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 1xk4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLTELEKALN SIIDVYHKYS LIKGNFHAVY RDDLKKLLET ESPQYIRKKG DATA SEQUENCE ADVWFKELDI NTDGAVNFQE FLILVIKMGV AAHKKSH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.652 123.878 121.223 0.005 0.000 2.467 2 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 2 L C 1.241 178.115 176.870 0.006 0.000 1.205 2 L CA 0.836 55.680 54.840 0.006 0.000 0.828 2 L CB 0.963 43.026 42.059 0.008 0.000 1.101 2 L HN 0.761 nan 8.230 nan 0.000 0.479 3 T N -1.171 113.387 114.554 0.007 0.000 2.788 3 T HA 0.160 4.510 4.350 -0.000 0.000 0.287 3 T C 1.018 175.723 174.700 0.008 0.000 1.007 3 T CA -0.631 61.473 62.100 0.007 0.000 1.005 3 T CB 0.692 69.563 68.868 0.006 0.000 1.012 3 T HN 0.518 nan 8.240 nan 0.000 0.530 4 E N -0.079 120.127 120.200 0.008 0.000 2.153 4 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 4 E C 1.891 178.498 176.600 0.012 0.000 0.988 4 E CA 0.586 56.993 56.400 0.010 0.000 0.811 4 E CB -0.385 29.321 29.700 0.010 0.000 0.746 4 E HN 0.627 nan 8.360 nan 0.000 0.466 5 L N 0.796 122.025 121.223 0.010 0.000 2.027 5 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 5 L C 2.113 178.991 176.870 0.014 0.000 1.074 5 L CA 1.455 56.302 54.840 0.011 0.000 0.745 5 L CB -0.140 41.923 42.059 0.007 0.000 0.898 5 L HN 0.108 nan 8.230 nan 0.000 0.433 6 E N -0.134 120.074 120.200 0.013 0.000 2.085 6 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 6 E C 2.122 178.733 176.600 0.019 0.000 0.994 6 E CA 1.420 57.829 56.400 0.015 0.000 0.801 6 E CB 0.030 29.737 29.700 0.012 0.000 0.743 6 E HN 0.440 nan 8.360 nan 0.000 0.453 7 K N 0.256 120.666 120.400 0.017 0.000 2.148 7 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 7 K C 2.096 178.711 176.600 0.025 0.000 1.050 7 K CA 0.951 57.249 56.287 0.019 0.000 0.942 7 K CB -0.032 32.477 32.500 0.015 0.000 0.724 7 K HN 0.059 nan 8.250 nan 0.000 0.446 8 A N 1.269 124.105 122.820 0.026 0.000 1.930 8 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 8 A C 2.058 179.669 177.584 0.044 0.000 1.175 8 A CA 1.073 53.130 52.037 0.033 0.000 0.627 8 A CB -0.530 18.486 19.000 0.027 0.000 0.815 8 A HN 0.132 nan 8.150 nan 0.000 0.443 9 L N -0.330 120.917 121.223 0.040 0.000 2.017 9 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 9 L C 2.257 179.167 176.870 0.067 0.000 1.073 9 L CA 1.373 56.246 54.840 0.054 0.000 0.745 9 L CB -0.757 41.327 42.059 0.042 0.000 0.894 9 L HN 0.348 nan 8.230 nan 0.000 0.432 10 N N -0.512 118.215 118.700 0.044 0.000 2.223 10 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 10 N C 2.083 177.617 175.510 0.039 0.000 1.016 10 N CA 1.514 54.583 53.050 0.033 0.000 0.863 10 N CB -0.206 38.292 38.487 0.019 0.000 0.983 10 N HN 0.177 nan 8.380 nan 0.000 0.429 11 S N 0.404 116.134 115.700 0.051 0.000 2.406 11 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 11 S C 1.965 176.624 174.600 0.099 0.000 1.020 11 S CA 0.266 58.500 58.200 0.057 0.000 0.965 11 S CB -0.157 63.073 63.200 0.050 0.000 0.798 11 S HN 0.217 nan 8.310 nan 0.000 0.488 