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 1dlf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGNQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ STHVPFTFGS DATA SEQUENCE GTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 -0.001 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 V N 1.029 120.947 119.914 0.006 0.000 2.470 2 V HA 0.231 4.349 4.120 -0.003 0.000 0.276 2 V C 0.357 176.463 176.094 0.019 0.000 1.040 2 V CA -0.414 61.886 62.300 -0.000 0.000 1.008 2 V CB 1.051 32.888 31.823 0.023 0.000 0.990 2 V HN 0.327 nan 8.190 nan 0.000 0.477 3 V N 7.064 126.988 119.914 0.018 0.000 2.461 3 V HA 0.359 4.477 4.120 -0.003 0.000 0.275 3 V C 0.269 176.383 176.094 0.033 0.000 1.047 3 V CA -0.369 61.950 62.300 0.031 0.000 0.955 3 V CB 1.250 33.091 31.823 0.029 0.000 0.988 3 V HN 0.720 nan 8.190 nan 0.000 0.471 4 M N 4.397 124.020 119.600 0.038 0.000 2.205 4 M HA 0.483 4.961 4.480 -0.003 0.000 0.344 4 M C -0.258 176.078 176.300 0.059 0.000 1.085 4 M CA -0.144 55.175 55.300 0.033 0.000 1.001 4 M CB 1.342 33.941 32.600 -0.002 0.000 1.626 4 M HN 0.561 nan 8.290 nan 0.000 0.442 5 T N 2.962 117.552 114.554 0.061 0.000 2.861 5 T HA 0.590 4.938 4.350 -0.003 0.000 0.287 5 T C -0.345 174.407 174.700 0.087 0.000 1.003 5 T CA -0.771 61.373 62.100 0.074 0.000 0.977 5 T CB 2.218 71.125 68.868 0.065 0.000 0.996 5 T HN 0.513 nan 8.240 nan 0.000 0.448 6 Q N 0.987 120.846 119.800 0.099 0.000 2.342 6 Q HA 0.640 4.978 4.340 -0.003 0.000 0.267 6 Q C -0.868 175.195 176.000 0.105 0.000 1.038 6 Q CA -0.835 55.044 55.803 0.127 0.000 0.832 6 Q CB 2.126 30.955 28.738 0.152 0.000 1.323 6 Q HN 0.531 nan 8.270 nan 0.000 0.448 7 T N 3.652 118.273 114.554 0.111 0.000 2.840 7 T HA 0.495 4.843 4.350 -0.003 0.000 0.287 7 T C -2.479 172.265 174.700 0.074 0.000 0.991 7 T CA -1.228 60.919 62.100 0.078 0.000 0.964 7 T CB 1.446 70.353 68.868 0.064 0.000 0.954 7 T HN 0.399 nan 8.240 nan 0.000 0.438 8 P HA 0.406 nan 4.420 nan 0.000 0.289 8 P C 0.812 178.141 177.300 0.048 0.000 1.300 8 P CA -0.767 62.359 63.100 0.045 0.000 0.828 8 P CB 1.285 33.004 31.700 0.030 0.000 1.235 9 L N 0.034 121.281 121.223 0.040 0.000 2.056 9 L HA 0.045 4.383 4.340 -0.003 0.000 0.207 9 L C 0.669 177.556 176.870 0.028 0.000 1.078 9 L CA 2.084 56.944 54.840 0.034 0.000 0.749 9 L CB -0.596 41.483 42.059 0.033 0.000 0.901 9 L HN 0.260 nan 8.230 nan 0.000 0.433 10 S N -0.358 115.359 115.700 0.028 0.000 2.532 10 S HA 0.498 4.966 4.470 -0.003 0.000 0.299 10 S C -0.725 173.890 174.600 0.025 0.000 1.105 10 S CA -0.427 57.789 58.200 0.028 0.000 1.018 10 S CB 1.857 65.071 63.200 0.025 0.000 1.021 10 S HN 0.154 nan 8.310 nan 0.000 0.483 11 L N 4.854 126.093 121.223 0.026 0.000 2.445 11 L HA 0.401 4.740 4.340 -0.003 0.000 0.252 11 L C -2.696 174.182 176.870 0.013 0.000 1.105 11 L CA -2.245 52.603 54.840 0.014 0.000 0.943 11 L CB 1.427 43.487 42.059 0.002 0.000 1.277 11 L HN 0.361 nan 8.230 nan 0.000 0.465 12 P HA 0.200 nan 4.420 nan 0.000 0.276 12 P C -0.693 176.608 177.300 0.001 0.000 1.235 12 P CA 0.023 63.129 63.100 0.010 0.000 0.772 12 P CB 1.451 33.157 31.700 0.010 0.000 0.871 13 V N 0.091 120.005 119.914 -0.000 0.000 3.167 13 V HA 0.696 4.814 4.120 -0.003 0.000 0.310 13 V C -0.333 175.758 176.094 -0.006 0.000 1.207 13 V CA -0.972 61.322 62.300 -0.010 0.000 1.059 13 V CB 1.796 33.606 31.823 -0.022 0.000 1.079 13 V HN 0.321 nan 8.190 nan 0.000 0.446 14 S N 1.232 116.925 115.700 -0.012 0.000 2.578 14 S HA 0.665 5.133 4.470 -0.003 0.000 0.283 14 S C -0.158 174.434 174.600 -0.014 0.000 1.195 14 S CA -0.581 57.613 58.200 -0.010 0.000 1.050 14 S CB 1.047 64.240 63.200 -0.012 0.000 1.012 14 S HN 0.686 nan 8.310 nan 0.000 0.511 15 L N 2.391 123.609 