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 2gaz_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.108 176.000 0.180 0.000 1.003 2 Q CA 0.000 55.925 55.803 0.204 0.000 1.022 2 Q CB 0.000 28.841 28.738 0.172 0.000 1.108 3 K N 1.514 122.056 120.400 0.235 0.000 2.207 3 K HA 0.580 4.959 4.320 0.098 0.000 0.255 3 K C -0.677 176.005 176.600 0.137 0.000 0.941 3 K CA -0.721 55.661 56.287 0.159 0.000 0.825 3 K CB 1.946 34.528 32.500 0.138 0.000 1.119 3 K HN 0.327 nan 8.250 nan 0.000 0.430 4 T N 4.594 119.199 114.554 0.084 0.000 2.869 4 T HA 0.184 4.593 4.350 0.098 0.000 0.295 4 T C -2.278 172.433 174.700 0.018 0.000 0.987 4 T CA -1.222 60.900 62.100 0.036 0.000 1.109 4 T CB 0.562 69.458 68.868 0.046 0.000 0.932 4 T HN 0.381 nan 8.240 nan 0.000 0.518 5 P HA 0.144 nan 4.420 nan 0.000 0.271 5 P C -0.746 176.560 177.300 0.010 0.000 1.216 5 P CA -0.525 62.573 63.100 -0.003 0.000 0.771 5 P CB 0.691 32.279 31.700 -0.188 0.000 0.864 6 Q N 2.281 122.104 119.800 0.038 0.000 2.245 6 Q HA 0.554 4.953 4.340 0.098 0.000 0.256 6 Q C -0.068 175.940 176.000 0.013 0.000 0.942 6 Q CA -0.573 55.245 55.803 0.025 0.000 0.896 6 Q CB 1.837 30.591 28.738 0.028 0.000 1.272 6 Q HN 0.487 nan 8.270 nan 0.000 0.442 7 I N 1.866 122.455 120.570 0.031 0.000 2.447 7 I HA 0.276 4.505 4.170 0.098 0.000 0.287 7 I C -0.413 175.770 176.117 0.110 0.000 1.023 7 I CA -0.501 60.830 61.300 0.051 0.000 1.083 7 I CB 1.740 39.757 38.000 0.029 0.000 1.245 7 I HN 0.295 nan 8.210 nan 0.000 0.434 8 Q N 5.408 125.320 119.800 0.187 0.000 2.325 8 Q HA 0.562 4.961 4.340 0.098 0.000 0.270 8 Q C -1.251 174.980 176.000 0.385 0.000 1.020 8 Q CA -0.691 55.288 55.803 0.293 0.000 0.785 8 Q CB 3.188 32.120 28.738 0.323 0.000 1.259 8 Q HN 0.412 nan 8.270 nan 0.000 0.452 9 V N 4.195 124.303 119.914 0.323 0.000 2.384 9 V HA 0.536 4.715 4.120 0.098 0.000 0.287 9 V C -0.979 175.345 176.094 0.383 0.000 1.020 9 V CA -0.715 61.716 62.300 0.218 0.000 0.850 9 V CB -0.072 31.860 31.823 0.182 0.000 0.987 9 V HN 0.665 nan 8.190 nan 0.000 0.436 10 Y N 1.821 122.184 120.300 0.105 0.000 2.597 10 Y HA 0.808 5.415 4.550 0.095 0.000 0.340 10 Y C -0.076 175.809 175.900 -0.025 0.000 1.097 10 Y CA -1.415 56.770 58.100 0.142 0.000 1.037 10 Y CB 1.288 39.808 38.460 0.099 0.000 1.305 10 Y HN 0.540 nan 8.280 nan 0.000 0.463 11 S N 0.970 116.771 115.700 0.169 0.000 2.616 11 S HA 0.432 4.961 4.470 0.098 0.000 0.277 11 S C 0.782 175.431 174.600 0.081 0.000 1.234 11 S CA -0.584 57.633 58.200 0.028 0.000 1.028 11 S CB 1.990 65.338 63.200 0.246 0.000 0.988 11 S HN 0.937 nan 8.310 nan 0.000 0.522 12 R N 1.279 121.760 120.500 -0.030 0.000 2.066 12 R HA 0.053 4.452 4.340 0.098 0.000 0.232 12 R C 0.420 176.531 176.300 -0.315 0.000 1.131 12 R CA 1.509 57.496 56.100 -0.188 0.000 0.955 12 R CB -0.422 29.693 30.300 -0.308 0.000 0.851 12 R HN 0.857 nan 8.270 nan 0.000 0.432 13 H N -0.803 118.319 119.070 0.087 0.000 2.710 13 H HA 0.360 4.976 4.556 0.099 0.000 0.361 13 H C -2.275 173.117 175.328 0.108 0.000 1.175 13 H CA -2.734 53.359 56.048 0.075 0.000 1.206 13 H CB 0.879 30.666 29.762 0.041 0.000 1.750 13 H HN -0.058 nan 8.280 nan 0.000 0.553 14 P HA -0.027 nan 4.420 nan 0.000 0.256 14 P C -2.270 175.136 177.300 0.178 0.000 1.173 14 P CA -0.526 62.678 63.100 0.174 0.000 0.768 