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 3kpn_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.157 176.117 0.066 0.000 1.063 1 I CA 0.000 61.307 61.300 0.012 0.000 1.566 1 I CB 0.000 38.012 38.000 0.020 0.000 1.214 2 Q N 2.153 122.013 119.800 0.100 0.000 2.372 2 Q HA 0.604 4.945 4.340 0.001 0.000 0.273 2 Q C -1.371 174.741 176.000 0.185 0.000 1.078 2 Q CA -0.682 55.233 55.803 0.186 0.000 0.806 2 Q CB 2.693 31.542 28.738 0.184 0.000 1.332 2 Q HN 0.171 nan 8.270 nan 0.000 0.435 3 R N 0.743 121.397 120.500 0.256 0.000 2.480 3 R HA 0.430 4.770 4.340 0.001 0.000 0.306 3 R C -0.610 175.782 176.300 0.153 0.000 0.958 3 R CA -0.634 55.579 56.100 0.188 0.000 0.861 3 R CB 2.119 32.528 30.300 0.183 0.000 1.171 3 R HN 0.402 nan 8.270 nan 0.000 0.445 4 T N 4.073 118.679 114.554 0.087 0.000 2.897 4 T HA 0.261 4.611 4.350 0.001 0.000 0.294 4 T C -2.139 172.552 174.700 -0.016 0.000 1.004 4 T CA -1.815 60.287 62.100 0.003 0.000 1.106 4 T CB 0.665 69.558 68.868 0.041 0.000 0.949 4 T HN 0.321 nan 8.240 nan 0.000 0.520 5 P HA 0.181 nan 4.420 nan 0.000 0.271 5 P C -0.676 176.634 177.300 0.017 0.000 1.216 5 P CA -0.192 62.900 63.100 -0.014 0.000 0.771 5 P CB 0.512 32.066 31.700 -0.244 0.000 0.864 6 K N 2.807 123.246 120.400 0.064 0.000 2.185 6 K HA 0.475 4.795 4.320 0.001 0.000 0.271 6 K C 0.059 176.684 176.600 0.043 0.000 1.013 6 K CA -0.430 55.888 56.287 0.052 0.000 0.943 6 K CB 0.493 33.031 32.500 0.063 0.000 0.998 6 K HN 0.447 nan 8.250 nan 0.000 0.468 7 I N 2.323 122.930 120.570 0.060 0.000 2.499 7 I HA 0.190 4.360 4.170 0.001 0.000 0.288 7 I C -0.700 175.509 176.117 0.153 0.000 1.048 7 I CA -0.614 60.736 61.300 0.083 0.000 1.062 7 I CB 1.990 40.018 38.000 0.045 0.000 1.238 7 I HN 0.409 nan 8.210 nan 0.000 0.426 8 Q N 5.178 125.132 119.800 0.256 0.000 2.337 8 Q HA 0.667 5.008 4.340 0.001 0.000 0.270 8 Q C -1.410 174.868 176.000 0.463 0.000 1.043 8 Q CA -0.891 55.122 55.803 0.349 0.000 0.794 8 Q CB 3.585 32.536 28.738 0.355 0.000 1.281 8 Q HN 0.398 nan 8.270 nan 0.000 0.446 9 V N 3.351 123.516 119.914 0.418 0.000 2.448 9 V HA 0.665 4.785 4.120 0.001 0.000 0.295 9 V C -0.986 175.434 176.094 0.544 0.000 1.025 9 V CA -0.706 61.795 62.300 0.335 0.000 0.859 9 V CB 0.417 32.391 31.823 0.252 0.000 0.988 9 V HN 0.780 nan 8.190 nan 0.000 0.431 10 Y N 1.444 121.867 120.300 0.205 0.000 2.741 10 Y HA 0.731 5.282 4.550 0.001 0.000 0.339 10 Y C -0.401 175.523 175.900 0.039 0.000 1.226 10 Y CA -1.189 57.079 58.100 0.280 0.000 1.072 10 Y CB 0.832 39.424 38.460 0.219 0.000 1.331 10 Y HN 0.582 nan 8.280 nan 0.000 0.453 11 S N 0.888 116.756 115.700 0.281 0.000 2.617 11 S HA 0.458 4.928 4.470 0.001 0.000 0.283 11 S C 0.770 175.477 174.600 0.179 0.000 1.189 11 S CA -0.475 57.796 58.200 0.118 0.000 1.036 11 S CB 2.194 65.567 63.200 0.288 0.000 1.014 11 S HN 1.031 nan 8.310 nan 0.000 0.522 12 R N 0.613 121.144 120.500 0.052 0.000 2.073 12 R HA -0.063 4.278 4.340 0.001 0.000 0.234 12 R C 0.184 176.363 176.300 -0.200 0.000 1.134 12 R CA 1.285 57.308 56.100 -0.129 0.000 0.952 12 R CB -0.187 29.922 30.300 -0.318 0.000 0.850 12 R HN 0.780 nan 8.270 nan 0.000 0.433 13 H N -0.626 118.549 119.070 0.175 0.000 2.651 13 H HA 0.350 4.906 4.556 0.000 0.000 0.353 13 H C -2.298 173.128 175.328 0.164 0.000 1.178 13 H CA -2.811 53.320 56.048 0.139 0.000 1.224 13 H CB 0.977 30.805 29.762 0.111 