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 2hhh_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR 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 0.000 177.291 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 3 K N 1.513 121.902 120.400 -0.019 0.000 2.484 3 K HA 0.200 4.520 4.320 0.000 0.000 0.280 3 K C 0.390 176.993 176.600 0.005 0.000 1.013 3 K CA -0.270 56.003 56.287 -0.023 0.000 1.029 3 K CB 0.630 33.109 32.500 -0.035 0.000 0.902 3 K HN 0.268 nan 8.250 nan 0.000 0.481 4 K N 1.966 122.384 120.400 0.031 0.000 2.382 4 K HA 0.082 4.402 4.320 0.000 0.000 0.275 4 K C -0.963 175.680 176.600 0.072 0.000 1.009 4 K CA -0.059 56.263 56.287 0.058 0.000 0.970 4 K CB 0.700 33.260 32.500 0.099 0.000 0.934 4 K HN 0.284 nan 8.250 nan 0.000 0.479 5 V N 6.131 126.046 119.914 0.001 0.000 2.540 5 V HA 0.490 4.610 4.120 0.000 0.000 0.302 5 V C -0.408 175.622 176.094 -0.107 0.000 1.035 5 V CA -0.818 61.460 62.300 -0.037 0.000 0.873 5 V CB 1.285 33.091 31.823 -0.029 0.000 0.992 5 V HN 0.671 nan 8.190 nan 0.000 0.428 6 L N 2.858 123.965 121.223 -0.193 0.000 2.283 6 L HA 0.802 5.142 4.340 0.000 0.000 0.259 6 L C -0.350 176.418 176.870 -0.170 0.000 1.027 6 L CA -0.607 54.101 54.840 -0.220 0.000 0.828 6 L CB 2.793 44.604 42.059 -0.413 0.000 1.380 6 L HN 0.519 nan 8.230 nan 0.000 0.425 7 T N -0.084 114.399 114.554 -0.119 0.000 2.886 7 T HA 0.773 5.123 4.350 0.000 0.000 0.292 7 T C -0.253 174.410 174.700 -0.062 0.000 1.012 7 T CA -0.568 61.483 62.100 -0.083 0.000 0.982 7 T CB 2.076 70.915 68.868 -0.049 0.000 1.018 7 T HN 0.918 nan 8.240 nan 0.000 0.451 8 G N 0.680 109.443 108.800 -0.061 0.000 2.554 8 G HA2 0.614 4.574 3.960 0.000 0.000 0.306 8 G HA3 0.614 4.574 3.960 0.000 0.000 0.306 8 G C -1.881 172.990 174.900 -0.049 0.000 1.320 8 G CA -0.513 44.561 45.100 -0.043 0.000 0.800 8 G HN 0.703 nan 8.290 nan 0.000 0.481 9 V N -0.191 119.691 119.914 -0.055 0.000 2.715 9 V HA 0.513 4.633 4.120 0.000 0.000 0.310 9 V C 0.096 176.140 176.094 -0.082 0.000 1.054 9 V CA -0.751 61.516 62.300 -0.055 0.000 0.928 9 V CB 1.937 33.733 31.823 -0.046 0.000 1.007 9 V HN 0.590 nan 8.190 nan 0.000 0.437 10 V N 4.845 124.724 119.914 -0.058 0.000 2.397 10 V HA 0.055 4.175 4.120 0.000 0.000 0.262 10 V C 0.952 176.987 176.094 -0.098 0.000 1.047 10 V CA 0.330 62.590 62.300 -0.067 0.000 1.003 10 V CB 1.092 32.908 31.823 -0.012 0.000 1.037 10 V HN 0.814 nan 8.190 nan 0.000 0.480 11 V N 1.940 121.740 119.914 -0.190 0.000 3.596 11 V HA 0.397 4.517 4.120 0.000 0.000 0.289 11 V C 0.601 176.597 176.094 -0.164 0.000 1.336 11 V CA 0.468 62.610 62.300 -0.263 0.000 1.137 11 V CB 0.184 31.581 31.823 -0.709 0.000 0.966 11 V HN 0.675 nan 8.190 nan 0.000 0.428 12 S N -0.563 115.077 115.700 -0.099 0.000 2.537 12 S HA 0.600 5.070 4.470 0.000 0.000 0.270 12 S C -0.655 173.936 174.600 -0.015 0.000 1.142 12 S CA 0.059 58.236 58.200 -0.038 0.000 0.870 12 S CB 2.297 65.477 63.200 -0.034 0.000 1.112 12 S HN 0.366 nan 8.310 nan 0.000 0.466 13 D N 1.513 121.914 120.400 0.002 0.000 2.497 13 D HA 0.255 4.895 4.640 0.000 0.000 0.256 13 D C 0.904 177.209 176.300 0.009 0.000 1.273 13 D CA 0.095 54.100 54.000 0.008 0.000 0.812 13 D CB 0.313 41.120 40.800 0.011 0.000 1.190 13 D HN 0.562 nan 8.370 nan 0.000 0.524 14 K N -0.153 120.254 120.400 0.012 0.000 2.362 14 K HA -0.024 4.296 4.320 0.000 0.000 0.202 14 K C 0.908 177.515 176.600 0.013 0.000 1.045 14 K CA 0.723 57.018 56.287 0.013 0.000 0.936 14 K CB 0.126 32.636 32.500 0.018 0.000 0.747 14 K HN 0.249 nan 8.250 nan 0.000 0.467 15 M N 0.566 