12 I N 1.411 122.064 120.570 0.138 0.000 2.194 12 I HA -0.220 3.950 4.170 -0.000 0.000 0.246 12 I C 2.092 178.418 176.117 0.348 0.000 1.093 12 I CA 1.412 62.865 61.300 0.256 0.000 1.355 12 I CB -0.389 37.751 38.000 0.232 0.000 1.046 12 I HN 0.365 nan 8.210 nan 0.000 0.413 13 I N 0.396 121.073 120.570 0.178 0.000 2.226 13 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 13 I C 2.004 178.013 176.117 -0.181 0.000 1.100 13 I CA 1.309 62.546 61.300 -0.106 0.000 1.374 13 I CB -0.540 37.281 38.000 -0.300 0.000 1.057 13 I HN 0.236 nan 8.210 nan 0.000 0.413 14 D N 0.579 120.957 120.400 -0.036 0.000 2.144 14 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 14 D C 2.403 178.700 176.300 -0.004 0.000 0.978 14 D CA 1.015 55.011 54.000 -0.007 0.000 0.833 14 D CB -0.265 40.545 40.800 0.017 0.000 0.961 14 D HN 0.130 nan 8.370 nan 0.000 0.470 15 V N 0.771 120.724 119.914 0.065 0.000 2.255 15 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 15 V C 2.224 178.339 176.094 0.034 0.000 1.051 15 V CA 1.558 63.922 62.300 0.107 0.000 1.018 15 V CB -0.714 31.247 31.823 0.230 0.000 0.641 15 V HN 0.175 nan 8.190 nan 0.000 0.445 16 Y N 0.999 121.160 120.300 -0.231 0.000 2.081 16 Y HA -0.346 4.204 4.550 -0.000 0.000 0.280 16 Y C 2.574 178.350 175.900 -0.207 0.000 1.163 16 Y CA 2.348 60.161 58.100 -0.479 0.000 1.135 16 Y CB -0.655 37.538 38.460 -0.445 0.000 0.970 16 Y HN 0.430 nan 8.280 nan 0.000 0.498 17 H N -0.466 118.507 119.070 -0.160 0.000 2.421 17 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 17 H C 2.134 177.236 175.328 -0.377 0.000 1.087 17 H CA 1.147 57.023 56.048 -0.288 0.000 1.330 17 H CB -0.010 29.632 29.762 -0.201 0.000 1.388 17 H HN 0.312 nan 8.280 nan 0.000 0.526 18 K N 0.187 120.438 120.400 -0.249 0.000 2.160 18 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 18 K C 1.043 177.229 176.600 -0.691 0.000 1.047 18 K CA 1.587 57.583 56.287 -0.485 0.000 0.930 18 K CB 0.016 32.132 32.500 -0.640 0.000 0.720 18 K HN 0.440 nan 8.250 nan 0.000 0.450 19 Y N -0.711 119.413 120.300 -0.292 0.000 2.522 19 Y HA -0.028 4.522 4.550 -0.000 0.000 0.277 19 Y C 2.603 178.304 175.900 -0.332 0.000 1.104 19 Y CA 0.592 58.521 58.100 -0.284 0.000 1.260 19 Y CB -0.004 38.282 38.460 -0.291 0.000 1.151 19 Y HN 0.051 nan 8.280 nan 0.000 0.539 20 S N -0.258 115.200 115.700 -0.403 0.000 2.453 20 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 20 S C 1.515 175.987 174.600 -0.213 0.000 1.005 20 S CA 0.830 58.807 58.200 -0.372 0.000 0.949 20 S CB -0.493 62.355 63.200 -0.585 0.000 0.774 20 S HN 0.281 nan 8.310 nan 0.000 0.510 21 L N 1.077 122.081 121.223 -0.365 0.000 2.599 21 L HA 0.405 4.745 4.340 -0.000 0.000 0.230 21 L C 1.905 178.631 176.870 -0.240 0.000 1.141 21 L CA 0.408 54.884 54.840 -0.606 0.000 0.877 21 L CB -0.580 40.971 42.059 -0.845 0.000 1.009 21 L HN 0.332 nan 8.230 nan 0.000 0.447 22 I N -0.191 120.319 120.570 -0.100 0.000 2.127 22 I HA -0.269 3.900 4.170 -0.000 0.000 0.241 22 I C 1.088 177.275 176.117 0.117 0.000 1.075 22 I CA 1.435 62.736 61.300 0.002 0.000 1.334 22 I CB -0.120 37.899 38.000 