0.000 1.702 13 H HN 0.032 nan 8.280 nan 0.000 0.550 14 P HA 0.024 nan 4.420 nan 0.000 0.264 14 P C -0.603 176.831 177.300 0.223 0.000 1.183 14 P CA 0.009 63.239 63.100 0.217 0.000 0.763 14 P CB 0.283 32.072 31.700 0.148 0.000 0.807 15 A N 3.027 126.013 122.820 0.277 0.000 2.454 15 A HA 0.208 4.529 4.320 0.001 0.000 0.260 15 A C 0.264 177.946 177.584 0.163 0.000 1.106 15 A CA 0.155 52.364 52.037 0.287 0.000 0.780 15 A CB -0.330 18.999 19.000 0.548 0.000 1.044 15 A HN 0.591 nan 8.150 nan 0.000 0.498 16 E N 3.234 123.486 120.200 0.087 0.000 2.265 16 E HA 0.165 4.515 4.350 0.001 0.000 0.262 16 E C -0.999 175.608 176.600 0.012 0.000 0.889 16 E CA -0.846 55.583 56.400 0.047 0.000 0.789 16 E CB 0.712 30.426 29.700 0.024 0.000 1.221 16 E HN 0.749 nan 8.360 nan 0.000 0.414 17 N N 2.059 120.778 118.700 0.032 0.000 2.357 17 N HA 0.026 4.766 4.740 0.001 0.000 0.257 17 N C 0.984 176.485 175.510 -0.014 0.000 1.250 17 N CA 1.724 54.786 53.050 0.019 0.000 0.862 17 N CB 0.829 39.342 38.487 0.043 0.000 1.066 17 N HN 0.904 nan 8.380 nan 0.000 0.468 18 G N 0.910 109.688 108.800 -0.038 0.000 2.184 18 G HA2 -0.326 3.634 3.960 0.001 0.000 0.264 18 G HA3 -0.326 3.634 3.960 0.001 0.000 0.264 18 G C 0.215 175.072 174.900 -0.072 0.000 0.975 18 G CA 0.642 45.714 45.100 -0.046 0.000 0.642 18 G HN 0.668 nan 8.290 nan 0.000 0.536 19 K N 1.081 121.424 120.400 -0.095 0.000 2.265 19 K HA 0.583 4.903 4.320 0.001 0.000 0.267 19 K C 0.529 177.023 176.600 -0.177 0.000 0.994 19 K CA -0.124 56.100 56.287 -0.106 0.000 0.860 19 K CB 0.971 33.427 32.500 -0.073 0.000 1.099 19 K HN 0.096 nan 8.250 nan 0.000 0.448 20 S N 3.377 118.979 115.700 -0.164 0.000 2.552 20 S HA 0.047 4.517 4.470 0.001 0.000 0.289 20 S C -0.333 174.152 174.600 -0.191 0.000 1.304 20 S CA -0.049 58.022 58.200 -0.216 0.000 1.063 20 S CB 0.126 63.225 63.200 -0.168 0.000 0.848 20 S HN 0.796 nan 8.310 nan 0.000 0.499 21 N N 1.709 120.243 118.700 -0.276 0.000 3.316 21 N HA 0.501 5.241 4.740 0.001 0.000 0.300 21 N C -1.999 173.475 175.510 -0.061 0.000 1.567 21 N CA -0.554 52.465 53.050 -0.052 0.000 0.821 21 N CB 0.894 39.288 38.487 -0.154 0.000 1.748 21 N HN 0.490 nan 8.380 nan 0.000 0.603 22 F N 0.943 121.018 119.950 0.208 0.000 2.507 22 F HA 0.482 5.010 4.527 0.001 0.000 0.325 22 F C 0.018 175.804 175.800 -0.024 0.000 1.116 22 F CA -0.762 57.323 58.000 0.141 0.000 0.930 22 F CB 1.588 40.601 39.000 0.021 0.000 1.146 22 F HN 0.205 nan 8.300 nan 0.000 0.447 23 L N 4.771 125.854 121.223 -0.233 0.000 2.276 23 L HA 0.510 4.851 4.340 0.001 0.000 0.286 23 L C -0.861 175.770 176.870 -0.398 0.000 1.061 23 L CA -0.110 54.242 54.840 -0.814 0.000 0.807 23 L CB 0.245 41.396 42.059 -1.513 0.000 1.177 23 L HN 0.452 nan 8.230 nan 0.000 0.429 24 N N 3.647 122.045 118.700 -0.503 0.000 2.362 24 N HA 0.409 5.149 4.740 0.001 0.000 0.298 24 N C -1.428 173.850 175.510 -0.386 0.000 1.048 24 N CA -0.325 52.446 53.050 -0.465 0.000 0.858 24 N CB 1.815 39.739 38.487 -0.938 0.000 1.218 24 N HN 0.621 nan 8.380 nan 0.000 0.488 25 c N 3.658 122.221 118.600 -0.062 0.000 2.316 25 c HA 0.442 5.013 4.570 0.001 0.000 0.324 25 c C -1.057 173.219 174.090 0.311 0.000 1.226 25 c CA -0.738 55.646 56.329 0.092 0.000 1.450 25 c CB -1.188 41.359 42.510 0.061 0.000 2.123 25 c HN 0.665 nan 8.230 nan 0.000 0.454 26 Y N 6.659 127.114 120.300 0.258 0.000 2.353 26 