120.173 119.600 0.012 0.000 2.368 15 M HA 0.120 4.600 4.480 0.000 0.000 0.311 15 M C -0.096 176.208 176.300 0.007 0.000 1.168 15 M CA -0.348 54.960 55.300 0.013 0.000 1.044 15 M CB 1.327 33.938 32.600 0.018 0.000 1.506 15 M HN -0.071 nan 8.290 nan 0.000 0.475 16 Q N 1.064 120.870 119.800 0.010 0.000 2.286 16 Q HA 0.170 4.510 4.340 0.000 0.000 0.257 16 Q C -0.411 175.582 176.000 -0.012 0.000 0.941 16 Q CA -0.135 55.670 55.803 0.004 0.000 0.912 16 Q CB 0.650 29.396 28.738 0.014 0.000 1.192 16 Q HN 0.482 nan 8.270 nan 0.000 0.410 17 K N 0.460 120.836 120.400 -0.040 0.000 2.948 17 K HA -0.213 4.107 4.320 0.000 0.000 0.253 17 K C -0.691 175.811 176.600 -0.164 0.000 0.970 17 K CA 0.821 57.035 56.287 -0.122 0.000 0.716 17 K CB -1.548 30.872 32.500 -0.133 0.000 1.249 17 K HN 0.614 nan 8.250 nan 0.000 0.483 18 T N -0.411 114.104 114.554 -0.064 0.000 2.900 18 T HA 0.564 4.914 4.350 0.000 0.000 0.303 18 T C -0.804 173.892 174.700 -0.007 0.000 1.142 18 T CA -0.591 61.491 62.100 -0.030 0.000 1.007 18 T CB 2.582 71.460 68.868 0.017 0.000 1.156 18 T HN 0.185 nan 8.240 nan 0.000 0.490 19 V N -0.598 119.315 119.914 -0.001 0.000 2.612 19 V HA 0.653 4.773 4.120 0.000 0.000 0.301 19 V C -0.322 175.765 176.094 -0.012 0.000 1.059 19 V CA -0.861 61.436 62.300 -0.005 0.000 0.886 19 V CB 1.436 33.256 31.823 -0.005 0.000 1.007 19 V HN 0.855 nan 8.190 nan 0.000 0.426 20 T N 4.725 119.263 114.554 -0.027 0.000 2.743 20 T HA 0.469 4.819 4.350 0.000 0.000 0.290 20 T C 0.139 174.787 174.700 -0.087 0.000 0.908 20 T CA 0.007 62.079 62.100 -0.047 0.000 1.092 20 T CB 0.649 69.477 68.868 -0.067 0.000 0.882 20 T HN 0.693 nan 8.240 nan 0.000 0.531 21 V N 4.722 124.600 119.914 -0.060 0.000 2.539 21 V HA 0.430 4.550 4.120 0.000 0.000 0.292 21 V C 0.007 176.052 176.094 -0.082 0.000 1.045 21 V CA -0.996 61.258 62.300 -0.076 0.000 0.945 21 V CB 1.668 33.455 31.823 -0.059 0.000 0.993 21 V HN 0.640 nan 8.190 nan 0.000 0.464 22 L N 5.839 126.992 121.223 -0.116 0.000 2.282 22 L HA 0.614 4.954 4.340 0.000 0.000 0.288 22 L C -0.468 176.385 176.870 -0.029 0.000 1.033 22 L CA 0.151 54.926 54.840 -0.108 0.000 0.807 22 L CB 1.532 43.485 42.059 -0.178 0.000 1.209 22 L HN 0.421 nan 8.230 nan 0.000 0.423 23 V N 5.486 125.415 119.914 0.025 0.000 2.334 23 V HA 0.410 4.530 4.120 0.000 0.000 0.281 23 V C 0.058 176.185 176.094 0.055 0.000 1.016 23 V CA -0.651 61.690 62.300 0.068 0.000 0.832 23 V CB 1.265 33.214 31.823 0.211 0.000 0.999 23 V HN 0.810 nan 8.190 nan 0.000 0.439 24 E N 4.966 125.191 120.200 0.041 0.000 2.277 24 E HA 0.631 4.981 4.350 0.000 0.000 0.274 24 E C -0.330 176.310 176.600 0.066 0.000 1.022 24 E CA -0.685 55.748 56.400 0.055 0.000 0.853 24 E CB 1.416 31.144 29.700 0.047 0.000 1.086 24 E HN 0.661 nan 8.360 nan 0.000 0.397 25 R N 2.626 123.186 120.500 0.100 0.000 2.740 25 R HA 0.304 4.644 4.340 0.000 0.000 0.273 25 R C -1.291 175.143 176.300 0.223 0.000 0.998 25 R CA -0.496 55.678 56.100 0.123 0.000 0.900 25 R CB 1.626 31.975 30.300 0.082 0.000 1.223 25 R HN 0.576 nan 8.270 nan 0.000 0.466 26 Q N 2.406 122.357 119.800 0.251 0.000 2.433 26 Q HA 0.621 4.961 4.340 0.000 0.000 0.279 26 Q C -1.471 174.835 176.000 0.510 0.000 1.105 26 Q CA -0.896 55.089 55.803 0.303 0.000 0.815 26 Q CB 2.876 31.700 28.738 0.144 0.000 1.403 26 Q HN 0.610 nan 8.270 nan 0.000 0.435 27 F N -2.246 117.722 119.950 0.029 0.000 2.767 27 F HA 0.340 4.867 4.527 0.000 0.000 0.317 27 F C -3.056 172.768 175.800 0.039 0.000 1.119 27 F CA -1.961 56.055 58.000 0.026 0.000 0.971 27 F CB 0.582 39.590 39.000 0.013 0.000 