0.033 0.000 1.040 22 I HN 0.309 nan 8.210 nan 0.000 0.405 23 K N -0.916 119.617 120.400 0.222 0.000 2.578 23 K HA 0.538 4.858 4.320 -0.000 0.000 0.287 23 K C 0.189 177.012 176.600 0.371 0.000 1.010 23 K CA -0.315 56.125 56.287 0.255 0.000 0.889 23 K CB 1.226 33.816 32.500 0.149 0.000 1.514 23 K HN 0.097 nan 8.250 nan 0.000 0.424 24 G N 1.496 110.435 108.800 0.231 0.000 2.611 24 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.301 24 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.301 24 G C -0.514 174.519 174.900 0.221 0.000 1.233 24 G CA 0.440 45.666 45.100 0.211 0.000 0.993 24 G HN 0.894 nan 8.290 nan 0.000 0.553 25 N N 1.233 120.134 118.700 0.335 0.000 2.468 25 N HA 0.189 4.929 4.740 -0.000 0.000 0.265 25 N C 1.116 176.827 175.510 0.335 0.000 1.199 25 N CA -0.218 52.982 53.050 0.250 0.000 0.928 25 N CB 0.113 38.763 38.487 0.272 0.000 1.059 25 N HN 0.271 nan 8.380 nan 0.000 0.467 26 F N 2.039 122.033 119.950 0.074 0.000 2.604 26 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 26 F C 1.514 177.214 175.800 -0.167 0.000 1.131 26 F CA 0.600 58.541 58.000 -0.099 0.000 1.457 26 F CB -0.252 38.627 39.000 -0.201 0.000 1.095 26 F HN 0.613 nan 8.300 nan 0.000 0.574 27 H N -1.301 117.933 119.070 0.275 0.000 2.487 27 H HA 0.582 5.137 4.556 -0.000 0.000 0.290 27 H C 0.203 175.681 175.328 0.250 0.000 1.081 27 H CA 0.184 56.406 56.048 0.291 0.000 1.116 27 H CB 0.230 30.123 29.762 0.218 0.000 1.560 27 H HN 0.014 nan 8.280 nan 0.000 0.548 28 A N 1.151 124.074 122.820 0.172 0.000 2.393 28 A HA 0.515 4.835 4.320 -0.000 0.000 0.306 28 A C -0.658 176.715 177.584 -0.350 0.000 1.050 28 A CA -0.517 51.463 52.037 -0.096 0.000 0.724 28 A CB 1.826 20.636 19.000 -0.316 0.000 1.248 28 A HN 0.075 nan 8.150 nan 0.000 0.424 29 V N 3.692 123.453 119.914 -0.255 0.000 2.334 29 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 29 V C -0.797 175.221 176.094 -0.127 0.000 1.016 29 V CA -0.297 61.872 62.300 -0.219 0.000 0.832 29 V CB 0.352 32.117 31.823 -0.097 0.000 0.999 29 V HN 0.803 nan 8.190 nan 0.000 0.439 30 Y N 2.861 123.277 120.300 0.193 0.000 2.289 30 Y HA 0.336 4.886 4.550 -0.000 0.000 0.332 30 Y C 1.693 177.654 175.900 0.101 0.000 1.324 30 Y CA -0.492 57.722 58.100 0.191 0.000 1.478 30 Y CB 0.358 38.871 38.460 0.088 0.000 1.378 30 Y HN 0.483 nan 8.280 nan 0.000 0.558 31 R N 0.650 121.122 120.500 -0.047 0.000 2.083 31 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 31 R C 1.377 177.606 176.300 -0.118 0.000 1.137 31 R CA 2.282 58.087 56.100 -0.492 0.000 0.951 31 R CB -0.495 29.285 30.300 -0.867 0.000 0.851 31 R HN 0.971 nan 8.270 nan 0.000 0.434 32 D N 0.216 120.593 120.400 -0.038 0.000 2.144 32 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 32 D C 1.183 177.513 176.300 0.051 0.000 0.978 32 D CA 1.193 55.196 54.000 0.006 0.000 0.833 32 D CB -0.680 40.125 40.800 0.008 0.000 0.961 32 D HN 0.247 nan 8.370 nan 0.000 0.470 33 D N 0.305 120.767 120.400 0.105 0.000 2.149 33 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 33 D C 2.172 178.486 176.300 0.022 0.000 0.990 33 D CA 0.477 54.545 