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 2c9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE HPKLVSSTPA EGSEGAAPAK IELHFSENLV TQFSGAKLVM TAMPGMEHSP DATA SEQUENCE MAVKAAVSGG GDPKTMVITP ASPLTAGTYK VDWRAVSSDT HPITGSVTFK DATA SEQUENCE VK 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.417 175.328 0.149 0.000 0.993 1 H CA 0.000 56.158 56.048 0.184 0.000 1.023 1 H CB 0.000 29.851 29.762 0.148 0.000 1.292 2 P HA 0.115 nan 4.420 nan 0.000 0.269 2 P C -0.319 177.133 177.300 0.255 0.000 1.215 2 P CA -0.188 63.017 63.100 0.175 0.000 0.780 2 P CB 1.376 33.125 31.700 0.081 0.000 0.898 3 K N 1.404 121.958 120.400 0.256 0.000 2.259 3 K HA 0.386 4.694 4.320 -0.019 0.000 0.249 3 K C -0.420 176.299 176.600 0.199 0.000 0.942 3 K CA -1.234 55.202 56.287 0.249 0.000 0.816 3 K CB 1.643 34.240 32.500 0.161 0.000 1.155 3 K HN 0.333 nan 8.250 nan 0.000 0.428 4 L N 3.332 124.584 121.223 0.048 0.000 2.456 4 L HA 0.021 4.349 4.340 -0.019 0.000 0.277 4 L C 0.759 177.503 176.870 -0.210 0.000 1.124 4 L CA 0.416 55.006 54.840 -0.417 0.000 0.880 4 L CB 0.525 42.279 42.059 -0.508 0.000 1.192 4 L HN 0.504 nan 8.230 nan 0.000 0.463 5 V N 3.106 122.882 119.914 -0.230 0.000 2.446 5 V HA 0.125 4.233 4.120 -0.019 0.000 0.244 5 V C 0.952 176.986 176.094 -0.100 0.000 1.039 5 V CA 1.299 63.536 62.300 -0.106 0.000 1.045 5 V CB -0.385 31.399 31.823 -0.066 0.000 0.681 5 V HN 0.958 nan 8.190 nan 0.000 0.459 6 S N -1.010 114.610 115.700 -0.135 0.000 2.661 6 S HA 0.680 5.138 4.470 -0.019 0.000 0.268 6 S C -0.764 173.772 174.600 -0.107 0.000 1.162 6 S CA -0.008 58.150 58.200 -0.070 0.000 0.817 6 S CB 2.123 65.321 63.200 -0.003 0.000 1.141 6 S HN 0.759 nan 8.310 nan 0.000 0.477 7 S N -0.461 115.200 115.700 -0.066 0.000 2.565 7 S HA 0.820 5.278 4.470 -0.019 0.000 0.269 7 S C -1.489 173.051 174.600 -0.099 0.000 1.153 7 S CA -0.736 57.363 58.200 -0.168 0.000 0.835 7 S CB 1.434 64.503 63.200 -0.220 0.000 1.122 7 S HN 1.202 nan 8.310 nan 0.000 0.462 8 T N 2.177 116.637 114.554 -0.157 0.000 2.890 8 T HA 0.598 4.936 4.350 -0.019 0.000 0.295 8 T C -3.098 171.443 174.700 -0.265 0.000 0.993 8 T CA -1.202 60.809 62.100 -0.148 0.000 0.979 8 T CB 1.365 70.196 68.868 -0.061 0.000 0.967 8 T HN 0.444 nan 8.240 nan 0.000 0.441 9 P HA 0.286 nan 4.420 nan 0.000 0.266 9 P C -0.434 176.744 177.300 -0.203 0.000 1.193 9 P CA -0.226 62.663 63.100 -0.353 0.000 0.770 9 P CB 0.356 31.630 31.700 -0.710 0.000 0.836 10 A N 2.008 124.774 122.820 -0.090 0.000 2.351 10 A HA 0.252 4.560 4.320 -0.019 0.000 0.257 10 A C 0.344 177.950 177.584 0.037 0.000 1.087 10 A CA -0.262 51.758 52.037 -0.027 0.000 0.798 10 A CB -0.202 18.791 19.000 -0.011 0.000 1.033 10 A HN 0.512 nan 8.150 nan 0.000 0.488 11 E N 0.582 120.816 120.200 0.056 0.000 2.558 11 E HA 0.313 4.651 4.350 -0.019 0.000 0.255 11 E C 1.252 177.909 176.600 0.095 0.000 0.968 11 E CA 1.642 58.102 56.400 0.101 0.000 0.939 11 E CB -0.271 29.479 29.700 0.084 0.000 0.921 11 E HN 1.709 nan 8.360 nan 0.000 0.477 12 G N 3.357 112.230 108.800 0.122 0.000 2.168 12 G HA2 -0.333 3.615 3.960 -0.019 0.000 0.263 12 G HA3 -0.333 3.615 3.960 -0.019 0.000 0.263 12 G C 0.250 175.209 174.900 0.099 0.000 0.977 12 G CA 0.621 45.779 45.100 0.097 0.000 0.659 12 G HN 1.124 nan 8.290 nan 0.000 0.533 13 S N -0.286 115.485 115.700 0.120 0.000 2.572 13 S HA 0.546 5.005 4.470 -0.019 0.000 0.279 13 S C -0.106 174.579 174.600 0.140 0.000 1.341 13 S CA 0.185 58.446 58.200 0.101 0.000 