121.223 -0.008 0.000 2.578 15 L HA 0.201 4.539 4.340 -0.003 0.000 0.279 15 L C 1.553 178.411 176.870 -0.020 0.000 1.227 15 L CA 0.799 55.632 54.840 -0.011 0.000 0.900 15 L CB -0.314 41.743 42.059 -0.004 0.000 1.144 15 L HN 1.106 nan 8.230 nan 0.000 0.496 16 G N 2.225 111.007 108.800 -0.031 0.000 2.217 16 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.246 16 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.246 16 G C 0.336 175.209 174.900 -0.046 0.000 0.990 16 G CA 0.028 45.105 45.100 -0.038 0.000 0.627 16 G HN 0.683 nan 8.290 nan 0.000 0.522 17 N N 0.344 119.017 118.700 -0.045 0.000 2.399 17 N HA 0.396 5.134 4.740 -0.003 0.000 0.250 17 N C 0.156 175.622 175.510 -0.073 0.000 1.272 17 N CA -0.168 52.851 53.050 -0.051 0.000 0.928 17 N CB 0.388 38.849 38.487 -0.043 0.000 1.158 17 N HN 0.415 nan 8.380 nan 0.000 0.463 18 Q N 0.730 120.484 119.800 -0.076 0.000 2.261 18 Q HA 0.486 4.824 4.340 -0.003 0.000 0.252 18 Q C -1.451 174.490 176.000 -0.098 0.000 0.915 18 Q CA -0.600 55.145 55.803 -0.098 0.000 0.915 18 Q CB 0.939 29.625 28.738 -0.087 0.000 1.204 18 Q HN 0.617 nan 8.270 nan 0.000 0.421 19 A N 2.772 125.514 122.820 -0.130 0.000 2.365 19 A HA 0.695 5.013 4.320 -0.003 0.000 0.318 19 A C -1.157 176.331 177.584 -0.159 0.000 1.091 19 A CA -0.567 51.392 52.037 -0.129 0.000 0.763 19 A CB 2.077 20.994 19.000 -0.137 0.000 1.248 19 A HN 0.578 nan 8.150 nan 0.000 0.442 20 S N 1.706 117.329 115.700 -0.129 0.000 2.557 20 S HA 0.694 5.162 4.470 -0.003 0.000 0.291 20 S C -0.993 173.544 174.600 -0.104 0.000 1.116 20 S CA -0.492 57.627 58.200 -0.135 0.000 0.992 20 S CB 0.339 63.486 63.200 -0.090 0.000 1.028 20 S HN 0.541 nan 8.310 nan 0.000 0.484 21 I N 3.361 123.848 120.570 -0.137 0.000 2.404 21 I HA 0.394 4.563 4.170 -0.003 0.000 0.293 21 I C 0.251 176.446 176.117 0.130 0.000 0.992 21 I CA -0.635 60.652 61.300 -0.022 0.000 1.149 21 I CB 2.023 39.992 38.000 -0.053 0.000 1.315 21 I HN 0.569 nan 8.210 nan 0.000 0.446 22 S N 5.511 121.318 115.700 0.179 0.000 2.480 22 S HA 0.445 4.913 4.470 -0.003 0.000 0.286 22 S C -0.802 173.979 174.600 0.303 0.000 1.180 22 S CA -0.434 57.898 58.200 0.220 0.000 1.075 22 S CB 1.039 64.312 63.200 0.122 0.000 0.996 22 S HN 0.774 nan 8.310 nan 0.000 0.487 23 c N 6.566 125.371 118.600 0.342 0.000 2.397 23 c HA 0.708 5.276 4.570 -0.003 0.000 0.325 23 c C -0.645 173.578 174.090 0.221 0.000 1.201 23 c CA -0.618 55.848 56.329 0.227 0.000 1.377 23 c CB -0.053 42.483 42.510 0.042 0.000 2.038 23 c HN 1.071 nan 8.230 nan 0.000 0.457 24 R N 3.567 124.154 120.500 0.146 0.000 2.637 24 R HA 0.699 5.037 4.340 -0.003 0.000 0.291 24 R C -0.344 176.025 176.300 0.115 0.000 0.963 24 R CA -0.185 55.996 56.100 0.134 0.000 0.901 24 R CB 2.198 32.547 30.300 0.081 0.000 1.160 24 R HN 0.861 nan 8.270 nan 0.000 0.457 25 S N -0.287 115.497 115.700 0.139 0.000 2.578 25 S HA 0.175 4.643 4.470 -0.003 0.000 0.301 25 S C 0.863 175.505 174.600 0.069 0.000 1.091 25 S CA -0.720 57.539 58.200 0.098 0.000 1.032 25 S CB 1.883 65.159 63.200 0.126 0.000 1.064 25 S HN 0.662 nan 8.310 nan 0.000 0.508 26 S N 1.268 116.993 115.700 0.041 0.000 2.489 26 S HA 0.084 4.552 4.470 -0.003 0.000 0.228 26 S C 0.998 175.602 174.600 0.007 0.000 0.995 26 S CA 0.614 58.826 58.200 0.020 0.000 0.934 26 S CB -0.396 62.809 63.200 0.008 0.000 0.771 26 S HN 0.651 nan 8.310 nan 0.000 0.522 27 S N 1.460 117.182 115.700 0.036 0.000 2.612 27 S HA 0.113 4.581 4.470 -0.003 0.000 0.278 27 S C 1.065 175.694 174.600 0.048 0.000 1.082 27 S CA 0.080 58.304 58.200 0.041 0.000 1.185 27 S CB -0.013 63.206 63.200 0.031 0.000 1.077 27 S HN 0.717 nan 8.310 nan 0.000 0.585 28 N N 2.107 120.845 118.700 0.064 0.000 2.521 28 N HA 0.168 4.906 4.740 -0.003 