54.000 0.113 0.000 0.839 33 D CB -0.267 40.620 40.800 0.146 0.000 0.948 33 D HN 0.228 nan 8.370 nan 0.000 0.460 34 L N 1.090 122.342 121.223 0.049 0.000 2.093 34 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 34 L C 2.139 178.985 176.870 -0.041 0.000 1.085 34 L CA 1.581 56.431 54.840 0.017 0.000 0.755 34 L CB -0.290 41.904 42.059 0.225 0.000 0.904 34 L HN -0.167 nan 8.230 nan 0.000 0.435 35 K N -0.399 120.003 120.400 0.005 0.000 2.063 35 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 35 K C 2.137 178.712 176.600 -0.042 0.000 1.048 35 K CA 1.727 58.013 56.287 -0.002 0.000 0.928 35 K CB -0.048 32.461 32.500 0.014 0.000 0.713 35 K HN 0.299 nan 8.250 nan 0.000 0.442 36 K N 0.736 121.111 120.400 -0.040 0.000 2.057 36 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 36 K C 2.210 178.693 176.600 -0.195 0.000 1.049 36 K CA 1.425 57.700 56.287 -0.021 0.000 0.931 36 K CB -0.243 32.325 32.500 0.113 0.000 0.714 36 K HN 0.229 nan 8.250 nan 0.000 0.440 37 L N 1.310 122.183 121.223 -0.583 0.000 2.012 37 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 37 L C 2.124 178.745 176.870 -0.416 0.000 1.073 37 L CA 1.376 55.598 54.840 -1.031 0.000 0.748 37 L CB -0.175 41.192 42.059 -1.152 0.000 0.891 37 L HN 0.176 nan 8.230 nan 0.000 0.431 38 L N -0.328 120.736 121.223 -0.264 0.000 2.046 38 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 38 L C 2.541 179.339 176.870 -0.120 0.000 1.077 38 L CA 1.451 56.178 54.840 -0.188 0.000 0.747 38 L CB -0.557 41.416 42.059 -0.143 0.000 0.896 38 L HN 0.310 nan 8.230 nan 0.000 0.432 39 E N -0.638 119.513 120.200 -0.081 0.000 2.110 39 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 39 E C 2.041 178.626 176.600 -0.026 0.000 0.988 39 E CA 1.720 58.098 56.400 -0.037 0.000 0.804 39 E CB -0.032 29.662 29.700 -0.011 0.000 0.745 39 E HN 0.454 nan 8.360 nan 0.000 0.458 40 T N 0.484 115.024 114.554 -0.023 0.000 2.976 40 T HA -0.008 4.342 4.350 -0.000 0.000 0.257 40 T C 1.392 176.103 174.700 0.018 0.000 1.051 40 T CA 0.675 62.795 62.100 0.032 0.000 1.141 40 T CB 0.160 69.113 68.868 0.142 0.000 0.881 40 T HN 0.038 nan 8.240 nan 0.000 0.461 41 E N 1.216 121.399 120.200 -0.028 0.000 2.447 41 E HA 0.164 4.514 4.350 -0.000 0.000 0.204 41 E C 0.874 177.437 176.600 -0.063 0.000 0.977 41 E CA 0.107 56.498 56.400 -0.016 0.000 0.950 41 E CB 0.527 30.226 29.700 -0.001 0.000 0.975 41 E HN 0.452 nan 8.360 nan 0.000 0.496 42 S N 1.708 117.342 115.700 -0.111 0.000 2.532 42 S HA 0.574 5.044 4.470 -0.000 0.000 0.301 42 S C -2.684 171.804 174.600 -0.186 0.000 1.083 42 S CA -1.558 56.541 58.200 -0.169 0.000 1.025 42 S CB 2.627 65.688 63.200 -0.232 0.000 1.056 42 S HN -0.258 nan 8.310 nan 0.000 0.494 43 P HA 0.181 nan 4.420 nan 0.000 0.273 43 P C 0.350 177.462 177.300 -0.314 0.000 1.250 43 P CA -0.161 62.745 63.100 -0.323 0.000 0.793 43 P CB 0.585 31.960 31.700 -0.541 0.000 1.011 44 Q N 0.954 120.658 119.800 -0.161 0.000 2.170 44 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 44 Q C 1.928 177.928 176.000 0.001 0.000 0.976 44 Q CA 1.996 57.774 55.803 -0.041 0.000 0.858 