1.043 13 S CB 1.535 64.772 63.200 0.062 0.000 0.887 13 S HN 0.493 nan 8.310 nan 0.000 0.516 14 E N 1.216 121.477 120.200 0.102 0.000 2.244 14 E HA 0.640 4.978 4.350 -0.019 0.000 0.260 14 E C 0.154 176.805 176.600 0.085 0.000 0.884 14 E CA -0.877 55.588 56.400 0.109 0.000 0.777 14 E CB 1.810 31.556 29.700 0.076 0.000 1.197 14 E HN 0.883 nan 8.360 nan 0.000 0.416 15 G N 1.402 110.263 108.800 0.101 0.000 2.529 15 G HA2 0.544 4.493 3.960 -0.019 0.000 0.238 15 G HA3 0.544 4.493 3.960 -0.019 0.000 0.238 15 G C -1.114 173.829 174.900 0.073 0.000 1.207 15 G CA -0.193 44.947 45.100 0.067 0.000 0.928 15 G HN 0.565 nan 8.290 nan 0.000 0.495 16 A N -0.391 122.455 122.820 0.043 0.000 2.448 16 A HA 0.640 4.948 4.320 -0.019 0.000 0.239 16 A C 0.983 178.591 177.584 0.039 0.000 1.080 16 A CA 0.851 52.909 52.037 0.035 0.000 0.779 16 A CB -0.165 18.842 19.000 0.012 0.000 1.026 16 A HN 2.240 nan 8.150 nan 0.000 0.499 17 A N 3.020 125.862 122.820 0.037 0.000 2.491 17 A HA 0.518 4.826 4.320 -0.019 0.000 0.261 17 A C -1.790 175.783 177.584 -0.019 0.000 1.101 17 A CA -0.952 51.100 52.037 0.025 0.000 0.772 17 A CB -0.614 18.398 19.000 0.021 0.000 1.043 17 A HN 0.682 nan 8.150 nan 0.000 0.501 18 P HA 0.328 nan 4.420 nan 0.000 0.280 18 P C 0.534 177.791 177.300 -0.072 0.000 1.244 18 P CA 0.032 63.074 63.100 -0.098 0.000 0.784 18 P CB 1.619 33.196 31.700 -0.205 0.000 0.913 19 A N 4.220 127.005 122.820 -0.058 0.000 1.968 19 A HA -0.044 4.264 4.320 -0.019 0.000 0.217 19 A C 0.902 178.457 177.584 -0.047 0.000 1.169 19 A CA 1.245 53.257 52.037 -0.043 0.000 0.638 19 A CB -0.455 18.526 19.000 -0.032 0.000 0.812 19 A HN 0.722 nan 8.150 nan 0.000 0.446 20 K N -1.656 118.704 120.400 -0.066 0.000 2.536 20 K HA 0.724 5.032 4.320 -0.019 0.000 0.269 20 K C -1.635 174.899 176.600 -0.110 0.000 0.965 20 K CA -0.767 55.480 56.287 -0.067 0.000 0.860 20 K CB 1.375 33.846 32.500 -0.049 0.000 1.423 20 K HN -0.008 nan 8.250 nan 0.000 0.438 21 I N 1.633 122.137 120.570 -0.110 0.000 2.406 21 I HA 0.245 4.403 4.170 -0.019 0.000 0.290 21 I C -0.598 175.425 176.117 -0.157 0.000 0.999 21 I CA -0.576 60.624 61.300 -0.165 0.000 1.124 21 I CB 1.874 39.794 38.000 -0.133 0.000 1.289 21 I HN 0.522 nan 8.210 nan 0.000 0.441 22 E N 7.328 127.393 120.200 -0.225 0.000 2.158 22 E HA 0.541 4.880 4.350 -0.019 0.000 0.271 22 E C -1.182 175.084 176.600 -0.556 0.000 0.911 22 E CA -0.714 55.483 56.400 -0.338 0.000 0.767 22 E CB 2.472 31.987 29.700 -0.309 0.000 1.120 22 E HN 0.440 nan 8.360 nan 0.000 0.405 23 L N 4.036 124.928 121.223 -0.551 0.000 2.305 23 L HA 0.391 4.719 4.340 -0.019 0.000 0.284 23 L C -0.311 176.081 176.870 -0.796 0.000 1.013 23 L CA -0.819 53.612 54.840 -0.680 0.000 0.819 23 L CB 0.904 42.675 42.059 -0.479 0.000 1.227 23 L HN 0.405 nan 8.230 nan 0.000 0.417 24 H N 3.906 122.633 119.070 -0.571 0.000 2.511 24 H HA 0.459 5.003 4.556 -0.020 0.000 0.328 24 H C -0.791 174.172 175.328 -0.609 0.000 1.044 24 H CA -0.418 55.391 56.048 -0.398 0.000 1.212 24 H CB 1.461 31.083 29.762 -0.234 0.000 1.428 24 H HN 0.312 nan 8.280 nan 0.000 0.483 25 F N 0.260 120.183 119.950 -0.045 0.000 2.509 25 F HA 0.128 4.643 4.527 -0.019 0.000 0.334 25 F C 1.795 177.578 175.800 -0.027 0.000 1.060 25 F CA -0.731 57.218 58.000 -0.085 0.000 0.997 25 F CB 1.277 40.199 39.000 -0.129 0.000 1.271 25 F HN 0.451 nan 8.300 nan 0.000 0.488 26 S N -1.628 114.184 115.700 0.186 0.000 2.496 26 S HA 0.149 4.607 4.470 -0.019 0.000 0.224 26 S