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_B DATA FIRST_RESID 1 DATA SEQUENCE MLTELEKALN SIIDVYHKYS LIKGNFHAVY RDDLKKLLET ESPQYIRKKG DATA SEQUENCE ADVWFKELDI NTDGAVNFQE FLILVIKMGV AAHKKSHE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 2.770 123.995 121.223 0.002 0.000 2.461 2 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 2 L C 1.256 178.129 176.870 0.005 0.000 1.197 2 L CA 0.865 55.708 54.840 0.004 0.000 0.836 2 L CB 1.003 43.065 42.059 0.004 0.000 1.105 2 L HN 0.755 nan 8.230 nan 0.000 0.477 3 T N -0.760 113.798 114.554 0.006 0.000 2.766 3 T HA 0.135 4.485 4.350 -0.000 0.000 0.295 3 T C 1.059 175.765 174.700 0.010 0.000 1.024 3 T CA -0.603 61.502 62.100 0.007 0.000 1.018 3 T CB 0.655 69.527 68.868 0.007 0.000 1.002 3 T HN 0.538 nan 8.240 nan 0.000 0.532 4 E N 0.114 120.320 120.200 0.010 0.000 2.110 4 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 4 E C 1.977 178.586 176.600 0.016 0.000 0.988 4 E CA 0.680 57.088 56.400 0.013 0.000 0.804 4 E CB -0.552 29.155 29.700 0.013 0.000 0.745 4 E HN 0.637 nan 8.360 nan 0.000 0.458 5 L N 0.916 122.148 121.223 0.014 0.000 2.017 5 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 5 L C 2.108 178.989 176.870 0.019 0.000 1.073 5 L CA 1.588 56.438 54.840 0.016 0.000 0.745 5 L CB -0.157 41.909 42.059 0.011 0.000 0.894 5 L HN 0.135 nan 8.230 nan 0.000 0.432 6 E N -0.223 119.987 120.200 0.016 0.000 2.110 6 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 6 E C 2.128 178.741 176.600 0.022 0.000 0.988 6 E CA 1.289 57.700 56.400 0.018 0.000 0.804 6 E CB 0.039 29.747 29.700 0.013 0.000 0.745 6 E HN 0.455 nan 8.360 nan 0.000 0.458 7 K N 0.457 120.869 120.400 0.020 0.000 2.097 7 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 7 K C 2.148 178.767 176.600 0.032 0.000 1.050 7 K CA 0.976 57.276 56.287 0.021 0.000 0.938 7 K CB -0.079 32.431 32.500 0.017 0.000 0.718 7 K HN 0.056 nan 8.250 nan 0.000 0.442 8 A N 1.469 124.310 122.820 0.034 0.000 1.902 8 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 8 A C 2.090 179.709 177.584 0.059 0.000 1.181 8 A CA 1.272 53.335 52.037 0.044 0.000 0.623 8 A CB -0.673 18.349 19.000 0.037 0.000 0.818 8 A HN 0.152 nan 8.150 nan 0.000 0.443 9 L N -0.444 120.812 121.223 0.054 0.000 2.046 9 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 9 L C 2.167 179.092 176.870 0.091 0.000 1.077 9 L CA 1.400 56.284 54.840 0.073 0.000 0.747 9 L CB -0.780 41.313 42.059 0.058 0.000 0.896 9 L HN 0.357 nan 8.230 nan 0.000 0.432 10 N N -0.626 118.110 118.700 0.061 0.000 2.309 10 N HA -0.144 4.596 4.740 -0.000 0.000 0.182 10 N C 2.061 177.607 175.510 0.059 0.000 1.018 10 N CA 1.200 54.277 53.050 0.045 0.000 0.876 10 N CB -0.095 38.402 38.487 0.016 0.000 0.972 10 N HN 0.130 nan 8.380 nan 0.000 0.434 11 S N 0.289 116.032 115.700 0.072 0.000 2.406 11 S HA 0.113 4.583 4.470 -0.000 0.000 0.228 11 S C 1.899 176.582 174.600 0.138 0.000 1.020 11 S CA 0.274 58.523 58.200 0.082 0.000 0.965 11 S CB -0.075 63.167 63.200 0.070 0.000 0.798 11 S HN 0.202 nan 8.310 nan 0.000 0.488 12 I N 1.166 121.843 120.570 0.178 0.000 2.226 12 