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 2jcc_1_I DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 I N 3.172 123.735 120.570 -0.012 0.000 2.321 1 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 1 I C -0.542 175.615 176.117 0.067 0.000 0.998 1 I CA -0.025 61.266 61.300 -0.015 0.000 1.227 1 I CB 1.476 39.409 38.000 -0.112 0.000 1.368 1 I HN 0.668 nan 8.210 nan 0.000 0.466 2 Q N 6.412 126.270 119.800 0.097 0.000 2.340 2 Q HA 0.585 4.925 4.340 -0.001 0.000 0.268 2 Q C -0.879 175.224 176.000 0.172 0.000 1.031 2 Q CA -0.776 55.132 55.803 0.176 0.000 0.804 2 Q CB 2.911 31.738 28.738 0.148 0.000 1.286 2 Q HN 0.477 nan 8.270 nan 0.000 0.448 3 R N 0.960 121.606 120.500 0.244 0.000 2.538 3 R HA 0.325 4.665 4.340 -0.001 0.000 0.292 3 R C -0.713 175.673 176.300 0.144 0.000 1.008 3 R CA -0.555 55.652 56.100 0.179 0.000 0.896 3 R CB 2.220 32.623 30.300 0.171 0.000 1.187 3 R HN 0.443 nan 8.270 nan 0.000 0.440 4 T N 3.933 118.533 114.554 0.077 0.000 2.919 4 T HA 0.233 4.582 4.350 -0.001 0.000 0.302 4 T C -2.014 172.664 174.700 -0.036 0.000 1.031 4 T CA -1.352 60.738 62.100 -0.016 0.000 1.127 4 T CB 0.568 69.451 68.868 0.025 0.000 0.952 4 T HN 0.307 nan 8.240 nan 0.000 0.540 5 P HA 0.293 nan 4.420 nan 0.000 0.275 5 P C -1.030 176.260 177.300 -0.016 0.000 1.228 5 P CA -0.454 62.609 63.100 -0.061 0.000 0.786 5 P CB 0.626 32.142 31.700 -0.306 0.000 0.927 6 K N 2.449 122.870 120.400 0.034 0.000 2.211 6 K HA 0.520 4.840 4.320 -0.001 0.000 0.275 6 K C -0.137 176.477 176.600 0.024 0.000 1.024 6 K CA -0.524 55.782 56.287 0.033 0.000 0.887 6 K CB 0.756 33.289 32.500 0.054 0.000 1.084 6 K HN 0.432 nan 8.250 nan 0.000 0.463 7 I N 2.604 123.197 120.570 0.039 0.000 2.433 7 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 7 I C -0.490 175.706 176.117 0.132 0.000 1.001 7 I CA -0.709 60.627 61.300 0.060 0.000 1.119 7 I CB 1.803 39.815 38.000 0.020 0.000 1.289 7 I HN 0.401 nan 8.210 nan 0.000 0.438 8 Q N 4.815 124.751 119.800 0.226 0.000 2.292 8 Q HA 0.551 4.890 4.340 -0.001 0.000 0.270 8 Q C -1.441 174.821 176.000 0.437 0.000 1.024 8 Q CA -0.597 55.395 55.803 0.316 0.000 0.768 8 Q CB 3.648 32.583 28.738 0.328 0.000 1.250 8 Q HN 0.504 nan 8.270 nan 0.000 0.447 9 V N 4.908 125.054 119.914 0.387 0.000 2.459 9 V HA 0.796 4.915 4.120 -0.001 0.000 0.295 9 V C -1.698 174.704 176.094 0.513 0.000 1.029 9 V CA -0.155 62.340 62.300 0.324 0.000 0.874 9 V CB 0.945 32.893 31.823 0.208 0.000 0.985 9 V HN 0.775 nan 8.190 nan 0.000 0.438 10 Y N 2.354 122.762 120.300 0.181 0.000 2.818 10 Y HA 0.779 5.328 4.550 -0.001 0.000 0.341 10 Y C -0.759 175.171 175.900 0.050 0.000 1.283 10 Y CA -0.673 57.585 58.100 0.263 0.000 1.075 10 Y CB 0.855 39.433 38.460 0.197 0.000 1.370 10 Y HN 0.703 nan 8.280 nan 0.000 0.448 11 S N 0.487 116.353 115.700 0.276 0.000 2.536 11 S HA 0.481 4.951 4.470 -0.001 0.000 0.298 11 S C 0.516 175.232 174.600 0.194 0.000 1.083 11 S CA -0.514 57.756 58.200 0.116 0.000 0.995 11 S CB 2.437 65.818 63.200 0.303 0.000 1.058 11 S HN 1.093 nan 8.310 nan 0.000 0.488 12 R N 1.065 121.624 120.500 0.099 0.000 2.115 12 R HA -0.116 4.223 4.340 -0.001 0.000 0.239 12 R C 0.232 176.443 176.300 -0.149 0.000 1.133 12 R CA 1.630 57.700 56.100 -0.050 0.000 0.935 12 R CB -0.323 29.919 30.300 -0.097 0.000 0.853 12 R HN 0.801 nan 8.270 nan 0.000 0.433 13 H N -0.590 118.583 119.070 0.172 0.000 2.616 13 H HA 0.313 4.869 4.556 -0.001 