44 Q CB -1.324 27.435 28.738 0.034 0.000 0.907 44 Q HN 0.608 nan 8.270 nan 0.000 0.433 45 Y N -2.203 118.134 120.300 0.061 0.000 2.509 45 Y HA 0.091 4.640 4.550 -0.000 0.000 0.293 45 Y C 1.445 177.420 175.900 0.125 0.000 1.133 45 Y CA 0.272 58.416 58.100 0.074 0.000 1.283 45 Y CB -0.221 38.272 38.460 0.056 0.000 1.001 45 Y HN 0.043 nan 8.280 nan 0.000 0.555 46 I N 0.819 121.296 120.570 -0.154 0.000 2.385 46 I HA -0.063 4.107 4.170 -0.000 0.000 0.244 46 I C 2.401 178.666 176.117 0.247 0.000 1.089 46 I CA 0.767 62.128 61.300 0.102 0.000 1.410 46 I CB -1.003 36.907 38.000 -0.150 0.000 1.117 46 I HN 0.207 nan 8.210 nan 0.000 0.429 47 R N 1.647 122.182 120.500 0.059 0.000 2.117 47 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 47 R C 2.148 178.544 176.300 0.160 0.000 1.143 47 R CA 1.772 57.933 56.100 0.101 0.000 0.968 47 R CB -0.386 29.926 30.300 0.019 0.000 0.863 47 R HN 0.497 nan 8.270 nan 0.000 0.444 48 K N 1.004 121.483 120.400 0.133 0.000 2.360 48 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 48 K C 1.839 178.498 176.600 0.097 0.000 1.046 48 K CA 1.608 57.958 56.287 0.105 0.000 0.945 48 K CB -0.068 32.489 32.500 0.095 0.000 0.750 48 K HN 0.020 nan 8.250 nan 0.000 0.464 49 K N 1.115 121.595 120.400 0.133 0.000 2.147 49 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 49 K C 0.231 176.835 176.600 0.006 0.000 1.049 49 K CA 1.064 57.347 56.287 -0.006 0.000 0.936 49 K CB -0.123 32.234 32.500 -0.239 0.000 0.722 49 K HN 0.423 nan 8.250 nan 0.000 0.446 50 G N -1.480 107.401 108.800 0.135 0.000 2.911 50 G HA2 0.021 3.981 3.960 -0.000 0.000 0.686 50 G HA3 0.021 3.981 3.960 -0.000 0.000 0.686 50 G C 0.254 175.288 174.900 0.223 0.000 1.136 50 G CA -0.344 44.833 45.100 0.128 0.000 0.764 50 G HN 0.280 nan 8.290 nan 0.000 0.626 51 A N 0.946 123.884 122.820 0.197 0.000 1.969 51 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 51 A C 2.003 179.733 177.584 0.243 0.000 1.169 51 A CA 2.409 54.588 52.037 0.237 0.000 0.635 51 A CB -0.240 18.843 19.000 0.138 0.000 0.810 51 A HN 0.707 nan 8.150 nan 0.000 0.445 52 D N -0.253 120.239 120.400 0.152 0.000 2.144 52 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 52 D C 2.045 178.447 176.300 0.171 0.000 0.978 52 D CA 1.272 55.359 54.000 0.145 0.000 0.833 52 D CB -0.282 40.562 40.800 0.073 0.000 0.961 52 D HN 0.229 nan 8.370 nan 0.000 0.470 53 V N -0.337 119.637 119.914 0.099 0.000 2.307 53 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 53 V C 2.128 178.228 176.094 0.010 0.000 1.045 53 V CA 1.273 63.574 62.300 0.001 0.000 1.024 53 V CB -0.651 31.101 31.823 -0.118 0.000 0.651 53 V HN 0.269 nan 8.190 nan 0.000 0.449 54 W N -0.820 120.531 121.300 0.085 0.000 2.355 54 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 54 W C 2.410 178.990 176.519 0.101 0.000 1.206 54 W CA 1.446 58.835 57.345 0.073 0.000 1.284 54 W CB -0.487 29.015 29.460 0.069 0.000 1.145 54 W HN 0.218 nan 8.180 nan 0.000 0.502 55 F N 1.495 121.606 119.950 0.268 0.000 2.095 55 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 55 F C 2.512 178.392 175.800 0.133 