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 12 I C 2.031 178.397 176.117 0.414 0.000 1.100 12 I CA 1.204 62.681 61.300 0.296 0.000 1.374 12 I CB -0.364 37.797 38.000 0.267 0.000 1.057 12 I HN 0.325 nan 8.210 nan 0.000 0.413 13 I N 0.732 121.482 120.570 0.301 0.000 2.208 13 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 13 I C 2.242 178.430 176.117 0.119 0.000 1.097 13 I CA 1.720 63.107 61.300 0.145 0.000 1.363 13 I CB -0.445 37.492 38.000 -0.105 0.000 1.051 13 I HN 0.272 nan 8.210 nan 0.000 0.413 14 D N 0.570 121.028 120.400 0.097 0.000 2.117 14 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 14 D C 2.172 178.547 176.300 0.125 0.000 0.987 14 D CA 1.099 55.150 54.000 0.085 0.000 0.829 14 D CB 0.103 40.932 40.800 0.050 0.000 0.961 14 D HN 0.069 nan 8.370 nan 0.000 0.460 15 V N 0.105 120.118 119.914 0.165 0.000 2.255 15 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 15 V C 2.175 178.351 176.094 0.138 0.000 1.051 15 V CA 2.078 64.490 62.300 0.187 0.000 1.018 15 V CB -0.963 31.015 31.823 0.260 0.000 0.641 15 V HN 0.333 nan 8.190 nan 0.000 0.445 16 Y N 0.757 121.013 120.300 -0.074 0.000 2.128 16 Y HA -0.348 4.202 4.550 -0.000 0.000 0.284 16 Y C 2.668 178.529 175.900 -0.065 0.000 1.154 16 Y CA 2.412 60.325 58.100 -0.311 0.000 1.149 16 Y CB -0.606 37.685 38.460 -0.282 0.000 0.976 16 Y HN 0.446 nan 8.280 nan 0.000 0.505 17 H N 0.412 119.406 119.070 -0.127 0.000 2.426 17 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 17 H C 2.098 177.244 175.328 -0.304 0.000 1.107 17 H CA 2.140 58.057 56.048 -0.218 0.000 1.298 17 H CB -0.087 29.599 29.762 -0.127 0.000 1.377 17 H HN 0.324 nan 8.280 nan 0.000 0.519 18 K N -0.858 119.390 120.400 -0.253 0.000 2.063 18 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 18 K C 1.571 177.767 176.600 -0.674 0.000 1.048 18 K CA 1.795 57.806 56.287 -0.461 0.000 0.928 18 K CB -0.110 32.109 32.500 -0.468 0.000 0.713 18 K HN 0.427 nan 8.250 nan 0.000 0.442 19 Y N -0.178 119.909 120.300 -0.355 0.000 2.503 19 Y HA -0.056 4.494 4.550 -0.000 0.000 0.277 19 Y C 2.625 178.296 175.900 -0.381 0.000 1.102 19 Y CA 0.765 58.669 58.100 -0.327 0.000 1.261 19 Y CB 0.066 38.347 38.460 -0.298 0.000 1.096 19 Y HN 0.083 nan 8.280 nan 0.000 0.546 20 S N -0.176 115.245 115.700 -0.464 0.000 2.453 20 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 20 S C 1.666 176.119 174.600 -0.245 0.000 1.005 20 S CA 0.736 58.699 58.200 -0.395 0.000 0.949 20 S CB -0.702 62.162 63.200 -0.561 0.000 0.774 20 S HN 0.465 nan 8.310 nan 0.000 0.510 21 L N 0.645 121.579 121.223 -0.483 0.000 2.478 21 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 21 L C 2.187 178.808 176.870 -0.414 0.000 1.140 21 L CA 0.345 54.743 54.840 -0.737 0.000 0.842 21 L CB -0.503 40.998 42.059 -0.930 0.000 0.953 21 L HN 0.319 nan 8.230 nan 0.000 0.452 22 I N 0.214 120.665 120.570 -0.199 0.000 2.127 22 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 22 I C 1.146 177.311 176.117 0.081 0.000 1.075 22 I CA 1.565 62.823 61.300 -0.070 0.000 1.334 22 I CB -0.121 37.868 38.000 -0.018 0.000 1.040 22 I HN 0.325 nan 8.210 nan 0.000 0.405 23 K N -0.529 120.003 120.400 