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 3gkx_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLFLQYPAC STCQKAKKWL IENNIEYTNR LIVDDNPTVE ELKAWIPLSG DATA SEQUENCE LPVKKFFNTS GVVYKELKLS SKLPTXTEEE QIALLATNGK LVKRPLVVTE DATA SEQUENCE RFVLVGFKPE EWEKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.586 176.600 -0.023 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 T N 2.295 116.850 114.554 0.003 0.000 2.864 3 T HA 0.368 4.719 4.350 0.003 0.000 0.310 3 T C -0.271 174.462 174.700 0.056 0.000 1.040 3 T CA -0.689 61.404 62.100 -0.013 0.000 0.977 3 T CB 0.211 69.089 68.868 0.017 0.000 0.976 3 T HN 0.313 nan 8.240 nan 0.000 0.459 4 L N 3.779 124.998 121.223 -0.007 0.000 2.349 4 L HA 0.486 4.827 4.340 0.003 0.000 0.275 4 L C -0.268 176.659 176.870 0.095 0.000 1.115 4 L CA -0.565 54.301 54.840 0.042 0.000 0.820 4 L CB 0.569 42.600 42.059 -0.046 0.000 1.135 4 L HN 0.635 nan 8.230 nan 0.000 0.445 5 F N 4.803 124.766 119.950 0.022 0.000 2.359 5 F HA 0.437 4.965 4.527 0.003 0.000 0.369 5 F C -0.803 175.009 175.800 0.021 0.000 1.084 5 F CA -0.947 57.044 58.000 -0.015 0.000 1.096 5 F CB 0.752 39.708 39.000 -0.074 0.000 1.335 5 F HN 0.220 nan 8.300 nan 0.000 0.457 6 L N 6.161 127.210 121.223 -0.291 0.000 2.281 6 L HA 0.404 4.745 4.340 0.003 0.000 0.285 6 L C -0.430 176.161 176.870 -0.465 0.000 1.074 6 L CA 0.283 54.963 54.840 -0.267 0.000 0.817 6 L CB 1.293 43.301 42.059 -0.084 0.000 1.168 6 L HN 0.720 nan 8.230 nan 0.000 0.434 7 Q N 2.452 122.016 119.800 -0.393 0.000 2.590 7 Q HA 0.514 4.855 4.340 0.003 0.000 0.295 7 Q C -1.637 174.332 176.000 -0.052 0.000 0.973 7 Q CA -0.986 54.613 55.803 -0.340 0.000 0.768 7 Q CB 1.682 30.019 28.738 -0.669 0.000 1.479 7 Q HN 0.347 nan 8.270 nan 0.000 0.419 8 Y N 1.380 121.601 120.300 -0.130 0.000 2.338 8 Y HA 0.421 4.973 4.550 0.002 0.000 0.328 8 Y C -2.323 173.555 175.900 -0.037 0.000 0.965 8 Y CA -2.297 55.766 58.100 -0.062 0.000 1.208 8 Y CB 1.958 40.393 38.460 -0.041 0.000 1.132 8 Y HN 0.564 nan 8.280 nan 0.000 0.469 9 P HA -0.290 nan 4.420 nan 0.000 0.217 9 P C 0.984 178.133 177.300 -0.251 0.000 1.162 9 P CA 3.061 66.006 63.100 -0.258 0.000 0.901 9 P CB 0.165 31.701 31.700 -0.273 0.000 0.793 10 A N -2.006 120.526 122.820 -0.480 0.000 2.239 10 A HA -0.047 4.274 4.320 0.003 0.000 0.209 10 A C 1.051 178.671 177.584 0.059 0.000 1.171 10 A CA 0.244 52.169 52.037 -0.187 0.000 0.768 10 A CB -1.387 17.512 19.000 -0.170 0.000 0.790 10 A HN 0.353 nan 8.150 nan 0.000 0.478 11 C N 0.908 120.292 119.300 0.139 0.000 2.347 11 C HA 0.483 4.944 4.460 0.003 0.000 0.353 11 C C 2.110 177.150 