C 0.027 174.686 174.600 0.099 0.000 0.996 26 S CA 0.250 58.515 58.200 0.109 0.000 0.927 26 S CB -0.481 62.779 63.200 0.099 0.000 0.774 26 S HN 0.661 nan 8.310 nan 0.000 0.524 27 E N 0.899 121.170 120.200 0.119 0.000 2.343 27 E HA 0.397 4.735 4.350 -0.019 0.000 0.270 27 E C -1.419 175.219 176.600 0.063 0.000 0.895 27 E CA -1.151 55.293 56.400 0.074 0.000 0.767 27 E CB 0.751 30.486 29.700 0.058 0.000 1.248 27 E HN 0.046 nan 8.360 nan 0.000 0.440 28 N N 1.509 120.232 118.700 0.039 0.000 2.454 28 N HA 0.070 4.798 4.740 -0.019 0.000 0.260 28 N C -0.601 174.912 175.510 0.004 0.000 1.218 28 N CA 0.375 53.441 53.050 0.027 0.000 0.904 28 N CB 0.261 38.760 38.487 0.019 0.000 1.065 28 N HN 0.314 nan 8.380 nan 0.000 0.462 29 L N 1.329 122.546 121.223 -0.009 0.000 2.350 29 L HA 0.330 4.658 4.340 -0.019 0.000 0.275 29 L C 0.158 177.017 176.870 -0.019 0.000 1.099 29 L CA -0.999 53.813 54.840 -0.046 0.000 0.808 29 L CB 0.865 42.870 42.059 -0.090 0.000 1.149 29 L HN 0.105 nan 8.230 nan 0.000 0.442 30 V N 2.139 122.055 119.914 0.003 0.000 2.368 30 V HA 0.039 4.148 4.120 -0.019 0.000 0.266 30 V C 1.117 177.180 176.094 -0.051 0.000 1.045 30 V CA -0.054 62.252 62.300 0.010 0.000 0.899 30 V CB 0.887 32.786 31.823 0.127 0.000 1.006 30 V HN 0.925 nan 8.190 nan 0.000 0.470 31 T N 3.306 117.802 114.554 -0.097 0.000 2.833 31 T HA -0.166 4.172 4.350 -0.019 0.000 0.269 31 T C 1.896 176.491 174.700 -0.175 0.000 1.054 31 T CA 1.391 63.429 62.100 -0.104 0.000 1.135 31 T CB -0.129 68.688 68.868 -0.085 0.000 0.869 31 T HN 0.824 nan 8.240 nan 0.000 0.466 32 Q N 0.627 120.212 119.800 -0.358 0.000 2.226 32 Q HA -0.030 4.299 4.340 -0.019 0.000 0.204 32 Q C 1.432 177.146 176.000 -0.478 0.000 0.975 32 Q CA 1.369 56.864 55.803 -0.512 0.000 0.866 32 Q CB -0.750 27.516 28.738 -0.786 0.000 0.915 32 Q HN 0.629 nan 8.270 nan 0.000 0.440 33 F N 0.732 120.671 119.950 -0.019 0.000 2.720 33 F HA 0.252 4.767 4.527 -0.020 0.000 0.301 33 F C 0.689 176.477 175.800 -0.020 0.000 1.103 33 F CA -0.556 57.432 58.000 -0.019 0.000 1.291 33 F CB 0.751 39.735 39.000 -0.026 0.000 1.086 33 F HN -0.201 nan 8.300 nan 0.000 0.592 34 S N 0.334 116.089 115.700 0.091 0.000 2.508 34 S HA 0.718 5.176 4.470 -0.019 0.000 0.284 34 S C 0.288 174.920 174.600 0.053 0.000 1.192 34 S CA -0.518 57.712 58.200 0.048 0.000 1.070 34 S CB 1.466 64.644 63.200 -0.035 0.000 1.004 34 S HN 0.310 nan 8.310 nan 0.000 0.493 35 G N 0.404 109.256 108.800 0.087 0.000 2.687 35 G HA2 0.812 4.760 3.960 -0.019 0.000 0.291 35 G HA3 0.812 4.760 3.960 -0.019 0.000 0.291 35 G C -1.799 173.189 174.900 0.147 0.000 1.420 35 G CA -0.490 44.667 45.100 0.094 0.000 0.796 35 G HN 0.984 nan 8.290 nan 0.000 0.485 36 A N -0.077 122.823 122.820 0.133 0.000 2.604 36 A HA 0.816 5.124 4.320 -0.019 0.000 0.295 36 A C -0.955 176.703 177.584 0.122 0.000 1.067 36 A CA -0.711 51.428 52.037 0.170 0.000 0.683 36 A CB 1.734 20.858 19.000 0.206 0.000 1.281 36 A HN 1.144 nan 8.150 nan 0.000 0.407 37 K N 0.964 121.436 120.400 0.120 0.000 2.324 37 K HA 0.782 5.090 4.320 -0.019 0.000 0.253 37 K C -1.573 175.097 176.600 0.118 0.000 0.932 37 K CA -0.736 55.609 56.287 0.096 0.000 0.799 37 K CB 2.199 34.740 32.500 0.069 0.000 1.154 37 K HN 0.545 nan 8.250 nan 0.000 0.425 38 L N 3.449 124.743 121.223 0.118 0.000 2.296 38 L HA 0.460 4.788 4.340 -0.019 0.000 0.286 38 L C -0.951 176.004 176.870 0.141 0.000 1.023 38 L CA -0.448 54.480 54.840 0.148 0.000 0.812 38 L CB 1.688 43.837 42.059 