0.220 0.000 2.548 23 K HA 0.557 4.877 4.320 -0.000 0.000 0.282 23 K C 0.099 176.922 176.600 0.372 0.000 1.006 23 K CA -0.260 56.185 56.287 0.262 0.000 0.892 23 K CB 1.633 34.208 32.500 0.125 0.000 1.499 23 K HN 0.137 nan 8.250 nan 0.000 0.433 24 G N 1.440 110.344 108.800 0.174 0.000 2.566 24 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 24 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 24 G C -0.647 174.298 174.900 0.075 0.000 1.225 24 G CA 0.273 45.443 45.100 0.116 0.000 0.966 24 G HN 0.905 nan 8.290 nan 0.000 0.560 25 N N 1.082 119.936 118.700 0.255 0.000 2.483 25 N HA 0.232 4.972 4.740 -0.000 0.000 0.264 25 N C 0.980 176.632 175.510 0.237 0.000 1.197 25 N CA -0.197 52.940 53.050 0.146 0.000 0.927 25 N CB 0.115 38.746 38.487 0.240 0.000 1.065 25 N HN 0.284 nan 8.380 nan 0.000 0.461 26 F N 1.971 121.947 119.950 0.043 0.000 2.802 26 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 26 F C 1.336 176.972 175.800 -0.273 0.000 1.168 26 F CA 0.265 58.179 58.000 -0.143 0.000 1.433 26 F CB -0.285 38.594 39.000 -0.202 0.000 1.115 26 F HN 0.583 nan 8.300 nan 0.000 0.582 27 H N -1.043 118.184 119.070 0.262 0.000 2.488 27 H HA 0.654 5.210 4.556 -0.000 0.000 0.294 27 H C 0.201 175.659 175.328 0.216 0.000 1.088 27 H CA 0.122 56.326 56.048 0.259 0.000 1.086 27 H CB 0.166 30.045 29.762 0.195 0.000 1.569 27 H HN 0.052 nan 8.280 nan 0.000 0.548 28 A N 1.030 123.941 122.820 0.152 0.000 2.449 28 A HA 0.526 4.846 4.320 -0.000 0.000 0.302 28 A C -0.767 176.626 177.584 -0.319 0.000 1.048 28 A CA -0.528 51.458 52.037 -0.084 0.000 0.708 28 A CB 1.921 20.739 19.000 -0.302 0.000 1.274 28 A HN 0.081 nan 8.150 nan 0.000 0.410 29 V N 2.967 122.741 119.914 -0.233 0.000 2.398 29 V HA 0.438 4.558 4.120 -0.000 0.000 0.286 29 V C -0.783 175.238 176.094 -0.122 0.000 1.026 29 V CA -0.202 61.993 62.300 -0.175 0.000 0.868 29 V CB 0.801 32.606 31.823 -0.031 0.000 0.982 29 V HN 0.822 nan 8.190 nan 0.000 0.443 30 Y N 3.032 123.468 120.300 0.227 0.000 2.496 30 Y HA 0.462 5.012 4.550 -0.000 0.000 0.325 30 Y C 1.670 177.603 175.900 0.057 0.000 1.271 30 Y CA -0.838 57.379 58.100 0.196 0.000 1.368 30 Y CB 0.552 39.058 38.460 0.076 0.000 1.415 30 Y HN 0.403 nan 8.280 nan 0.000 0.527 31 R N 0.032 120.404 120.500 -0.213 0.000 2.096 31 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 31 R C 1.366 177.607 176.300 -0.099 0.000 1.139 31 R CA 2.275 58.063 56.100 -0.520 0.000 0.952 31 R CB -0.372 29.566 30.300 -0.603 0.000 0.854 31 R HN 0.780 nan 8.270 nan 0.000 0.436 32 D N 0.217 120.605 120.400 -0.021 0.000 2.178 32 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 32 D C 1.260 177.603 176.300 0.072 0.000 0.974 32 D CA 1.087 55.101 54.000 0.024 0.000 0.841 32 D CB 0.035 40.850 40.800 0.024 0.000 0.953 32 D HN 0.120 nan 8.370 nan 0.000 0.478 33 D N 0.031 120.504 120.400 0.122 0.000 2.097 33 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 33 D C 2.111 178.453 176.300 0.070 0.000 0.989 33 D CA 0.517 54.608 54.000 0.150 0.000 0.827 33 D CB -0.421 40.482 40.800 0.172 0.000 0.966 33 D HN 0.249 nan 8.370 nan 0.000 0.456 34 L N 1.296 122.578 121.223 