0.254 176.362 176.094 0.024 0.000 1.094 77 V CA 1.006 63.323 62.300 0.027 0.000 1.106 77 V CB -0.235 31.593 31.823 0.009 0.000 0.799 77 V HN 0.955 nan 8.190 nan 0.000 0.474 78 E N -0.666 119.551 120.200 0.029 0.000 2.421 78 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 78 E C -0.987 175.629 176.600 0.026 0.000 1.141 78 E CA -0.159 56.254 56.400 0.022 0.000 0.880 78 E CB 1.405 31.113 29.700 0.014 0.000 1.381 78 E HN 0.138 nan 8.360 nan 0.000 0.436 79 S N -0.813 114.899 115.700 0.020 0.000 2.819 79 S HA 0.709 5.179 4.470 -0.000 0.000 0.299 79 S C 0.717 175.326 174.600 0.015 0.000 1.192 79 S CA -0.455 57.758 58.200 0.021 0.000 0.847 79 S CB 0.852 64.064 63.200 0.022 0.000 1.224 79 S HN 1.960 nan 8.310 nan 0.000 0.537 80 G N 0.919 109.728 108.800 0.015 0.000 2.323 80 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 80 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 80 G C 0.016 174.923 174.900 0.012 0.000 1.040 80 G CA 0.227 45.334 45.100 0.012 0.000 0.942 80 G HN 0.692 nan 8.290 nan 0.000 0.506 81 R N -0.164 120.344 120.500 0.015 0.000 3.335 81 R HA 0.226 4.566 4.340 -0.000 0.000 0.337 81 R C 1.613 177.924 176.300 0.017 0.000 1.283 81 R CA -0.750 55.359 56.100 0.014 0.000 1.246 81 R CB 0.057 30.364 30.300 0.012 0.000 1.464 81 R HN 0.301 nan 8.270 nan 0.000 0.607 82 M N 0.930 120.540 119.600 0.018 0.000 2.629 82 M HA -0.136 4.344 4.480 -0.000 0.000 0.257 82 M C 1.427 177.740 176.300 0.023 0.000 1.071 82 M CA 1.245 56.558 55.300 0.022 0.000 1.077 82 M CB -0.714 31.897 32.600 0.018 0.000 1.423 82 M HN 0.298 nan 8.290 nan 0.000 0.508 83 D N 0.510 120.922 120.400 0.019 0.000 2.117 83 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 83 D C 2.036 178.351 176.300 0.025 0.000 0.982 83 D CA 1.050 55.061 54.000 0.018 0.000 0.828 83 D CB -0.677 40.131 40.800 0.013 0.000 0.967 83 D HN 0.363 nan 8.370 nan 0.000 0.464 84 L N 0.605 121.845 121.223 0.027 0.000 2.027 84 L HA -0.135 4.204 4.340 -0.000 0.000 0.206 84 L C 2.937 179.844 176.870 0.062 0.000 1.074 84 L CA 0.732 55.593 54.840 0.035 0.000 0.745 84 L CB -0.391 41.681 42.059 0.021 0.000 0.898 84 L HN -0.054 nan 8.230 nan 0.000 0.433 85 V N -0.396 119.555 119.914 0.061 0.000 2.287 85 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 85 V C 2.574 178.735 176.094 0.112 0.000 1.053 85 V CA 1.623 63.985 62.300 0.103 0.000 1.027 85 V CB -0.548 31.321 31.823 0.076 0.000 0.646 85 V HN 0.422 nan 8.190 nan 0.000 0.447 86 E N 0.537 120.771 120.200 0.056 0.000 2.049 86 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 86 E C 2.214 178.821 176.600 0.012 0.000 1.007 86 E CA 1.468 57.882 56.400 0.024 0.000 0.809 86 E CB -0.409 29.298 29.700 0.012 0.000 0.749 