0.150 0.000 1.223 38 L HN 0.646 nan 8.230 nan 0.000 0.421 39 V N 2.830 122.828 119.914 0.140 0.000 2.914 39 V HA 0.622 4.730 4.120 -0.019 0.000 0.314 39 V C -0.382 175.762 176.094 0.084 0.000 1.084 39 V CA -0.892 61.471 62.300 0.104 0.000 0.963 39 V CB 1.878 33.731 31.823 0.050 0.000 1.025 39 V HN 0.926 nan 8.190 nan 0.000 0.432 40 M N 3.515 123.122 119.600 0.011 0.000 2.238 40 M HA 0.438 4.906 4.480 -0.019 0.000 0.350 40 M C 0.737 176.904 176.300 -0.221 0.000 1.138 40 M CA -0.020 55.109 55.300 -0.284 0.000 1.040 40 M CB 1.988 34.436 32.600 -0.253 0.000 1.639 40 M HN 1.095 nan 8.290 nan 0.000 0.451 41 T N 0.734 115.028 114.554 -0.433 0.000 3.010 41 T HA 0.642 4.980 4.350 -0.019 0.000 0.257 41 T C 0.068 174.332 174.700 -0.727 0.000 1.020 41 T CA 0.096 61.933 62.100 -0.439 0.000 0.938 41 T CB 0.235 68.948 68.868 -0.257 0.000 1.049 41 T HN 0.696 nan 8.240 nan 0.000 0.522 42 A N 1.813 124.131 122.820 -0.836 0.000 2.594 42 A HA 0.690 4.998 4.320 -0.019 0.000 0.296 42 A C -0.667 176.667 177.584 -0.416 0.000 1.061 42 A CA -1.227 50.405 52.037 -0.676 0.000 0.689 42 A CB 1.084 19.874 19.000 -0.350 0.000 1.280 42 A HN 0.545 nan 8.150 nan 0.000 0.406 43 M N 0.430 119.935 119.600 -0.159 0.000 2.471 43 M HA 0.712 5.180 4.480 -0.019 0.000 0.309 43 M C -2.605 173.668 176.300 -0.046 0.000 1.186 43 M CA -1.996 53.284 55.300 -0.034 0.000 1.008 43 M CB 0.537 33.178 32.600 0.069 0.000 1.551 43 M HN 0.252 nan 8.290 nan 0.000 0.477 44 P HA 0.133 nan 4.420 nan 0.000 0.262 44 P C 0.709 178.004 177.300 -0.009 0.000 1.199 44 P CA 1.314 64.406 63.100 -0.014 0.000 0.763 44 P CB 0.351 32.053 31.700 0.004 0.000 0.790 45 G N 2.554 111.344 108.800 -0.016 0.000 2.217 45 G HA2 -0.262 3.687 3.960 -0.019 0.000 0.246 45 G HA3 -0.262 3.687 3.960 -0.019 0.000 0.246 45 G C -0.027 174.867 174.900 -0.011 0.000 0.990 45 G CA 0.202 45.296 45.100 -0.010 0.000 0.627 45 G HN 0.615 nan 8.290 nan 0.000 0.522 46 M N 1.212 120.802 119.600 -0.016 0.000 2.234 46 M HA 0.437 4.905 4.480 -0.019 0.000 0.267 46 M C -0.962 175.315 176.300 -0.039 0.000 1.022 46 M CA -0.526 54.769 55.300 -0.008 0.000 0.993 46 M CB 1.270 33.885 32.600 0.025 0.000 1.836 46 M HN 0.165 nan 8.290 nan 0.000 0.479 47 E N 3.206 123.367 120.200 -0.065 0.000 2.383 47 E HA 0.287 4.625 4.350 -0.019 0.000 0.264 47 E C -1.115 175.454 176.600 -0.052 0.000 1.050 47 E CA 0.233 56.552 56.400 -0.135 0.000 0.896 47 E CB 0.644 30.281 29.700 -0.105 0.000 0.982 47 E HN 0.691 nan 8.360 nan 0.000 0.424 48 H N -2.180 116.850 119.070 -0.067 0.000 3.008 48 H HA 0.369 4.922 4.556 -0.006 0.000 0.354 48 H C -0.900 174.394 175.328 -0.057 0.000 1.252 48 H CA -1.107 54.907 56.048 -0.057 0.000 1.117 48 H CB 0.428 30.156 29.762 -0.057 0.000 1.857 48 H HN 0.211 nan 8.280 nan 0.000 0.547 49 S N 2.314 118.112 115.700 0.163 0.000 2.561 49 S HA 0.072 4.530 4.470 -0.019 0.000 0.294 49 S C -2.278 172.420 174.600 0.163 0.000 1.294 49 S CA -0.413 57.845 58.200 0.097 0.000 1.055 49 S CB -0.291 62.940 63.200 0.052 0.000 0.819 49 S HN 0.561 nan 8.310 nan 0.000 0.503 50 P HA 0.092 nan 4.420 nan 0.000 0.263 50 P C -0.580 176.767 177.300 0.079 0.000 1.195 50 P CA 0.315 63.452 63.100 0.061 0.000 0.762 50 P CB 0.288 31.997 31.700 0.015 0.000 0.799 51 M N 3.426 123.088 119.600 0.104 0.000 2.125 51 M HA 0.549 5.018 4.480 -0.019 0.000 0.321 51 M C -0.589 175.750 176.300 0.066 0.000 0.983 51 M CA -0.772 54.563 55.300 0.059 0.000 0.934 51 M CB 1.341 33.948 32.600 0.013 0.000 