14 P CB -0.404 31.369 31.700 0.121 0.000 0.758 15 P HA 0.035 nan 4.420 nan 0.000 0.266 15 P C -0.471 176.909 177.300 0.134 0.000 1.195 15 P CA 0.390 63.628 63.100 0.230 0.000 0.768 15 P CB 0.694 32.661 31.700 0.445 0.000 0.838 16 E N 0.833 121.076 120.200 0.070 0.000 2.347 16 E HA 0.266 4.675 4.350 0.098 0.000 0.285 16 E C -1.046 175.563 176.600 0.015 0.000 0.925 16 E CA -1.001 55.427 56.400 0.046 0.000 0.779 16 E CB 0.661 30.378 29.700 0.027 0.000 1.233 16 E HN 0.141 nan 8.360 nan 0.000 0.414 17 N N 1.664 120.384 118.700 0.033 0.000 2.447 17 N HA 0.232 5.031 4.740 0.098 0.000 0.263 17 N C 0.988 176.496 175.510 -0.003 0.000 1.226 17 N CA 1.688 54.754 53.050 0.026 0.000 0.906 17 N CB 1.173 39.688 38.487 0.047 0.000 1.060 17 N HN 0.985 nan 8.380 nan 0.000 0.468 18 G N 1.497 110.282 108.800 -0.025 0.000 2.234 18 G HA2 -0.237 3.782 3.960 0.098 0.000 0.235 18 G HA3 -0.237 3.782 3.960 0.098 0.000 0.235 18 G C -0.113 174.750 174.900 -0.061 0.000 0.997 18 G CA -0.205 44.876 45.100 -0.032 0.000 0.623 18 G HN 0.486 nan 8.290 nan 0.000 0.514 19 K N 1.786 122.136 120.400 -0.083 0.000 2.234 19 K HA 0.444 4.823 4.320 0.098 0.000 0.277 19 K C -2.573 173.924 176.600 -0.170 0.000 1.038 19 K CA -1.890 54.336 56.287 -0.102 0.000 0.888 19 K CB 1.730 34.182 32.500 -0.079 0.000 1.091 19 K HN 0.031 nan 8.250 nan 0.000 0.467 20 P HA -0.126 nan 4.420 nan 0.000 0.263 20 P C -0.275 176.932 177.300 -0.155 0.000 1.162 20 P CA 0.762 63.769 63.100 -0.155 0.000 0.758 20 P CB 0.412 32.060 31.700 -0.087 0.000 0.773 21 N N 2.015 120.617 118.700 -0.164 0.000 3.039 21 N HA 0.500 5.299 4.740 0.098 0.000 0.257 21 N C -1.524 174.122 175.510 0.227 0.000 1.497 21 N CA -0.526 52.529 53.050 0.008 0.000 0.861 21 N CB 1.339 39.702 38.487 -0.207 0.000 1.479 21 N HN 0.087 nan 8.380 nan 0.000 0.547 22 I N 1.625 122.381 120.570 0.311 0.000 2.498 22 I HA 0.347 4.576 4.170 0.098 0.000 0.290 22 I C -0.754 175.334 176.117 -0.049 0.000 1.032 22 I CA -0.740 60.669 61.300 0.181 0.000 1.073 22 I CB 2.115 40.153 38.000 0.063 0.000 1.251 22 I HN 0.319 nan 8.210 nan 0.000 0.426 23 L N 7.721 128.664 121.223 -0.466 0.000 2.282 23 L HA 0.526 4.925 4.340 0.098 0.000 0.288 23 L C -0.658 175.867 176.870 -0.574 0.000 1.033 23 L CA -0.027 54.230 54.840 -0.972 0.000 0.807 23 L CB 0.709 41.703 42.059 -1.774 0.000 1.209 23 L HN 0.479 nan 8.230 nan 0.000 0.423 24 N N 3.628 121.938 118.700 -0.651 0.000 2.405 24 N HA 0.392 5.191 4.740 0.098 0.000 0.299 24 N C -1.281 173.895 175.510 -0.556 0.000 1.075 24 N CA -0.333 52.341 53.050 -0.627 0.000 0.884 24 N CB 1.875 39.760 38.487 -1.003 0.000 1.194 24 N HN 0.618 nan 8.380 nan 0.000 0.491 25 c N 3.211 121.662 118.600 -0.248 0.000 2.364 25 c HA 0.514 5.143 4.570 0.098 0.000 0.324 25 c C -1.326 172.843 174.090 0.132 0.000 1.234 25 c CA -0.665 55.625 56.329 -0.065 0.000 1.417 25 c CB -0.914 41.562 42.510 -0.057 0.000 2.101 25 c HN 0.698 nan 8.230 nan 0.000 0.466 26 Y N 5.700 126.055 120.300 0.092 0.000 2.326 26 Y HA 0.661 5.278 4.550 0.112 0.000 0.329 26 Y C -0.968 175.040 175.900 0.180 0.000 0.973 26 Y CA -0.855 57.355 58.100 0.182 0.000 1.162 26 Y CB 1.467 40.113 38.460 0.310 0.000 1.147 26 Y HN 0.522 nan 8.280 nan 0.000 0.456 27 V N 6.634 126.495 119.914 -0.088 0.000 2.357 27 V HA 0.535 4.714 4.120 0.098 