86 E HN 0.600 nan 8.360 nan 0.000 0.450 87 K N -0.017 120.402 120.400 0.032 0.000 2.001 87 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 87 K C 2.295 178.906 176.600 0.018 0.000 1.050 87 K CA 1.738 58.038 56.287 0.023 0.000 0.934 87 K CB -0.602 31.923 32.500 0.042 0.000 0.718 87 K HN 0.145 nan 8.250 nan 0.000 0.443 88 Y N 2.106 122.378 120.300 -0.046 0.000 2.114 88 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 88 Y C 1.910 177.754 175.900 -0.094 0.000 1.165 88 Y CA 1.449 59.510 58.100 -0.064 0.000 1.148 88 Y CB -0.498 37.937 38.460 -0.042 0.000 0.972 88 Y HN -0.012 nan 8.280 nan 0.000 0.504 89 L N -0.404 120.663 121.223 -0.261 0.000 2.042 89 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 89 L C 2.499 179.188 176.870 -0.302 0.000 1.076 89 L CA 1.788 56.427 54.840 -0.336 0.000 0.749 89 L CB -0.640 41.346 42.059 -0.121 0.000 0.893 89 L HN 0.293 nan 8.230 nan 0.000 0.432 90 I N -0.795 119.657 120.570 -0.197 0.000 2.252 90 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 90 I C 2.856 178.837 176.117 -0.227 0.000 1.102 90 I CA 0.907 62.110 61.300 -0.162 0.000 1.385 90 I CB -0.465 37.480 38.000 -0.091 0.000 1.064 90 I HN 0.275 nan 8.210 nan 0.000 0.414 91 R N 1.772 122.107 120.500 -0.275 0.000 2.096 91 R HA -0.262 4.078 4.340 -0.000 0.000 0.240 91 R C 2.465 178.319 176.300 -0.744 0.000 1.139 91 R CA 2.274 58.151 56.100 -0.371 0.000 0.952 91 R CB -0.368 29.751 30.300 -0.301 0.000 0.854 91 R HN 0.315 nan 8.270 nan 0.000 0.436 92 R N 0.458 120.504 120.500 -0.757 0.000 2.075 92 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 92 R C 2.428 178.481 176.300 -0.411 0.000 1.126 92 R CA 1.971 57.615 56.100 -0.760 0.000 0.963 92 R CB -0.397 29.509 30.300 -0.656 0.000 0.858 92 R HN 0.386 nan 8.270 nan 0.000 0.435 93 Q N 0.306 119.933 119.800 -0.288 0.000 2.096 93 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 93 Q C 1.686 177.640 176.000 -0.078 0.000 0.982 93 Q CA 2.086 57.803 55.803 -0.143 0.000 0.850 93 Q CB -0.170 28.496 28.738 -0.119 0.000 0.901 93 Q HN 0.349 nan 8.270 nan 0.000 0.422 94 N N -0.562 118.082 118.700 -0.093 0.000 2.036 94 N HA -0.210 4.530 4.740 -0.000 0.000 0.195 94 N C 1.455 177.053 175.510 0.147 0.000 1.037 94 N CA 1.713 54.771 53.050 0.014 0.000 0.855 94 N CB -0.430 38.066 38.487 0.015 0.000 1.033 94 N HN 0.348 nan 8.380 nan 0.000 0.423 95 Y N 1.032 121.308 120.300 -0.039 0.000 2.139 95 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 95 Y C 1.723 177.609 175.900 -0.024 0.000 1.179 95 Y CA 0.927 59.010 58.100 -0.029 0.000 1.161 95 Y CB -0.757 37.682 38.460 -0.034 0.000 0.970 95 Y HN 0.178 nan 8.280 nan 0.000 0.511 96 E N -0.023 120.263 120.200 0.143 0.000 2.405 