1.542 51 M HN 0.299 nan 8.290 nan 0.000 0.424 52 A N 4.886 127.737 122.820 0.051 0.000 2.454 52 A HA 0.510 4.818 4.320 -0.019 0.000 0.260 52 A C -0.584 177.043 177.584 0.072 0.000 1.106 52 A CA -0.391 51.683 52.037 0.062 0.000 0.780 52 A CB 0.078 19.106 19.000 0.046 0.000 1.044 52 A HN 0.671 nan 8.150 nan 0.000 0.498 53 V N 3.924 123.897 119.914 0.099 0.000 2.427 53 V HA 0.223 4.331 4.120 -0.019 0.000 0.286 53 V C 0.662 176.803 176.094 0.078 0.000 1.034 53 V CA -0.746 61.617 62.300 0.105 0.000 0.893 53 V CB 1.498 33.419 31.823 0.164 0.000 0.982 53 V HN 0.972 nan 8.190 nan 0.000 0.452 54 K N 3.331 123.767 120.400 0.059 0.000 2.451 54 K HA 0.527 4.836 4.320 -0.019 0.000 0.280 54 K C -0.275 176.352 176.600 0.045 0.000 1.020 54 K CA 0.227 56.542 56.287 0.046 0.000 1.008 54 K CB 0.455 32.976 32.500 0.035 0.000 0.917 54 K HN 0.926 nan 8.250 nan 0.000 0.478 55 A N 2.632 125.477 122.820 0.043 0.000 2.604 55 A HA 0.690 4.998 4.320 -0.019 0.000 0.295 55 A C -1.730 175.875 177.584 0.034 0.000 1.067 55 A CA -0.662 51.399 52.037 0.040 0.000 0.683 55 A CB 1.585 20.617 19.000 0.053 0.000 1.281 55 A HN 0.761 nan 8.150 nan 0.000 0.407 56 A N 0.104 122.940 122.820 0.027 0.000 2.340 56 A HA 0.796 5.105 4.320 -0.019 0.000 0.331 56 A C -0.756 176.843 177.584 0.024 0.000 1.140 56 A CA -0.533 51.518 52.037 0.022 0.000 0.801 56 A CB 1.410 20.418 19.000 0.014 0.000 1.234 56 A HN 2.112 nan 8.150 nan 0.000 0.469 57 V N 2.273 122.202 119.914 0.025 0.000 2.540 57 V HA 0.836 4.944 4.120 -0.019 0.000 0.302 57 V C -0.164 175.939 176.094 0.015 0.000 1.035 57 V CA 0.576 62.893 62.300 0.029 0.000 0.873 57 V CB 1.720 33.571 31.823 0.046 0.000 0.992 57 V HN 1.683 nan 8.190 nan 0.000 0.428 58 S N 4.106 119.813 115.700 0.011 0.000 2.752 58 S HA 0.810 5.269 4.470 -0.019 0.000 0.284 58 S C -0.105 174.497 174.600 0.004 0.000 1.189 58 S CA -0.324 57.877 58.200 0.002 0.000 0.835 58 S CB 1.161 64.360 63.200 -0.002 0.000 1.192 58 S HN 1.396 nan 8.310 nan 0.000 0.506 59 G N -0.757 108.042 108.800 -0.001 0.000 2.448 59 G HA2 0.575 4.524 3.960 -0.019 0.000 0.285 59 G HA3 0.575 4.524 3.960 -0.019 0.000 0.285 59 G C 0.344 175.249 174.900 0.008 0.000 1.176 59 G CA -0.233 44.870 45.100 0.005 0.000 0.852 59 G HN 0.973 nan 8.290 nan 0.000 0.530 60 G N -0.261 108.550 108.800 0.018 0.000 2.695 60 G HA2 0.442 4.390 3.960 -0.019 0.000 0.213 60 G HA3 0.442 4.390 3.960 -0.019 0.000 0.213 60 G C 1.249 176.162 174.900 0.020 0.000 1.406 60 G CA 0.272 45.384 45.100 0.020 0.000 1.049 60 G HN 0.929 nan 8.290 nan 0.000 0.573 61 G N -1.134 107.681 108.800 0.024 0.000 2.484 61 G HA2 0.109 4.058 3.960 -0.019 0.000 0.218 61 G HA3 0.109 4.058 3.960 -0.019 0.000 0.218 61 G C 0.281 175.191 174.900 0.017 0.000 1.130 61 G CA 1.114 46.223 45.100 0.015 0.000 0.784 61 G HN 0.613 nan 8.290 nan 0.000 0.543 62 D N -1.102 119.316 120.400 0.030 0.000 2.362 62 D HA 0.398 5.026 4.640 -0.019 0.000 0.247 62 D C -1.806 174.519 176.300 0.041 0.000 1.050 62 D CA -2.467 51.552 54.000 0.031 0.000 0.839 62 D CB 2.260 43.081 40.800 0.035 0.000 1.283 62 D HN -0.167 nan 8.370 nan 0.000 0.477 63 P HA -0.059 nan 4.420 nan 0.000 0.225 63 P C 0.426 177.758 177.300 0.054 0.000 1.148 63 P CA 1.010 64.129 63.100 0.031 0.000 0.779 63 P CB 0.203 31.915 31.700 0.020 0.000 0.780 64 K N -1.512 118.936 120.400 0.079 0.000 2.444 64 K HA 0.106 4.414 4.320 -0.019 0.000 0.193 64 K C 0.203 176.927 176.600 0.207 0.000 1.024 64 K CA 0.496 56.863 56.287 0.133 0.000 