174.990 0.084 0.000 1.273 11 C CA 0.001 59.134 59.018 0.190 0.000 1.861 11 C CB 0.143 28.037 27.740 0.256 0.000 2.420 11 C HN 0.631 nan 8.230 nan 0.000 0.542 12 S N 3.159 118.897 115.700 0.063 0.000 2.436 12 S HA -0.105 4.367 4.470 0.003 0.000 0.228 12 S C 1.342 175.959 174.600 0.027 0.000 1.014 12 S CA 1.484 59.706 58.200 0.036 0.000 0.950 12 S CB -0.496 62.722 63.200 0.030 0.000 0.784 12 S HN 0.867 nan 8.310 nan 0.000 0.504 13 T N 1.498 116.073 114.554 0.036 0.000 2.904 13 T HA -0.022 4.329 4.350 0.003 0.000 0.267 13 T C 1.953 176.656 174.700 0.004 0.000 1.059 13 T CA 1.217 63.337 62.100 0.034 0.000 1.137 13 T CB -0.737 68.160 68.868 0.049 0.000 0.879 13 T HN 0.532 nan 8.240 nan 0.000 0.467 14 C N 1.341 120.663 119.300 0.037 0.000 2.446 14 C HA -0.063 4.399 4.460 0.003 0.000 0.277 14 C C 2.905 177.940 174.990 0.075 0.000 1.275 14 C CA 0.483 59.546 59.018 0.075 0.000 1.727 14 C CB -1.101 26.667 27.740 0.045 0.000 2.010 14 C HN 0.582 nan 8.230 nan 0.000 0.486 15 Q N 0.593 120.412 119.800 0.030 0.000 2.112 15 Q HA -0.232 4.109 4.340 0.003 0.000 0.206 15 Q C 2.227 178.190 176.000 -0.062 0.000 0.987 15 Q CA 1.758 57.564 55.803 0.005 0.000 0.858 15 Q CB -0.101 28.642 28.738 0.007 0.000 0.905 15 Q HN 0.633 nan 8.270 nan 0.000 0.420 16 K N -0.150 120.190 120.400 -0.101 0.000 2.057 16 K HA -0.110 4.211 4.320 0.003 0.000 0.206 16 K C 2.063 178.318 176.600 -0.575 0.000 1.050 16 K CA 1.011 57.187 56.287 -0.184 0.000 0.935 16 K CB -0.177 32.293 32.500 -0.050 0.000 0.715 16 K HN 0.184 nan 8.250 nan 0.000 0.439 17 A N 2.017 124.335 122.820 -0.836 0.000 1.859 17 A HA -0.297 4.025 4.320 0.003 0.000 0.217 17 A C 2.063 179.235 177.584 -0.686 0.000 1.198 17 A CA 2.174 53.450 52.037 -1.268 0.000 0.629 17 A CB -0.592 18.102 19.000 -0.511 0.000 0.830 17 A HN 0.301 nan 8.150 nan 0.000 0.446 18 K N 0.061 120.227 120.400 -0.390 0.000 2.001 18 K HA -0.261 4.060 4.320 0.003 0.000 0.214 18 K C 2.167 178.630 176.600 -0.227 0.000 1.050 18 K CA 2.197 58.240 56.287 -0.407 0.000 0.934 18 K CB -0.316 32.139 32.500 -0.075 0.000 0.718 18 K HN 0.405 nan 8.250 nan 0.000 0.443 19 K N -0.439 119.877 120.400 -0.140 0.000 2.107 19 K HA -0.251 4.070 4.320 0.003 0.000 0.211 19 K C 2.029 178.592 176.600 -0.062 0.000 1.049 19 K CA 2.170 58.410 56.287 -0.077 0.000 0.927 19 K CB -0.477 31.994 32.500 -0.049 0.000 0.714 19 K HN 0.516 nan 8.250 nan 0.000 0.452 20 W N 1.001 122.115 121.300 -0.309 0.000 2.418 20 W HA -0.074 4.587 4.660 0.002 0.000 0.292 20 W C 1.545 177.983 176.519 -0.135 0.000 1.213 20 W CA 1.026 58.244 57.345 -0.212 0.000 1.283 20 W CB -0.008 29.288 29.460 -0.273 0.000 1.119 20 W HN 0.036 nan 8.180 nan 0.000 0.542 21 L N 0.054 121.349 121.223 0.120 0.000 2.056 21 L HA -0.214 4.127 4.340 0.003 0.000 0.207 21 L C 2.344 179.194 176.870 -0.033 0.000 1.078 21 L CA 1.290 56.178 54.840 0.080 0.000 0.749 21 L CB -0.815 41.175 42.059 -0.115 0.000 0.901 21 L HN 0.002 nan 8.230 nan 0.000 0.433 22 I N -0.210 120.345 120.570 -0.024 0.000 2.113 22 I HA -0.288 3.883 4.170 0.003 0.000 0.238 22 I C 2.597 178.654 176.117 -0.100 0.000 1.070 22 I CA 1.278 62.572 61.300 -0.009 0.000 1.332 22 I CB -0.270 37.739 38.000 0.016 0.000 1.044 22 I HN 0.244 nan 8.210 nan 0.000 0.402 23 E N 1.195 121.301 120.200 -0.157 0.000 2.233 23 E HA -0.294 4.058 4.350 0.003 0.000 0.199 23 E C 1.615 178.039 176.600 -0.293 0.000 1.004 23 E CA 1.535 57.807 56.400 -0.213 0.000 0.819 23 E CB -0.209 29.345 29.700 -0.243 0.000 0.738 23 E HN 0.299 nan 8.360 nan 0.000 0.478 24 N N 0.192 118.656 118.700 -0.393 0.000 2.236 24 N HA -0.035 4.707 4.740 0.003 0.000 0.196 24 N C -0.431 174.968 175.510 -0.186 0.000 1.114 24 N CA 0.617 53.427 53.050 -0.399 0.000 0.859 24 N CB -0.179 37.836 38.487 -0.786 0.000 0.982 24 N HN 0.213 nan 8.380 nan 0.000 0.493 25 N N 0.471 119.104 118.700 -0.111 0.000 2.707 25 N HA -0.222 4.520 4.740 0.003 0.000 0.253 25 N C -1.133 174.372 175.510 -0.008 0.000 0.998 25 N CA 0.394 53.417 53.050 -0.046 0.000 0.751 25 N CB -1.541 36.915 38.487 -0.052 0.000 0.920 25 N HN 0.323 nan 8.380 nan 0.000 0.539 26 I N 0.673 121.265 120.570 0.035 0.000 2.371 26 I HA 0.101 4.272 4.170 0.003 0.000 0.290 26 I C 0.722 176.925 176.117 0.144 0.000 1.028 26 I CA -0.500 60.863 61.300 0.105 0.000 1.345 26 I CB 0.817 38.927 38.000 0.184 0.000 1.407 26 I HN 0.183 nan 8.210 nan 0.000 0.501 27 E N 7.115 127.367 120.200 0.087 0.000 2.259 27 E HA 0.239 4.591 4.350 0.003 0.000 0.281 27 E C -1.288 175.376 176.600 0.107 0.000 1.037 27 E CA -0.113 56.308 56.400 0.035 0.000 0.854 27 E CB 1.192 30.886 29.700 -0.010 0.000 1.051 27 E HN 0.476 nan 8.360 nan 0.000 0.409 28 Y N -1.339 118.960 120.300 -0.002 0.000 2.615 28 Y HA 0.528 5.079 4.550 0.002 0.000 0.341 28 Y C -0.798 175.131 175.900 0.047 0.000 1.089 28 Y CA -1.198 56.913 58.100 0.019 0.000 1.049 28 Y CB 1.248 39.712 38.460 0.007 0.000 1.296 28 Y HN 0.069 nan 8.280 nan 0.000 0.470 29 T N 2.703 117.405 114.554 0.247 0.000 2.772 29 T HA 0.245 4.597 4.350 0.003 0.000 0.288 29 T C -0.716 174.208 174.700 0.373 0.000 0.994 29 T CA -0.666 61.537 62.100 0.172 0.000 0.951 29 T CB 0.390 69.321 68.868 0.104 0.000 0.933 29 T HN 0.701 nan 8.240 nan 0.000 0.447 30 N N 2.573 121.494 118.700 0.368 