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 26 Y C -0.133 175.943 175.900 0.294 0.000 0.972 26 Y CA -0.674 57.627 58.100 0.336 0.000 1.157 26 Y CB 1.262 39.980 38.460 0.431 0.000 1.157 26 Y HN 0.653 nan 8.280 nan 0.000 0.495 27 V N 3.659 123.562 119.914 -0.020 0.000 2.459 27 V HA 0.929 5.049 4.120 0.001 0.000 0.295 27 V C -0.499 175.610 176.094 0.026 0.000 1.029 27 V CA -0.328 61.962 62.300 -0.017 0.000 0.874 27 V CB 0.792 32.597 31.823 -0.029 0.000 0.985 27 V HN 0.827 nan 8.190 nan 0.000 0.438 28 S N 1.865 117.605 115.700 0.067 0.000 2.638 28 S HA 0.848 5.318 4.470 0.001 0.000 0.274 28 S C 0.610 175.327 174.600 0.194 0.000 1.157 28 S CA -0.015 58.224 58.200 0.065 0.000 0.826 28 S CB 1.281 64.332 63.200 -0.248 0.000 1.139 28 S HN 2.616 nan 8.310 nan 0.000 0.474 29 G N 0.364 109.220 108.800 0.093 0.000 2.153 29 G HA2 -0.199 3.762 3.960 0.001 0.000 0.252 29 G HA3 -0.199 3.762 3.960 0.001 0.000 0.252 29 G C -0.213 174.772 174.900 0.141 0.000 0.994 29 G CA 0.640 45.795 45.100 0.092 0.000 0.698 29 G HN 1.659 nan 8.290 nan 0.000 0.521 30 F N -0.741 119.266 119.950 0.096 0.000 2.432 30 F HA 0.901 5.428 4.527 0.000 0.000 0.329 30 F C 0.069 176.054 175.800 0.310 0.000 1.076 30 F CA -1.741 56.286 58.000 0.045 0.000 1.018 30 F CB 1.472 40.326 39.000 -0.243 0.000 1.201 30 F HN 0.158 nan 8.300 nan 0.000 0.489 31 H N 1.921 121.238 119.070 0.412 0.000 3.087 31 H HA 0.321 4.878 4.556 0.001 0.000 0.348 31 H C -2.989 172.625 175.328 0.477 0.000 1.092 31 H CA -1.505 54.816 56.048 0.456 0.000 1.285 31 H CB 3.106 33.020 29.762 0.254 0.000 1.875 31 H HN 0.473 nan 8.280 nan 0.000 0.512 32 P HA 0.044 nan 4.420 nan 0.000 0.293 32 P C 0.644 177.994 177.300 0.083 0.000 1.298 32 P CA -0.127 63.037 63.100 0.106 0.000 0.757 32 P CB 0.883 32.621 31.700 0.064 0.000 1.262 33 S N -2.734 112.741 115.700 -0.375 0.000 2.496 33 S HA 0.002 4.472 4.470 0.001 0.000 0.224 33 S C 0.508 175.076 174.600 -0.054 0.000 0.996 33 S CA 0.222 58.061 58.200 -0.602 0.000 0.927 33 S CB -0.823 61.565 63.200 -1.353 0.000 0.774 33 S HN 0.310 nan 8.310 nan 0.000 0.524 34 D N 1.663 122.024 120.400 -0.066 0.000 2.417 34 D HA 0.492 5.132 4.640 0.001 0.000 0.250 34 D C -0.520 175.761 176.300 -0.032 0.000 1.166 34 D CA 0.435 54.397 54.000 -0.063 0.000 0.881 34 D CB 0.865 41.598 40.800 -0.111 0.000 1.164 34 D HN 0.380 nan 8.370 nan 0.000 0.467 35 I N 0.973 121.502 120.570 -0.068 0.000 2.841 35 I HA 0.172 4.343 4.170 0.001 0.000 0.298 35 I C -1.355 174.670 176.117 -0.155 0.000 1.304 35 I CA -0.671 60.544 61.300 -0.141 0.000 1.019 35 I CB 2.261 40.018 38.000 -0.405 0.000 1.282 35 I HN 0.144 nan 8.210 nan 0.000 0.432 36 E N 6.004 126.095 120.200 -0.183 0.000 2.176 36 E HA 0.663 5.013 4.350 0.001 0.000 0.267 36 E C -1.968 174.449 176.600 -0.306 0.000 0.893 36 E CA -0.613 55.668 56.400 -0.198 0.000 0.761 36 E CB 1.926 31.545 29.700 -0.135 0.000 1.133 36 E HN 0.393 nan 8.360 nan 0.000 0.409 37 V N 4.712 124.339 119.914 -0.478 0.000 2.525 37 V HA 0.345 4.465 4.120 0.001 0.000 0.299 37 V C -0.865 174.932 176.094 -0.496 0.000 1.034 37 V CA -0.948 60.965 62.300 -0.644 0.000 0.863 37 V CB 1.913 32.957 31.823 -1.299 0.000 0.999 37 V HN 0.725 nan 8.190 nan 0.000 0.423 38 D N 4.286 124.518 120.400 -0.280 0.000 2.362 38 D HA 0.573 5.214 4.640 0.001 0.000 0.247 38 D C -0.639 175.593 176.300 -0.114 0.000 1.050 38 D CA -0.310 53.597 54.000 -0.156 0.000 0.839 38 D CB 2.967 43.709 40.800 -0.096 0.000 1.283 38 D HN 0.315 nan 8.370 nan 0.000 0.477 39 L N 2.169 123.354 121.223 -0.063 0.000 2.289 39 L HA 0.438 4.779 4.340 0.001 0.000 0.285 39 L C -0.182 176.690 176.870 0.002 0.000 1.049 39 L CA -0.628 54.194 54.840 -0.031 0.000 0.804 39 L CB 0.904 42.942 42.059 -0.034 0.000 1.195 39 L HN 0.124 nan 8.230 nan 0.000 0.428 40 L N 3.923 125.162 121.223 0.026 0.000 2.334 40 L HA 0.557 4.897 4.340 0.001 0.000 0.276 40 L C -0.255 176.635 176.870 0.033 0.000 1.014 40 L CA -0.669 54.183 54.840 0.020 0.000 0.815 40 L CB 1.922 43.981 42.059 -0.000 0.000 1.268 40 L HN 0.517 nan 8.230 nan 0.000 0.428 41 K N 3.175 123.556 120.400 -0.032 0.000 2.394 41 K HA 0.262 4.583 4.320 0.001 0.000 0.260 41 K C -0.341 176.146 176.600 -0.188 0.000 0.967 41 K CA -0.489 55.675 56.287 -0.205 0.000 0.855 41 K CB 0.687 33.150 32.500 -0.061 0.000 1.101 41 K HN 0.655 nan 8.250 nan 0.000 0.433 42 N N 3.236 121.787 118.700 -0.249 0.000 2.710 42 N HA -0.237 4.503 4.740 0.001 0.000 0.249 42 N C 0.540 176.007 175.510 -0.073 0.000 1.059 42 N CA 1.528 54.497 53.050 -0.135 0.000 0.720 42 N CB -1.043 37.377 38.487 -0.112 0.000 0.983 42 N HN 1.119 nan 8.380 nan 0.000 0.544 43 G N -1.444 107.321 108.800 -0.059 0.000 2.217 43 G HA2 -0.285 3.676 3.960 0.001 0.000 0.246 43 G HA3 -0.285 3.676 3.960 0.001 0.000 0.246 43 G C -0.292 174.591 174.900 -0.028 0.000 0.990 43 G CA 0.406 45.486 45.100 -0.033 0.000 0.627 43 G HN 0.408 nan 8.290 nan 0.000 0.522 44 E N 0.574 120.755 120.200 -0.032 0.000 2.166 44 E HA 0.397 4.747 4.350 0.001 0.000 0.275 44 E C 0.447 177.040 176.600 -0.013 0.000 0.941 44 E CA -0.928 55.460 56.400 -0.020 0.000 0.784 44 E CB 1.484 31.174 29.700 -0.018 0.000 1.115 44 E HN 0.435 nan 8.360 nan 0.000 0.399 45 R N 3.059 123.552 120.500 -0.011 0.000 2.504 45 R HA 0.026 4.367 4.340 0.001 0.000 0.291 45 R C -0.013 176.290 176.300 0.004 0.000 0.974 45 R CA 0.062 56.157 56.100 -0.008 0.000 1.077 45 R CB 0.028 30.320 30.300 -0.013 0.000 0.926 45 R HN 0.468 nan 8.270 nan 0.000 0.407 46 I N 4.278 124.857 120.570 0.014 0.000 2.529 46 I HA 0.019 4.189 4.170 0.001 0.000 0.284 46 I C 0.593 176.720 176.117 0.017 0.000 1.082 46 I CA 0.244 61.559 61.300 0.026 0.000 1.406 46 I CB 1.082 39.107 38.000 0.041 0.000 1.405 46 I HN 0.546 nan 8.210 nan 0.000 0.548 47 E N 5.913 126.123 120.200 0.016 0.000 2.313 47 E HA 0.220 4.571 4.350 0.001 0.000 0.272 47 E C -0.300 176.306 176.600 0.010 0.000 1.038 47 E CA -0.664 55.744 56.400 0.013 0.000 0.863 47 E CB 0.646 30.352 29.700 0.011 0.000 1.060 47 E HN 0.378 nan 8.360 nan 0.000 0.402 48 K N -0.526 119.879 120.400 0.009 0.000 3.129 48 K HA -0.161 4.159 4.320 0.001 0.000 0.273 48 K C -0.589 175.998 176.600 -0.023 0.000 1.123 48 K CA -0.048 56.238 56.287 -0.002 0.000 0.800 48 K CB -1.807 30.691 32.500 -0.004 0.000 1.238 48 K HN 0.247 nan 8.250 nan 0.000 0.492 49 V N 1.470 121.380 119.914 -0.006 0.000 2.655 49 V HA -0.021 4.099 4.120 0.001 0.000 0.300 49 V C 1.029 177.067 176.094 -0.093 0.000 1.044 49 V CA 0.493 62.774 62.300 -0.032 0.000 1.095 49 V CB 1.013 32.869 31.823 0.054 0.000 0.952 49 V HN 0.191 nan 8.190 nan 0.000 0.485 50 E N 2.864 122.843 120.200 -0.368 0.000 2.232 50 E HA 0.662 5.013 4.350 0.001 0.000 0.265 50 E C -0.993 175.240 176.600 -0.611 0.000 1.001 50 E CA -0.669 55.397 56.400 -0.556 0.000 