0.000 0.353 13 H C -2.260 173.165 175.328 0.161 0.000 1.170 13 H CA -2.613 53.517 56.048 0.137 0.000 1.212 13 H CB 1.237 31.063 29.762 0.108 0.000 1.653 13 H HN 0.098 nan 8.280 nan 0.000 0.537 14 P HA -0.010 nan 4.420 nan 0.000 0.261 14 P C -0.595 176.825 177.300 0.199 0.000 1.183 14 P CA 0.164 63.386 63.100 0.204 0.000 0.761 14 P CB 0.203 31.989 31.700 0.142 0.000 0.785 15 A N 4.012 126.976 122.820 0.240 0.000 2.425 15 A HA 0.266 4.586 4.320 -0.001 0.000 0.249 15 A C 0.130 177.786 177.584 0.120 0.000 1.084 15 A CA 0.051 52.223 52.037 0.226 0.000 0.781 15 A CB 0.082 19.352 19.000 0.452 0.000 1.019 15 A HN 0.554 nan 8.150 nan 0.000 0.490 16 E N 1.830 122.064 120.200 0.057 0.000 2.274 16 E HA 0.154 4.504 4.350 -0.001 0.000 0.269 16 E C -1.232 175.364 176.600 -0.007 0.000 0.891 16 E CA -1.000 55.413 56.400 0.023 0.000 0.784 16 E CB 1.277 30.981 29.700 0.006 0.000 1.225 16 E HN 0.711 nan 8.360 nan 0.000 0.412 17 N N 1.006 119.713 118.700 0.011 0.000 2.357 17 N HA 0.030 4.770 4.740 -0.001 0.000 0.257 17 N C 1.082 176.578 175.510 -0.023 0.000 1.250 17 N CA 1.572 54.624 53.050 0.003 0.000 0.862 17 N CB 0.749 39.249 38.487 0.022 0.000 1.066 17 N HN 0.918 nan 8.380 nan 0.000 0.468 18 G N 1.042 109.816 108.800 -0.043 0.000 2.184 18 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.264 18 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.264 18 G C -0.036 174.819 174.900 -0.075 0.000 0.975 18 G CA 0.185 45.255 45.100 -0.050 0.000 0.642 18 G HN 0.548 nan 8.290 nan 0.000 0.536 19 K N 1.185 121.523 120.400 -0.103 0.000 2.323 19 K HA 0.507 4.827 4.320 -0.001 0.000 0.259 19 K C 0.519 177.010 176.600 -0.181 0.000 0.947 19 K CA 0.056 56.276 56.287 -0.113 0.000 0.819 19 K CB 1.685 34.138 32.500 -0.079 0.000 1.109 19 K HN 0.416 nan 8.250 nan 0.000 0.429 20 S N 2.701 118.298 115.700 -0.170 0.000 2.562 20 S HA 0.180 4.650 4.470 -0.001 0.000 0.281 20 S C 0.091 174.563 174.600 -0.213 0.000 1.333 20 S CA -0.276 57.787 58.200 -0.228 0.000 1.052 20 S CB 0.738 63.831 63.200 -0.179 0.000 0.884 20 S HN 0.658 nan 8.310 nan 0.000 0.506 21 N N 0.378 118.899 118.700 -0.297 0.000 3.316 21 N HA 0.567 5.307 4.740 -0.001 0.000 0.300 21 N C -2.082 173.387 175.510 -0.069 0.000 1.567 21 N CA -0.908 52.097 53.050 -0.074 0.000 0.821 21 N CB 1.071 39.481 38.487 -0.128 0.000 1.748 21 N HN 0.611 nan 8.380 nan 0.000 0.603 22 F N 0.936 121.046 119.950 0.266 0.000 2.518 22 F HA 0.472 4.999 4.527 -0.001 0.000 0.323 22 F C 0.003 175.799 175.800 -0.007 0.000 1.129 22 F CA -0.758 57.353 58.000 0.185 0.000 0.920 22 F CB 1.531 40.568 39.000 0.062 0.000 1.160 22 F HN 0.217 nan 8.300 nan 0.000 0.440 23 L N 4.779 125.806 121.223 -0.327 0.000 2.326 23 L HA 0.484 4.823 4.340 -0.001 0.000 0.278 23 L C -0.753 175.871 176.870 -0.411 0.000 1.092 23 L CA 0.027 54.340 54.840 -0.879 0.000 0.810 23 L CB 0.286 41.400 42.059 -1.574 0.000 1.153 23 L HN 0.483 nan 8.230 nan 0.000 0.439 24 N N 3.313 121.694 118.700 -0.531 0.000 2.269 24 N HA 0.443 5.183 4.740 -0.001 0.000 0.304 24 N C -1.612 173.676 175.510 -0.371 0.000 1.072 24 N CA -0.340 52.426 53.050 -0.475 0.000 0.802 24 N CB 1.915 39.804 38.487 -0.997 0.000 1.348 24 N HN 0.644 nan 8.380 nan 0.000 0.484 25 c N 3.059 121.630 118.600 -0.049 0.000 2.381 25 c HA 0.487 5.057 4.570 -0.001 0.000 0.328 25 c C -1.295 172.986 174.090 0.319 0.000 1.190 25 c CA -0.680 55.710 56.329 0.102 0.000 1.369 25 c CB -0.913 41.624 