1.251 27 F HN 0.257 nan 8.300 nan 0.000 0.450 28 P HA -0.096 nan 4.420 nan 0.000 0.263 28 P C -0.505 176.769 177.300 -0.044 0.000 1.195 28 P CA 0.514 63.617 63.100 0.006 0.000 0.762 28 P CB 0.446 32.189 31.700 0.072 0.000 0.799 29 H N 7.897 126.873 119.070 -0.155 0.000 3.191 29 H HA 0.027 4.583 4.556 0.000 0.000 0.261 29 H C -1.052 174.242 175.328 -0.057 0.000 1.013 29 H CA -1.423 54.543 56.048 -0.136 0.000 1.457 29 H CB 0.126 29.845 29.762 -0.071 0.000 1.535 29 H HN 0.289 nan 8.280 nan 0.000 0.518 30 P HA -0.303 nan 4.420 nan 0.000 0.228 30 P C 1.277 178.574 177.300 -0.006 0.000 1.153 30 P CA 1.401 64.442 63.100 -0.098 0.000 0.897 30 P CB 0.399 31.987 31.700 -0.187 0.000 0.782 31 L N -3.421 117.880 121.223 0.130 0.000 2.624 31 L HA 0.238 4.578 4.340 0.000 0.000 0.222 31 L C 2.044 178.823 176.870 -0.151 0.000 1.046 31 L CA 0.726 55.527 54.840 -0.065 0.000 0.872 31 L CB -0.689 41.174 42.059 -0.326 0.000 1.190 31 L HN -0.222 nan 8.230 nan 0.000 0.487 32 Y N 0.169 120.508 120.300 0.066 0.000 2.495 32 Y HA 0.386 4.936 4.550 0.000 0.000 0.293 32 Y C 1.891 177.735 175.900 -0.093 0.000 1.186 32 Y CA 0.068 58.036 58.100 -0.219 0.000 1.266 32 Y CB 0.009 38.111 38.460 -0.596 0.000 1.101 32 Y HN 0.362 nan 8.280 nan 0.000 0.517 33 G N 1.425 110.309 108.800 0.141 0.000 4.328 33 G HA2 -0.502 3.458 3.960 0.000 0.000 0.222 33 G HA3 -0.502 3.458 3.960 0.000 0.000 0.222 33 G C 0.618 175.561 174.900 0.072 0.000 1.366 33 G CA 0.785 45.943 45.100 0.097 0.000 1.115 33 G HN 0.502 nan 8.290 nan 0.000 0.667 34 K N 1.586 122.012 120.400 0.044 0.000 2.548 34 K HA 0.318 4.638 4.320 0.000 0.000 0.277 34 K C 0.257 176.861 176.600 0.006 0.000 1.001 34 K CA 0.191 56.488 56.287 0.016 0.000 1.102 34 K CB 0.656 33.151 32.500 -0.008 0.000 0.848 34 K HN 0.563 nan 8.250 nan 0.000 0.487 35 V N 5.957 125.867 119.914 -0.007 0.000 2.540 35 V HA 0.052 4.172 4.120 0.000 0.000 0.297 35 V C 0.575 176.622 176.094 -0.078 0.000 1.024 35 V CA 0.153 62.430 62.300 -0.037 0.000 1.105 35 V CB -0.586 31.234 31.823 -0.004 0.000 0.938 35 V HN 0.766 nan 8.190 nan 0.000 0.482 36 I N 3.293 123.743 120.570 -0.199 0.000 2.707 36 I HA 0.687 4.857 4.170 0.000 0.000 0.309 36 I C -0.406 175.586 176.117 -0.207 0.000 1.001 36 I CA -0.877 60.295 61.300 -0.213 0.000 1.129 36 I CB 1.709 39.522 38.000 -0.311 0.000 1.308 36 I HN 0.469 nan 8.210 nan 0.000 0.466 37 K N 4.074 124.431 120.400 -0.071 0.000 2.463 37 K HA 0.579 4.899 4.320 0.000 0.000 0.255 37 K C -1.269 175.383 176.600 0.088 0.000 0.942 37 K CA -0.652 55.660 56.287 0.043 0.000 0.814 37 K CB 2.014 34.542 32.500 0.046 0.000 1.122 37 K HN 0.811 nan 8.250 nan 0.000 0.425 38 R N 0.707 121.324 120.500 0.196 0.000 2.912 38 R HA 0.494 4.834 4.340 0.000 0.000 0.262 38 R C -1.215 175.171 176.300 0.143 0.000 1.057 38 R CA -0.336 55.874 56.100 0.183 0.000 0.981 38 R CB 1.930 32.398 30.300 0.279 0.000 1.201 38 R HN 0.838 nan 8.270 nan 0.000 0.484 39 S N 0.066 115.825 115.700 0.098 0.000 2.685 39 S HA 0.703 5.173 4.470 0.000 0.000 0.282 39 S C -1.457 173.148 174.600 0.009 0.000 1.159 39 S CA -0.922 57.314 58.200 0.059 0.000 0.833 39 S CB 2.115 65.349 63.200 0.056 0.000 1.151 39 S HN 0.555 nan 8.310 nan 0.000 0.485 40 K N 0.183 120.553 120.400 -0.051 0.000 2.557 40 K HA 0.412 4.732 4.320 0.000 0.000 0.261 40 K C -1.822 174.592 176.600 -0.309 0.000 0.932 40 K CA -0.610 55.558 56.287 -0.197 0.000 0.829 40 K CB 1.789 34.097 32.500 -0.320 0.000 1.358 40 K HN 0.697 nan 8.250 nan 0.000 0.430 41 K N 2.608 122.812 120.400 -0.326 0.000 2.172 41 K HA 0.275 4.595 4.320 