0.097 0.000 2.046 34 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 34 L C 2.200 179.070 176.870 -0.001 0.000 1.077 34 L CA 1.710 56.587 54.840 0.061 0.000 0.747 34 L CB -0.366 41.858 42.059 0.273 0.000 0.896 34 L HN -0.124 nan 8.230 nan 0.000 0.432 35 K N -0.429 119.997 120.400 0.042 0.000 2.044 35 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 35 K C 2.140 178.732 176.600 -0.012 0.000 1.049 35 K CA 1.885 58.188 56.287 0.026 0.000 0.927 35 K CB -0.089 32.432 32.500 0.035 0.000 0.713 35 K HN 0.311 nan 8.250 nan 0.000 0.443 36 K N 0.606 121.006 120.400 -0.000 0.000 2.097 36 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 36 K C 2.208 178.727 176.600 -0.135 0.000 1.049 36 K CA 1.304 57.608 56.287 0.029 0.000 0.933 36 K CB -0.181 32.426 32.500 0.178 0.000 0.717 36 K HN 0.223 nan 8.250 nan 0.000 0.442 37 L N 1.218 122.148 121.223 -0.487 0.000 2.017 37 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 37 L C 2.082 178.736 176.870 -0.360 0.000 1.073 37 L CA 1.241 55.556 54.840 -0.876 0.000 0.745 37 L CB -0.116 41.359 42.059 -0.972 0.000 0.894 37 L HN 0.157 nan 8.230 nan 0.000 0.432 38 L N -0.428 120.657 121.223 -0.231 0.000 2.083 38 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 38 L C 2.507 179.310 176.870 -0.111 0.000 1.083 38 L CA 1.377 56.111 54.840 -0.177 0.000 0.752 38 L CB -0.503 41.477 42.059 -0.133 0.000 0.899 38 L HN 0.316 nan 8.230 nan 0.000 0.433 39 E N -0.750 119.407 120.200 -0.072 0.000 2.106 39 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 39 E C 1.979 178.565 176.600 -0.022 0.000 0.984 39 E CA 1.656 58.038 56.400 -0.030 0.000 0.806 39 E CB 0.036 29.735 29.700 -0.002 0.000 0.750 39 E HN 0.446 nan 8.360 nan 0.000 0.458 40 T N 0.361 114.903 114.554 -0.019 0.000 3.031 40 T HA 0.021 4.371 4.350 -0.000 0.000 0.254 40 T C 1.359 176.063 174.700 0.008 0.000 1.060 40 T CA 0.540 62.655 62.100 0.025 0.000 1.135 40 T CB 0.217 69.156 68.868 0.118 0.000 0.896 40 T HN 0.020 nan 8.240 nan 0.000 0.472 41 E N 1.393 121.570 120.200 -0.038 0.000 2.473 41 E HA 0.164 4.514 4.350 -0.000 0.000 0.204 41 E C 0.746 177.307 176.600 -0.066 0.000 0.994 41 E CA 0.098 56.482 56.400 -0.026 0.000 0.945 41 E CB 0.621 30.308 29.700 -0.020 0.000 0.990 41 E HN 0.475 nan 8.360 nan 0.000 0.493 42 S N 1.389 117.022 115.700 -0.111 0.000 2.568 42 S HA 0.639 5.109 4.470 -0.000 0.000 0.302 42 S C -2.769 171.721 174.600 -0.182 0.000 1.082 42 S CA -1.595 56.504 58.200 -0.168 0.000 1.009 42 S CB 2.547 65.610 63.200 -0.228 0.000 1.069 42 S HN -0.259 nan 8.310 nan 0.000 0.500 43 P HA 0.197 nan 4.420 nan 0.000 0.276 43 P C 0.596 177.702 177.300 -0.324 0.000 1.252 43 P CA -0.415 62.489 63.100 -0.327 0.000 0.802 43 P CB 0.533 31.912 31.700 -0.536 0.000 1.035 44 Q N 1.060 120.762 119.800 -0.164 0.000 2.135 44 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 44 Q C 1.817 177.812 176.000 -0.009 0.000 0.981 44 Q CA 2.137 57.911 55.803 -0.047 0.000 0.856 44 Q CB -0.628 28.129 28.738 0.031 0.000 0.902 44 Q HN 0.635 nan 8.270 nan 0.000 0.425 45 Y N -1.514 118.824 120.300 0.062 0.000 2.421 45 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 