0.870 50 E CB 1.621 30.849 29.700 -0.787 0.000 1.175 50 E HN 0.970 nan 8.360 nan 0.000 0.407 51 H N -2.453 116.326 119.070 -0.486 0.000 2.985 51 H HA 0.505 5.062 4.556 0.001 0.000 0.360 51 H C -0.847 174.424 175.328 -0.095 0.000 1.221 51 H CA -1.184 54.595 56.048 -0.449 0.000 1.121 51 H CB 0.919 30.012 29.762 -1.115 0.000 1.854 51 H HN 0.428 nan 8.280 nan 0.000 0.551 52 S N 0.357 116.125 115.700 0.112 0.000 2.624 52 S HA 0.158 4.628 4.470 0.001 0.000 0.263 52 S C -0.365 174.287 174.600 0.088 0.000 1.287 52 S CA -0.893 57.376 58.200 0.116 0.000 0.990 52 S CB 0.543 63.846 63.200 0.171 0.000 0.950 52 S HN 0.658 nan 8.310 nan 0.000 0.561 53 D N 0.963 121.394 120.400 0.052 0.000 2.350 53 D HA 0.176 4.816 4.640 0.001 0.000 0.249 53 D C 0.058 176.381 176.300 0.039 0.000 1.119 53 D CA -0.327 53.700 54.000 0.044 0.000 0.886 53 D CB 0.570 41.380 40.800 0.018 0.000 1.195 53 D HN 0.493 nan 8.370 nan 0.000 0.437 54 L N 2.563 123.821 121.223 0.058 0.000 2.584 54 L HA 0.023 4.364 4.340 0.001 0.000 0.272 54 L C 0.060 176.943 176.870 0.022 0.000 1.195 54 L CA 0.810 55.684 54.840 0.056 0.000 0.920 54 L CB -0.162 41.943 42.059 0.076 0.000 1.173 54 L HN 0.452 nan 8.230 nan 0.000 0.489 55 S N 3.859 119.474 115.700 -0.142 0.000 2.794 55 S HA 0.882 5.352 4.470 0.001 0.000 0.299 55 S C -0.746 173.656 174.600 -0.330 0.000 1.179 55 S CA -0.716 57.309 58.200 -0.292 0.000 0.838 55 S CB 1.596 64.499 63.200 -0.495 0.000 1.206 55 S HN 0.612 nan 8.310 nan 0.000 0.523 56 F N -1.581 118.181 119.950 -0.315 0.000 2.645 56 F HA 0.882 5.410 4.527 0.001 0.000 0.310 56 F C -0.533 175.289 175.800 0.036 0.000 1.102 56 F CA -0.978 56.887 58.000 -0.224 0.000 0.952 56 F CB 1.000 39.710 39.000 -0.483 0.000 1.326 56 F HN 0.556 nan 8.300 nan 0.000 0.456 57 S N 0.456 116.317 115.700 0.269 0.000 2.707 57 S HA 0.327 4.797 4.470 0.001 0.000 0.276 57 S C 0.768 175.350 174.600 -0.031 0.000 1.179 57 S CA -0.971 57.306 58.200 0.128 0.000 0.992 57 S CB 1.429 64.689 63.200 0.100 0.000 1.030 57 S HN 0.712 nan 8.310 nan 0.000 0.554 58 K N 1.067 121.388 120.400 -0.131 0.000 2.281 58 K HA -0.136 4.184 4.320 0.001 0.000 0.203 58 K C 0.891 177.243 176.600 -0.413 0.000 1.046 58 K CA 1.433 57.551 56.287 -0.280 0.000 0.938 58 K CB -0.230 32.153 32.500 -0.195 0.000 0.737 58 K HN 0.615 nan 8.250 nan 0.000 0.458 59 D N -1.122 119.143 120.400 -0.224 0.000 2.319 59 D HA -0.132 4.509 4.640 0.001 0.000 0.230 59 D C -0.176 176.112 176.300 -0.021 0.000 1.094 59 D CA -0.084 53.828 54.000 -0.145 0.000 0.856 59 D CB -0.447 40.341 40.800 -0.020 0.000 0.915 59 D HN 0.381 nan 8.370 nan 0.000 0.517 60 W N 0.164 121.461 121.300 -0.005 0.000 2.062 60 W HA -0.291 4.369 4.660 0.000 0.000 0.257 60 W C 0.436 176.769 176.519 -0.310 0.000 1.024 60 W CA 0.526 57.755 57.345 -0.192 0.000 0.471 60 W CB -2.473 26.821 29.460 -0.276 0.000 2.039 60 W HN 0.219 nan 8.180 nan 0.000 1.321 61 S N 0.637 116.349 115.700 0.021 0.000 2.584 61 S HA 0.632 5.102 4.470 0.001 0.000 0.273 61 S C -0.178 174.287 174.600 -0.224 0.000 1.311 61 S CA -0.762 57.407 58.200 -0.052 0.000 1.034 61 S CB 0.864 64.088 63.200 0.040 0.000 0.939 61 S HN 0.064 nan 8.310 nan 0.000 0.513 62 F N 1.832 121.588 119.950 -0.323 0.000 2.380 62 F HA 0.526 5.053 4.527 0.000 0.000 0.325 62 F C 0.270 175.701 175.800 -0.614 0.000 1.136 62 F CA -0.488 57.174 58.000 -0.563 0.000 1.171 62 F CB 0.653 