0.000 0.000 0.276 41 K C -1.272 175.063 176.600 -0.441 0.000 1.013 41 K CA -0.440 55.681 56.287 -0.277 0.000 0.913 41 K CB 0.796 33.208 32.500 -0.146 0.000 1.055 41 K HN 0.397 nan 8.250 nan 0.000 0.461 42 Y N 2.109 122.349 120.300 -0.100 0.000 2.391 42 Y HA 0.273 4.823 4.550 0.000 0.000 0.341 42 Y C -0.183 175.692 175.900 -0.040 0.000 0.965 42 Y CA -0.966 57.079 58.100 -0.092 0.000 1.067 42 Y CB 1.403 39.698 38.460 -0.274 0.000 1.199 42 Y HN 0.230 nan 8.280 nan 0.000 0.450 43 L N 4.402 125.725 121.223 0.167 0.000 2.302 43 L HA 0.526 4.866 4.340 0.000 0.000 0.285 43 L C 0.320 177.284 176.870 0.156 0.000 1.090 43 L CA -0.594 54.317 54.840 0.117 0.000 0.866 43 L CB 0.218 42.334 42.059 0.095 0.000 1.244 43 L HN 0.700 nan 8.230 nan 0.000 0.435 44 A N 2.255 125.139 122.820 0.107 0.000 2.371 44 A HA 0.242 4.562 4.320 0.000 0.000 0.257 44 A C -0.467 177.181 177.584 0.107 0.000 1.089 44 A CA -0.282 51.817 52.037 0.103 0.000 0.794 44 A CB 0.164 19.160 19.000 -0.006 0.000 1.029 44 A HN 0.727 nan 8.150 nan 0.000 0.488 45 H N 0.638 119.731 119.070 0.038 0.000 2.604 45 H HA 0.458 5.014 4.556 0.000 0.000 0.306 45 H C -1.254 174.093 175.328 0.032 0.000 1.075 45 H CA 0.009 56.078 56.048 0.034 0.000 1.357 45 H CB 0.781 30.563 29.762 0.033 0.000 1.426 45 H HN 0.566 nan 8.280 nan 0.000 0.470 46 D N 6.195 126.349 120.400 -0.411 0.000 2.440 46 D HA 0.230 4.870 4.640 0.000 0.000 0.252 46 D C -2.163 173.965 176.300 -0.287 0.000 1.180 46 D CA -2.395 51.487 54.000 -0.196 0.000 0.894 46 D CB 1.844 42.648 40.800 0.006 0.000 1.111 46 D HN 0.341 nan 8.370 nan 0.000 0.544 47 P HA -0.036 nan 4.420 nan 0.000 0.208 47 P C 0.528 177.809 177.300 -0.031 0.000 1.203 47 P CA 0.911 63.956 63.100 -0.090 0.000 0.920 47 P CB 0.231 31.954 31.700 0.038 0.000 0.769 48 E N 0.231 120.432 120.200 0.001 0.000 2.501 48 E HA -0.152 4.198 4.350 0.000 0.000 0.203 48 E C -0.069 176.517 176.600 -0.024 0.000 1.072 48 E CA 0.309 56.703 56.400 -0.009 0.000 0.885 48 E CB -0.732 28.959 29.700 -0.015 0.000 0.813 48 E HN 0.250 nan 8.360 nan 0.000 0.556 49 E N -0.102 120.087 120.200 -0.018 0.000 2.403 49 E HA -0.308 4.042 4.350 0.000 0.000 0.241 49 E C 0.905 177.482 176.600 -0.038 0.000 1.201 49 E CA 0.852 57.243 56.400 -0.016 0.000 0.721 49 E CB -0.950 28.738 29.700 -0.020 0.000 1.245 49 E HN 0.432 nan 8.360 nan 0.000 0.392 50 K N -0.451 119.905 120.400 -0.074 0.000 2.076 50 K HA -0.058 4.262 4.320 0.000 0.000 0.204 50 K C 0.454 176.842 176.600 -0.353 0.000 1.051 50 K CA 0.651 56.794 56.287 -0.240 0.000 0.949 50 K CB 0.166 32.444 32.500 -0.371 0.000 0.726 50 K HN 0.044 nan 8.250 nan 0.000 0.443 51 Y N 2.044 122.328 120.300 -0.027 0.000 2.346 51 Y HA 0.134 4.684 4.550 0.000 0.000 0.330 51 Y C 0.198 176.083 175.900 -0.026 0.000 1.178 51 Y CA 0.041 58.126 58.100 -0.025 0.000 1.331 51 Y CB 0.844 39.288 38.460 -0.027 0.000 1.253 51 Y HN -0.100 nan 8.280 nan 0.000 0.529 52 K N 1.862 122.309 120.400 0.078 0.000 2.395 52 K HA 0.453 4.773 4.320 0.000 0.000 0.245 52 K C -1.346 175.277 176.600 0.040 0.000 1.017 52 K CA -1.448 54.862 56.287 0.039 0.000 0.852 52 K CB 1.905 34.406 32.500 0.002 0.000 1.311 52 K HN 0.340 nan 8.250 nan 0.000 0.452 53 L N 1.201 122.436 121.223 0.020 0.000 2.529 53 L HA 0.074 4.414 4.340 0.000 0.000 0.287 53 L C 1.085 177.962 176.870 0.011 0.000 1.241 53 L CA 2.204 57.050 54.840 0.010 0.000 0.857 53 L CB -0.229 41.835 42.059 0.008 0.000 1.113 53 L HN 0.963 nan 8.230 nan 0.000 0.504 54 G N 1.923 110.726 108.800 0.004 0.000 2.159 54 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 