0.000 2.483 30 N HA 0.200 4.942 4.740 0.003 0.000 0.264 30 N C -0.148 175.480 175.510 0.197 0.000 1.197 30 N CA -0.114 53.175 53.050 0.398 0.000 0.927 30 N CB 0.512 39.204 38.487 0.341 0.000 1.065 30 N HN 0.521 nan 8.380 nan 0.000 0.461 31 R N 3.813 124.388 120.500 0.124 0.000 2.575 31 R HA 0.352 4.694 4.340 0.003 0.000 0.293 31 R C -1.164 175.146 176.300 0.016 0.000 0.983 31 R CA -0.705 55.435 56.100 0.067 0.000 0.887 31 R CB 0.732 31.078 30.300 0.077 0.000 1.184 31 R HN 0.500 nan 8.270 nan 0.000 0.445 32 L N 6.580 127.823 121.223 0.034 0.000 2.407 32 L HA 0.177 4.518 4.340 0.003 0.000 0.282 32 L C 1.680 178.580 176.870 0.049 0.000 1.110 32 L CA 0.034 54.893 54.840 0.031 0.000 0.863 32 L CB 0.727 42.810 42.059 0.040 0.000 1.207 32 L HN 0.782 nan 8.230 nan 0.000 0.454 33 I N 2.737 123.331 120.570 0.041 0.000 2.454 33 I HA -0.214 3.958 4.170 0.003 0.000 0.254 33 I C 1.862 178.017 176.117 0.063 0.000 1.156 33 I CA 1.002 62.335 61.300 0.054 0.000 1.433 33 I CB 0.443 38.460 38.000 0.028 0.000 1.082 33 I HN 0.503 nan 8.210 nan 0.000 0.432 34 V N 0.696 120.664 119.914 0.089 0.000 2.300 34 V HA -0.202 3.919 4.120 0.003 0.000 0.241 34 V C 1.924 178.057 176.094 0.065 0.000 1.034 34 V CA 1.952 64.299 62.300 0.078 0.000 1.021 34 V CB -0.661 31.241 31.823 0.132 0.000 0.662 34 V HN 0.346 nan 8.190 nan 0.000 0.458 35 D N -0.016 120.427 120.400 0.072 0.000 2.144 35 D HA -0.099 4.542 4.640 0.003 0.000 0.200 35 D C 1.075 177.401 176.300 0.044 0.000 0.978 35 D CA 1.264 55.296 54.000 0.053 0.000 0.833 35 D CB -0.095 40.734 40.800 0.049 0.000 0.961 35 D HN 0.334 nan 8.370 nan 0.000 0.470 36 D N 0.738 121.169 120.400 0.050 0.000 2.551 36 D HA 0.029 4.671 4.640 0.003 0.000 0.294 36 D C -0.741 175.596 176.300 0.061 0.000 1.201 36 D CA -0.567 53.463 54.000 0.051 0.000 0.941 36 D CB -0.406 40.429 40.800 0.059 0.000 0.995 36 D HN 0.063 nan 8.370 nan 0.000 0.502 37 N N 0.886 119.611 118.700 0.041 0.000 2.525 37 N HA 0.255 4.997 4.740 0.003 0.000 0.271 37 N C -2.618 172.905 175.510 0.021 0.000 1.194 37 N CA -1.162 51.911 53.050 0.038 0.000 0.964 37 N CB 0.491 38.987 38.487 0.015 0.000 1.126 37 N HN -0.009 nan 8.380 nan 0.000 0.452 38 P HA 0.027 nan 4.420 nan 0.000 0.264 38 P C 0.105 177.301 177.300 -0.174 0.000 1.193 38 P CA 0.140 63.190 63.100 -0.082 0.000 0.763 38 P CB 0.258 31.950 31.700 -0.013 0.000 0.810 39 T N -1.076 113.321 114.554 -0.261 0.000 2.862 39 T HA 0.206 4.558 4.350 0.003 0.000 0.276 39 T C 1.281 175.821 174.700 -0.267 0.000 0.974 39 T CA -0.694 61.279 62.100 -0.211 0.000 0.966 39 T CB 0.327 69.089 68.868 -0.177 0.000 1.072 39 T HN -0.000 nan 8.240 nan 0.000 0.538 40 V N 1.233 121.031 119.914 -0.194 0.000 2.343 40 V HA -0.107 4.015 4.120 0.003 0.000 0.247 40 V C 2.748 178.701 176.094 -0.234 0.000 1.051 40 V CA 2.013 64.198 62.300 -0.191 0.000 1.036 40 V CB -1.123 30.625 31.823 -0.126 0.000 0.654 40 V HN 0.863 nan 8.190 nan 0.000 0.451 41 E N 0.158 120.228 120.200 -0.218 0.000 2.110 41 E HA -0.202 4.149 4.350 0.003 0.000 0.193 41 E C 2.178 178.565 176.600 -0.354 0.000 0.988 41 E CA 1.334 57.603 56.400 -0.218 0.000 0.804 41 E CB -0.239 29.366 29.700 -0.158 0.000 0.745 41 E HN 0.676 nan 8.360 nan 0.000 0.458 42 E N 0.089 119.962 120.200 -0.545 0.000 2.047 42 E HA -0.122 4.230 4.350 0.003 0.000 0.191 42 E C 2.094 177.930 176.600 -1.274 0.000 0.987 42 E CA 0.789 56.522 56.400 -1.112 0.000 0.799 42 E CB -0.144 28.664 29.700 -1.488 0.000 0.752 42 E HN 0.191 nan 8.360 nan 0.000 0.449 43 L N 0.969 121.709 121.223 -0.804 0.000 2.079 43 L HA -0.221 4.121 4.340 0.003 0.000 0.210 43 L C 2.342 178.995 176.870 -0.361 0.000 1.081 43 L CA 1.317 55.849 54.840 -0.513 0.000 0.752 43 L CB -0.298 41.536 42.059 -0.375 0.000 0.896 43 L HN 0.022 nan 8.230 nan 0.000 0.433 44 K N -0.315 119.910 120.400 -0.293 0.000 2.211 44 K HA -0.079 4.243 4.320 0.003 0.000 0.203 44 K C 2.123 178.648 176.600 -0.126 0.000 1.050 44 K CA 1.132 57.311 56.287 -0.180 0.000 0.945 44 K CB -0.108 32.310 32.500 -0.138 0.000 0.732 44 K HN 0.313 nan 8.250 nan 0.000 0.451 45 A N 0.196 122.929 122.820 -0.144 0.000 1.943 45 A HA -0.065 4.256 4.320 0.003 0.000 0.213 45 A C 1.434 179.116 177.584 0.163 0.000 1.181 45 A CA 0.373 52.409 52.037 -0.002 0.000 0.653 45 A CB -0.437 18.573 19.000 0.017 0.000 0.833 45 A HN 0.284 nan 8.150 nan 0.000 0.451 46 W N 0.255 121.518 121.300 -0.061 0.000 2.388 46 W HA 0.025 4.686 4.660 0.002 0.000 0.294 46 W C 1.927 178.434 176.519 -0.021 0.000 1.212 46 W CA 0.113 57.450 57.345 -0.013 0.000 1.271 46 W CB -1.088 28.384 29.460 0.020 0.000 1.126 46 W HN 0.258 nan 8.180 nan 0.000 0.535 47 I N 0.534 121.095 120.570 -0.015 0.000 2.163 47 I HA -0.227 3.945 4.170 0.003 0.000 0.240 47 I C -0.362 175.800 176.117 0.076 0.000 1.081 47 I CA 1.283 62.489 61.300 -0.157 0.000 1.353 47 I CB -1.888 35.864 38.000 -0.415 0.000 1.054 47 I HN -0.191 nan 8.210 nan 0.000 0.407 48 P HA -0.196 nan 4.420 nan 0.000 0.216 48 P C 1.749 179.118 177.300 0.116 0.000 1.150 48 P CA 1.282 64.428 63.100 0.077 0.000 0.843 48 P CB 0.028 31.759 31.700 0.053 0.000 0.787 49 L N -0.516 120.796 121.223 0.149 0.000 2.201 49 L HA -0.090 4.252 4.340 0.003 0.000 0.212 49 L C 2.219 179.199 176.870 0.183 0.000 1.105 49 L CA 