39.112 39.000 -0.901 0.000 1.230 62 F HN 0.754 nan 8.300 nan 0.000 0.554 63 Y N -0.364 119.899 120.300 -0.062 0.000 2.534 63 Y HA 0.831 5.382 4.550 0.000 0.000 0.345 63 Y C -2.019 174.047 175.900 0.277 0.000 1.031 63 Y CA -1.826 56.317 58.100 0.071 0.000 1.022 63 Y CB 1.137 39.624 38.460 0.045 0.000 1.292 63 Y HN 0.445 nan 8.280 nan 0.000 0.459 64 L N 3.641 125.166 121.223 0.504 0.000 2.434 64 L HA 0.533 4.873 4.340 0.001 0.000 0.260 64 L C -1.584 175.613 176.870 0.545 0.000 0.983 64 L CA -1.128 53.982 54.840 0.450 0.000 0.820 64 L CB 2.531 44.839 42.059 0.415 0.000 1.361 64 L HN 0.726 nan 8.230 nan 0.000 0.410 65 L N 2.217 123.729 121.223 0.481 0.000 2.287 65 L HA 0.519 4.860 4.340 0.001 0.000 0.287 65 L C -1.298 175.787 176.870 0.359 0.000 1.022 65 L CA 0.082 55.215 54.840 0.488 0.000 0.814 65 L CB 0.773 43.059 42.059 0.378 0.000 1.217 65 L HN 0.255 nan 8.230 nan 0.000 0.420 66 Y N 5.447 125.920 120.300 0.289 0.000 2.342 66 Y HA 0.603 5.154 4.550 0.002 0.000 0.334 66 Y C -0.631 175.384 175.900 0.192 0.000 1.067 66 Y CA -0.171 58.044 58.100 0.191 0.000 1.128 66 Y CB 1.413 39.914 38.460 0.068 0.000 1.200 66 Y HN 0.583 nan 8.280 nan 0.000 0.464 67 Y N -0.761 119.619 120.300 0.134 0.000 2.552 67 Y HA 0.756 5.306 4.550 0.000 0.000 0.337 67 Y C -1.013 174.944 175.900 0.095 0.000 1.094 67 Y CA -1.255 56.881 58.100 0.061 0.000 1.028 67 Y CB 1.786 40.266 38.460 0.034 0.000 1.321 67 Y HN 0.517 nan 8.280 nan 0.000 0.456 68 T N 1.623 116.285 114.554 0.181 0.000 2.923 68 T HA 0.294 4.645 4.350 0.001 0.000 0.311 68 T C -1.391 173.364 174.700 0.091 0.000 1.183 68 T CA -0.682 61.477 62.100 0.098 0.000 1.020 68 T CB 1.465 70.326 68.868 -0.012 0.000 1.165 68 T HN 0.813 nan 8.240 nan 0.000 0.482 69 E N 2.248 122.423 120.200 -0.041 0.000 2.392 69 E HA 0.443 4.793 4.350 0.001 0.000 0.264 69 E C -0.798 175.767 176.600 -0.059 0.000 1.024 69 E CA 0.100 56.295 56.400 -0.341 0.000 0.903 69 E CB 0.498 29.953 29.700 -0.408 0.000 0.963 69 E HN 0.444 nan 8.360 nan 0.000 0.432 70 F N -1.064 118.662 119.950 -0.374 0.000 2.665 70 F HA 0.339 4.867 4.527 0.000 0.000 0.308 70 F C -1.215 174.427 175.800 -0.263 0.000 1.112 70 F CA -1.123 56.692 58.000 -0.308 0.000 0.972 70 F CB 1.104 39.812 39.000 -0.487 0.000 1.295 70 F HN 0.034 nan 8.300 nan 0.000 0.440 71 T N 5.562 119.882 114.554 -0.389 0.000 2.801 71 T HA 0.440 4.791 4.350 0.001 0.000 0.306 71 T C -2.659 171.793 174.700 -0.413 0.000 1.020 71 T CA -1.107 60.730 62.100 -0.438 0.000 0.948 71 T CB 0.841 69.597 68.868 -0.186 0.000 0.962 71 T HN 0.443 nan 8.240 nan 0.000 0.465 72 P HA 0.256 nan 4.420 nan 0.000 0.272 72 P C -0.134 177.197 177.300 0.051 0.000 1.223 72 P CA -0.203 62.778 63.100 -0.198 0.000 0.784 72 P CB 0.716 32.312 31.700 -0.172 0.000 0.923 73 T N -2.627 112.057 114.554 0.216 0.000 2.831 73 T HA 0.283 4.633 4.350 0.001 0.000 0.287 73 T C 1.028 175.835 174.700 0.179 0.000 1.070 73 T CA -0.551 61.640 62.100 0.151 0.000 1.010 73 T CB 1.548 70.488 68.868 0.120 0.000 1.264 73 T HN 0.363 nan 8.240 nan 0.000 0.532 74 E N 0.607 120.875 120.200 0.115 0.000 2.106 74 E HA -0.134 4.216 4.350 0.001 0.000 0.192 74 E C 1.553 178.213 176.600 0.100 0.000 0.984 74 E CA 1.461 57.919 56.400 0.097 0.000 0.806 74 E CB -0.044 29.691 29.700 0.059 0.000 0.750 74 E HN 0.615 nan 8.360 nan 0.000 0.458 75 K N 0.027 120.481 120.400 0.090 0.000 2.334 