54 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 54 G C -0.010 174.898 174.900 0.014 0.000 0.977 54 G CA 0.238 45.342 45.100 0.007 0.000 0.652 54 G HN 0.677 nan 8.290 nan 0.000 0.531 55 D N -0.008 120.408 120.400 0.026 0.000 2.168 55 D HA 0.513 5.153 4.640 0.000 0.000 0.246 55 D C 0.245 176.565 176.300 0.033 0.000 1.050 55 D CA -0.299 53.730 54.000 0.048 0.000 0.857 55 D CB 2.152 43.015 40.800 0.106 0.000 1.169 55 D HN 0.053 nan 8.370 nan 0.000 0.453 56 V N 2.643 122.575 119.914 0.030 0.000 2.364 56 V HA 0.319 4.439 4.120 0.000 0.000 0.272 56 V C 0.616 176.717 176.094 0.012 0.000 1.036 56 V CA -0.460 61.845 62.300 0.008 0.000 0.880 56 V CB 1.139 32.966 31.823 0.007 0.000 0.991 56 V HN 0.413 nan 8.190 nan 0.000 0.460 57 V N 2.264 122.160 119.914 -0.031 0.000 3.164 57 V HA 0.715 4.835 4.120 0.000 0.000 0.313 57 V C -0.562 175.477 176.094 -0.092 0.000 1.188 57 V CA -0.923 61.338 62.300 -0.065 0.000 1.058 57 V CB 2.472 34.181 31.823 -0.190 0.000 1.110 57 V HN 0.730 nan 8.190 nan 0.000 0.453 58 E N 1.635 121.772 120.200 -0.105 0.000 2.114 58 E HA 0.459 4.809 4.350 0.000 0.000 0.266 58 E C -1.362 175.160 176.600 -0.131 0.000 0.896 58 E CA -0.671 55.670 56.400 -0.099 0.000 0.750 58 E CB 1.901 31.568 29.700 -0.056 0.000 1.121 58 E HN 0.471 nan 8.360 nan 0.000 0.413 59 I N 4.037 124.509 120.570 -0.164 0.000 2.331 59 I HA 0.295 4.465 4.170 0.000 0.000 0.292 59 I C 0.257 176.325 176.117 -0.081 0.000 0.998 59 I CA -0.718 60.480 61.300 -0.171 0.000 1.267 59 I CB 0.779 38.572 38.000 -0.345 0.000 1.386 59 I HN 0.515 nan 8.210 nan 0.000 0.476 60 I N 5.820 126.441 120.570 0.084 0.000 2.474 60 I HA 0.282 4.452 4.170 0.000 0.000 0.294 60 I C 0.250 176.547 176.117 0.301 0.000 1.005 60 I CA -0.613 60.781 61.300 0.156 0.000 1.113 60 I CB 1.787 39.819 38.000 0.052 0.000 1.289 60 I HN 0.675 nan 8.210 nan 0.000 0.436 61 E N 5.133 125.456 120.200 0.205 0.000 2.480 61 E HA 0.138 4.488 4.350 0.000 0.000 0.258 61 E C -1.099 175.337 176.600 -0.273 0.000 0.984 61 E CA 0.383 56.571 56.400 -0.355 0.000 0.930 61 E CB 0.605 30.151 29.700 -0.256 0.000 0.936 61 E HN 0.634 nan 8.360 nan 0.000 0.466 62 S N 3.233 118.702 115.700 -0.386 0.000 2.671 62 S HA 0.316 4.786 4.470 0.000 0.000 0.277 62 S C -0.839 173.638 174.600 -0.206 0.000 1.165 62 S CA -0.956 57.120 58.200 -0.207 0.000 0.822 62 S CB 1.283 64.418 63.200 -0.110 0.000 1.150 62 S HN 0.664 nan 8.310 nan 0.000 0.479 63 R N 1.316 121.733 120.500 -0.139 0.000 2.566 63 R HA 0.043 4.383 4.340 0.000 0.000 0.273 63 R C -2.597 173.625 176.300 -0.131 0.000 0.981 63 R CA -0.518 55.510 56.100 -0.121 0.000 1.091 63 R CB -0.406 29.837 30.300 -0.096 0.000 0.924 63 R HN 0.213 nan 8.270 nan 0.000 0.411 64 P HA -0.044 nan 4.420 nan 0.000 0.268 64 P C -0.057 177.184 177.300 -0.097 0.000 1.208 64 P CA 0.282 63.324 63.100 -0.097 0.000 0.777 64 P CB 0.514 32.171 31.700 -0.072 0.000 0.875 65 I N -0.912 119.607 120.570 -0.085 0.000 3.746 65 I HA 0.053 4.223 4.170 0.000 0.000 0.262 65 I C 0.367 176.455 176.117 -0.048 0.000 1.153 65 I CA 0.336 61.570 61.300 -0.109 0.000 1.395 65 I CB 0.278 38.161 38.000 -0.195 0.000 1.589 65 I HN 0.322 nan 8.210 nan 0.000 0.441 66 S N 1.189 116.885 115.700 -0.007 0.000 2.548 66 S HA 0.369 4.839 4.470 0.000 0.000 0.286 66 S C -0.489 174.124 174.600 0.022 0.000 1.098 66 S CA -0.785 57.425 58.200 0.016 0.000 0.930 66 S CB 2.184 65.410 63.200 0.044 0.000 1.070 66 S HN 0.198 nan 8.310 nan 0.000 0.480 67 K N 1.657 122.067 120.400 0.018 0.000 2.473 67 K HA -0.073 4.247 4.320 0.000 0.000 0.277 67 K C 0.158 