0.000 0.188 28 N C 1.187 176.745 175.510 0.079 0.000 1.146 28 N CA 1.143 54.238 53.050 0.075 0.000 0.893 28 N CB -0.395 38.150 38.487 0.096 0.000 0.975 28 N HN 0.438 nan 8.380 nan 0.000 0.451 29 G N -0.801 108.045 108.800 0.075 0.000 2.199 29 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.254 29 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.254 29 G C -0.208 174.718 174.900 0.045 0.000 0.982 29 G CA 0.064 45.197 45.100 0.055 0.000 0.632 29 G HN 0.538 nan 8.290 nan 0.000 0.529 30 N N 0.267 119.007 118.700 0.066 0.000 2.495 30 N HA 0.506 5.244 4.740 -0.003 0.000 0.280 30 N C -0.793 174.656 175.510 -0.102 0.000 1.168 30 N CA 0.144 53.167 53.050 -0.044 0.000 0.978 30 N CB 0.905 39.337 38.487 -0.091 0.000 1.191 30 N HN 0.082 nan 8.380 nan 0.000 0.497 31 T N 1.894 116.275 114.554 -0.288 0.000 2.791 31 T HA 0.251 4.599 4.350 -0.003 0.000 0.288 31 T C -0.697 173.698 174.700 -0.508 0.000 0.999 31 T CA -0.336 61.626 62.100 -0.231 0.000 0.952 31 T CB 0.044 68.877 68.868 -0.059 0.000 0.938 31 T HN 0.308 nan 8.240 nan 0.000 0.444 32 Y N 3.493 123.630 120.300 -0.272 0.000 2.849 32 Y HA 0.381 4.929 4.550 -0.002 0.000 0.356 32 Y C 0.167 175.530 175.900 -0.895 0.000 1.236 32 Y CA -0.896 56.937 58.100 -0.444 0.000 1.508 32 Y CB 0.274 38.564 38.460 -0.283 0.000 1.619 32 Y HN 0.331 nan 8.280 nan 0.000 0.513 33 L N 4.064 124.762 121.223 -0.875 0.000 2.287 33 L HA 0.490 4.828 4.340 -0.003 0.000 0.287 33 L C -1.008 175.355 176.870 -0.845 0.000 1.022 33 L CA -0.193 54.059 54.840 -0.979 0.000 0.814 33 L CB 0.528 41.843 42.059 -1.241 0.000 1.217 33 L HN 0.432 nan 8.230 nan 0.000 0.420 34 H N 3.201 122.032 119.070 -0.399 0.000 2.834 34 H HA 0.428 4.981 4.556 -0.003 0.000 0.369 34 H C -1.536 173.567 175.328 -0.376 0.000 1.174 34 H CA -0.492 55.386 56.048 -0.282 0.000 1.165 34 H CB 1.462 31.059 29.762 -0.276 0.000 1.820 34 H HN 0.582 nan 8.280 nan 0.000 0.558 35 W N 0.673 121.950 121.300 -0.038 0.000 2.785 35 W HA 0.451 5.111 4.660 -0.001 0.000 0.333 35 W C -1.090 175.354 176.519 -0.125 0.000 1.062 35 W CA -0.532 56.845 57.345 0.052 0.000 1.233 35 W CB 1.167 30.689 29.460 0.103 0.000 1.413 35 W HN 0.368 nan 8.180 nan 0.000 0.489 36 Y N 2.472 123.020 120.300 0.413 0.000 2.524 36 Y HA 0.672 5.220 4.550 -0.003 0.000 0.344 36 Y C -0.515 175.510 175.900 0.208 0.000 1.012 36 Y CA -1.390 56.859 58.100 0.248 0.000 1.068 36 Y CB 1.670 40.268 38.460 0.229 0.000 1.249 36 Y HN 0.176 nan 8.280 nan 0.000 0.468 37 L N 2.673 123.990 121.223 0.156 0.000 2.341 37 L HA 0.539 4.877 4.340 -0.003 0.000 0.278 37 L C -1.029 175.842 176.870 0.000 0.000 1.005 37 L CA -0.646 54.106 54.840 -0.147 0.000 0.818 37 L CB 1.848 43.667 42.059 -0.400 0.000 1.259 37 L HN 0.744 nan 8.230 nan 0.000 0.418 38 Q N 4.119 123.929 119.800 0.017 0.000 2.330 38 Q HA 0.462 4.801 4.340 -0.003 0.000 0.269 38 Q C -1.210 174.799 176.000 0.015 0.000 1.022 38 Q CA -0.912 54.934 55.803 0.071 0.000 0.796 38 Q CB 1.429 30.294 28.738 0.212 0.000 1.271 38 Q HN 0.502 nan 8.270 nan 0.000 0.450 39 K N 3.492 123.898 120.400 0.010 0.000 2.106 39 K HA 0.488 4.806 4.320 -0.003 0.000 0.246 39 K C -2.550 174.063 176.600 0.022 0.000 0.987 39 K CA -2.320 53.973 56.287 0.010 0.000 0.904 39 K CB 0.515 33.021 32.500 0.010 0.000 1.071 39 K HN 0.498 nan 8.250 nan 0.000 0.453 40 P HA -0.003 nan 4.420 nan 0.000 0.263 40 P C 0.605 177.914 177.300 0.016 0.000 1.195 40 P CA 0.947 64.060 63.100 0.022 0.000 0.762 40 P CB 0.185 31.898 31.700 0.021 0.000 0.799 41 G N 1.761 110.568 108.800 0.012 0.000 2.184 41 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.264 41 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.264 41 G C 0.161 175.060 174.900 -0.001 0.000 0.975 41 G CA -0.115 