75 K HA 0.164 4.484 4.320 0.001 0.000 0.195 75 K C -0.132 176.505 176.600 0.062 0.000 1.045 75 K CA 0.223 56.549 56.287 0.065 0.000 1.004 75 K CB 0.003 32.527 32.500 0.040 0.000 0.837 75 K HN -0.058 nan 8.250 nan 0.000 0.510 76 D N 2.755 123.212 120.400 0.094 0.000 2.383 76 D HA 0.061 4.702 4.640 0.001 0.000 0.252 76 D C -0.529 175.778 176.300 0.013 0.000 1.166 76 D CA 0.254 54.261 54.000 0.011 0.000 0.879 76 D CB 0.773 41.598 40.800 0.043 0.000 1.164 76 D HN 0.238 nan 8.370 nan 0.000 0.462 77 E N 1.759 121.880 120.200 -0.132 0.000 2.216 77 E HA 0.315 4.666 4.350 0.001 0.000 0.279 77 E C -0.746 175.708 176.600 -0.244 0.000 0.997 77 E CA -0.579 55.804 56.400 -0.030 0.000 0.817 77 E CB 1.270 30.967 29.700 -0.004 0.000 1.096 77 E HN 0.345 nan 8.360 nan 0.000 0.393 78 Y N 0.391 120.848 120.300 0.262 0.000 2.524 78 Y HA 0.674 5.225 4.550 0.001 0.000 0.344 78 Y C 0.080 176.079 175.900 0.164 0.000 1.012 78 Y CA -0.732 57.472 58.100 0.173 0.000 1.068 78 Y CB 2.245 40.758 38.460 0.088 0.000 1.249 78 Y HN 0.589 nan 8.280 nan 0.000 0.468 79 A N 0.544 123.496 122.820 0.221 0.000 2.609 79 A HA 0.664 4.984 4.320 0.001 0.000 0.291 79 A C -1.842 175.784 177.584 0.071 0.000 1.096 79 A CA -0.730 51.392 52.037 0.140 0.000 0.684 79 A CB 1.064 20.115 19.000 0.085 0.000 1.282 79 A HN 0.825 nan 8.150 nan 0.000 0.412 80 c N 0.524 119.153 118.600 0.049 0.000 2.411 80 c HA 0.872 5.443 4.570 0.001 0.000 0.330 80 c C 0.086 174.162 174.090 -0.024 0.000 1.224 80 c CA -0.416 55.909 56.329 -0.007 0.000 1.770 80 c CB 0.707 43.215 42.510 -0.003 0.000 2.297 80 c HN 0.899 nan 8.230 nan 0.000 0.507 81 R N 4.097 124.558 120.500 -0.065 0.000 2.439 81 R HA 0.754 5.095 4.340 0.001 0.000 0.310 81 R C -1.844 174.386 176.300 -0.117 0.000 0.955 81 R CA -0.328 55.730 56.100 -0.070 0.000 0.853 81 R CB 1.402 31.667 30.300 -0.058 0.000 1.171 81 R HN 0.635 nan 8.270 nan 0.000 0.449 82 V N 4.247 124.097 119.914 -0.106 0.000 2.540 82 V HA 0.432 4.552 4.120 0.001 0.000 0.302 82 V C -0.621 175.410 176.094 -0.104 0.000 1.035 82 V CA -0.956 61.258 62.300 -0.143 0.000 0.873 82 V CB 1.819 33.552 31.823 -0.149 0.000 0.992 82 V HN 0.723 nan 8.190 nan 0.000 0.428 83 N N 2.297 120.930 118.700 -0.113 0.000 2.272 83 N HA 0.538 5.278 4.740 0.001 0.000 0.305 83 N C -1.345 174.149 175.510 -0.027 0.000 1.103 83 N CA -0.424 52.588 53.050 -0.063 0.000 0.791 83 N CB 1.788 40.235 38.487 -0.067 0.000 1.356 83 N HN 0.906 nan 8.380 nan 0.000 0.486 84 H N 1.620 120.622 119.070 -0.113 0.000 3.046 84 H HA 0.161 4.717 4.556 0.000 0.000 0.361 84 H C 0.220 175.520 175.328 -0.047 0.000 1.235 84 H CA -0.484 55.502 56.048 -0.103 0.000 1.146 84 H CB 1.773 31.463 29.762 -0.120 0.000 1.859 84 H HN 0.274 nan 8.280 nan 0.000 0.548 85 V N 3.128 122.747 119.914 -0.491 0.000 2.439 85 V HA -0.266 3.854 4.120 0.001 0.000 0.253 85 V C 2.192 178.269 176.094 -0.029 0.000 1.074 85 V CA 3.247 65.406 62.300 -0.235 0.000 1.076 85 V CB -0.638 31.026 31.823 -0.264 0.000 0.664 85 V HN 0.928 nan 8.190 nan 0.000 0.461 86 T N -2.070 112.580 114.554 0.161 0.000 3.035 86 T HA 0.069 4.419 4.350 0.001 0.000 0.268 86 T C 0.606 175.375 174.700 0.115 0.000 1.109 86 T CA 0.484 62.701 62.100 0.195 0.000 1.119 86 T CB -0.418 68.625 68.868 0.293 0.000 0.900 86 T HN 0.392 nan 8.240 nan 0.000 0.503 87 L N 1.282 122.563 121.223 0.097 0.000 2.295 87 L HA 0.458 4.799 4.340 