1.077 64 K CB 0.039 32.608 32.500 0.114 0.000 0.833 64 K HN 0.125 nan 8.250 nan 0.000 0.517 65 T N 1.150 115.799 114.554 0.157 0.000 2.823 65 T HA 0.365 4.704 4.350 -0.019 0.000 0.279 65 T C -0.580 174.173 174.700 0.089 0.000 0.998 65 T CA -0.493 61.691 62.100 0.139 0.000 0.994 65 T CB 1.793 70.753 68.868 0.153 0.000 0.960 65 T HN -0.010 nan 8.240 nan 0.000 0.448 66 M N 3.430 123.075 119.600 0.075 0.000 2.294 66 M HA 0.533 5.001 4.480 -0.019 0.000 0.335 66 M C -1.446 174.848 176.300 -0.009 0.000 1.079 66 M CA -0.810 54.526 55.300 0.060 0.000 0.982 66 M CB 1.360 34.046 32.600 0.143 0.000 1.651 66 M HN 0.327 nan 8.290 nan 0.000 0.437 67 V N 5.726 125.637 119.914 -0.005 0.000 2.417 67 V HA 0.461 4.570 4.120 -0.019 0.000 0.291 67 V C -0.598 175.495 176.094 -0.003 0.000 1.024 67 V CA -0.696 61.589 62.300 -0.024 0.000 0.861 67 V CB 1.711 33.522 31.823 -0.020 0.000 0.985 67 V HN 0.677 nan 8.190 nan 0.000 0.436 68 I N 3.654 124.220 120.570 -0.007 0.000 2.339 68 I HA 0.417 4.575 4.170 -0.019 0.000 0.290 68 I C 0.410 176.528 176.117 0.001 0.000 0.994 68 I CA 0.261 61.572 61.300 0.017 0.000 1.191 68 I CB 1.836 39.865 38.000 0.048 0.000 1.343 68 I HN 0.527 nan 8.210 nan 0.000 0.458 69 T N 7.662 122.220 114.554 0.007 0.000 2.874 69 T HA 0.380 4.719 4.350 -0.019 0.000 0.321 69 T C -2.478 172.226 174.700 0.007 0.000 1.075 69 T CA -1.385 60.714 62.100 -0.002 0.000 0.966 69 T CB 0.789 69.656 68.868 -0.003 0.000 1.001 69 T HN 0.199 nan 8.240 nan 0.000 0.476 70 P HA 0.155 nan 4.420 nan 0.000 0.266 70 P C 0.506 177.811 177.300 0.009 0.000 1.195 70 P CA -0.165 62.941 63.100 0.009 0.000 0.768 70 P CB 0.530 32.224 31.700 -0.010 0.000 0.838 71 A N 2.275 125.105 122.820 0.017 0.000 2.121 71 A HA 0.063 4.371 4.320 -0.019 0.000 0.218 71 A C 0.844 178.436 177.584 0.013 0.000 1.154 71 A CA 1.478 53.524 52.037 0.015 0.000 0.679 71 A CB -0.612 18.399 19.000 0.019 0.000 0.795 71 A HN 0.645 nan 8.150 nan 0.000 0.458 72 S N -2.208 113.500 115.700 0.014 0.000 2.638 72 S HA 0.642 5.100 4.470 -0.019 0.000 0.274 72 S C -3.456 171.151 174.600 0.011 0.000 1.157 72 S CA -1.538 56.671 58.200 0.016 0.000 0.826 72 S CB 0.919 64.134 63.200 0.025 0.000 1.139 72 S HN -0.051 nan 8.310 nan 0.000 0.474 73 P HA 0.345 nan 4.420 nan 0.000 0.271 73 P C -0.919 176.392 177.300 0.018 0.000 1.216 73 P CA -0.350 62.756 63.100 0.010 0.000 0.771 73 P CB 0.179 31.889 31.700 0.017 0.000 0.864 74 L N 2.614 123.829 121.223 -0.013 0.000 2.360 74 L HA 0.226 4.554 4.340 -0.019 0.000 0.276 74 L C 1.490 178.413 176.870 0.089 0.000 1.121 74 L CA -0.386 54.444 54.840 -0.017 0.000 0.845 74 L CB 0.339 42.218 42.059 -0.300 0.000 1.143 74 L HN 0.469 nan 8.230 nan 0.000 0.452 75 T N 0.776 115.444 114.554 0.190 0.000 2.754 75 T HA 0.504 4.843 4.350 -0.019 0.000 0.286 75 T C 0.479 175.319 174.700 0.233 0.000 0.997 75 T CA -0.635 61.566 62.100 0.169 0.000 0.982 75 T CB 1.142 70.094 68.868 0.139 0.000 1.027 75 T HN 0.667 nan 8.240 nan 0.000 0.529 76 A N 0.419 123.331 122.820 0.152 0.000 2.531 76 A HA 0.609 4.918 4.320 -0.019 0.000 0.236 76 A C 1.048 178.698 177.584 0.110 0.000 1.062 76 A CA 0.377 52.495 52.037 0.136 0.000 0.760 76 A CB -1.109 17.938 19.000 0.078 0.000 0.995 76 A HN 1.998 nan 8.150 nan 0.000 0.501 77 G N 0.169 109.018 108.800 0.082 0.000 2.339 77 G HA2 0.440 4.389 3.960 -0.019 0.000 0.275 77 G HA3 0.440 4.389 3.960 -0.019 0.000 0.275 77 G C -0.696 174.108 174.900 -0.159 0.000 1.323 77 G CA -0.119 44.927 