176.778 176.600 0.034 0.000 1.052 67 K CA 0.628 56.927 56.287 0.020 0.000 1.114 67 K CB -0.117 32.393 32.500 0.018 0.000 0.869 67 K HN 0.877 nan 8.250 nan 0.000 0.481 68 R N 2.866 123.390 120.500 0.042 0.000 2.979 68 R HA -0.140 4.200 4.340 0.000 0.000 0.272 68 R C -1.592 174.758 176.300 0.083 0.000 0.981 68 R CA 1.198 57.334 56.100 0.061 0.000 0.653 68 R CB -1.327 29.002 30.300 0.048 0.000 1.397 68 R HN 0.879 nan 8.270 nan 0.000 0.416 69 K N 1.907 122.365 120.400 0.097 0.000 2.142 69 K HA 0.073 4.393 4.320 0.000 0.000 0.290 69 K C -1.067 175.570 176.600 0.062 0.000 1.781 69 K CA -0.518 55.840 56.287 0.119 0.000 0.852 69 K CB 0.112 32.672 32.500 0.101 0.000 1.396 69 K HN 0.308 nan 8.250 nan 0.000 0.398 70 R N 1.653 122.183 120.500 0.049 0.000 2.700 70 R HA 0.375 4.715 4.340 0.000 0.000 0.377 70 R C -1.287 174.764 176.300 -0.415 0.000 1.130 70 R CA -0.086 55.906 56.100 -0.180 0.000 1.055 70 R CB 0.092 30.230 30.300 -0.270 0.000 1.387 70 R HN 0.170 nan 8.270 nan 0.000 0.580 71 F N -0.339 119.615 119.950 0.007 0.000 2.573 71 F HA 0.489 5.016 4.527 0.000 0.000 0.316 71 F C 0.242 176.042 175.800 0.000 0.000 1.148 71 F CA -0.844 57.142 58.000 -0.025 0.000 0.940 71 F CB 1.642 40.608 39.000 -0.056 0.000 1.214 71 F HN -0.253 nan 8.300 nan 0.000 0.448 72 R N 1.759 122.371 120.500 0.186 0.000 2.540 72 R HA 0.682 5.022 4.340 0.000 0.000 0.287 72 R C -1.105 175.217 176.300 0.037 0.000 0.980 72 R CA -1.157 55.016 56.100 0.123 0.000 0.966 72 R CB 1.910 32.264 30.300 0.090 0.000 1.106 72 R HN 0.337 nan 8.270 nan 0.000 0.480 73 V N 4.577 124.456 119.914 -0.059 0.000 2.397 73 V HA -0.012 4.108 4.120 0.000 0.000 0.262 73 V C 1.545 177.529 176.094 -0.184 0.000 1.047 73 V CA 0.233 62.375 62.300 -0.263 0.000 1.003 73 V CB 0.436 31.896 31.823 -0.605 0.000 1.037 73 V HN 0.774 nan 8.190 nan 0.000 0.480 74 L N 5.090 126.239 121.223 -0.122 0.000 2.044 74 L HA 0.119 4.459 4.340 0.000 0.000 0.205 74 L C 1.264 178.135 176.870 0.003 0.000 1.075 74 L CA 1.317 56.134 54.840 -0.037 0.000 0.747 74 L CB 0.059 42.104 42.059 -0.024 0.000 0.903 74 L HN 0.864 nan 8.230 nan 0.000 0.435 75 R N -1.523 118.964 120.500 -0.020 0.000 2.741 75 R HA 0.300 4.640 4.340 0.000 0.000 0.276 75 R C -1.777 174.596 176.300 0.121 0.000 1.028 75 R CA -0.858 55.300 56.100 0.097 0.000 0.865 75 R CB 0.839 31.177 30.300 0.064 0.000 1.268 75 R HN 0.010 nan 8.270 nan 0.000 0.475 76 L N 2.231 123.593 121.223 0.232 0.000 2.312 76 L HA 0.348 4.688 4.340 0.000 0.000 0.281 76 L C 0.112 177.036 176.870 0.090 0.000 1.070 76 L CA -0.466 54.501 54.840 0.211 0.000 0.805 76 L CB 1.781 43.964 42.059 0.206 0.000 1.174 76 L HN 0.665 nan 8.230 nan 0.000 0.434 77 V N 3.078 123.028 119.914 0.059 0.000 2.436 77 V HA 0.084 4.204 4.120 0.000 0.000 0.240 77 V C 0.035 176.145 176.094 0.028 0.000 1.040 77 V CA 0.963 63.281 62.300 0.030 0.000 1.052 77 V CB -0.267 31.563 31.823 0.011 0.000 0.707 77 V HN 0.933 nan 8.190 nan 0.000 0.469 78 E N -0.604 119.614 120.200 0.030 0.000 2.343 78 E HA 0.406 4.756 4.350 0.000 0.000 0.288 78 E C -0.828 175.788 176.600 0.026 0.000 0.907 78 E CA -0.257 56.156 56.400 0.023 0.000 0.792 78 E CB 1.497 31.206 29.700 0.015 0.000 1.275 78 E HN 0.034 nan 8.360 nan 0.000 0.402 79 S N 2.495 118.208 115.700 0.022 0.000 2.593 79 S HA 0.505 4.975 4.470 0.000 0.000 0.269 79 S C 0.811 175.419 174.600 0.014 0.000 1.334 79 S CA 0.629 58.841 58.200 0.020 0.000 1.015 79 S CB 0.328 63.533 63.200 0.008 0.000 0.912 79 S HN 1.256 nan 8.310 nan 0.000 0.541 80 G N 2.815 111.623 108.800 0.013 0.000 2.656 80 G HA2 -0.176 