42.510 0.046 0.000 2.029 25 c HN 0.679 nan 8.230 nan 0.000 0.448 26 Y N 6.443 126.896 120.300 0.254 0.000 2.328 26 Y HA 0.617 5.167 4.550 -0.001 0.000 0.337 26 Y C -0.257 175.792 175.900 0.249 0.000 0.966 26 Y CA -0.795 57.492 58.100 0.312 0.000 1.136 26 Y CB 1.500 40.200 38.460 0.400 0.000 1.170 26 Y HN 0.669 nan 8.280 nan 0.000 0.470 27 V N 3.698 123.565 119.914 -0.079 0.000 2.417 27 V HA 0.894 5.014 4.120 -0.001 0.000 0.291 27 V C -0.392 175.640 176.094 -0.103 0.000 1.024 27 V CA -0.356 61.874 62.300 -0.117 0.000 0.861 27 V CB 0.664 32.389 31.823 -0.163 0.000 0.985 27 V HN 0.812 nan 8.190 nan 0.000 0.436 28 S N 2.234 117.910 115.700 -0.041 0.000 2.667 28 S HA 0.849 5.319 4.470 -0.001 0.000 0.292 28 S C 0.789 175.541 174.600 0.253 0.000 1.126 28 S CA -0.120 58.130 58.200 0.083 0.000 0.881 28 S CB 1.318 64.416 63.200 -0.169 0.000 1.132 28 S HN 2.608 nan 8.310 nan 0.000 0.492 29 G N 0.536 109.441 108.800 0.176 0.000 2.258 29 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.274 29 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.274 29 G C -0.225 174.781 174.900 0.176 0.000 1.021 29 G CA 0.941 46.119 45.100 0.129 0.000 0.798 29 G HN 1.512 nan 8.290 nan 0.000 0.507 30 F N -1.375 118.643 119.950 0.113 0.000 2.497 30 F HA 0.910 5.437 4.527 -0.001 0.000 0.331 30 F C 0.057 176.054 175.800 0.328 0.000 1.060 30 F CA -2.057 55.991 58.000 0.080 0.000 0.989 30 F CB 1.521 40.435 39.000 -0.143 0.000 1.245 30 F HN 0.185 nan 8.300 nan 0.000 0.486 31 H N 1.176 120.474 119.070 0.381 0.000 3.129 31 H HA 0.293 4.848 4.556 -0.001 0.000 0.342 31 H C -3.024 172.564 175.328 0.434 0.000 1.092 31 H CA -1.373 54.914 56.048 0.398 0.000 1.310 31 H CB 2.931 32.819 29.762 0.209 0.000 1.932 31 H HN 0.494 nan 8.280 nan 0.000 0.507 32 P HA 0.006 nan 4.420 nan 0.000 0.275 32 P C 0.746 178.080 177.300 0.056 0.000 1.270 32 P CA -0.071 63.022 63.100 -0.011 0.000 0.791 32 P CB 0.818 32.522 31.700 0.006 0.000 1.089 33 S N -2.310 113.134 115.700 -0.426 0.000 2.481 33 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 33 S C 0.755 175.335 174.600 -0.033 0.000 0.996 33 S CA 0.335 58.195 58.200 -0.566 0.000 0.942 33 S CB -0.979 61.371 63.200 -1.417 0.000 0.768 33 S HN 0.462 nan 8.310 nan 0.000 0.520 34 D N 1.529 121.893 120.400 -0.061 0.000 2.402 34 D HA 0.252 4.891 4.640 -0.001 0.000 0.268 34 D C -0.620 175.673 176.300 -0.011 0.000 1.294 34 D CA 0.329 54.296 54.000 -0.055 0.000 0.945 34 D CB -0.260 40.481 40.800 -0.098 0.000 1.112 34 D HN 0.474 nan 8.370 nan 0.000 0.517 35 I N 2.592 123.144 120.570 -0.029 0.000 2.722 35 I HA 0.275 4.444 4.170 -0.001 0.000 0.295 35 I C -1.124 174.921 176.117 -0.120 0.000 1.161 35 I CA -0.839 60.412 61.300 -0.083 0.000 1.032 35 I CB 1.804 39.639 38.000 -0.275 0.000 1.244 35 I HN 0.121 nan 8.210 nan 0.000 0.421 36 E N 5.693 125.808 120.200 -0.140 0.000 2.114 36 E HA 0.515 4.864 4.350 -0.001 0.000 0.266 36 E C -1.388 175.066 176.600 -0.242 0.000 0.896 36 E CA -0.319 55.990 56.400 -0.152 0.000 0.750 36 E CB 2.056 31.695 29.700 -0.102 0.000 1.121 36 E HN 0.224 nan 8.360 nan 0.000 0.413 37 V N 3.457 123.140 119.914 -0.385 0.000 2.588 37 V HA 0.462 4.582 4.120 -0.001 0.000 0.304 37 V C -0.692 175.123 176.094 -0.465 0.000 1.042 37 V CA -0.823 61.129 62.300 -0.580 0.000 0.877 37 V CB 2.023 33.161 31.823 -1.141 0.000 0.996 37 V HN 0.596 nan 8.190 nan 0.000 0.425 38 D N 3.308 123.538 120.400 -0.282 0.000 