1.957 56.894 54.840 0.161 0.000 0.775 49 L CB -1.569 40.590 42.059 0.167 0.000 0.913 49 L HN 0.059 nan 8.230 nan 0.000 0.440 50 S N -1.748 114.092 115.700 0.233 0.000 2.478 50 S HA 0.143 4.614 4.470 0.003 0.000 0.222 50 S C 1.728 176.421 174.600 0.154 0.000 1.008 50 S CA 0.424 58.755 58.200 0.218 0.000 0.928 50 S CB -0.226 63.195 63.200 0.368 0.000 0.781 50 S HN 0.471 nan 8.310 nan 0.000 0.518 51 G N 1.093 109.985 108.800 0.153 0.000 2.166 51 G HA2 -0.240 3.722 3.960 0.003 0.000 0.260 51 G HA3 -0.240 3.722 3.960 0.003 0.000 0.260 51 G C -0.038 174.932 174.900 0.117 0.000 0.986 51 G CA 0.712 45.878 45.100 0.110 0.000 0.683 51 G HN 0.560 nan 8.290 nan 0.000 0.527 52 L N 1.004 122.335 121.223 0.180 0.000 2.375 52 L HA 0.481 4.823 4.340 0.003 0.000 0.268 52 L C -1.374 175.624 176.870 0.213 0.000 1.058 52 L CA -2.281 52.667 54.840 0.180 0.000 0.803 52 L CB 0.958 43.129 42.059 0.187 0.000 1.212 52 L HN -0.083 nan 8.230 nan 0.000 0.451 53 P HA 0.015 nan 4.420 nan 0.000 0.269 53 P C 0.909 178.370 177.300 0.269 0.000 1.209 53 P CA -0.303 62.900 63.100 0.173 0.000 0.776 53 P CB 0.864 32.642 31.700 0.131 0.000 0.876 54 V N 2.567 122.612 119.914 0.218 0.000 2.380 54 V HA -0.294 3.828 4.120 0.003 0.000 0.251 54 V C 2.635 178.986 176.094 0.429 0.000 1.063 54 V CA 2.467 64.917 62.300 0.251 0.000 1.055 54 V CB -1.243 30.670 31.823 0.149 0.000 0.657 54 V HN 0.718 nan 8.190 nan 0.000 0.455 55 K N 0.400 121.000 120.400 0.334 0.000 2.089 55 K HA -0.266 4.056 4.320 0.003 0.000 0.210 55 K C 2.073 178.918 176.600 0.408 0.000 1.048 55 K CA 1.736 58.212 56.287 0.316 0.000 0.926 55 K CB -0.179 32.413 32.500 0.154 0.000 0.714 55 K HN 0.221 nan 8.250 nan 0.000 0.448 56 K N -0.170 120.428 120.400 0.331 0.000 2.504 56 K HA -0.077 4.244 4.320 0.003 0.000 0.195 56 K C 1.150 177.846 176.600 0.160 0.000 1.036 56 K CA 0.790 57.200 56.287 0.206 0.000 0.984 56 K CB -0.018 32.541 32.500 0.099 0.000 0.788 56 K HN 0.262 nan 8.250 nan 0.000 0.488 57 F N -0.463 119.597 119.950 0.184 0.000 2.773 57 F HA 0.121 4.650 4.527 0.002 0.000 0.304 57 F C 0.387 176.172 175.800 -0.026 0.000 1.129 57 F CA -0.215 57.827 58.000 0.071 0.000 1.378 57 F CB 0.098 39.111 39.000 0.022 0.000 1.095 57 F HN -0.183 nan 8.300 nan 0.000 0.565 58 F N 0.436 120.481 119.950 0.159 0.000 2.404 58 F HA 0.175 4.703 4.527 0.002 0.000 0.345 58 F C 0.757 176.508 175.800 -0.081 0.000 1.110 58 F CA -1.071 56.984 58.000 0.092 0.000 1.130 58 F CB 0.384 39.498 39.000 0.191 0.000 1.129 58 F HN -0.232 nan 8.300 nan 0.000 0.500 59 N N 1.919 120.635 118.700 0.027 0.000 2.406 59 N HA -0.068 4.673 4.740 0.003 