0.000 0.284 27 V C -0.068 176.022 176.094 -0.006 0.000 1.018 27 V CA -0.327 61.940 62.300 -0.054 0.000 0.841 27 V CB 1.104 32.905 31.823 -0.036 0.000 0.991 27 V HN 0.874 nan 8.190 nan 0.000 0.437 28 T N 1.245 115.773 114.554 -0.044 0.000 2.926 28 T HA 0.646 5.055 4.350 0.098 0.000 0.289 28 T C 0.081 174.887 174.700 0.176 0.000 1.054 28 T CA -0.525 61.578 62.100 0.006 0.000 1.015 28 T CB 1.957 70.705 68.868 -0.200 0.000 1.167 28 T HN 0.406 nan 8.240 nan 0.000 0.526 29 Q N -1.159 118.692 119.800 0.086 0.000 2.374 29 Q HA -0.144 4.255 4.340 0.098 0.000 0.218 29 Q C -0.289 175.775 176.000 0.107 0.000 0.691 29 Q CA 1.166 57.009 55.803 0.067 0.000 1.340 29 Q CB -2.435 26.341 28.738 0.064 0.000 1.498 29 Q HN 0.792 nan 8.270 nan 0.000 0.739 30 F N -0.921 119.058 119.950 0.048 0.000 2.368 30 F HA 0.767 5.333 4.527 0.066 0.000 0.315 30 F C 0.192 176.152 175.800 0.267 0.000 1.145 30 F CA -0.392 57.598 58.000 -0.016 0.000 1.095 30 F CB 0.808 39.619 39.000 -0.314 0.000 1.286 30 F HN 0.130 nan 8.300 nan 0.000 0.530 31 H N 0.077 119.354 119.070 0.344 0.000 3.153 31 H HA 0.323 4.927 4.556 0.079 0.000 0.323 31 H C -3.084 172.532 175.328 0.481 0.000 1.096 31 H CA -1.467 54.822 56.048 0.400 0.000 1.385 31 H CB 2.204 32.117 29.762 0.252 0.000 2.027 31 H HN 0.513 nan 8.280 nan 0.000 0.499 32 P HA 0.168 nan 4.420 nan 0.000 0.277 32 P C -2.358 174.861 177.300 -0.135 0.000 1.271 32 P CA -1.519 61.405 63.100 -0.293 0.000 0.795 32 P CB 0.746 32.400 31.700 -0.077 0.000 1.101 33 P HA -0.071 nan 4.420 nan 0.000 0.226 33 P C 0.350 177.429 177.300 -0.369 0.000 1.153 33 P CA 1.224 63.797 63.100 -0.879 0.000 0.777 33 P CB -0.396 30.263 31.700 -1.735 0.000 0.794 34 H N 0.368 119.366 119.070 -0.121 0.000 2.848 34 H HA 0.324 4.937 4.556 0.094 0.000 0.341 34 H C 0.454 175.734 175.328 -0.080 0.000 1.060 34 H CA 0.362 56.346 56.048 -0.106 0.000 1.444 34 H CB 0.694 30.369 29.762 -0.146 0.000 1.446 34 H HN 0.094 nan 8.280 nan 0.000 0.583 35 I N 1.322 121.896 120.570 0.007 0.000 2.763 35 I HA 0.064 4.293 4.170 0.098 0.000 0.292 35 I C -1.355 174.723 176.117 -0.066 0.000 1.610 35 I CA -0.402 60.867 61.300 -0.051 0.000 1.002 35 I CB 2.564 40.429 38.000 -0.226 0.000 1.416 35 I HN 0.587 nan 8.210 nan 0.000 0.479 36 E N 7.337 127.496 120.200 -0.068 0.000 2.165 36 E HA 0.536 4.945 4.350 0.098 0.000 0.266 36 E C -1.556 174.998 176.600 -0.077 0.000 0.889 36 E CA -0.657 55.707 56.400 -0.061 0.000 0.756 36 E CB 1.468 31.142 29.700 -0.044 0.000 1.131 36 E HN 0.471 nan 8.360 nan 0.000 0.411 37 I N 4.072 124.597 120.570 -0.074 0.000 2.339 37 I HA 0.222 4.451 4.170 0.098 0.000 0.290 37 I C -0.176 175.906 176.117 -0.058 0.000 0.994 37 I CA -0.531 60.725 61.300 -0.073 0.000 1.191 37 I CB 1.584 39.543 38.000 -0.069 0.000 1.343 37 I HN 0.396 nan 8.210 nan 0.000 0.458 38 Q N 6.638 126.403 119.800 -0.059 0.000 2.316 38 Q HA 0.586 4.985 4.340 0.098 0.000 0.264 38 Q C -0.962 175.002 176.000 -0.060 0.000 0.987 38 Q CA -0.636 55.134 55.803 -0.054 0.000 0.852 38 Q CB 2.845 31.554 28.738 -0.049 0.000 1.287 38 Q HN 0.560 nan 8.270 nan 0.000 0.448 39 M N 3.503 123.069 119.600 -0.055 0.000 2.209 39 M HA 0.451 4.990 4.480 0.098 0.000 0.355 39 M C -0.873 175.411 176.300 -0.025 0.000 1.171 39 M CA -0.375 54.894 55.300 -0.052 0.000 1.069 39 M CB 0.809 