0.000 1.104 55 F CA 2.353 60.460 58.000 0.179 0.000 1.232 55 F CB -0.619 38.461 39.000 0.133 0.000 0.987 55 F HN -0.272 nan 8.300 nan 0.000 0.475 56 K N 0.313 120.860 120.400 0.244 0.000 2.063 56 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 56 K C 2.220 178.829 176.600 0.015 0.000 1.048 56 K CA 1.888 58.242 56.287 0.112 0.000 0.928 56 K CB -0.407 32.160 32.500 0.110 0.000 0.713 56 K HN 0.449 nan 8.250 nan 0.000 0.442 57 E N 0.347 120.562 120.200 0.026 0.000 2.118 57 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 57 E C 1.856 178.469 176.600 0.023 0.000 0.992 57 E CA 1.167 57.572 56.400 0.008 0.000 0.804 57 E CB 0.047 29.728 29.700 -0.032 0.000 0.741 57 E HN 0.361 nan 8.360 nan 0.000 0.458 58 L N 0.197 121.432 121.223 0.019 0.000 2.307 58 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 58 L C 1.068 177.852 176.870 -0.143 0.000 1.099 58 L CA 0.046 54.870 54.840 -0.027 0.000 0.816 58 L CB 0.132 42.192 42.059 0.002 0.000 0.952 58 L HN 0.014 nan 8.230 nan 0.000 0.455 59 D N 0.896 121.134 120.400 -0.270 0.000 2.551 59 D HA 0.043 4.683 4.640 -0.000 0.000 0.223 59 D C 1.326 177.553 176.300 -0.121 0.000 1.144 59 D CA 0.004 53.829 54.000 -0.292 0.000 1.025 59 D CB 0.364 40.858 40.800 -0.509 0.000 1.085 59 D HN -0.061 nan 8.370 nan 0.000 0.506 60 I N 2.328 122.851 120.570 -0.079 0.000 2.163 60 I HA -0.245 3.924 4.170 -0.000 0.000 0.243 60 I C 1.832 177.935 176.117 -0.023 0.000 1.085 60 I CA 1.030 62.306 61.300 -0.041 0.000 1.347 60 I CB -1.015 36.964 38.000 -0.034 0.000 1.044 60 I HN 0.459 nan 8.210 nan 0.000 0.408 61 N N 0.799 119.489 118.700 -0.017 0.000 2.314 61 N HA -0.098 4.642 4.740 -0.000 0.000 0.200 61 N C 0.410 175.931 175.510 0.018 0.000 1.135 61 N CA 0.944 53.996 53.050 0.004 0.000 0.835 61 N CB -0.973 37.521 38.487 0.011 0.000 0.989 61 N HN 0.449 nan 8.380 nan 0.000 0.478 62 T N -1.629 112.932 114.554 0.013 0.000 3.708 62 T HA -0.251 4.099 4.350 -0.000 0.000 0.375 62 T C 0.017 174.764 174.700 0.078 0.000 0.763 62 T CA 1.105 63.232 62.100 0.045 0.000 1.915 62 T CB -2.288 66.610 68.868 0.050 0.000 1.783 62 T HN 0.587 nan 8.240 nan 0.000 0.734 63 D N -0.273 120.177 120.400 0.084 0.000 2.363 63 D HA 0.345 4.985 4.640 -0.000 0.000 0.214 63 D C 1.663 178.078 176.300 0.192 0.000 1.093 63 D CA 0.310 54.380 54.000 0.117 0.000 0.837 63 D CB -0.354 40.504 40.800 0.096 0.000 0.948 63 D HN 1.397 nan 8.370 nan 0.000 0.507 64 G N -0.632 108.324 108.800 0.260 0.000 2.143 64 G HA2 0.024 3.984 3.960 -0.000 0.000 0.249 64 G HA3 0.024 3.984 3.960 -0.000 0.000 0.249 64 G C 0.305 175.571 174.900 0.609 0.000 0.981 64 G CA 0.177 45.543 45.100 0.442 0.000 0.665 64 G HN 0.980 nan 8.290 nan 0.000 0.528 65 A N -1.543 121.497 122.820 0.367 0.000 2.594 65 A HA 0.870 5.190 4.320 -0.000 0.000 0.291 65 A C -0.853 176.743 177.584 0.020 0.000 1.105 65 A CA -0.120 52.059 52.037 0.236 0.000 0.694 65 A CB 1.914 20.932 19.000 0.031 0.000 1.291 65 A HN 1.267 nan 8.150 nan 0.000 0.410 66 V N 2.947 122.882 119.914 0.035 0.000 2.357 66 V HA 0.322 4.442 4.120 -0.000 0.000 0.284 66 V C -0.039 176.159 176.094 0.174 