44.988 45.100 0.004 0.000 0.642 41 G HN 0.561 nan 8.290 nan 0.000 0.536 42 Q N -0.205 119.596 119.800 0.002 0.000 2.252 42 Q HA 0.674 5.012 4.340 -0.003 0.000 0.256 42 Q C 0.039 176.030 176.000 -0.014 0.000 1.020 42 Q CA -0.504 55.298 55.803 -0.002 0.000 0.913 42 Q CB 1.369 30.112 28.738 0.008 0.000 1.286 42 Q HN 0.240 nan 8.270 nan 0.000 0.480 43 S N 1.669 117.357 115.700 -0.020 0.000 2.601 43 S HA 0.307 4.775 4.470 -0.003 0.000 0.271 43 S C -2.371 172.214 174.600 -0.026 0.000 1.305 43 S CA -1.062 57.111 58.200 -0.045 0.000 1.022 43 S CB 0.443 63.619 63.200 -0.041 0.000 0.940 43 S HN 0.328 nan 8.310 nan 0.000 0.525 44 P HA 0.128 nan 4.420 nan 0.000 0.264 44 P C -0.788 176.575 177.300 0.105 0.000 1.193 44 P CA -0.003 63.096 63.100 -0.002 0.000 0.763 44 P CB 0.321 31.881 31.700 -0.232 0.000 0.810 45 K N 3.011 123.513 120.400 0.171 0.000 2.244 45 K HA 0.360 4.678 4.320 -0.003 0.000 0.260 45 K C -0.327 176.343 176.600 0.116 0.000 0.951 45 K CA -1.215 55.154 56.287 0.137 0.000 0.826 45 K CB 1.522 34.066 32.500 0.074 0.000 1.108 45 K HN 0.317 nan 8.250 nan 0.000 0.433 46 L N 3.361 124.515 121.223 -0.115 0.000 2.499 46 L HA -0.004 4.335 4.340 -0.003 0.000 0.273 46 L C 0.717 177.394 176.870 -0.320 0.000 1.195 46 L CA 0.421 54.925 54.840 -0.560 0.000 0.882 46 L CB 0.156 41.547 42.059 -1.112 0.000 1.133 46 L HN 0.756 nan 8.230 nan 0.000 0.483 47 L N 5.498 126.598 121.223 -0.205 0.000 2.614 47 L HA 0.493 4.832 4.340 -0.003 0.000 0.185 47 L C 0.056 176.957 176.870 0.052 0.000 1.098 47 L CA 0.439 55.247 54.840 -0.053 0.000 0.852 47 L CB 0.355 42.365 42.059 -0.082 0.000 1.213 47 L HN 0.489 nan 8.230 nan 0.000 0.491 48 I N 0.247 120.872 120.570 0.091 0.000 2.582 48 I HA 0.283 4.452 4.170 -0.003 0.000 0.292 48 I C -1.479 174.764 176.117 0.210 0.000 1.066 48 I CA -0.945 60.446 61.300 0.152 0.000 1.053 48 I CB 1.963 40.067 38.000 0.172 0.000 1.241 48 I HN 0.129 nan 8.210 nan 0.000 0.421 49 Y N 2.865 123.224 120.300 0.098 0.000 2.536 49 Y HA 0.533 5.081 4.550 -0.003 0.000 0.347 49 Y C -0.040 175.944 175.900 0.141 0.000 1.000 49 Y CA -1.734 56.461 58.100 0.159 0.000 1.051 49 Y CB 1.088 39.540 38.460 -0.013 0.000 1.259 49 Y HN 0.510 nan 8.280 nan 0.000 0.468 50 K N 2.870 123.436 120.400 0.276 0.000 3.451 50 K HA -0.229 4.089 4.320 -0.003 0.000 0.273 50 K C 0.196 176.720 176.600 -0.126 0.000 0.944 50 K CA 0.850 57.083 56.287 -0.089 0.000 0.734 50 K CB -1.453 30.988 32.500 -0.098 0.000 1.437 50 K HN 0.893 nan 8.250 nan 0.000 0.454 51 V N -3.351 116.509 119.914 -0.090 0.000 0.441 51 V HA -0.449 3.669 4.120 -0.003 0.000 0.092 51 V C 1.191 177.344 176.094 0.099 0.000 2.557 51 V CA 2.551 64.874 62.300 0.038 0.000 3.721 51 V CB -1.402 30.474 31.823 0.087 0.000 0.992 51 V HN 0.874 nan 8.190 nan 0.000 1.042 52 S N -1.845 113.846 115.700 -0.014 0.000 2.817 52 S HA 0.258 4.726 4.470 -0.003 0.000 0.262 52 S C 0.068 174.593 174.600 -0.125 0.000 1.051 52 S CA 0.047 58.228 58.200 -0.031 0.000 1.185 52 S CB 0.169 63.357 63.200 -0.019 0.000 1.152 52 S HN 0.665 nan 8.310 nan 0.000 0.653 53 N N 2.690 121.207 118.700 -0.305 0.000 2.444 53 N HA 0.275 5.013 4.740 -0.003 0.000 0.271 53 N C -0.733 174.545 175.510 -0.386 0.000 1.069 53 N CA -0.188 52.551 53.050 -0.518 0.000 0.965 53 N CB 0.980 38.741 38.487 -1.210 0.000 1.092 53 N HN 0.318 nan 8.380 nan 0.000 0.476 54 R N 1.573 121.999 120.500 -0.123 0.000 2.347 54 R HA 0.164 4.503 4.340 -0.003 0.000 0.304 54 R C 0.184 176.624 176.300 0.235 0.000 1.072 54 R CA -0.395 55.741 56.100 0.059 0.000 0.980 54 R CB 0.465 30.807 30.300 0.071 0.000 0.986 54 R HN 0.419 nan 8.270 nan 0.000 0.448 55 F N 1.356 121.404 119.950 0.164 0.000 2.480 55 F HA -0.024 4.501 4.527 -0.002 0.000 0.319 55 F C 1.061 