3.784 3.960 0.000 0.000 0.318 80 G HA3 -0.176 3.784 3.960 0.000 0.000 0.318 80 G C -0.152 174.753 174.900 0.010 0.000 0.077 80 G CA 0.831 45.937 45.100 0.010 0.000 1.197 80 G HN 1.193 nan 8.290 nan 0.000 0.570 81 R N 1.859 122.366 120.500 0.010 0.000 3.118 81 R HA 0.205 4.545 4.340 0.000 0.000 0.215 81 R C 0.925 177.232 176.300 0.012 0.000 1.651 81 R CA -0.890 55.216 56.100 0.011 0.000 1.020 81 R CB -0.372 29.934 30.300 0.010 0.000 1.526 81 R HN 0.242 nan 8.270 nan 0.000 0.485 82 M N 1.348 120.955 119.600 0.013 0.000 2.213 82 M HA -0.151 4.329 4.480 0.000 0.000 0.263 82 M C 1.543 177.856 176.300 0.022 0.000 1.062 82 M CA 1.784 57.094 55.300 0.017 0.000 1.105 82 M CB -1.044 31.566 32.600 0.017 0.000 1.385 82 M HN 0.695 nan 8.290 nan 0.000 0.417 83 D N 0.843 121.254 120.400 0.019 0.000 2.315 83 D HA -0.246 4.394 4.640 0.000 0.000 0.198 83 D C 1.767 178.083 176.300 0.027 0.000 1.010 83 D CA 1.578 55.590 54.000 0.020 0.000 0.911 83 D CB -0.744 40.066 40.800 0.016 0.000 0.897 83 D HN 0.390 nan 8.370 nan 0.000 0.455 84 L N 0.111 121.350 121.223 0.027 0.000 2.115 84 L HA -0.066 4.274 4.340 0.000 0.000 0.200 84 L C 3.035 179.939 176.870 0.057 0.000 1.094 84 L CA 0.457 55.318 54.840 0.035 0.000 0.769 84 L CB -0.741 41.330 42.059 0.019 0.000 0.931 84 L HN -0.156 nan 8.230 nan 0.000 0.455 85 V N 0.068 120.009 119.914 0.044 0.000 2.257 85 V HA -0.395 3.725 4.120 0.000 0.000 0.257 85 V C 2.594 178.759 176.094 0.119 0.000 1.077 85 V CA 2.049 64.394 62.300 0.075 0.000 1.063 85 V CB -0.727 31.122 31.823 0.043 0.000 0.664 85 V HN 0.469 nan 8.190 nan 0.000 0.450 86 E N 0.357 120.598 120.200 0.068 0.000 2.037 86 E HA -0.289 4.061 4.350 0.000 0.000 0.214 86 E C 2.103 178.734 176.600 0.051 0.000 1.041 86 E CA 2.101 58.531 56.400 0.050 0.000 0.872 86 E CB -0.459 29.260 29.700 0.032 0.000 0.785 86 E HN 0.683 nan 8.360 nan 0.000 0.476 87 K N -0.260 120.171 120.400 0.052 0.000 1.977 87 K HA -0.287 4.033 4.320 0.000 0.000 0.231 87 K C 2.134 178.757 176.600 0.038 0.000 1.040 87 K CA 2.092 58.404 56.287 0.042 0.000 1.029 87 K CB -0.955 31.578 32.500 0.054 0.000 0.737 87 K HN 0.128 nan 8.250 nan 0.000 0.446 88 Y N 1.611 121.890 120.300 -0.034 0.000 2.130 88 Y HA -0.393 4.157 4.550 0.000 0.000 0.245 88 Y C 1.977 177.824 175.900 -0.089 0.000 1.287 88 Y CA 2.273 60.337 58.100 -0.061 0.000 1.047 88 Y CB -0.843 37.586 38.460 -0.051 0.000 0.849 88 Y HN 0.129 nan 8.280 nan 0.000 0.517 89 L N -0.461 120.692 121.223 -0.116 0.000 1.971 89 L HA -0.300 4.040 4.340 0.000 0.000 0.215 89 L C 2.581 179.328 176.870 -0.204 0.000 1.072 89 L CA 2.081 56.804 54.840 -0.194 0.000 0.758 89 L CB -0.754 41.299 42.059 -0.010 0.000 0.889 89 L HN 0.370 nan 8.230 nan 0.000 0.433 90 I N -0.914 119.591 120.570 -0.108 0.000 2.118 90 I HA -0.375 3.795 4.170 0.000 0.000 0.241 90 I C 2.838 178.885 176.117 -0.116 0.000 1.070 90 I CA 1.419 62.671 61.300 -0.080 0.000 1.327 90 I CB -0.631 37.348 38.000 -0.035 0.000 1.034 90 I HN 0.311 nan 8.210 nan 0.000 0.405 91 R N 1.359 121.771 120.500 -0.146 0.000 2.132 91 R HA -0.272 4.068 4.340 0.000 0.000 0.233 91 R C 2.570 178.650 176.300 -0.366 0.000 1.125 91 R CA 2.382 58.394 56.100 -0.147 0.000 0.914 91 R CB -0.541 29.658 30.300 -0.168 0.000 0.845 91 R HN 0.267 nan 8.270 nan 0.000 0.431 92 R N 0.625 120.697 120.500 -0.714 0.000 2.178 92 R HA -0.294 4.046 4.340 0.000 0.000 0.257 92 R C 2.289 178.342 176.300 -0.411 0.000 1.163 92 R CA 2.465 58.029 56.100 -0.893 0.000 0.981 92 R CB -0.382 29.455 30.300 -0.771 0.000 0.878 92 R HN 0.521 nan 8.270 nan 0.000 0.454 