2.671 38 D HA 0.588 5.227 4.640 -0.001 0.000 0.232 38 D C -0.848 175.386 176.300 -0.109 0.000 1.114 38 D CA -0.314 53.597 54.000 -0.149 0.000 0.858 38 D CB 2.744 43.490 40.800 -0.089 0.000 1.544 38 D HN 0.299 nan 8.370 nan 0.000 0.471 39 L N 1.954 123.145 121.223 -0.054 0.000 2.282 39 L HA 0.486 4.825 4.340 -0.001 0.000 0.288 39 L C -0.332 176.536 176.870 -0.002 0.000 1.033 39 L CA -0.639 54.184 54.840 -0.030 0.000 0.807 39 L CB 1.025 43.067 42.059 -0.030 0.000 1.209 39 L HN 0.129 nan 8.230 nan 0.000 0.423 40 L N 3.777 125.008 121.223 0.013 0.000 2.334 40 L HA 0.574 4.914 4.340 -0.001 0.000 0.273 40 L C -0.309 176.542 176.870 -0.032 0.000 1.013 40 L CA -0.709 54.129 54.840 -0.004 0.000 0.816 40 L CB 1.996 44.046 42.059 -0.016 0.000 1.278 40 L HN 0.499 nan 8.230 nan 0.000 0.431 41 K N 2.536 122.863 120.400 -0.121 0.000 2.579 41 K HA 0.275 4.595 4.320 -0.001 0.000 0.250 41 K C -0.698 175.759 176.600 -0.237 0.000 0.952 41 K CA -0.520 55.553 56.287 -0.356 0.000 0.857 41 K CB 0.729 33.067 32.500 -0.271 0.000 1.123 41 K HN 0.625 nan 8.250 nan 0.000 0.433 42 N N 3.223 121.775 118.700 -0.248 0.000 2.714 42 N HA -0.206 4.533 4.740 -0.001 0.000 0.252 42 N C 0.442 175.907 175.510 -0.076 0.000 1.014 42 N CA 1.616 54.589 53.050 -0.128 0.000 0.735 42 N CB -1.371 37.052 38.487 -0.106 0.000 0.924 42 N HN 1.119 nan 8.380 nan 0.000 0.540 43 G N -1.041 107.721 108.800 -0.064 0.000 2.153 43 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.252 43 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.252 43 G C -0.263 174.616 174.900 -0.036 0.000 0.994 43 G CA 0.725 45.803 45.100 -0.038 0.000 0.698 43 G HN 0.601 nan 8.290 nan 0.000 0.521 44 E N -0.567 119.606 120.200 -0.045 0.000 2.234 44 E HA 0.388 4.737 4.350 -0.001 0.000 0.266 44 E C 0.276 176.860 176.600 -0.027 0.000 0.877 44 E CA -1.019 55.361 56.400 -0.033 0.000 0.758 44 E CB 1.525 31.206 29.700 -0.032 0.000 1.170 44 E HN 0.279 nan 8.360 nan 0.000 0.415 45 R N 3.302 123.791 120.500 -0.019 0.000 2.484 45 R HA 0.085 4.424 4.340 -0.001 0.000 0.293 45 R C -0.340 175.959 176.300 -0.002 0.000 1.023 45 R CA 0.093 56.185 56.100 -0.012 0.000 1.037 45 R CB 0.163 30.456 30.300 -0.013 0.000 0.951 45 R HN 0.460 nan 8.270 nan 0.000 0.418 46 I N 4.833 125.407 120.570 0.008 0.000 2.441 46 I HA -0.038 4.132 4.170 -0.001 0.000 0.287 46 I C 1.442 177.569 176.117 0.016 0.000 1.049 46 I CA -0.163 61.149 61.300 0.021 0.000 1.381 46 I CB 1.405 39.428 38.000 0.039 0.000 1.409 46 I HN 0.662 nan 8.210 nan 0.000 0.523 47 E N 4.815 125.024 120.200 0.016 0.000 2.028 47 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 47 E C 0.477 177.083 176.600 0.010 0.000 0.988 47 E CA 1.224 57.631 56.400 0.012 0.000 0.799 47 E CB 0.053 29.759 29.700 0.010 0.000 0.755 47 E HN 0.418 nan 8.360 nan 0.000 0.447 48 K N 1.826 122.230 120.400 0.006 0.000 2.758 48 K HA 0.241 4.560 4.320 -0.001 0.000 0.250 48 K C -0.615 175.970 176.600 -0.026 0.000 1.268 48 K CA -0.163 56.120 56.287 -0.007 0.000 1.228 48 K CB 0.506 33.005 32.500 -0.002 0.000 1.715 48 K HN -0.100 nan 8.250 nan 0.000 0.334 49 V N 1.479 121.380 119.914 -0.021 0.000 2.370 49 V HA 0.238 4.358 4.120 -0.001 0.000 0.279 49 V C 0.307 176.332 176.094 -0.114 0.000 1.029 49 V CA -0.700 61.576 62.300 -0.040 0.000 0.870 49 V CB 1.534 33.395 31.823 0.063 0.000 0.984 49 V HN 0.385 nan 8.190 nan 0.000 0.451 50 E N 2.846 122.823 120.200 -0.371 0.000 2.221 50 E