96 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 96 E C 1.004 177.632 176.600 0.045 0.000 1.149 96 E CA 0.640 57.083 56.400 0.071 0.000 0.933 96 E CB -0.489 29.234 29.700 0.038 0.000 1.028 96 E HN 0.445 nan 8.360 nan 0.000 0.487 97 S N -1.098 114.635 115.700 0.055 0.000 2.941 97 S HA 0.259 4.729 4.470 -0.000 0.000 0.251 97 S C 0.900 175.518 174.600 0.030 0.000 1.029 97 S CA -0.440 57.780 58.200 0.034 0.000 1.062 97 S CB -0.227 62.991 63.200 0.029 0.000 0.977 97 S HN 0.142 nan 8.310 nan 0.000 0.552 98 L N 1.092 122.331 121.223 0.027 0.000 2.717 98 L HA 0.329 4.669 4.340 -0.000 0.000 0.239 98 L C 1.451 178.316 176.870 -0.008 0.000 1.086 98 L CA 0.368 55.210 54.840 0.005 0.000 0.897 98 L CB 0.236 42.284 42.059 -0.018 0.000 1.214 98 L HN 0.492 nan 8.230 nan 0.000 0.508 99 S N -0.744 114.954 115.700 -0.004 0.000 2.505 99 S HA 0.252 4.722 4.470 -0.000 0.000 0.273 99 S C 0.757 175.356 174.600 -0.002 0.000 1.123 99 S CA -0.624 57.571 58.200 -0.007 0.000 1.006 99 S CB 0.582 63.777 63.200 -0.009 0.000 1.243 99 S HN -0.008 nan 8.310 nan 0.000 0.498 100 K N 0.458 120.857 120.400 -0.002 0.000 2.505 100 K HA 0.224 4.544 4.320 -0.000 0.000 0.192 100 K C 0.407 177.008 176.600 0.002 0.000 1.025 100 K CA 0.096 56.383 56.287 -0.001 0.000 1.086 100 K CB 0.058 32.557 32.500 -0.002 0.000 0.840 100 K HN 0.247 nan 8.250 nan 0.000 0.514 101 R N 0.258 120.760 120.500 0.004 0.000 2.662 101 R HA 0.166 4.506 4.340 -0.000 0.000 0.396 101 R C 0.583 176.888 176.300 0.009 0.000 1.096 101 R CA -0.132 55.972 56.100 0.006 0.000 1.081 101 R CB 0.812 31.116 30.300 0.008 0.000 1.382 101 R HN 0.115 nan 8.270 nan 0.000 0.580 102 G N -0.753 108.053 108.800 0.009 0.000 2.504 102 G HA2 0.447 4.407 3.960 -0.000 0.000 0.257 102 G HA3 0.447 4.407 3.960 -0.000 0.000 0.257 102 G C 0.521 175.426 174.900 0.008 0.000 1.451 102 G CA 0.536 45.643 45.100 0.012 0.000 1.059 102 G HN 0.254 nan 8.290 nan 0.000 0.550 103 G N -1.618 107.186 108.800 0.008 0.000 4.328 103 G HA2 0.051 4.011 3.960 -0.000 0.000 0.133 103 G HA3 0.051 4.011 3.960 -0.000 0.000 0.133 103 G C -0.102 174.800 174.900 0.003 0.000 1.397 103 G CA -0.329 44.774 45.100 0.005 0.000 1.001 103 G HN 0.497 nan 8.290 nan 0.000 0.325 104 K N 2.186 122.588 120.400 0.003 0.000 2.368 104 K HA 0.657 4.977 4.320 -0.000 0.000 0.282 104 K C 0.641 177.242 176.600 0.002 0.000 1.035 104 K CA 0.372 56.660 56.287 0.001 0.000 0.973 104 K CB 1.336 33.834 32.500 -0.003 0.000 0.957 104 K HN 0.531 nan 8.250 nan 0.000 0.474 105 A N 0.000 122.821 122.820 0.001 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.002 0.000 0.836 105 A CB 0.000 19.001 19.000 0.001 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486