33.367 32.600 -0.069 0.000 1.622 39 M HN 0.370 nan 8.290 nan 0.000 0.459 40 L N 2.684 123.896 121.223 -0.018 0.000 2.362 40 L HA 0.585 4.984 4.340 0.098 0.000 0.271 40 L C -0.353 176.521 176.870 0.007 0.000 1.002 40 L CA -0.777 54.053 54.840 -0.016 0.000 0.818 40 L CB 2.136 44.162 42.059 -0.055 0.000 1.298 40 L HN 0.631 nan 8.230 nan 0.000 0.420 41 K N 2.752 123.130 120.400 -0.036 0.000 2.307 41 K HA 0.272 4.651 4.320 0.098 0.000 0.263 41 K C -0.195 176.325 176.600 -0.134 0.000 0.973 41 K CA -0.526 55.651 56.287 -0.183 0.000 0.846 41 K CB 0.725 33.140 32.500 -0.140 0.000 1.100 41 K HN 0.625 nan 8.250 nan 0.000 0.438 42 N N 3.163 121.773 118.700 -0.149 0.000 2.693 42 N HA -0.253 4.547 4.740 0.098 0.000 0.250 42 N C 0.608 176.119 175.510 0.000 0.000 1.033 42 N CA 1.514 54.537 53.050 -0.045 0.000 0.747 42 N CB -1.299 37.154 38.487 -0.057 0.000 0.964 42 N HN 1.088 nan 8.380 nan 0.000 0.540 43 G N -1.545 107.261 108.800 0.011 0.000 2.205 43 G HA2 -0.364 3.655 3.960 0.098 0.000 0.261 43 G HA3 -0.364 3.655 3.960 0.098 0.000 0.261 43 G C 0.016 174.913 174.900 -0.005 0.000 0.980 43 G CA 0.767 45.875 45.100 0.013 0.000 0.632 43 G HN 0.520 nan 8.290 nan 0.000 0.533 44 K N 0.903 121.295 120.400 -0.014 0.000 2.201 44 K HA 0.385 4.764 4.320 0.098 0.000 0.278 44 K C 0.550 177.142 176.600 -0.013 0.000 1.027 44 K CA -0.502 55.778 56.287 -0.012 0.000 0.909 44 K CB 1.388 33.881 32.500 -0.010 0.000 1.062 44 K HN 0.383 nan 8.250 nan 0.000 0.465 45 K N 3.696 124.088 120.400 -0.013 0.000 2.401 45 K HA 0.083 4.462 4.320 0.098 0.000 0.278 45 K C -0.424 176.173 176.600 -0.005 0.000 1.018 45 K CA -0.067 56.212 56.287 -0.014 0.000 0.981 45 K CB 0.357 32.846 32.500 -0.018 0.000 0.933 45 K HN 0.455 nan 8.250 nan 0.000 0.477 46 I N 6.722 127.292 120.570 -0.001 0.000 2.416 46 I HA 0.086 4.315 4.170 0.098 0.000 0.288 46 I C -1.490 174.625 176.117 -0.003 0.000 1.051 46 I CA -2.245 59.062 61.300 0.013 0.000 1.375 46 I CB 1.255 39.275 38.000 0.034 0.000 1.407 46 I HN 0.728 nan 8.210 nan 0.000 0.516 47 P HA -0.099 nan 4.420 nan 0.000 0.212 47 P C 0.627 177.915 177.300 -0.020 0.000 1.180 47 P CA 1.216 64.311 63.100 -0.008 0.000 0.906 47 P CB 0.149 31.848 31.700 -0.001 0.000 0.782 48 K N -0.089 120.299 120.400 -0.019 0.000 2.665 48 K HA 0.143 4.522 4.320 0.098 0.000 0.214 48 K C -0.384 176.173 176.600 -0.071 0.000 1.032 48 K CA -0.217 56.050 56.287 -0.033 0.000 1.198 48 K CB -0.505 31.984 32.500 -0.019 0.000 0.941 48 K HN -0.032 nan 8.250 nan 0.000 0.491 49 V N 3.209 123.073 119.914 -0.084 0.000 2.458 49 V HA -0.061 4.118 4.120 0.098 0.000 0.287 49 V C 0.573 176.560 176.094 -0.179 0.000 1.009 49 V CA 0.308 62.525 62.300 -0.139 0.000 1.091 49 V CB 0.151 31.910 31.823 -0.106 0.000 0.960 49 V HN 0.259 nan 8.190 nan 0.000 0.476 50 E N 5.902 125.903 120.200 -0.331 0.000 2.283 50 E HA 0.440 4.849 4.350 0.098 0.000 0.278 50 E C -0.476 175.978 176.600 -0.244 0.000 1.027 50 E CA -0.406 55.800 56.400 -0.323 0.000 0.843 50 E CB 1.530 30.928 29.700 -0.502 0.000 1.062 50 E HN 0.473 nan 8.360 nan 0.000 0.401 51 M N 1.121 120.674 119.600 -0.078 0.000 2.508 51 M HA 0.255 4.794 4.480 0.098 0.000 0.327 51 M C 0.432 176.775 176.300 0.071 0.000 1.160 51 M CA -0.855 54.452 55.300 0.012 0.000 0.980 51 M CB 1.589 34.196 32.600 0.011 0.000 1.693 