HA 0.638 4.988 4.350 -0.001 0.000 0.268 50 E C -1.083 175.099 176.600 -0.696 0.000 0.933 50 E CA -0.736 55.335 56.400 -0.548 0.000 0.809 50 E CB 2.096 31.378 29.700 -0.696 0.000 1.190 50 E HN 0.967 nan 8.360 nan 0.000 0.406 51 H N -1.768 116.973 119.070 -0.548 0.000 2.855 51 H HA 0.559 5.115 4.556 -0.001 0.000 0.363 51 H C -0.482 174.764 175.328 -0.137 0.000 1.185 51 H CA -1.070 54.666 56.048 -0.520 0.000 1.174 51 H CB 0.969 30.059 29.762 -1.120 0.000 1.857 51 H HN 0.407 nan 8.280 nan 0.000 0.565 52 S N -0.003 115.780 115.700 0.137 0.000 2.655 52 S HA 0.161 4.631 4.470 -0.001 0.000 0.265 52 S C -0.438 174.249 174.600 0.145 0.000 1.240 52 S CA -0.915 57.377 58.200 0.153 0.000 0.986 52 S CB 0.456 63.788 63.200 0.220 0.000 0.985 52 S HN 0.686 nan 8.310 nan 0.000 0.562 53 D N 1.206 121.661 120.400 0.090 0.000 2.312 53 D HA 0.195 4.834 4.640 -0.001 0.000 0.252 53 D C 0.084 176.423 176.300 0.065 0.000 1.150 53 D CA -0.392 53.652 54.000 0.073 0.000 0.870 53 D CB 0.564 41.383 40.800 0.033 0.000 1.153 53 D HN 0.457 nan 8.370 nan 0.000 0.457 54 L N 2.449 123.718 121.223 0.076 0.000 2.747 54 L HA -0.097 4.243 4.340 -0.001 0.000 0.286 54 L C 0.263 177.120 176.870 -0.023 0.000 1.216 54 L CA 1.087 55.951 54.840 0.041 0.000 0.930 54 L CB -0.264 41.821 42.059 0.043 0.000 1.216 54 L HN 0.331 nan 8.230 nan 0.000 0.486 55 S N 3.948 119.517 115.700 -0.218 0.000 2.806 55 S HA 0.916 5.385 4.470 -0.001 0.000 0.306 55 S C -1.067 173.249 174.600 -0.474 0.000 1.167 55 S CA -0.291 57.656 58.200 -0.421 0.000 0.847 55 S CB 0.973 63.864 63.200 -0.516 0.000 1.216 55 S HN 0.582 nan 8.310 nan 0.000 0.532 56 F N -0.857 118.900 119.950 -0.321 0.000 2.686 56 F HA 0.805 5.332 4.527 -0.000 0.000 0.311 56 F C -0.427 175.419 175.800 0.076 0.000 1.128 56 F CA -0.935 56.961 58.000 -0.174 0.000 0.946 56 F CB 0.919 39.706 39.000 -0.354 0.000 1.336 56 F HN 0.398 nan 8.300 nan 0.000 0.457 57 S N 0.643 116.555 115.700 0.354 0.000 2.713 57 S HA 0.324 4.794 4.470 -0.001 0.000 0.277 57 S C 0.836 175.439 174.600 0.005 0.000 1.168 57 S CA -0.964 57.339 58.200 0.171 0.000 0.994 57 S CB 1.391 64.662 63.200 0.118 0.000 1.054 57 S HN 0.695 nan 8.310 nan 0.000 0.555 58 K N 1.344 121.672 120.400 -0.120 0.000 2.113 58 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 58 K C 1.030 177.348 176.600 -0.470 0.000 1.047 58 K CA 1.659 57.764 56.287 -0.303 0.000 0.928 58 K CB -0.418 31.963 32.500 -0.197 0.000 0.716 58 K HN 0.678 nan 8.250 nan 0.000 0.446 59 D N -0.898 119.355 120.400 -0.244 0.000 2.352 59 D HA -0.156 4.484 4.640 -0.001 0.000 0.232 59 D C -0.018 176.244 176.300 -0.063 0.000 1.055 59 D CA 0.044 53.949 54.000 -0.159 0.000 0.891 59 D CB -0.424 40.353 40.800 -0.039 0.000 0.897 59 D HN 0.452 nan 8.370 nan 0.000 0.529 60 W N 0.149 121.383 121.300 -0.110 0.000 1.828 60 W HA -0.276 4.384 4.660 -0.000 0.000 0.253 60 W C 0.348 176.597 176.519 -0.451 0.000 1.019 60 W CA 0.478 57.611 57.345 -0.353 0.000 0.447 60 W CB -2.411 26.814 29.460 -0.392 0.000 2.033 60 W HN 0.190 nan 8.180 nan 0.000 1.268 61 S N 0.557 116.210 115.700 -0.080 0.000 2.584 61 S HA 0.645 5.115 4.470 -0.001 0.000 0.273 61 S C -0.208 174.244 174.600 -0.247 0.000 1.311 61 S CA -0.734 57.383 58.200 -0.138 0.000 1.034 61 S CB 0.946 64.146 63.200 -0.000 0.000 0.939 61 S HN 0.053 nan 8.310 nan 0.000 0.513 62 F N 1.656 121.419 119.950 -0.312 0.000 2.380 62 F HA 0.535 5.062 4.527 -0.001 0.000 0.325 