45 Y C 1.861 177.836 175.900 0.125 0.000 1.136 45 Y CA 0.344 58.489 58.100 0.075 0.000 1.255 45 Y CB -0.368 38.127 38.460 0.057 0.000 0.991 45 Y HN -0.011 nan 8.280 nan 0.000 0.552 46 I N 0.909 121.389 120.570 -0.150 0.000 2.339 46 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 46 I C 2.427 178.692 176.117 0.247 0.000 1.096 46 I CA 0.879 62.239 61.300 0.099 0.000 1.408 46 I CB -1.040 36.869 38.000 -0.152 0.000 1.092 46 I HN 0.237 nan 8.210 nan 0.000 0.423 47 R N 1.530 122.069 120.500 0.066 0.000 2.127 47 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 47 R C 2.167 178.567 176.300 0.166 0.000 1.134 47 R CA 1.534 57.697 56.100 0.105 0.000 0.975 47 R CB -0.294 30.019 30.300 0.022 0.000 0.865 47 R HN 0.494 nan 8.270 nan 0.000 0.447 48 K N 0.924 121.407 120.400 0.139 0.000 2.360 48 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 48 K C 1.851 178.511 176.600 0.100 0.000 1.046 48 K CA 1.517 57.869 56.287 0.108 0.000 0.945 48 K CB -0.064 32.494 32.500 0.097 0.000 0.750 48 K HN -0.017 nan 8.250 nan 0.000 0.464 49 K N 1.150 121.628 120.400 0.130 0.000 2.152 49 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 49 K C 0.230 176.841 176.600 0.019 0.000 1.048 49 K CA 1.198 57.483 56.287 -0.004 0.000 0.933 49 K CB -0.208 32.145 32.500 -0.245 0.000 0.721 49 K HN 0.446 nan 8.250 nan 0.000 0.447 50 G N -1.697 107.192 108.800 0.149 0.000 2.911 50 G HA2 0.038 3.998 3.960 -0.000 0.000 0.686 50 G HA3 0.038 3.998 3.960 -0.000 0.000 0.686 50 G C 0.276 175.318 174.900 0.238 0.000 1.136 50 G CA -0.304 44.880 45.100 0.140 0.000 0.764 50 G HN 0.290 nan 8.290 nan 0.000 0.626 51 A N 1.193 124.140 122.820 0.212 0.000 1.933 51 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 51 A C 2.047 179.790 177.584 0.266 0.000 1.175 51 A CA 2.516 54.703 52.037 0.249 0.000 0.628 51 A CB -0.288 18.799 19.000 0.146 0.000 0.814 51 A HN 0.726 nan 8.150 nan 0.000 0.444 52 D N -0.294 120.210 120.400 0.173 0.000 2.117 52 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 52 D C 2.074 178.485 176.300 0.186 0.000 0.982 52 D CA 1.289 55.389 54.000 0.166 0.000 0.828 52 D CB -0.430 40.421 40.800 0.086 0.000 0.967 52 D HN 0.196 nan 8.370 nan 0.000 0.464 53 V N -0.090 119.891 119.914 0.112 0.000 2.287 53 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 53 V C 2.139 178.250 176.094 0.028 0.000 1.053 53 V CA 1.482 63.792 62.300 0.017 0.000 1.027 53 V CB -0.626 31.139 31.823 -0.097 0.000 0.646 53 V HN 0.298 nan 8.190 nan 0.000 0.447 54 W N -1.066 120.284 121.300 0.083 0.000 2.358 54 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 54 W C 2.391 178.961 176.519 0.085 0.000 1.208 54 W CA 1.406 58.792 57.345 0.068 0.000 1.274 54 W CB -0.477 29.022 29.460 0.065 0.000 1.138 54 W HN 0.220 nan 8.180 nan 0.000 0.515 55 F N 1.361 121.473 119.950 0.271 0.000 2.126 55 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 55 F C 2.487 178.368 175.800 0.135 0.000 1.096 55 F CA 2.175 60.284 58.000 0.182 0.000 1.255 55 F CB -0.487 38.596 39.000 0.139 0.000 0.997 55 F HN -0.276 nan 8.300 nan 0.000 0.479 56 K N 0.250 120.800 120.400 0.251 0.000 2.097 