93 Q N 0.004 119.670 119.800 -0.224 0.000 1.993 93 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 93 Q C 1.726 177.745 176.000 0.033 0.000 0.984 93 Q CA 1.906 57.665 55.803 -0.073 0.000 0.837 93 Q CB -0.071 28.631 28.738 -0.061 0.000 0.902 93 Q HN 0.444 nan 8.270 nan 0.000 0.423 94 N N -0.146 118.600 118.700 0.076 0.000 2.184 94 N HA -0.209 4.531 4.740 0.000 0.000 0.190 94 N C 1.511 177.133 175.510 0.187 0.000 1.011 94 N CA 1.214 54.336 53.050 0.120 0.000 0.867 94 N CB -0.533 38.029 38.487 0.124 0.000 0.993 94 N HN 0.367 nan 8.380 nan 0.000 0.433 95 Y N 1.169 121.440 120.300 -0.049 0.000 2.283 95 Y HA -0.124 4.426 4.550 0.000 0.000 0.285 95 Y C 1.918 177.798 175.900 -0.033 0.000 1.176 95 Y CA 0.633 58.707 58.100 -0.042 0.000 1.229 95 Y CB -0.664 37.764 38.460 -0.055 0.000 0.975 95 Y HN 0.165 nan 8.280 nan 0.000 0.537 96 Q N 1.369 121.251 119.800 0.137 0.000 2.800 96 Q HA 0.106 4.446 4.340 0.000 0.000 0.261 96 Q C -0.083 175.940 176.000 0.039 0.000 1.093 96 Q CA 0.597 56.439 55.803 0.065 0.000 0.943 96 Q CB -0.431 28.330 28.738 0.038 0.000 1.591 96 Q HN 0.636 nan 8.270 nan 0.000 0.429 97 S N -1.429 114.288 115.700 0.029 0.000 4.063 97 S HA -0.003 4.467 4.470 0.000 0.000 0.275 97 S C -0.224 174.366 174.600 -0.016 0.000 1.029 97 S CA -0.018 58.186 58.200 0.006 0.000 1.325 97 S CB -0.650 62.556 63.200 0.009 0.000 1.800 97 S HN 0.443 nan 8.310 nan 0.000 0.406 98 L N 0.960 122.168 121.223 -0.025 0.000 4.356 98 L HA -0.136 4.204 4.340 0.000 0.000 0.506 98 L C 0.773 177.615 176.870 -0.047 0.000 1.022 98 L CA 1.150 55.964 54.840 -0.043 0.000 0.782 98 L CB -3.303 38.713 42.059 -0.071 0.000 1.782 98 L HN 0.961 nan 8.230 nan 0.000 0.853 99 S N -2.098 113.584 115.700 -0.030 0.000 3.526 99 S HA 0.337 4.807 4.470 0.000 0.000 0.222 99 S C 1.230 175.819 174.600 -0.018 0.000 1.001 99 S CA 0.071 58.255 58.200 -0.026 0.000 0.831 99 S CB 0.400 63.589 63.200 -0.019 0.000 0.941 99 S HN 0.434 nan 8.310 nan 0.000 0.585 100 K N -0.511 119.882 120.400 -0.013 0.000 2.554 100 K HA 0.418 4.738 4.320 0.000 0.000 0.211 100 K C 1.192 177.787 176.600 -0.008 0.000 1.226 100 K CA -0.335 55.946 56.287 -0.010 0.000 1.025 100 K CB 0.863 33.359 32.500 -0.007 0.000 1.021 100 K HN 0.032 nan 8.250 nan 0.000 0.600 101 R N 0.339 120.834 120.500 -0.008 0.000 1.889 101 R HA 0.370 4.710 4.340 0.000 0.000 0.134 101 R C 0.085 176.381 176.300 -0.007 0.000 2.065 101 R CA 0.865 56.962 56.100 -0.005 0.000 1.705 101 R CB 0.370 30.669 30.300 -0.002 0.000 1.387 101 R HN 0.160 nan 8.270 nan 0.000 0.484 102 G N -0.367 108.429 108.800 -0.006 0.000 2.158 102 G HA2 0.241 4.201 3.960 0.000 0.000 0.238 102 G HA3 0.241 4.201 3.960 0.000 0.000 0.238 102 G C -0.603 174.296 174.900 -0.001 0.000 1.723 102 G CA -0.415 44.681 45.100 -0.006 0.000 0.911 102 G HN 0.465 nan 8.290 nan 0.000 0.741 103 G N 2.347 111.147 108.800 -0.000 0.000 2.367 103 G HA2 0.441 4.401 3.960 0.000 0.000 0.280 103 G HA3 0.441 4.401 3.960 0.000 0.000 0.280 103 G C 0.890 175.795 174.900 0.007 0.000 1.175 103 G CA -0.074 45.031 45.100 0.009 0.000 1.001 103 G HN 0.614 nan 8.290 nan 0.000 0.437 104 K N 1.032 121.437 120.400 0.008 0.000 2.679 104 K HA 0.223 4.543 4.320 0.000 0.000 0.316 104 K C 0.866 177.469 176.600 0.005 0.000 0.810 104 K CA 1.187 57.477 56.287 0.005 0.000 0.876 104 K CB -0.223 32.280 32.500 0.005 0.000 0.567 104 K HN 1.038 nan 8.250 nan 0.000 0.898 105 A N 0.000 122.823 122.820 0.004 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.002 19.000 0.003 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486