176.920 175.800 0.099 0.000 1.230 55 F CA 0.104 58.225 58.000 0.201 0.000 1.285 55 F CB 0.844 39.911 39.000 0.113 0.000 1.208 55 F HN 0.393 nan 8.300 nan 0.000 0.579 56 S N 1.896 117.242 115.700 -0.590 0.000 2.702 56 S HA 0.279 4.747 4.470 -0.003 0.000 0.314 56 S C 0.985 175.519 174.600 -0.110 0.000 1.244 56 S CA 0.879 58.856 58.200 -0.371 0.000 1.058 56 S CB -0.787 62.086 63.200 -0.546 0.000 0.783 56 S HN 1.594 nan 8.310 nan 0.000 0.503 57 G N 2.939 111.716 108.800 -0.039 0.000 2.179 57 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.260 57 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.260 57 G C 0.113 175.049 174.900 0.061 0.000 0.977 57 G CA 0.118 45.227 45.100 0.015 0.000 0.641 57 G HN 1.066 nan 8.290 nan 0.000 0.533 58 V N 3.542 123.503 119.914 0.079 0.000 2.432 58 V HA 0.416 4.535 4.120 -0.003 0.000 0.271 58 V C -0.792 175.400 176.094 0.164 0.000 1.046 58 V CA -1.197 61.166 62.300 0.105 0.000 0.945 58 V CB 1.215 33.083 31.823 0.076 0.000 0.992 58 V HN 0.273 nan 8.190 nan 0.000 0.471 59 P HA 0.139 nan 4.420 nan 0.000 0.272 59 P C -0.027 177.394 177.300 0.203 0.000 1.240 59 P CA -0.309 62.914 63.100 0.205 0.000 0.791 59 P CB 0.687 32.506 31.700 0.198 0.000 0.978 60 D N -0.006 120.452 120.400 0.095 0.000 2.371 60 D HA -0.107 4.531 4.640 -0.003 0.000 0.221 60 D C 1.438 177.740 176.300 0.004 0.000 0.986 60 D CA 0.703 54.736 54.000 0.055 0.000 0.899 60 D CB -0.445 40.368 40.800 0.022 0.000 0.902 60 D HN 0.286 nan 8.370 nan 0.000 0.530 61 R N -0.452 120.016 120.500 -0.053 0.000 2.152 61 R HA 0.000 4.339 4.340 -0.003 0.000 0.232 61 R C -0.024 176.074 176.300 -0.337 0.000 1.117 61 R CA 0.439 56.408 56.100 -0.219 0.000 0.981 61 R CB -0.324 29.768 30.300 -0.347 0.000 0.870 61 R HN 0.222 nan 8.270 nan 0.000 0.451 62 F N 0.428 120.353 119.950 -0.042 0.000 2.424 62 F HA 0.176 4.702 4.527 -0.003 0.000 0.356 62 F C 0.481 176.230 175.800 -0.084 0.000 1.110 62 F CA -0.064 57.891 58.000 -0.075 0.000 1.161 62 F CB 1.442 40.421 39.000 -0.034 0.000 1.115 62 F HN -0.238 nan 8.300 nan 0.000 0.507 63 S N 2.335 118.043 115.700 0.014 0.000 2.557 63 S HA 0.778 5.246 4.470 -0.003 0.000 0.291 63 S C -0.288 174.277 174.600 -0.058 0.000 1.116 63 S CA -0.599 57.592 58.200 -0.015 0.000 0.992 63 S CB 1.080 64.258 63.200 -0.037 0.000 1.028 63 S HN 0.861 nan 8.310 nan 0.000 0.484 64 G N 2.190 110.976 108.800 -0.023 0.000 2.388 64 G HA2 0.662 4.620 3.960 -0.003 0.000 0.330 64 G HA3 0.662 4.620 3.960 -0.003 0.000 0.330 64 G C -0.438 174.510 174.900 0.081 0.000 1.142 64 G CA -0.384 44.726 45.100 0.016 0.000 0.908 64 G HN 1.064 nan 8.290 nan 0.000 0.473 65 S N -0.110 115.675 115.700 0.142 0.000 2.776 65 S HA 0.963 5.431 4.470 -0.003 0.000 0.292 65 S C 0.090 174.815 174.600 0.208 0.000 1.187 65 S CA -0.044 58.236 58.200 0.132 0.000 0.834 65 S CB 1.541 64.771 63.200 0.050 0.000 1.199 65 S HN 2.545 nan 8.310 nan 0.000 0.514 66 G N -0.172 108.674 108.800 0.077 0.000 2.525 66 G HA2 0.443 4.401 3.960 -0.003 0.000 0.685 66 G HA3 0.443 4.401 3.960 -0.003 0.000 0.685 66 G C -0.506 174.285 174.900 -0.182 0.000 1.290 66 G CA 0.127 45.157 45.100 -0.116 0.000 0.915 66 G HN 2.406 nan 8.290 nan 0.000 0.548 67 S N -1.537 113.803 115.700 -0.601 0.000 2.595 67 S HA 0.914 5.382 4.470 -0.003 0.000 0.270 67 S C 1.167 175.498 174.600 -0.448 0.000 1.145 67 S CA 0.703 58.715 58.200 -0.315 0.000 0.825 67 S CB 1.250 64.389 63.200 -0.101 0.000 1.107 67 S HN 3.124 nan 8.310 nan 0.000 0.461 68 G N 1.670 110.445 108.800 -0.042 0.000 3.274 68 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.313 68 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.313 68 G C 0.882 175.845 174.900 0.105 0.000 1.295 68 G CA 1.621 46.733 45.100 0.019 