45.100 -0.091 0.000 0.927 77 G HN 1.075 nan 8.290 nan 0.000 0.486 78 T N 0.493 114.812 114.554 -0.392 0.000 2.823 78 T HA 0.715 5.054 4.350 -0.019 0.000 0.279 78 T C -1.339 172.937 174.700 -0.707 0.000 0.998 78 T CA -0.027 61.843 62.100 -0.383 0.000 0.994 78 T CB 1.262 69.965 68.868 -0.275 0.000 0.960 78 T HN 0.440 nan 8.240 nan 0.000 0.448 79 Y N 1.416 121.413 120.300 -0.506 0.000 2.536 79 Y HA 0.599 5.140 4.550 -0.015 0.000 0.347 79 Y C 0.212 175.848 175.900 -0.439 0.000 1.000 79 Y CA -1.284 56.497 58.100 -0.532 0.000 1.051 79 Y CB 1.874 39.858 38.460 -0.794 0.000 1.259 79 Y HN 0.520 nan 8.280 nan 0.000 0.468 80 K N 0.225 120.595 120.400 -0.051 0.000 2.427 80 K HA 0.813 5.121 4.320 -0.019 0.000 0.252 80 K C -2.039 174.648 176.600 0.144 0.000 0.931 80 K CA -0.894 55.419 56.287 0.043 0.000 0.793 80 K CB 2.149 34.659 32.500 0.017 0.000 1.211 80 K HN 0.408 nan 8.250 nan 0.000 0.426 81 V N 3.044 123.098 119.914 0.233 0.000 2.311 81 V HA 0.146 4.254 4.120 -0.019 0.000 0.275 81 V C -0.856 175.393 176.094 0.257 0.000 1.022 81 V CA -0.732 61.727 62.300 0.266 0.000 0.830 81 V CB 1.023 33.043 31.823 0.328 0.000 1.012 81 V HN 0.779 nan 8.190 nan 0.000 0.452 82 D N 6.184 126.677 120.400 0.154 0.000 2.316 82 D HA 0.243 4.872 4.640 -0.019 0.000 0.245 82 D C -0.181 176.190 176.300 0.119 0.000 1.171 82 D CA 0.007 54.031 54.000 0.040 0.000 0.856 82 D CB 0.936 41.734 40.800 -0.004 0.000 1.090 82 D HN 0.654 nan 8.370 nan 0.000 0.476 83 W N 1.719 123.076 121.300 0.095 0.000 2.639 83 W HA 0.601 5.248 4.660 -0.023 0.000 0.347 83 W C -0.488 176.071 176.519 0.066 0.000 1.067 83 W CA -1.168 56.241 57.345 0.107 0.000 1.218 83 W CB 1.397 30.978 29.460 0.201 0.000 1.393 83 W HN 0.131 nan 8.180 nan 0.000 0.557 84 R N 1.863 122.576 120.500 0.356 0.000 2.476 84 R HA 0.614 4.943 4.340 -0.019 0.000 0.305 84 R C -1.350 175.077 176.300 0.213 0.000 0.965 84 R CA -0.386 55.851 56.100 0.228 0.000 0.867 84 R CB 1.576 31.929 30.300 0.088 0.000 1.176 84 R HN 0.670 nan 8.270 nan 0.000 0.447 85 A N 3.894 126.821 122.820 0.177 0.000 2.331 85 A HA 0.647 4.955 4.320 -0.019 0.000 0.320 85 A C -1.155 176.376 177.584 -0.088 0.000 1.138 85 A CA -0.602 51.318 52.037 -0.195 0.000 0.790 85 A CB 1.709 20.272 19.000 -0.728 0.000 1.206 85 A HN 0.436 nan 8.150 nan 0.000 0.470 86 V N 2.512 122.379 119.914 -0.080 0.000 2.525 86 V HA 0.564 4.673 4.120 -0.019 0.000 0.299 86 V C 0.427 176.510 176.094 -0.018 0.000 1.034 86 V CA -0.198 62.089 62.300 -0.021 0.000 0.863 86 V CB 1.441 33.300 31.823 0.061 0.000 0.999 86 V HN 1.172 nan 8.190 nan 0.000 0.423 87 S N 2.712 118.391 115.700 -0.036 0.000 2.718 87 S HA 0.331 4.789 4.470 -0.019 0.000 0.292 87 S C 1.511 176.099 174.600 -0.019 0.000 1.125 87 S CA 0.185 58.373 58.200 -0.022 0.000 1.013 87 S CB 1.318 64.507 63.200 -0.019 0.000 1.192 87 S HN 1.148 nan 8.310 nan 0.000 0.535 88 S N 0.139 115.829 115.700 -0.016 0.000 2.469 88 S HA -0.151 4.307 4.470 -0.019 0.000 0.238 88 S C 1.070 175.624 174.600 -0.075 0.000 0.998 88 S CA 1.246 59.434 58.200 -0.020 0.000 0.957 88 S CB -1.094 62.101 63.200 -0.007 0.000 0.764 88 S HN 0.874 nan 8.310 nan 0.000 0.514 89 D N 1.067 121.386 120.400 -0.135 0.000 2.355 89 D HA -0.022 4.607 4.640 -0.019 0.000 0.218 89 D C 1.313 177.316 176.300 -0.494 0.000 1.004 89 D CA 1.113 54.940 54.000 -0.288 0.000 0.880 89 D CB -0.841 39.779 40.800 -0.300 0.000 0.911 89 D HN 0.637 nan 8.370 nan 0.000 0.528 90 T N -4.137 110.237 114.554 -0.301 0.000 