0.000 0.274 59 N C 1.028 176.349 175.510 -0.315 0.000 1.249 59 N CA 0.264 53.255 53.050 -0.099 0.000 0.951 59 N CB 0.541 38.987 38.487 -0.069 0.000 1.241 59 N HN 0.715 nan 8.380 nan 0.000 0.485 60 T N -0.707 113.533 114.554 -0.524 0.000 3.118 60 T HA -0.063 4.288 4.350 0.003 0.000 0.260 60 T C 1.216 175.665 174.700 -0.418 0.000 1.139 60 T CA 0.821 62.316 62.100 -1.007 0.000 1.085 60 T CB -0.305 68.159 68.868 -0.674 0.000 0.934 60 T HN 0.386 nan 8.240 nan 0.000 0.518 61 S N -0.117 115.461 115.700 -0.203 0.000 2.557 61 S HA 0.472 4.944 4.470 0.003 0.000 0.223 61 S C 1.155 175.741 174.600 -0.024 0.000 0.969 61 S CA -0.431 57.727 58.200 -0.071 0.000 0.927 61 S CB -0.104 63.063 63.200 -0.054 0.000 0.806 61 S HN 0.643 nan 8.310 nan 0.000 0.489 62 G N 0.783 109.574 108.800 -0.014 0.000 2.572 62 G HA2 0.425 4.386 3.960 0.003 0.000 0.261 62 G HA3 0.425 4.386 3.960 0.003 0.000 0.261 62 G C 0.780 175.737 174.900 0.094 0.000 1.197 62 G CA -0.432 44.685 45.100 0.028 0.000 0.870 62 G HN 0.144 nan 8.290 nan 0.000 0.548 63 V N 0.918 120.869 119.914 0.061 0.000 2.379 63 V HA -0.135 3.987 4.120 0.003 0.000 0.245 63 V C 2.963 179.107 176.094 0.082 0.000 1.044 63 V CA 1.321 63.658 62.300 0.062 0.000 1.036 63 V CB -0.321 31.522 31.823 0.033 0.000 0.664 63 V HN 0.471 nan 8.190 nan 0.000 0.453 64 V N -0.969 119.002 119.914 0.094 0.000 2.358 64 V HA -0.293 3.829 4.120 0.003 0.000 0.246 64 V C 2.180 178.347 176.094 0.122 0.000 1.047 64 V CA 2.369 64.726 62.300 0.095 0.000 1.035 64 V CB -0.760 31.123 31.823 0.099 0.000 0.658 64 V HN 0.658 nan 8.190 nan 0.000 0.452 65 Y N 1.242 121.580 120.300 0.063 0.000 2.151 65 Y HA -0.318 4.234 4.550 0.003 0.000 0.284 65 Y C 2.475 178.388 175.900 0.022 0.000 1.166 65 Y CA 2.195 60.332 58.100 0.061 0.000 1.163 65 Y CB -0.053 38.460 38.460 0.088 0.000 0.974 65 Y HN 0.210 nan 8.280 nan 0.000 0.511 66 K N -0.309 120.202 120.400 0.185 0.000 2.044 66 K HA -0.092 4.230 4.320 0.003 0.000 0.204 66 K C 1.963 178.564 176.600 0.002 0.000 1.049 66 K CA 1.530 57.873 56.287 0.094 0.000 0.945 66 K CB -0.144 32.428 32.500 0.119 0.000 0.724 66 K HN 0.383 nan 8.250 nan 0.000 0.440 67 E N 0.888 121.097 120.200 0.015 0.000 2.152 67 E HA -0.079 4.273 4.350 0.003 0.000 0.192 67 E C 1.695 178.277 176.600 -0.030 0.000 0.983 67 E CA 0.681 57.079 56.400 -0.003 0.000 0.818 67 E CB 0.079 29.786 29.700 0.011 0.000 0.758 67 E HN 0.237 nan 8.360 nan 0.000 0.467 68 L N 0.590 121.784 121.223 -0.049 0.000 2.599 68 L HA 0.035 4.377 4.340 0.003 0.000 0.230 68 L C 0.094 176.881 176.870 -0.137 0.000 1.141 68 L CA 0.281 55.074 54.840 -0.077 0.000 0.877 