0.001 0.000 0.285 87 L C 1.531 178.414 176.870 0.022 0.000 1.035 87 L CA -0.620 54.250 54.840 0.051 0.000 0.806 87 L CB 1.752 43.836 42.059 0.042 0.000 1.214 87 L HN -0.006 nan 8.230 nan 0.000 0.426 88 S N 1.191 116.901 115.700 0.015 0.000 2.387 88 S HA -0.013 4.457 4.470 0.001 0.000 0.226 88 S C 0.527 175.125 174.600 -0.002 0.000 1.026 88 S CA 1.124 59.327 58.200 0.005 0.000 0.972 88 S CB 0.133 63.337 63.200 0.006 0.000 0.814 88 S HN 0.651 nan 8.310 nan 0.000 0.477 89 Q N -0.100 119.699 119.800 -0.002 0.000 2.484 89 Q HA 0.527 4.867 4.340 0.001 0.000 0.285 89 Q C -2.850 173.143 176.000 -0.012 0.000 1.097 89 Q CA -1.998 53.800 55.803 -0.009 0.000 0.802 89 Q CB 1.455 30.189 28.738 -0.007 0.000 1.444 89 Q HN 0.019 nan 8.270 nan 0.000 0.429 90 P HA 0.043 nan 4.420 nan 0.000 0.268 90 P C -1.235 176.052 177.300 -0.021 0.000 1.205 90 P CA -0.087 62.995 63.100 -0.028 0.000 0.771 90 P CB 0.468 32.145 31.700 -0.037 0.000 0.858 91 K N 3.507 123.893 120.400 -0.024 0.000 2.211 91 K HA 0.381 4.701 4.320 0.001 0.000 0.275 91 K C -0.544 176.047 176.600 -0.015 0.000 1.024 91 K CA -0.483 55.795 56.287 -0.014 0.000 0.887 91 K CB 0.277 32.771 32.500 -0.011 0.000 1.084 91 K HN 0.418 nan 8.250 nan 0.000 0.463 92 I N 4.577 125.145 120.570 -0.003 0.000 2.336 92 I HA 0.203 4.373 4.170 0.001 0.000 0.292 92 I C -0.624 175.507 176.117 0.023 0.000 0.991 92 I CA -1.036 60.267 61.300 0.005 0.000 1.227 92 I CB 1.762 39.766 38.000 0.007 0.000 1.366 92 I HN 0.232 nan 8.210 nan 0.000 0.466 93 V N 6.854 126.791 119.914 0.037 0.000 2.378 93 V HA 0.283 4.404 4.120 0.001 0.000 0.288 93 V C 0.049 176.202 176.094 0.099 0.000 1.016 93 V CA -0.939 61.400 62.300 0.065 0.000 0.840 93 V CB 1.545 33.413 31.823 0.075 0.000 0.994 93 V HN 0.645 nan 8.190 nan 0.000 0.431 94 K N 3.321 123.782 120.400 0.103 0.000 2.270 94 K HA 0.185 4.505 4.320 0.001 0.000 0.276 94 K C -0.495 176.234 176.600 0.214 0.000 1.023 94 K CA -0.378 55.993 56.287 0.141 0.000 0.955 94 K CB 1.041 33.597 32.500 0.093 0.000 0.975 94 K HN 0.669 nan 8.250 nan 0.000 0.471 95 W N 3.953 125.312 121.300 0.097 0.000 2.303 95 W HA 0.053 4.714 4.660 0.001 0.000 0.318 95 W C -0.570 176.024 176.519 0.125 0.000 1.362 95 W CA -0.011 57.403 57.345 0.115 0.000 1.234 95 W CB 0.425 29.961 29.460 0.128 0.000 1.248 95 W HN 0.432 nan 8.180 nan 0.000 0.546 96 D N 5.821 125.946 120.400 -0.459 0.000 2.542 96 D HA 0.145 4.785 4.640 0.001 0.000 0.252 96 D C 1.286 177.159 176.300 -0.712 0.000 1.222 96 D CA -0.591 53.083 54.000 -0.544 0.000 0.895 96 D CB 1.147 41.834 40.800 -0.189 0.000 1.207 96 D HN 0.660 nan 8.370 nan 0.000 0.558 97 R N 2.094 122.002 120.500 -0.986 0.000 2.303 97 R HA -0.059 4.281 4.340 0.001 0.000 0.225 97 R C -0.370 175.862 176.300 -0.114 0.000 1.114 97 R CA 0.885 56.690 56.100 -0.492 0.000 1.007 97 R CB 0.039 30.107 30.300 -0.387 0.000 0.861 97 R HN 0.152 nan 8.270 nan 0.000 0.471 98 D N 0.149 120.467 120.400 -0.136 0.000 2.358 98 D HA 0.236 4.876 4.640 0.001 0.000 0.224 98 D C 0.264 176.555 176.300 -0.016 0.000 1.123 98 D CA 0.347 54.319 54.000 -0.046 0.000 0.833 98 D CB 0.368 41.136 40.800 -0.053 0.000 0.946 98 D HN 0.276 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.603 119.600 0.005 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 0.000 0.988 99 M CB 0.000 32.618 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411