6.412 90 T HA -0.302 4.037 4.350 -0.019 0.000 0.279 90 T C -0.159 174.435 174.700 -0.176 0.000 2.177 90 T CA 1.072 63.025 62.100 -0.245 0.000 3.599 90 T CB -3.115 65.639 68.868 -0.190 0.000 1.259 90 T HN 0.676 nan 8.240 nan 0.000 1.146 91 H N 3.975 123.008 119.070 -0.062 0.000 2.742 91 H HA 0.469 5.013 4.556 -0.020 0.000 0.302 91 H C -2.367 172.858 175.328 -0.172 0.000 1.069 91 H CA -1.665 54.313 56.048 -0.117 0.000 1.446 91 H CB 0.903 30.583 29.762 -0.137 0.000 1.462 91 H HN 0.310 nan 8.280 nan 0.000 0.499 92 P HA 0.064 nan 4.420 nan 0.000 0.280 92 P C -0.616 176.636 177.300 -0.080 0.000 1.300 92 P CA -0.118 62.948 63.100 -0.056 0.000 0.785 92 P CB 0.728 32.395 31.700 -0.055 0.000 0.874 93 I N 4.001 124.550 120.570 -0.034 0.000 2.412 93 I HA 0.391 4.550 4.170 -0.019 0.000 0.296 93 I C 1.078 177.196 176.117 0.001 0.000 0.987 93 I CA -0.482 60.819 61.300 0.002 0.000 1.180 93 I CB 1.372 39.459 38.000 0.144 0.000 1.340 93 I HN 0.338 nan 8.210 nan 0.000 0.455 94 T N 1.659 116.066 114.554 -0.246 0.000 2.907 94 T HA 0.956 5.294 4.350 -0.019 0.000 0.292 94 T C -0.196 173.869 174.700 -1.058 0.000 1.043 94 T CA -0.726 60.998 62.100 -0.626 0.000 1.003 94 T CB 2.543 71.198 68.868 -0.354 0.000 1.084 94 T HN 0.947 nan 8.240 nan 0.000 0.483 95 G N -0.168 107.560 108.800 -1.787 0.000 2.554 95 G HA2 0.605 4.553 3.960 -0.019 0.000 0.306 95 G HA3 0.605 4.553 3.960 -0.019 0.000 0.306 95 G C -1.583 172.691 174.900 -1.043 0.000 1.320 95 G CA -0.620 43.747 45.100 -1.220 0.000 0.800 95 G HN 0.952 nan 8.290 nan 0.000 0.481 96 S N -1.625 113.913 115.700 -0.269 0.000 2.540 96 S HA 0.663 5.121 4.470 -0.019 0.000 0.275 96 S C -1.175 173.586 174.600 0.269 0.000 1.123 96 S CA -0.439 57.769 58.200 0.013 0.000 0.907 96 S CB 1.800 64.987 63.200 -0.022 0.000 1.081 96 S HN 0.887 nan 8.310 nan 0.000 0.476 97 V N 3.288 123.410 119.914 0.346 0.000 2.417 97 V HA 0.580 4.689 4.120 -0.019 0.000 0.291 97 V C 0.353 176.608 176.094 0.269 0.000 1.024 97 V CA -0.484 61.995 62.300 0.299 0.000 0.861 97 V CB 1.643 33.641 31.823 0.292 0.000 0.985 97 V HN 0.878 nan 8.190 nan 0.000 0.436 98 T N 5.914 120.596 114.554 0.213 0.000 2.823 98 T HA 0.815 5.153 4.350 -0.019 0.000 0.279 98 T C -0.919 173.930 174.700 0.248 0.000 0.998 98 T CA -0.293 61.897 62.100 0.149 0.000 0.994 98 T CB 0.504 69.404 68.868 0.054 0.000 0.960 98 T HN 0.575 nan 8.240 nan 0.000 0.448 99 F N 1.255 121.261 119.950 0.094 0.000 2.711 99 F HA 0.797 5.316 4.527 -0.014 0.000 0.313 99 F C -1.318 174.558 175.800 0.127 0.000 1.141 99 F CA -1.358 56.695 58.000 0.087 0.000 0.941 99 F CB 1.311 40.353 39.000 0.069 0.000 1.349 99 F HN 0.312 nan 8.300 nan 0.000 0.464 100 K N 1.399 121.953 120.400 0.257 0.000 2.318 100 K HA 0.719 5.027 4.320 -0.019 0.000 0.249 100 K C -1.676 175.102 176.600 0.296 0.000 0.942 100 K CA -1.230 55.155 56.287 0.163 0.000 0.808 100 K CB 2.879 35.433 32.500 0.089 0.000 1.189 100 K HN 0.533 nan 8.250 nan 0.000 0.428 101 V N 3.687 123.762 119.914 0.268 0.000 2.350 101 V HA 0.227 4.335 4.120 -0.019 0.000 0.276 101 V C 0.175 176.357 176.094 0.147 0.000 1.028 101 V CA -0.694 61.746 62.300 0.232 0.000 0.860 101 V CB 1.031 33.011 31.823 0.262 0.000 0.990 101 V HN 0.599 nan 8.190 nan 0.000 0.453 102 K N 0.000 120.465 120.400 0.109 0.000 2.780 102 K HA 0.000 4.308 4.320 -0.019 0.000 0.191 102 K CA 0.000 56.331 56.287 0.073 0.000 0.838 102 K CB 0.000 32.536 32.500 0.059 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543