56 K HA -0.244 4.076 4.320 -0.000 0.000 0.205 56 K C 2.178 178.801 176.600 0.039 0.000 1.050 56 K CA 1.708 58.078 56.287 0.138 0.000 0.938 56 K CB -0.291 32.277 32.500 0.113 0.000 0.718 56 K HN 0.417 nan 8.250 nan 0.000 0.442 57 E N 0.406 120.627 120.200 0.035 0.000 2.072 57 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 57 E C 1.896 178.509 176.600 0.021 0.000 0.985 57 E CA 0.930 57.336 56.400 0.009 0.000 0.801 57 E CB 0.075 29.755 29.700 -0.034 0.000 0.750 57 E HN 0.323 nan 8.360 nan 0.000 0.452 58 L N 0.438 121.673 121.223 0.021 0.000 2.270 58 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 58 L C 1.065 177.845 176.870 -0.149 0.000 1.104 58 L CA 0.148 54.964 54.840 -0.041 0.000 0.804 58 L CB 0.036 42.074 42.059 -0.035 0.000 0.937 58 L HN 0.046 nan 8.230 nan 0.000 0.450 59 D N 0.900 121.152 120.400 -0.246 0.000 2.551 59 D HA 0.033 4.673 4.640 -0.000 0.000 0.223 59 D C 1.347 177.598 176.300 -0.081 0.000 1.144 59 D CA 0.029 53.893 54.000 -0.227 0.000 1.025 59 D CB 0.344 40.950 40.800 -0.324 0.000 1.085 59 D HN -0.030 nan 8.370 nan 0.000 0.506 60 I N 2.250 122.785 120.570 -0.058 0.000 2.226 60 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 60 I C 1.786 177.898 176.117 -0.008 0.000 1.100 60 I CA 0.923 62.207 61.300 -0.027 0.000 1.374 60 I CB -0.960 37.025 38.000 -0.026 0.000 1.057 60 I HN 0.445 nan 8.210 nan 0.000 0.413 61 N N 0.821 119.519 118.700 -0.003 0.000 2.322 61 N HA -0.101 4.639 4.740 -0.000 0.000 0.194 61 N C 0.463 175.991 175.510 0.031 0.000 1.126 61 N CA 0.975 54.034 53.050 0.015 0.000 0.845 61 N CB -0.865 37.633 38.487 0.019 0.000 0.976 61 N HN 0.438 nan 8.380 nan 0.000 0.475 62 T N -1.409 113.165 114.554 0.034 0.000 3.795 62 T HA -0.238 4.112 4.350 -0.000 0.000 0.370 62 T C -0.028 174.727 174.700 0.092 0.000 0.761 62 T CA 1.065 63.206 62.100 0.068 0.000 1.923 62 T CB -2.360 66.546 68.868 0.063 0.000 1.795 62 T HN 0.590 nan 8.240 nan 0.000 0.762 63 D N -0.143 120.318 120.400 0.101 0.000 2.342 63 D HA 0.342 4.982 4.640 -0.000 0.000 0.221 63 D C 1.619 178.035 176.300 0.193 0.000 1.101 63 D CA 0.227 54.302 54.000 0.124 0.000 0.837 63 D CB -0.411 40.451 40.800 0.103 0.000 0.938 63 D HN 1.412 nan 8.370 nan 0.000 0.508 64 G N -0.443 108.514 108.800 0.262 0.000 2.160 64 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.251 64 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.251 64 G C 0.289 175.540 174.900 0.586 0.000 1.008 64 G CA 0.247 45.600 45.100 0.423 0.000 0.724 64 G HN 0.955 nan 8.290 nan 0.000 0.514 65 A N -1.501 121.555 122.820 0.393 0.000 2.556 65 A HA 0.868 5.188 4.320 -0.000 0.000 0.294 65 A C -0.687 176.905 177.584 0.015 0.000 1.091 65 A CA -0.238 51.949 52.037 0.249 0.000 0.704 65 A CB 2.129 21.162 19.000 0.054 0.000 1.300 65 A HN 1.218 nan 8.150 nan 0.000 0.406 66 V N 3.193 123.097 119.914 -0.018 0.000 2.334 66 V HA 0.312 4.432 4.120 -0.000 0.000 0.281 66 V C -0.107 176.063 176.094 0.126 0.000 1.016 66 V CA -0.696 61.578 62.300 -0.043 0.000 0.832 66 V CB 0.990 32.783 31.823 -0.051 0.000 0.999 66 V HN 1.044 nan 8.190 nan 0.000 0.439 67 N N 3.603 122.360 118.700 0.094 0.000 2.405 