51 M HN 0.431 nan 8.290 nan 0.000 0.452 52 S N 0.371 116.146 115.700 0.125 0.000 2.655 52 S HA 0.345 4.874 4.470 0.098 0.000 0.265 52 S C -0.264 174.394 174.600 0.098 0.000 1.240 52 S CA -0.767 57.511 58.200 0.129 0.000 0.986 52 S CB 0.718 64.023 63.200 0.175 0.000 0.985 52 S HN 0.582 nan 8.310 nan 0.000 0.562 53 D N 0.679 121.127 120.400 0.080 0.000 2.362 53 D HA 0.160 4.859 4.640 0.098 0.000 0.242 53 D C 0.058 176.390 176.300 0.053 0.000 1.132 53 D CA 0.116 54.149 54.000 0.054 0.000 0.907 53 D CB 0.426 41.249 40.800 0.038 0.000 1.195 53 D HN 0.587 nan 8.370 nan 0.000 0.429 54 M N 1.140 120.764 119.600 0.041 0.000 2.242 54 M HA 0.179 4.718 4.480 0.098 0.000 0.344 54 M C 0.157 176.439 176.300 -0.029 0.000 1.140 54 M CA 0.509 55.830 55.300 0.034 0.000 1.160 54 M CB 0.727 33.360 32.600 0.055 0.000 1.491 54 M HN 0.274 nan 8.290 nan 0.000 0.459 55 S N 2.100 117.671 115.700 -0.214 0.000 2.776 55 S HA 0.875 5.404 4.470 0.098 0.000 0.292 55 S C -1.748 172.549 174.600 -0.505 0.000 1.187 55 S CA -0.747 57.204 58.200 -0.415 0.000 0.834 55 S CB 1.254 64.099 63.200 -0.592 0.000 1.199 55 S HN 0.616 nan 8.310 nan 0.000 0.514 56 F N 0.309 119.943 119.950 -0.527 0.000 2.631 56 F HA 0.817 5.405 4.527 0.103 0.000 0.308 56 F C -0.219 175.535 175.800 -0.077 0.000 1.097 56 F CA -0.836 56.895 58.000 -0.448 0.000 0.952 56 F CB 0.813 39.384 39.000 -0.714 0.000 1.307 56 F HN 0.531 nan 8.300 nan 0.000 0.450 57 S N 0.641 116.504 115.700 0.272 0.000 2.713 57 S HA 0.355 4.884 4.470 0.098 0.000 0.277 57 S C 0.838 175.405 174.600 -0.055 0.000 1.168 57 S CA -0.657 57.622 58.200 0.131 0.000 0.994 57 S CB 1.346 64.616 63.200 0.116 0.000 1.054 57 S HN 0.895 nan 8.310 nan 0.000 0.555 58 K N 0.604 120.911 120.400 -0.155 0.000 2.211 58 K HA -0.164 4.215 4.320 0.098 0.000 0.204 58 K C 1.095 177.450 176.600 -0.408 0.000 1.047 58 K CA 1.718 57.827 56.287 -0.297 0.000 0.935 58 K CB -0.356 32.035 32.500 -0.181 0.000 0.728 58 K HN 0.812 nan 8.250 nan 0.000 0.452 59 D N -2.036 118.236 120.400 -0.212 0.000 2.328 59 D HA -0.120 4.579 4.640 0.098 0.000 0.221 59 D C -0.093 176.236 176.300 0.049 0.000 1.072 59 D CA 0.092 54.042 54.000 -0.083 0.000 0.850 59 D CB -0.155 40.648 40.800 0.005 0.000 0.922 59 D HN 0.348 nan 8.370 nan 0.000 0.516 60 W N 0.303 121.578 121.300 -0.042 0.000 1.128 60 W HA -0.264 4.448 4.660 0.085 0.000 0.234 60 W C 0.451 176.713 176.519 -0.428 0.000 0.970 60 W CA 0.512 57.697 57.345 -0.268 0.000 0.378 60 W CB -2.349 26.922 29.460 -0.315 0.000 1.973 60 W HN 0.153 nan 8.180 nan 0.000 1.173 61 S N 0.901 116.566 115.700 -0.059 0.000 2.580 61 S HA 0.596 5.125 4.470 0.098 0.000 0.274 61 S C -0.278 174.163 174.600 -0.264 0.000 1.329 61 S CA -0.601 57.528 58.200 -0.120 0.000 1.036 61 S CB 0.834 64.027 63.200 -0.011 0.000 0.919 61 S HN 0.062 nan 8.310 nan 0.000 0.515 62 F N 1.816 121.546 119.950 -0.367 0.000 2.371 62 F HA 0.542 5.114 4.527 0.076 0.000 0.329 62 F C 0.281 175.720 175.800 -0.601 0.000 1.107 62 F CA -0.488 57.159 58.000 -0.589 0.000 1.137 62 F CB 0.737 39.193 39.000 -0.907 0.000 1.214 62 F HN 0.754 nan 8.300 nan 0.000 0.536 63 Y N 0.943 121.238 120.300 -0.009 0.000 2.588 63 Y HA 0.825 5.430 4.550 0.091 0.000 0.343 63 Y C -1.608 174.471 175.900 0.298 0.000 1.065 63 Y CA -2.208 55.970 58.100 0.130 0.000 