62 F C 0.288 175.875 175.800 -0.355 0.000 1.136 62 F CA -0.507 57.174 58.000 -0.532 0.000 1.171 62 F CB 0.633 38.972 39.000 -1.101 0.000 1.230 62 F HN 0.759 nan 8.300 nan 0.000 0.554 63 Y N -0.408 119.972 120.300 0.133 0.000 2.562 63 Y HA 0.850 5.400 4.550 -0.001 0.000 0.345 63 Y C -1.994 174.111 175.900 0.340 0.000 1.045 63 Y CA -1.878 56.356 58.100 0.224 0.000 1.028 63 Y CB 1.254 39.776 38.460 0.104 0.000 1.297 63 Y HN 0.486 nan 8.280 nan 0.000 0.463 64 L N 3.148 124.684 121.223 0.522 0.000 2.506 64 L HA 0.493 4.832 4.340 -0.001 0.000 0.257 64 L C -1.791 175.417 176.870 0.563 0.000 0.964 64 L CA -1.026 54.096 54.840 0.470 0.000 0.836 64 L CB 2.682 44.985 42.059 0.407 0.000 1.384 64 L HN 0.754 nan 8.230 nan 0.000 0.410 65 L N 2.437 123.972 121.223 0.521 0.000 2.298 65 L HA 0.531 4.871 4.340 -0.001 0.000 0.284 65 L C -1.276 175.832 176.870 0.396 0.000 1.013 65 L CA 0.058 55.217 54.840 0.532 0.000 0.824 65 L CB 0.765 43.077 42.059 0.422 0.000 1.221 65 L HN 0.255 nan 8.230 nan 0.000 0.418 66 Y N 5.338 125.806 120.300 0.279 0.000 2.334 66 Y HA 0.598 5.148 4.550 -0.001 0.000 0.328 66 Y C -0.487 175.531 175.900 0.196 0.000 1.130 66 Y CA -0.048 58.161 58.100 0.181 0.000 1.163 66 Y CB 1.317 39.819 38.460 0.069 0.000 1.207 66 Y HN 0.594 nan 8.280 nan 0.000 0.471 67 Y N -1.050 119.327 120.300 0.128 0.000 2.558 67 Y HA 0.703 5.253 4.550 -0.001 0.000 0.333 67 Y C -1.099 174.855 175.900 0.091 0.000 1.125 67 Y CA -1.123 57.012 58.100 0.058 0.000 1.039 67 Y CB 1.714 40.197 38.460 0.038 0.000 1.331 67 Y HN 0.563 nan 8.280 nan 0.000 0.456 68 T N 1.321 116.009 114.554 0.223 0.000 2.885 68 T HA 0.231 4.581 4.350 -0.001 0.000 0.322 68 T C -1.787 172.969 174.700 0.094 0.000 1.387 68 T CA -0.706 61.475 62.100 0.135 0.000 1.041 68 T CB 1.773 70.643 68.868 0.003 0.000 1.287 68 T HN 0.897 nan 8.240 nan 0.000 0.491 69 E N 2.445 122.612 120.200 -0.055 0.000 2.366 69 E HA 0.455 4.805 4.350 -0.001 0.000 0.266 69 E C -0.990 175.561 176.600 -0.082 0.000 1.015 69 E CA -0.210 55.962 56.400 -0.380 0.000 0.906 69 E CB 0.279 29.768 29.700 -0.353 0.000 0.979 69 E HN 0.413 nan 8.360 nan 0.000 0.443 70 F N 0.813 120.527 119.950 -0.394 0.000 2.631 70 F HA 0.433 4.960 4.527 -0.001 0.000 0.308 70 F C -1.297 174.348 175.800 -0.257 0.000 1.097 70 F CA -1.278 56.544 58.000 -0.296 0.000 0.952 70 F CB 1.389 40.142 39.000 -0.413 0.000 1.307 70 F HN 0.041 nan 8.300 nan 0.000 0.450 71 T N 4.325 118.655 114.554 -0.374 0.000 2.853 71 T HA 0.451 4.800 4.350 -0.001 0.000 0.317 71 T C -2.754 171.689 174.700 -0.428 0.000 1.059 71 T CA -1.145 60.700 62.100 -0.425 0.000 0.954 71 T CB 0.682 69.443 68.868 -0.178 0.000 0.994 71 T HN 0.345 nan 8.240 nan 0.000 0.479 72 P HA 0.232 nan 4.420 nan 0.000 0.268 72 P C 0.183 177.485 177.300 0.003 0.000 1.204 72 P CA -0.173 62.757 63.100 -0.283 0.000 0.768 72 P CB 0.527 32.095 31.700 -0.221 0.000 0.842 73 T N -1.764 112.893 114.554 0.173 0.000 2.807 73 T HA 0.323 4.672 4.350 -0.001 0.000 0.277 73 T C 1.012 175.800 174.700 0.147 0.000 1.006 73 T CA -0.594 61.585 62.100 0.131 0.000 1.006 73 T CB 1.380 70.323 68.868 0.126 0.000 1.274 73 T HN 0.354 nan 8.240 nan 0.000 0.569 74 E N 0.391 120.647 120.200 0.095 0.000 2.015 74 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 74 E C 1.626 178.279 176.600 0.087 0.000 0.991 74 E CA 1.015 57.460 56.400 0.075 0.000 0.802 74 E CB -0.030 29.698 29.700 0.046 0.000 0.759 74 E HN 0.602 