67 N HA 0.187 4.927 4.740 -0.000 0.000 0.269 67 N C 0.803 176.306 175.510 -0.011 0.000 1.249 67 N CA -0.589 52.547 53.050 0.143 0.000 0.974 67 N CB 0.409 38.960 38.487 0.107 0.000 1.204 67 N HN 0.340 nan 8.380 nan 0.000 0.565 68 F N 0.213 119.958 119.950 -0.342 0.000 2.134 68 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 68 F C 2.401 178.074 175.800 -0.211 0.000 1.097 68 F CA 2.035 59.639 58.000 -0.659 0.000 1.264 68 F CB -0.359 38.321 39.000 -0.533 0.000 1.001 68 F HN 0.743 nan 8.300 nan 0.000 0.479 69 Q N -0.280 119.414 119.800 -0.177 0.000 2.167 69 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 69 Q C 1.765 177.646 176.000 -0.198 0.000 0.970 69 Q CA 1.783 57.461 55.803 -0.208 0.000 0.855 69 Q CB -0.832 27.866 28.738 -0.066 0.000 0.911 69 Q HN 0.522 nan 8.270 nan 0.000 0.438 70 E N 0.519 120.644 120.200 -0.125 0.000 2.072 70 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 70 E C 1.675 178.220 176.600 -0.092 0.000 0.985 70 E CA 1.080 57.425 56.400 -0.091 0.000 0.801 70 E CB -0.236 29.428 29.700 -0.059 0.000 0.750 70 E HN 0.359 nan 8.360 nan 0.000 0.452 71 F N 1.785 121.579 119.950 -0.260 0.000 2.126 71 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 71 F C 1.825 177.435 175.800 -0.316 0.000 1.096 71 F CA 1.293 59.144 58.000 -0.248 0.000 1.255 71 F CB -0.250 38.596 39.000 -0.257 0.000 0.997 71 F HN -0.075 nan 8.300 nan 0.000 0.479 72 L N -0.018 120.863 121.223 -0.570 0.000 2.189 72 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 72 L C 2.462 179.103 176.870 -0.382 0.000 1.097 72 L CA 1.314 55.817 54.840 -0.562 0.000 0.764 72 L CB -0.769 41.006 42.059 -0.473 0.000 0.900 72 L HN 0.258 nan 8.230 nan 0.000 0.436 73 I N -0.612 119.797 120.570 -0.268 0.000 2.179 73 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 73 I C 2.490 178.510 176.117 -0.161 0.000 1.088 73 I CA 1.102 62.311 61.300 -0.150 0.000 1.357 73 I CB -0.241 37.722 38.000 -0.061 0.000 1.051 73 I HN 0.242 nan 8.210 nan 0.000 0.409 74 L N 0.545 121.598 121.223 -0.284 0.000 2.046 74 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 74 L C 2.375 178.979 176.870 -0.443 0.000 1.077 74 L CA 1.769 56.360 54.840 -0.415 0.000 0.747 74 L CB -0.492 41.219 42.059 -0.580 0.000 0.896 74 L HN -0.027 nan 8.230 nan 0.000 0.432 75 V N -0.064 119.494 119.914 -0.594 0.000 2.407 75 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 75 V C 2.533 178.485 176.094 -0.237 0.000 1.055 75 V CA 2.188 64.214 62.300 -0.457 0.000 1.049 75 V CB -0.559 30.941 31.823 -0.538 0.000 0.662 75 V HN 0.448 nan 8.190 nan 0.000 0.455 76 I N -0.438 120.013 120.570 -0.199 0.000 2.179 76 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 76 I C 2.574 178.667 176.117 -0.041 0.000 1.088 76 I CA 1.702 62.941 61.300 -0.102 0.000 1.357 76 I CB -0.397 37.549 38.000 -0.090 0.000 1.051 76 I HN 0.240 nan 8.210 nan 0.000 0.409 77 K N 0.227 120.619 120.400 -0.013 0.000 2.097 77 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 77 K C 2.180 178.838 176.600 0.097 0.000 1.050 77 K CA 1.385 57.725 56.287 0.089 0.000 0.938 77 K CB -0.150 32.494 32.500 0.240 0.000 0.718 77 K HN 0.290 