1.038 63 Y CB 1.492 39.981 38.460 0.049 0.000 1.297 63 Y HN 0.572 nan 8.280 nan 0.000 0.467 64 I N 2.347 123.247 120.570 0.551 0.000 2.743 64 I HA 0.517 4.747 4.170 0.098 0.000 0.292 64 I C -2.383 174.011 176.117 0.462 0.000 1.343 64 I CA -0.858 60.700 61.300 0.430 0.000 1.038 64 I CB 2.002 40.196 38.000 0.323 0.000 1.311 64 I HN 0.817 nan 8.210 nan 0.000 0.426 65 L N 7.741 129.220 121.223 0.426 0.000 2.272 65 L HA 0.909 5.308 4.340 0.098 0.000 0.289 65 L C -0.412 176.591 176.870 0.221 0.000 1.032 65 L CA 0.039 55.101 54.840 0.370 0.000 0.810 65 L CB 1.009 43.240 42.059 0.286 0.000 1.205 65 L HN 0.732 nan 8.230 nan 0.000 0.422 66 A N 5.040 127.951 122.820 0.151 0.000 2.312 66 A HA 0.787 5.166 4.320 0.098 0.000 0.328 66 A C -1.010 176.602 177.584 0.047 0.000 1.158 66 A CA -0.377 51.692 52.037 0.054 0.000 0.821 66 A CB 0.560 19.556 19.000 -0.006 0.000 1.170 66 A HN 0.939 nan 8.150 nan 0.000 0.490 67 H N -0.360 118.660 119.070 -0.083 0.000 3.046 67 H HA 0.736 5.350 4.556 0.097 0.000 0.363 67 H C -1.817 173.446 175.328 -0.110 0.000 1.203 67 H CA -0.154 55.811 56.048 -0.137 0.000 1.169 67 H CB 1.411 31.095 29.762 -0.129 0.000 1.851 67 H HN 0.655 nan 8.280 nan 0.000 0.546 68 T N 1.229 115.723 114.554 -0.100 0.000 2.896 68 T HA 0.271 4.680 4.350 0.098 0.000 0.297 68 T C -0.883 173.829 174.700 0.020 0.000 1.108 68 T CA -0.656 61.395 62.100 -0.082 0.000 1.004 68 T CB 1.751 70.567 68.868 -0.087 0.000 1.159 68 T HN 0.695 nan 8.240 nan 0.000 0.499 69 E N 1.685 121.926 120.200 0.068 0.000 2.398 69 E HA 0.479 4.888 4.350 0.098 0.000 0.263 69 E C -0.842 175.864 176.600 0.175 0.000 1.046 69 E CA -0.139 56.333 56.400 0.119 0.000 0.908 69 E CB 0.499 30.247 29.700 0.080 0.000 0.963 69 E HN 0.449 nan 8.360 nan 0.000 0.431 70 F N -0.902 118.962 119.950 -0.143 0.000 2.654 70 F HA 0.306 4.894 4.527 0.101 0.000 0.314 70 F C -1.186 174.504 175.800 -0.184 0.000 1.116 70 F CA -1.149 56.723 58.000 -0.214 0.000 1.017 70 F CB 1.188 39.873 39.000 -0.525 0.000 1.285 70 F HN 0.204 nan 8.300 nan 0.000 0.448 71 T N 5.515 119.861 114.554 -0.346 0.000 2.801 71 T HA 0.593 5.002 4.350 0.098 0.000 0.306 71 T C -2.770 171.713 174.700 -0.362 0.000 1.020 71 T CA -1.868 59.973 62.100 -0.431 0.000 0.948 71 T CB 0.791 69.556 68.868 -0.172 0.000 0.962 71 T HN 0.632 nan 8.240 nan 0.000 0.465 72 P HA 0.299 nan 4.420 nan 0.000 0.271 72 P C -0.241 177.109 177.300 0.084 0.000 1.216 72 P CA -0.043 62.983 63.100 -0.122 0.000 0.776 72 P CB 0.975 32.613 31.700 -0.104 0.000 0.881 73 T N -2.133 112.561 114.554 0.234 0.000 2.864 73 T HA 0.298 4.707 4.350 0.098 0.000 0.289 73 T C 1.030 175.832 174.700 0.169 0.000 1.082 73 T CA -0.691 61.501 62.100 0.153 0.000 1.009 73 T CB 1.374 70.316 68.868 0.123 0.000 1.234 73 T HN 0.283 nan 8.240 nan 0.000 0.526 74 E N 0.222 120.486 120.200 0.107 0.000 2.160 74 E HA -0.117 4.292 4.350 0.098 0.000 0.195 74 E C 1.710 178.365 176.600 0.091 0.000 0.991 74 E CA 1.879 58.331 56.400 0.087 0.000 0.810 74 E CB -0.104 29.629 29.700 0.054 0.000 0.742 74 E HN 0.851 nan 8.360 nan 0.000 0.466 75 T N -2.117 112.493 114.554 0.093 0.000 3.001 75 T HA 0.071 4.480 4.350 0.098 0.000 0.251 75 T C 0.355 175.102 174.700 0.078 0.000 1.040 75 T CA -0.394 61.749 62.100 0.071 0.000 0.985 75 T CB 0.321 69.216 68.868 0.046 0.000 