nan 8.360 nan 0.000 0.447 75 K N 0.274 120.723 120.400 0.081 0.000 2.444 75 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 75 K C -0.466 176.181 176.600 0.078 0.000 1.024 75 K CA -0.075 56.252 56.287 0.067 0.000 1.077 75 K CB 0.440 32.966 32.500 0.043 0.000 0.833 75 K HN 0.092 nan 8.250 nan 0.000 0.517 76 D N 1.703 122.184 120.400 0.134 0.000 2.177 76 D HA 0.145 4.785 4.640 -0.001 0.000 0.247 76 D C -0.504 175.882 176.300 0.143 0.000 1.063 76 D CA 0.022 54.085 54.000 0.104 0.000 0.867 76 D CB 1.355 42.257 40.800 0.170 0.000 1.168 76 D HN 0.002 nan 8.370 nan 0.000 0.445 77 E N 1.180 121.350 120.200 -0.050 0.000 2.191 77 E HA 0.386 4.735 4.350 -0.001 0.000 0.274 77 E C -0.911 175.562 176.600 -0.212 0.000 0.948 77 E CA -0.646 55.771 56.400 0.028 0.000 0.802 77 E CB 1.379 31.088 29.700 0.016 0.000 1.137 77 E HN 0.324 nan 8.360 nan 0.000 0.397 78 Y N 0.278 120.735 120.300 0.261 0.000 2.536 78 Y HA 0.724 5.273 4.550 -0.001 0.000 0.347 78 Y C -0.053 175.940 175.900 0.155 0.000 1.000 78 Y CA -0.745 57.455 58.100 0.166 0.000 1.051 78 Y CB 2.317 40.828 38.460 0.084 0.000 1.259 78 Y HN 0.580 nan 8.280 nan 0.000 0.468 79 A N 0.307 123.249 122.820 0.203 0.000 2.610 79 A HA 0.633 4.953 4.320 -0.001 0.000 0.291 79 A C -1.962 175.658 177.584 0.061 0.000 1.086 79 A CA -0.745 51.372 52.037 0.134 0.000 0.677 79 A CB 1.095 20.146 19.000 0.086 0.000 1.278 79 A HN 0.839 nan 8.150 nan 0.000 0.414 80 c N 1.193 119.817 118.600 0.041 0.000 2.301 80 c HA 0.773 5.342 4.570 -0.001 0.000 0.323 80 c C 0.170 174.240 174.090 -0.033 0.000 1.265 80 c CA -0.438 55.883 56.329 -0.013 0.000 1.503 80 c CB -0.351 42.156 42.510 -0.006 0.000 2.195 80 c HN 0.848 nan 8.230 nan 0.000 0.477 81 R N 4.672 125.133 120.500 -0.065 0.000 2.346 81 R HA 0.766 5.106 4.340 -0.001 0.000 0.311 81 R C -1.561 174.668 176.300 -0.118 0.000 0.983 81 R CA -0.294 55.764 56.100 -0.070 0.000 0.880 81 R CB 1.189 31.456 30.300 -0.057 0.000 1.100 81 R HN 0.632 nan 8.270 nan 0.000 0.453 82 V N 4.422 124.273 119.914 -0.105 0.000 2.525 82 V HA 0.331 4.451 4.120 -0.001 0.000 0.299 82 V C -0.620 175.418 176.094 -0.093 0.000 1.034 82 V CA -0.871 61.345 62.300 -0.140 0.000 0.863 82 V CB 1.778 33.507 31.823 -0.157 0.000 0.999 82 V HN 0.878 nan 8.190 nan 0.000 0.423 83 N N 2.424 121.070 118.700 -0.089 0.000 2.384 83 N HA 0.640 5.379 4.740 -0.001 0.000 0.301 83 N C -1.164 174.353 175.510 0.011 0.000 1.133 83 N CA -0.565 52.462 53.050 -0.038 0.000 0.853 83 N CB 1.465 39.926 38.487 -0.044 0.000 1.241 83 N HN 0.883 nan 8.380 nan 0.000 0.502 84 H N 0.706 119.725 119.070 -0.085 0.000 2.918 84 H HA 0.165 4.720 4.556 -0.001 0.000 0.303 84 H C 0.148 175.460 175.328 -0.027 0.000 1.380 84 H CA -0.506 55.500 56.048 -0.069 0.000 1.134 84 H CB 1.060 30.775 29.762 -0.078 0.000 1.842 84 H HN 0.286 nan 8.280 nan 0.000 0.533 85 V N -0.110 119.528 119.914 -0.459 0.000 2.535 85 V HA -0.123 3.997 4.120 -0.001 0.000 0.246 85 V C 2.497 178.602 176.094 0.018 0.000 1.045 85 V CA 1.926 64.105 62.300 -0.201 0.000 1.058 85 V CB -1.274 30.393 31.823 -0.260 0.000 0.689 85 V HN 0.859 nan 8.190 nan 0.000 0.461 86 T N -0.130 114.562 114.554 0.229 0.000 2.788 86 T HA -0.020 4.330 4.350 -0.001 0.000 0.268 86 T C 0.768 175.543 174.700 0.124 0.000 1.044 86 T CA 0.835 63.062 62.100 0.212 0.000 1.139 86 T CB -0.714 68.320 68.868 0.278 0.000 0.867 86 T HN 0.378 nan 8.240 nan 0.000 0.454 87 L N 2.781 124.079 