0.000 1.018 66 V CA -0.636 61.683 62.300 0.033 0.000 0.841 66 V CB 0.955 32.824 31.823 0.076 0.000 0.991 66 V HN 1.055 nan 8.190 nan 0.000 0.437 67 N N 3.559 122.331 118.700 0.119 0.000 2.418 67 N HA 0.196 4.935 4.740 -0.000 0.000 0.283 67 N C 0.808 176.291 175.510 -0.044 0.000 1.267 67 N CA -0.506 52.636 53.050 0.154 0.000 0.975 67 N CB 0.367 38.923 38.487 0.115 0.000 1.167 67 N HN 0.341 nan 8.380 nan 0.000 0.581 68 F N 0.111 119.840 119.950 -0.369 0.000 2.146 68 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 68 F C 2.413 178.075 175.800 -0.229 0.000 1.096 68 F CA 1.865 59.457 58.000 -0.681 0.000 1.275 68 F CB -0.403 38.261 39.000 -0.561 0.000 1.008 68 F HN 0.717 nan 8.300 nan 0.000 0.480 69 Q N -0.129 119.548 119.800 -0.205 0.000 2.119 69 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 69 Q C 1.782 177.646 176.000 -0.226 0.000 0.972 69 Q CA 1.852 57.514 55.803 -0.234 0.000 0.847 69 Q CB -0.917 27.775 28.738 -0.076 0.000 0.903 69 Q HN 0.527 nan 8.270 nan 0.000 0.433 70 E N 0.522 120.639 120.200 -0.139 0.000 2.077 70 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 70 E C 1.711 178.255 176.600 -0.094 0.000 0.989 70 E CA 1.159 57.502 56.400 -0.095 0.000 0.800 70 E CB -0.259 29.410 29.700 -0.050 0.000 0.746 70 E HN 0.378 nan 8.360 nan 0.000 0.452 71 F N 1.671 121.454 119.950 -0.277 0.000 2.161 71 F HA -0.166 4.360 4.527 -0.000 0.000 0.300 71 F C 1.786 177.374 175.800 -0.352 0.000 1.089 71 F CA 1.163 59.003 58.000 -0.267 0.000 1.282 71 F CB -0.180 38.681 39.000 -0.232 0.000 1.010 71 F HN -0.084 nan 8.300 nan 0.000 0.485 72 L N -0.072 120.755 121.223 -0.660 0.000 2.261 72 L HA -0.251 4.088 4.340 -0.000 0.000 0.216 72 L C 2.418 179.037 176.870 -0.418 0.000 1.114 72 L CA 0.994 55.448 54.840 -0.643 0.000 0.777 72 L CB -0.699 41.034 42.059 -0.544 0.000 0.910 72 L HN 0.250 nan 8.230 nan 0.000 0.440 73 I N -0.712 119.684 120.570 -0.290 0.000 2.179 73 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 73 I C 2.458 178.477 176.117 -0.163 0.000 1.088 73 I CA 1.011 62.217 61.300 -0.156 0.000 1.357 73 I CB -0.196 37.771 38.000 -0.055 0.000 1.051 73 I HN 0.226 nan 8.210 nan 0.000 0.409 74 L N 0.568 121.630 121.223 -0.269 0.000 2.012 74 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 74 L C 2.398 179.009 176.870 -0.431 0.000 1.073 74 L CA 1.820 56.408 54.840 -0.420 0.000 0.748 74 L CB -0.556 41.179 42.059 -0.539 0.000 0.891 74 L HN -0.015 nan 8.230 nan 0.000 0.431 75 V N -0.111 119.458 119.914 -0.575 0.000 2.295 75 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 75 V C 2.545 178.489 176.094 -0.250 0.000 1.049 75 V CA 2.259 64.282 62.300 -0.463 0.000 1.024 75 V CB -0.528 30.944 31.823 -0.585 0.000 0.648 75 V HN 0.440 nan 8.190 nan 0.000 0.447 76 I N -0.416 120.023 120.570 -0.217 0.000 2.163 76 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 76 I C 2.584 178.671 176.117 -0.051 0.000 1.085 76 I CA 1.845 63.077 61.300 -0.114 0.000 1.347 76 I CB -0.405 37.536 38.000 -0.099 0.000 1.044 76 I HN 0.259 nan 8.210 nan 0.000 0.408 77 K N 0.205 120.589 120.400 -0.026 0.000 2.057 77 