1.011 75 T HN -0.183 nan 8.240 nan 0.000 0.509 76 D N 3.547 124.019 120.400 0.121 0.000 2.256 76 D HA 0.348 5.047 4.640 0.098 0.000 0.250 76 D C 0.365 176.740 176.300 0.125 0.000 1.093 76 D CA 0.194 54.227 54.000 0.056 0.000 0.882 76 D CB 1.802 42.629 40.800 0.044 0.000 1.185 76 D HN 0.463 nan 8.370 nan 0.000 0.437 77 T N -0.394 114.167 114.554 0.013 0.000 2.929 77 T HA 0.615 5.024 4.350 0.098 0.000 0.284 77 T C -0.753 173.957 174.700 0.017 0.000 1.014 77 T CA -0.577 61.628 62.100 0.174 0.000 1.051 77 T CB 0.867 69.853 68.868 0.196 0.000 1.028 77 T HN 0.229 nan 8.240 nan 0.000 0.485 78 Y N 0.039 120.575 120.300 0.394 0.000 2.457 78 Y HA 0.678 5.286 4.550 0.097 0.000 0.343 78 Y C 0.189 176.195 175.900 0.178 0.000 0.994 78 Y CA -0.875 57.368 58.100 0.239 0.000 1.031 78 Y CB 2.361 40.917 38.460 0.160 0.000 1.246 78 Y HN 1.183 nan 8.280 nan 0.000 0.449 79 A N 1.084 123.975 122.820 0.117 0.000 2.485 79 A HA 0.783 5.162 4.320 0.098 0.000 0.292 79 A C -1.673 175.853 177.584 -0.098 0.000 1.147 79 A CA -0.739 51.229 52.037 -0.114 0.000 0.750 79 A CB 1.452 20.129 19.000 -0.539 0.000 1.331 79 A HN 0.810 nan 8.150 nan 0.000 0.419 80 c N 0.817 119.340 118.600 -0.128 0.000 2.346 80 c HA 0.769 5.398 4.570 0.098 0.000 0.326 80 c C 0.014 174.036 174.090 -0.112 0.000 1.224 80 c CA -0.493 55.778 56.329 -0.096 0.000 1.408 80 c CB -0.112 42.365 42.510 -0.056 0.000 2.089 80 c HN 0.909 nan 8.230 nan 0.000 0.456 81 R N 4.458 124.897 120.500 -0.102 0.000 2.460 81 R HA 0.816 5.215 4.340 0.098 0.000 0.303 81 R C -1.730 174.527 176.300 -0.072 0.000 0.968 81 R CA -0.327 55.719 56.100 -0.090 0.000 0.889 81 R CB 1.317 31.567 30.300 -0.085 0.000 1.123 81 R HN 0.561 nan 8.270 nan 0.000 0.455 82 V N 5.123 124.999 119.914 -0.064 0.000 2.482 82 V HA 0.319 4.498 4.120 0.098 0.000 0.295 82 V C -0.659 175.411 176.094 -0.040 0.000 1.026 82 V CA -0.894 61.364 62.300 -0.071 0.000 0.856 82 V CB 1.789 33.550 31.823 -0.104 0.000 1.001 82 V HN 0.775 nan 8.190 nan 0.000 0.424 83 K N 4.693 125.073 120.400 -0.033 0.000 2.227 83 K HA 0.562 4.941 4.320 0.098 0.000 0.280 83 K C -0.727 175.897 176.600 0.041 0.000 1.041 83 K CA -0.567 55.718 56.287 -0.004 0.000 0.905 83 K CB 1.334 33.822 32.500 -0.021 0.000 1.068 83 K HN 0.743 nan 8.250 nan 0.000 0.470 84 H N 0.422 119.457 119.070 -0.058 0.000 3.037 84 H HA 0.215 4.822 4.556 0.086 0.000 0.355 84 H C 0.041 175.369 175.328 -0.001 0.000 1.263 84 H CA -0.138 55.883 56.048 -0.046 0.000 1.129 84 H CB 2.232 31.953 29.762 -0.070 0.000 1.861 84 H HN 0.590 nan 8.280 nan 0.000 0.546 85 A N 1.889 124.443 122.820 -0.443 0.000 1.972 85 A HA -0.170 4.209 4.320 0.098 0.000 0.219 85 A C 2.093 179.708 177.584 0.053 0.000 1.169 85 A CA 2.049 53.980 52.037 -0.176 0.000 0.635 85 A CB -0.720 18.141 19.000 -0.231 0.000 0.810 85 A HN 0.673 nan 8.150 nan 0.000 0.446 86 S N -1.480 114.407 115.700 0.312 0.000 2.555 86 S HA 0.180 4.709 4.470 0.098 0.000 0.230 86 S C 0.620 175.319 174.600 0.166 0.000 0.978 86 S CA 0.428 58.793 58.200 0.275 0.000 0.934 86 S CB -0.356 63.051 63.200 0.345 0.000 0.766 86 S HN 0.460 nan 8.310 nan 0.000 0.533 87 M N 0.717 120.403 119.600 0.143 0.000 2.253 87 M HA 0.534 5.073 4.480 0.098 0.000 0.314 87 M C 0.947 177.280 176.300 0.056 0.000 1.019 87 M CA -0.407 54.945 55.300 0.087 