121.223 0.124 0.000 2.290 87 L HA 0.380 4.720 4.340 -0.001 0.000 0.284 87 L C 1.413 178.303 176.870 0.033 0.000 1.078 87 L CA -0.567 54.311 54.840 0.063 0.000 0.815 87 L CB 1.271 43.362 42.059 0.052 0.000 1.162 87 L HN 0.227 nan 8.230 nan 0.000 0.435 88 S N 1.209 116.923 115.700 0.022 0.000 2.593 88 S HA 0.129 4.599 4.470 -0.001 0.000 0.217 88 S C 0.479 175.081 174.600 0.003 0.000 0.966 88 S CA -0.132 58.075 58.200 0.010 0.000 0.914 88 S CB 0.108 63.314 63.200 0.010 0.000 0.776 88 S HN 0.748 nan 8.310 nan 0.000 0.523 89 Q N 0.915 120.718 119.800 0.004 0.000 2.418 89 Q HA 0.417 4.757 4.340 -0.001 0.000 0.282 89 Q C -3.135 172.862 176.000 -0.005 0.000 1.044 89 Q CA -2.378 53.424 55.803 -0.002 0.000 0.813 89 Q CB 2.412 31.149 28.738 -0.001 0.000 1.428 89 Q HN 0.107 nan 8.270 nan 0.000 0.402 90 P HA 0.040 nan 4.420 nan 0.000 0.271 90 P C -1.068 176.221 177.300 -0.019 0.000 1.226 90 P CA 0.063 63.150 63.100 -0.022 0.000 0.765 90 P CB 0.607 32.289 31.700 -0.031 0.000 0.835 91 K N 4.042 124.429 120.400 -0.022 0.000 2.297 91 K HA 0.334 4.653 4.320 -0.001 0.000 0.286 91 K C -0.317 176.272 176.600 -0.017 0.000 1.053 91 K CA -0.539 55.739 56.287 -0.015 0.000 0.940 91 K CB 0.127 32.619 32.500 -0.015 0.000 1.019 91 K HN 0.441 nan 8.250 nan 0.000 0.475 92 I N 4.442 125.009 120.570 -0.004 0.000 2.354 92 I HA 0.220 4.390 4.170 -0.001 0.000 0.292 92 I C -0.713 175.418 176.117 0.023 0.000 0.989 92 I CA -1.050 60.253 61.300 0.004 0.000 1.188 92 I CB 1.864 39.867 38.000 0.006 0.000 1.342 92 I HN 0.205 nan 8.210 nan 0.000 0.457 93 V N 6.705 126.641 119.914 0.037 0.000 2.376 93 V HA 0.298 4.418 4.120 -0.001 0.000 0.287 93 V C 0.131 176.285 176.094 0.101 0.000 1.015 93 V CA -1.010 61.328 62.300 0.065 0.000 0.834 93 V CB 1.512 33.378 31.823 0.072 0.000 1.001 93 V HN 0.573 nan 8.190 nan 0.000 0.428 94 K N 2.774 123.238 120.400 0.106 0.000 2.382 94 K HA 0.056 4.376 4.320 -0.001 0.000 0.275 94 K C -0.310 176.428 176.600 0.229 0.000 1.009 94 K CA -0.276 56.101 56.287 0.151 0.000 0.970 94 K CB 0.897 33.460 32.500 0.104 0.000 0.934 94 K HN 0.700 nan 8.250 nan 0.000 0.479 95 W N 3.685 125.044 121.300 0.099 0.000 2.356 95 W HA 0.027 4.687 4.660 -0.001 0.000 0.311 95 W C -0.382 176.208 176.519 0.120 0.000 1.328 95 W CA -0.261 57.152 57.345 0.114 0.000 1.251 95 W CB 0.297 29.833 29.460 0.127 0.000 1.280 95 W HN 0.417 nan 8.180 nan 0.000 0.524 96 D N 5.876 126.123 120.400 -0.254 0.000 2.438 96 D HA 0.118 4.758 4.640 -0.001 0.000 0.257 96 D C 1.520 177.511 176.300 -0.516 0.000 1.148 96 D CA -0.477 53.299 54.000 -0.374 0.000 0.902 96 D CB 0.667 41.393 40.800 -0.123 0.000 1.062 96 D HN 0.635 nan 8.370 nan 0.000 0.518 97 R N 2.114 122.058 120.500 -0.927 0.000 2.200 97 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 97 R C 0.072 176.262 176.300 -0.183 0.000 1.127 97 R CA 1.239 57.010 56.100 -0.549 0.000 0.989 97 R CB 0.028 29.961 30.300 -0.612 0.000 0.869 97 R HN 0.165 nan 8.270 nan 0.000 0.459 98 D N 0.333 120.626 120.400 -0.178 0.000 2.333 98 D HA 0.004 4.644 4.640 -0.001 0.000 0.208 98 D C 1.084 177.357 176.300 -0.044 0.000 0.984 98 D CA 0.255 54.205 54.000 -0.083 0.000 0.873 98 D CB 0.004 40.756 40.800 -0.080 0.000 0.935 98 D HN 0.288 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.573 119.600 -0.045 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.602 32.600 0.003 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411