nan 8.250 nan 0.000 0.442 78 M N 0.015 119.620 119.600 0.009 0.000 2.117 78 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 78 M C 2.359 178.701 176.300 0.069 0.000 1.065 78 M CA 1.780 57.093 55.300 0.022 0.000 1.114 78 M CB -0.605 31.934 32.600 -0.103 0.000 1.361 78 M HN 0.334 nan 8.290 nan 0.000 0.408 79 G N -0.246 108.568 108.800 0.023 0.000 2.421 79 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 79 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 79 G C 1.466 176.421 174.900 0.091 0.000 1.171 79 G CA 0.834 45.960 45.100 0.044 0.000 0.775 79 G HN 0.310 nan 8.290 nan 0.000 0.543 80 V N 1.550 121.510 119.914 0.076 0.000 2.343 80 V HA -0.136 3.983 4.120 -0.000 0.000 0.247 80 V C 3.323 179.506 176.094 0.149 0.000 1.051 80 V CA 2.094 64.455 62.300 0.101 0.000 1.036 80 V CB -0.822 31.041 31.823 0.066 0.000 0.654 80 V HN 0.485 nan 8.190 nan 0.000 0.451 81 A N -0.122 122.790 122.820 0.152 0.000 1.898 81 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 81 A C 2.418 180.077 177.584 0.126 0.000 1.181 81 A CA 1.976 54.103 52.037 0.149 0.000 0.620 81 A CB -0.771 18.405 19.000 0.293 0.000 0.819 81 A HN 0.561 nan 8.150 nan 0.000 0.442 82 A N -1.117 121.828 122.820 0.209 0.000 1.933 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 82 A C 2.131 179.793 177.584 0.130 0.000 1.175 82 A CA 1.730 53.881 52.037 0.190 0.000 0.628 82 A CB -0.971 18.145 19.000 0.192 0.000 0.814 82 A HN 0.776 nan 8.150 nan 0.000 0.444 83 H N 0.037 119.151 119.070 0.074 0.000 2.321 83 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 83 H C 1.982 177.393 175.328 0.139 0.000 1.087 83 H CA 2.033 58.128 56.048 0.078 0.000 1.319 83 H CB -0.153 29.640 29.762 0.052 0.000 1.379 83 H HN 0.468 nan 8.280 nan 0.000 0.501 84 K N 0.323 120.756 120.400 0.055 0.000 2.044 84 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 84 K C 2.440 178.966 176.600 -0.122 0.000 1.049 84 K CA 1.535 57.800 56.287 -0.038 0.000 0.927 84 K CB 0.133 32.620 32.500 -0.022 0.000 0.713 84 K HN 0.221 nan 8.250 nan 0.000 0.443 85 K N 0.316 120.648 120.400 -0.113 0.000 2.057 85 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 85 K C 2.165 178.726 176.600 -0.064 0.000 1.049 85 K CA 1.696 57.905 56.287 -0.129 0.000 0.931 85 K CB -0.419 31.989 32.500 -0.153 0.000 0.714 85 K HN 0.236 nan 8.250 nan 0.000 0.440 86 S N 1.565 117.249 115.700 -0.026 0.000 2.507 86 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 86 S C 0.886 175.510 174.600 0.041 0.000 0.988 86 S CA 0.544 58.744 58.200 -0.000 0.000 0.944 86 S CB -0.501 62.698 63.200 -0.001 0.000 0.762 86 S HN 0.421 nan 8.310 nan 0.000 0.526 87 H N -0.060 118.900 119.070 -0.184 0.000 2.380 87 H HA 0.682 5.238 4.556 -0.000 0.000 0.231 87 H C -0.562 174.697 175.328 -0.115 0.000 1.415 87 H CA -0.620 55.345 56.048 -0.139 0.000 1.433 87 H CB -0.430 29.246 29.762 -0.142 0.000 1.544 87 H HN 0.675 nan 8.280 nan 0.000 0.503 88 E N 0.000 120.115 120.200 -0.142 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.301 56.400 -0.164 0.000 0.976 88 E CB 0.000 29.586 29.700 -0.190 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440