0.000 0.932 87 M CB 2.093 34.741 32.600 0.080 0.000 1.606 87 M HN 0.149 nan 8.290 nan 0.000 0.430 88 A N 2.374 125.220 122.820 0.042 0.000 2.076 88 A HA -0.090 4.289 4.320 0.098 0.000 0.220 88 A C 0.611 178.209 177.584 0.023 0.000 1.160 88 A CA 1.794 53.848 52.037 0.029 0.000 0.653 88 A CB -0.101 18.914 19.000 0.025 0.000 0.801 88 A HN 0.775 nan 8.150 nan 0.000 0.455 89 E N -1.515 118.701 120.200 0.027 0.000 2.343 89 E HA 0.516 4.925 4.350 0.098 0.000 0.278 89 E C -3.096 173.516 176.600 0.020 0.000 0.910 89 E CA -2.294 54.118 56.400 0.021 0.000 0.757 89 E CB 1.581 31.294 29.700 0.022 0.000 1.218 89 E HN -0.079 nan 8.360 nan 0.000 0.435 90 P HA 0.091 nan 4.420 nan 0.000 0.266 90 P C -1.184 176.117 177.300 0.002 0.000 1.195 90 P CA -0.001 63.100 63.100 0.002 0.000 0.768 90 P CB 0.450 32.145 31.700 -0.008 0.000 0.838 91 K N 1.842 122.238 120.400 -0.007 0.000 2.206 91 K HA 0.457 4.836 4.320 0.098 0.000 0.264 91 K C -0.980 175.602 176.600 -0.030 0.000 0.967 91 K CA -0.351 55.933 56.287 -0.005 0.000 0.844 91 K CB 0.789 33.288 32.500 -0.001 0.000 1.099 91 K HN 0.348 nan 8.250 nan 0.000 0.441 92 T N 2.824 117.360 114.554 -0.030 0.000 2.812 92 T HA 0.284 4.693 4.350 0.098 0.000 0.282 92 T C -1.103 173.557 174.700 -0.067 0.000 0.990 92 T CA -0.743 61.294 62.100 -0.105 0.000 0.960 92 T CB 1.365 70.129 68.868 -0.174 0.000 0.948 92 T HN 0.446 nan 8.240 nan 0.000 0.438 93 V N 3.533 123.398 119.914 -0.082 0.000 2.604 93 V HA 0.697 4.876 4.120 0.098 0.000 0.305 93 V C -1.703 174.385 176.094 -0.009 0.000 1.043 93 V CA -0.845 61.472 62.300 0.028 0.000 0.888 93 V CB 1.083 32.956 31.823 0.083 0.000 0.995 93 V HN 0.799 nan 8.190 nan 0.000 0.429 94 Y N 4.348 124.711 120.300 0.105 0.000 2.308 94 Y HA 0.398 5.008 4.550 0.099 0.000 0.329 94 Y C 0.094 176.122 175.900 0.213 0.000 1.111 94 Y CA -0.015 58.175 58.100 0.150 0.000 1.179 94 Y CB 1.099 39.626 38.460 0.111 0.000 1.201 94 Y HN 0.917 nan 8.280 nan 0.000 0.483 95 W N 5.304 126.724 121.300 0.200 0.000 2.347 95 W HA 0.085 4.803 4.660 0.096 0.000 0.333 95 W C -0.530 176.102 176.519 0.189 0.000 1.383 95 W CA -0.067 57.374 57.345 0.160 0.000 1.283 95 W CB 0.279 29.810 29.460 0.119 0.000 1.253 95 W HN 0.416 nan 8.180 nan 0.000 0.563 96 D N 6.147 126.324 120.400 -0.373 0.000 2.440 96 D HA 0.103 4.802 4.640 0.098 0.000 0.252 96 D C 1.392 177.270 176.300 -0.705 0.000 1.180 96 D CA -0.512 53.203 54.000 -0.475 0.000 0.894 96 D CB 0.874 41.577 40.800 -0.162 0.000 1.111 96 D HN 0.673 nan 8.370 nan 0.000 0.544 97 R N 2.586 122.452 120.500 -1.058 0.000 2.159 97 R HA -0.121 4.278 4.340 0.098 0.000 0.237 97 R C 0.034 176.204 176.300 -0.218 0.000 1.131 97 R CA 1.177 56.880 56.100 -0.661 0.000 0.982 97 R CB 0.098 30.082 30.300 -0.525 0.000 0.868 97 R HN 0.168 nan 8.270 nan 0.000 0.453 98 D N 0.093 120.372 120.400 -0.201 0.000 2.323 98 D HA 0.082 4.781 4.640 0.098 0.000 0.209 98 D C 0.898 177.166 176.300 -0.054 0.000 0.973 98 D CA 0.627 54.571 54.000 -0.092 0.000 0.874 98 D CB 0.176 40.925 40.800 -0.085 0.000 0.930 98 D HN 0.280 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.563 119.600 -0.062 0.000 2.572 99 M HA 0.000 4.539 4.480 0.098 0.000 0.227 99 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 99 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411