0.000 1.004 68 G HN 2.319 nan 8.290 nan 0.000 0.614 69 T N -2.594 111.928 114.554 -0.053 0.000 3.043 69 T HA 0.445 4.793 4.350 -0.003 0.000 0.272 69 T C 0.048 174.708 174.700 -0.066 0.000 0.990 69 T CA 1.098 63.239 62.100 0.068 0.000 0.897 69 T CB 0.825 69.718 68.868 0.041 0.000 1.111 69 T HN 0.606 nan 8.240 nan 0.000 0.529 70 D N 0.240 120.326 120.400 -0.524 0.000 2.549 70 D HA 0.516 5.154 4.640 -0.003 0.000 0.251 70 D C -1.594 174.227 176.300 -0.799 0.000 1.153 70 D CA -0.354 53.391 54.000 -0.425 0.000 0.861 70 D CB 1.412 42.069 40.800 -0.239 0.000 1.207 70 D HN 0.129 nan 8.370 nan 0.000 0.543 71 F N 0.525 120.529 119.950 0.088 0.000 2.613 71 F HA 0.441 4.966 4.527 -0.004 0.000 0.314 71 F C 0.439 176.395 175.800 0.260 0.000 1.075 71 F CA -0.723 57.374 58.000 0.161 0.000 0.945 71 F CB 2.498 41.594 39.000 0.160 0.000 1.310 71 F HN 0.000 nan 8.300 nan 0.000 0.467 72 T N 2.277 117.094 114.554 0.439 0.000 2.952 72 T HA 0.614 4.963 4.350 -0.003 0.000 0.305 72 T C -2.094 172.643 174.700 0.061 0.000 1.064 72 T CA -0.476 61.778 62.100 0.257 0.000 1.008 72 T CB 1.082 70.002 68.868 0.085 0.000 1.078 72 T HN 0.559 nan 8.240 nan 0.000 0.459 73 L N 4.611 125.622 121.223 -0.353 0.000 2.287 73 L HA 0.673 5.011 4.340 -0.003 0.000 0.287 73 L C -0.315 176.304 176.870 -0.418 0.000 1.022 73 L CA -0.279 54.119 54.840 -0.737 0.000 0.814 73 L CB 1.028 42.074 42.059 -1.687 0.000 1.217 73 L HN 0.637 nan 8.230 nan 0.000 0.420 74 K N 5.471 125.704 120.400 -0.278 0.000 2.265 74 K HA 0.551 4.869 4.320 -0.003 0.000 0.267 74 K C -1.343 175.109 176.600 -0.247 0.000 0.994 74 K CA -0.597 55.559 56.287 -0.219 0.000 0.860 74 K CB 0.860 33.272 32.500 -0.146 0.000 1.099 74 K HN 0.639 nan 8.250 nan 0.000 0.448 75 I N 3.204 123.597 120.570 -0.295 0.000 2.359 75 I HA 0.143 4.311 4.170 -0.003 0.000 0.284 75 I C -0.242 175.682 176.117 -0.322 0.000 1.018 75 I CA -0.225 60.824 61.300 -0.419 0.000 1.173 75 I CB 1.726 39.471 38.000 -0.425 0.000 1.326 75 I HN 0.426 nan 8.210 nan 0.000 0.462 76 S N 5.597 121.108 115.700 -0.315 0.000 2.584 76 S HA 0.397 4.865 4.470 -0.003 0.000 0.273 76 S C 0.416 174.892 174.600 -0.207 0.000 1.311 76 S CA -0.664 57.407 58.200 -0.214 0.000 1.034 76 S CB 0.518 63.616 63.200 -0.169 0.000 0.939 76 S HN 0.618 nan 8.310 nan 0.000 0.513 77 R N -0.016 120.400 120.500 -0.141 0.000 3.188 77 R HA -0.132 4.206 4.340 -0.003 0.000 0.247 77 R C -0.693 175.538 176.300 -0.115 0.000 0.918 77 R CA -0.145 55.890 56.100 -0.109 0.000 0.629 77 R CB -2.229 28.015 30.300 -0.093 0.000 1.087 77 R HN 0.396 nan 8.270 nan 0.000 0.462 78 V N 1.577 121.425 119.914 -0.111 0.000 2.584 78 V HA -0.128 3.991 4.120 -0.003 0.000 0.303 78 V C 1.227 177.297 176.094 -0.040 0.000 1.035 78 V CA 1.122 63.370 62.300 -0.087 0.000 1.172 78 V CB 0.428 32.214 31.823 -0.061 0.000 0.896 78 V HN 0.329 nan 8.190 nan 0.000 0.486 79 E N 3.020 123.211 120.200 -0.015 0.000 2.299 79 E HA 0.625 4.974 4.350 -0.003 0.000 0.260 79 E C 0.982 177.610 176.600 0.046 0.000 0.944 79 E CA -0.364 56.044 56.400 0.014 0.000 0.815 79 E CB 1.567 31.279 29.700 0.020 0.000 1.252 79 E HN 0.567 nan 8.360 nan 0.000 0.418 80 A N 1.171 124.017 122.820 0.044 0.000 1.972 80 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 80 A C 1.853 179.481 177.584 0.073 0.000 1.169 80 A CA 1.971 54.039 52.037 0.052 0.000 0.635 80 A CB -0.776 18.247 19.000 0.039 0.000 0.810 80 A HN 0.765 nan 8.150 nan 0.000 0.446 81 E N -0.414 119.835 120.200 0.081 0.000 2.409 81 E HA -0.178 4.170 4.350 -0.003 0.000 0.198 81 E C 0.222 176.917 176.600 0.157 0.000 1.024 81 E CA 1.150 57.611 56.400 0.101 0.000 0.861 81 E CB -0.262 29.498 29.700 0.099 0.000 0.788 81 E HN 0.523 nan 8.360 nan 0.000 0.521 82 D N 0.977 