K HA -0.140 4.179 4.320 -0.000 0.000 0.207 77 K C 2.169 178.818 176.600 0.082 0.000 1.049 77 K CA 1.453 57.785 56.287 0.075 0.000 0.931 77 K CB -0.135 32.499 32.500 0.224 0.000 0.714 77 K HN 0.257 nan 8.250 nan 0.000 0.440 78 M N -0.211 119.385 119.600 -0.006 0.000 2.117 78 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 78 M C 2.336 178.673 176.300 0.063 0.000 1.065 78 M CA 1.794 57.102 55.300 0.013 0.000 1.114 78 M CB -0.547 31.991 32.600 -0.104 0.000 1.361 78 M HN 0.358 nan 8.290 nan 0.000 0.408 79 G N -0.236 108.574 108.800 0.016 0.000 2.421 79 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 79 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 79 G C 1.475 176.429 174.900 0.090 0.000 1.171 79 G CA 0.825 45.949 45.100 0.039 0.000 0.775 79 G HN 0.308 nan 8.290 nan 0.000 0.543 80 V N 1.572 121.531 119.914 0.076 0.000 2.295 80 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 80 V C 3.333 179.515 176.094 0.147 0.000 1.049 80 V CA 2.160 64.523 62.300 0.106 0.000 1.024 80 V CB -0.885 30.981 31.823 0.072 0.000 0.648 80 V HN 0.482 nan 8.190 nan 0.000 0.447 81 A N -0.180 122.730 122.820 0.150 0.000 1.898 81 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 81 A C 2.414 180.069 177.584 0.118 0.000 1.181 81 A CA 1.976 54.098 52.037 0.142 0.000 0.620 81 A CB -0.779 18.384 19.000 0.271 0.000 0.819 81 A HN 0.568 nan 8.150 nan 0.000 0.442 82 A N -1.145 121.798 122.820 0.205 0.000 1.902 82 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 82 A C 2.129 179.793 177.584 0.132 0.000 1.181 82 A CA 1.734 53.883 52.037 0.187 0.000 0.623 82 A CB -0.984 18.129 19.000 0.188 0.000 0.818 82 A HN 0.771 nan 8.150 nan 0.000 0.443 83 H N -0.030 119.084 119.070 0.073 0.000 2.353 83 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 83 H C 2.014 177.427 175.328 0.142 0.000 1.090 83 H CA 2.017 58.114 56.048 0.081 0.000 1.327 83 H CB -0.115 29.680 29.762 0.056 0.000 1.383 83 H HN 0.475 nan 8.280 nan 0.000 0.508 84 K N 0.321 120.741 120.400 0.034 0.000 2.044 84 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 84 K C 2.441 178.958 176.600 -0.139 0.000 1.049 84 K CA 1.544 57.794 56.287 -0.062 0.000 0.927 84 K CB 0.141 32.617 32.500 -0.039 0.000 0.713 84 K HN 0.220 nan 8.250 nan 0.000 0.443 85 K N 0.290 120.619 120.400 -0.117 0.000 2.057 85 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 85 K C 2.150 178.710 176.600 -0.067 0.000 1.049 85 K CA 1.656 57.864 56.287 -0.131 0.000 0.931 85 K CB -0.423 31.987 32.500 -0.150 0.000 0.714 85 K HN 0.228 nan 8.250 nan 0.000 0.440 86 S N 1.265 116.950 115.700 -0.025 0.000 2.547 86 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 86 S C 0.866 175.494 174.600 0.048 0.000 0.980 86 S CA 0.330 58.532 58.200 0.003 0.000 0.941 86 S CB -0.589 62.615 63.200 0.007 0.000 0.763 86 S HN 0.425 nan 8.310 nan 0.000 0.532 87 H N 0.000 118.962 119.070 -0.181 0.000 2.539 87 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 87 H CA 0.000 55.966 56.048 -0.137 0.000 1.023 87 H CB 0.000 29.678 29.762 -0.140 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496