121.494 120.400 0.196 0.000 2.354 82 D HA 0.099 4.737 4.640 -0.003 0.000 0.209 82 D C 0.688 177.174 176.300 0.309 0.000 1.015 82 D CA 0.137 54.342 54.000 0.342 0.000 0.867 82 D CB 0.166 41.164 40.800 0.331 0.000 0.933 82 D HN 0.227 nan 8.370 nan 0.000 0.520 83 L N 0.591 121.923 121.223 0.183 0.000 2.485 83 L HA 0.400 4.738 4.340 -0.003 0.000 0.275 83 L C 1.254 178.178 176.870 0.090 0.000 1.207 83 L CA 0.286 55.217 54.840 0.151 0.000 0.855 83 L CB 0.550 42.666 42.059 0.094 0.000 1.114 83 L HN 0.083 nan 8.230 nan 0.000 0.485 84 G N 1.793 110.640 108.800 0.078 0.000 2.350 84 G HA2 0.234 4.192 3.960 -0.003 0.000 0.276 84 G HA3 0.234 4.192 3.960 -0.003 0.000 0.276 84 G C -1.819 173.065 174.900 -0.027 0.000 1.313 84 G CA -0.798 44.291 45.100 -0.020 0.000 0.903 84 G HN 0.332 nan 8.290 nan 0.000 0.490 85 V N 0.874 120.728 119.914 -0.101 0.000 2.384 85 V HA 0.557 4.675 4.120 -0.003 0.000 0.287 85 V C -0.961 174.975 176.094 -0.264 0.000 1.020 85 V CA -0.613 61.601 62.300 -0.143 0.000 0.850 85 V CB 0.908 32.627 31.823 -0.175 0.000 0.987 85 V HN 0.553 nan 8.190 nan 0.000 0.436 86 Y N 4.484 124.708 120.300 -0.127 0.000 2.320 86 Y HA 0.624 5.172 4.550 -0.003 0.000 0.334 86 Y C -0.216 175.641 175.900 -0.072 0.000 1.055 86 Y CA -0.460 57.678 58.100 0.063 0.000 1.143 86 Y CB 1.164 39.731 38.460 0.178 0.000 1.193 86 Y HN 0.503 nan 8.280 nan 0.000 0.477 87 F N 2.303 122.539 119.950 0.477 0.000 2.507 87 F HA 0.510 5.035 4.527 -0.003 0.000 0.325 87 F C 0.075 176.064 175.800 0.315 0.000 1.116 87 F CA -1.214 57.006 58.000 0.366 0.000 0.930 87 F CB 1.014 40.189 39.000 0.292 0.000 1.146 87 F HN 0.545 nan 8.300 nan 0.000 0.447 88 c N 0.735 119.385 118.600 0.082 0.000 2.362 88 c HA 0.904 5.472 4.570 -0.003 0.000 0.363 88 c C 0.111 174.110 174.090 -0.152 0.000 1.220 88 c CA -0.693 55.346 56.329 -0.484 0.000 2.379 88 c CB 1.059 42.839 42.510 -1.216 0.000 2.351 88 c HN 0.872 nan 8.230 nan 0.000 0.582 89 S N 0.833 116.356 115.700 -0.295 0.000 2.537 89 S HA 0.616 5.085 4.470 -0.003 0.000 0.271 89 S C -1.468 172.879 174.600 -0.421 0.000 1.148 89 S CA -0.392 57.602 58.200 -0.343 0.000 0.868 89 S CB 1.584 64.592 63.200 -0.320 0.000 1.115 89 S HN 1.135 nan 8.310 nan 0.000 0.461 90 Q N 1.602 121.154 119.800 -0.414 0.000 2.312 90 Q HA 0.747 5.085 4.340 -0.003 0.000 0.263 90 Q C -0.182 175.592 176.000 -0.377 0.000 0.995 90 Q CA -0.520 55.054 55.803 -0.382 0.000 0.853 90 Q CB 1.636 30.235 28.738 -0.232 0.000 1.300 90 Q HN 0.515 nan 8.270 nan 0.000 0.448 91 S N 0.399 115.830 115.700 -0.449 0.000 2.855 91 S HA 0.156 4.624 4.470 -0.003 0.000 0.249 91 S C 0.377 174.713 174.600 -0.439 0.000 1.033 91 S CA -0.087 57.628 58.200 -0.809 0.000 1.038 91 S CB 0.141 62.599 63.200 -1.237 0.000 0.960 91 S HN 0.602 nan 8.310 nan 0.000 0.548 92 T N 2.168 116.565 114.554 -0.262 0.000 2.812 92 T HA 0.051 4.399 4.350 -0.003 0.000 0.264 92 T C 0.357 174.821 174.700 -0.394 0.000 1.042 92 T CA 1.087 62.988 62.100 -0.332 0.000 1.140 92 T CB -0.226 68.407 68.868 -0.392 0.000 0.870 92 T HN 0.590 nan 8.240 nan 0.000 0.445 93 H N -0.157 118.945 119.070 0.052 0.000 2.573 93 H HA 0.557 5.111 4.556 -0.003 0.000 0.351 93 H C -0.744 174.685 175.328 0.169 0.000 1.163 93 H CA -0.684 55.414 56.048 0.083 0.000 1.205 93 H CB 1.447 31.237 29.762 0.047 0.000 1.605 93 H HN -0.046 nan 8.280 nan 0.000 0.525 94 V N 4.738 124.781 119.914 0.215 0.000 2.394 94 V HA 0.199 4.317 4.120 -0.003 0.000 0.282 94 V C -1.585 174.543 176.094 0.057 0.000 1.031 94 V CA -1.278 61.074 62.300 0.087 0.000 0.881 94 V CB 1.287 33.102 31.823 -0.014 0.000 0.982 94 V HN 0.668 nan 8.190 nan 0.000 0.451 95 P HA 0.416 nan 4.420 nan 0.000 0.279 95 P C -0.811 176.574 177.300 0.141 0.000 1.252 95 P CA -0.558 62.524 63.100 -0.029 0.000 0.811 95 P CB 0.620 32.305 31.700 -0.025 0.000 1.035 96 F N 0.727 120.666 119.950 -0.018 0.000 2.572 96 F HA 0.252 4.778 4.527 -0.001 0.000 0.370 96 F C 1.558 177.284 175.800 -0.123 0.000 1.103 96 F CA -0.215 57.729 58.000 -0.092 0.000 1.286 96 F CB -0.502 38.435 39.000 -0.105 0.000 1.105 96 F HN 0.283 nan 8.300 nan 0.000 0.583 97 T N -0.361 114.147 114.554 -0.077 0.000 2.887 97 T HA 0.820 5.169 4.350 -0.003 0.000 0.292 97 T C -1.123 173.322 174.700 -0.425 0.000 1.087 97 T CA -0.867 61.182 62.100 -0.086 0.000 1.009 97 T CB 1.908 70.790 68.868 0.024 0.000 1.203 97 T HN 0.155 nan 8.240 nan 0.000 0.518 98 F N -0.226 119.735 119.950 0.019 0.000 2.565 98 F HA 0.682 5.206 4.527 -0.004 0.000 0.313 98 F C 1.010 176.849 175.800 0.065 0.000 1.091 98 F CA -0.773 57.237 58.000 0.017 0.000 0.915 98 F CB 1.971 40.938 39.000 -0.055 0.000 1.208 98 F HN 1.046 nan 8.300 nan 0.000 0.453 99 G N 0.278 109.229 108.800 0.251 0.000 2.667 99 G HA2 0.302 4.260 3.960 -0.003 0.000 0.250 99 G HA3 0.302 4.260 3.960 -0.003 0.000 0.250 99 G C 0.706 175.812 174.900 0.343 0.000 1.212 99 G CA -0.080 45.154 45.100 0.223 0.000 0.874 99 G HN 0.752 nan 8.290 nan 0.000 0.561 100 S N -0.644 115.194 115.700 0.229 0.000 2.423 100 S HA 0.304 4.772 4.470 -0.003 0.000 0.231 100 S C 1.372 176.088 174.600 0.194 0.000 1.014 100 S CA 0.673 58.999 58.200 0.210 0.000 0.965 100 S CB -0.625 62.649 63.200 0.124 0.000 0.785 100 S HN 2.324 nan 8.310 nan 0.000 0.495 101 G N -0.368 108.462 108.800 0.051 0.000 2.663 101 G HA2 0.111 4.070 3.960 -0.003 0.000 0.686 101 G HA3 0.111 4.070 3.960 -0.003 0.000 0.686 101 G C -0.754 174.057 174.900 -0.148 0.000 1.246 101 G CA -0.587 44.269 45.100 -0.408 0.000 0.795 101 G HN 0.448 nan 8.290 nan 0.000 0.627 102 T N 1.347 115.820 114.554 -0.135 0.000 2.949 102 T HA 0.457 4.805 4.350 -0.003 0.000 0.300 102 T C 0.047 174.777 174.700 0.050 0.000 0.988 102 T CA -0.651 61.460 62.100 0.018 0.000 0.993 102 T CB 1.570 70.502 68.868 0.107 0.000 0.984 102 T HN 0.720 nan 8.240 nan 0.000 0.442 103 K N 3.821 124.241 120.400 0.034 0.000 2.310 103 K HA 0.336 4.654 4.320 -0.003 0.000 0.290 103 K C -0.448 176.211 176.600 0.099 0.000 1.077 103 K CA -0.689 55.634 56.287 0.061 0.000 0.922 103 K CB 0.305 32.825 32.500 0.033 0.000 1.057 103 K HN 0.373 nan 8.250 nan 0.000 0.479 104 L N 5.807 127.137 121.223 0.178 0.000 2.313 104 L HA 0.186 4.524 4.340 -0.003 0.000 0.282 104 L C -0.643 176.293 176.870 0.111 0.000 1.092 104 L CA 0.608 55.539 54.840 0.152 0.000 0.831 104 L CB 0.443 42.659 42.059 0.262 0.000 1.159 104 L HN 0.743 nan 8.230 nan 0.000 0.442 105 E N 4.884 125.124 120.200 0.066 0.000 2.383 105 E HA 0.450 4.798 4.350 -0.003 0.000 0.275 105 E C -1.393 175.228 176.600 0.034 0.000 0.918 105 E CA -1.037 55.393 56.400 0.050 0.000 0.764 105 E CB 1.559 31.283 29.700 0.041 0.000 1.252 105 E HN 0.264 nan 8.360 nan 0.000 0.449 106 I N 2.250 122.838 120.570 0.029 0.000 2.365 106 I HA 0.233 4.401 4.170 -0.003 0.000 0.291 106 I C -0.034 176.092 176.117 0.015 0.000 1.004 106 I CA -0.528 60.783 61.300 0.019 0.000 1.311 106 I CB 0.635 38.646 38.000 0.018 0.000 1.401 106 I HN 0.605 nan 8.210 nan 0.000 0.491 107 K N 6.543 126.948 120.400 0.010 0.000 2.270 107 K HA 0.777 5.096 4.320 -0.003 0.000 0.255 107 K C -0.588 176.015 176.600 0.005 0.000 0.936 107 K CA -0.929 55.363 56.287 0.008 0.000 0.809 107 K CB 2.394 34.899 32.500 0.007 0.000 1.131 107 K HN 0.404 nan 8.250 nan 0.000 0.427 108 R N 0.000 120.503 120.500 0.005 0.000 2.786 108 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 108 R CA 0.000 56.102 56.100 0.003 0.000 0.921 108 R CB 0.000 30.302 30.300 0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535