68 L CB -0.255 41.767 42.059 -0.061 0.000 1.009 68 L HN 0.073 nan 8.230 nan 0.000 0.447 69 K N 0.077 120.375 120.400 -0.170 0.000 3.244 69 K HA -0.197 4.124 4.320 0.003 0.000 0.270 69 K C 0.901 177.303 176.600 -0.330 0.000 1.016 69 K CA 0.042 56.204 56.287 -0.209 0.000 0.754 69 K CB -1.760 30.665 32.500 -0.126 0.000 1.326 69 K HN 0.338 nan 8.250 nan 0.000 0.465 70 L N 0.135 121.011 121.223 -0.580 0.000 2.201 70 L HA -0.177 4.165 4.340 0.003 0.000 0.212 70 L C 2.640 179.105 176.870 -0.674 0.000 1.105 70 L CA 1.809 56.222 54.840 -0.712 0.000 0.775 70 L CB -0.589 40.926 42.059 -0.907 0.000 0.913 70 L HN 0.609 nan 8.230 nan 0.000 0.440 71 S N -0.710 114.568 115.700 -0.704 0.000 2.380 71 S HA -0.213 4.259 4.470 0.003 0.000 0.229 71 S C 1.980 176.498 174.600 -0.137 0.000 1.043 71 S CA 1.837 59.915 58.200 -0.204 0.000 1.038 71 S CB -0.443 62.748 63.200 -0.016 0.000 0.872 71 S HN 0.413 nan 8.310 nan 0.000 0.456 72 S N 1.478 117.081 115.700 -0.162 0.000 2.441 72 S HA 0.210 4.682 4.470 0.003 0.000 0.224 72 S C 1.745 176.271 174.600 -0.124 0.000 1.043 72 S CA 0.706 58.840 58.200 -0.110 0.000 0.948 72 S CB -0.261 62.886 63.200 -0.088 0.000 0.810 72 S HN 0.538 nan 8.310 nan 0.000 0.504 73 K N 2.380 122.677 120.400 -0.171 0.000 2.097 73 K HA 0.117 4.438 4.320 0.003 0.000 0.205 73 K C 1.726 178.236 176.600 -0.150 0.000 1.050 73 K CA 1.080 57.277 56.287 -0.151 0.000 0.938 73 K CB -0.793 31.604 32.500 -0.171 0.000 0.718 73 K HN 0.304 nan 8.250 nan 0.000 0.442 74 L N 0.457 121.559 121.223 -0.203 0.000 2.042 74 L HA -0.115 4.226 4.340 0.003 0.000 0.210 74 L C -0.727 176.080 176.870 -0.104 0.000 1.076 74 L CA 1.263 55.983 54.840 -0.201 0.000 0.749 74 L CB -1.134 40.745 42.059 -0.301 0.000 0.893 74 L HN 0.165 nan 8.230 nan 0.000 0.432 75 P HA -0.069 nan 4.420 nan 0.000 0.230 75 P C 0.644 177.923 177.300 -0.034 0.000 1.158 75 P CA 0.911 63.987 63.100 -0.040 0.000 0.769 75 P CB -0.180 31.501 31.700 -0.031 0.000 0.807 79 E N 0.391 120.607 120.200 0.026 0.000 2.070 79 E HA -0.238 4.114 4.350 0.003 0.000 0.197 79 E C 1.741 178.357 176.600 0.027 0.000 1.004 79 E CA 1.972 58.392 56.400 0.034 0.000 0.805 79 E CB -0.062 29.650 29.700 0.021 0.000 0.744 79 E HN 0.788 nan 8.360 nan 0.000 0.451 80 E N 0.515 120.722 120.200 0.011 0.000 2.077 80 E HA -0.227 4.124 4.350 0.003 0.000 0.193 80 E C 1.842 178.450 176.600 0.014 0.000 0.989 80 E CA 1.307 57.708 56.400 0.002 0.000 0.800 80 E CB 0.125 29.822 29.700 -0.005 0.000 0.746 80 E HN 0.255 nan 8.360 nan 0.000 0.452 81 E N 0.054 120.268 120.200 0.023 0.000 2.110 81 E HA -0.230 4.121 4.350 0.003 0.000 0.193 81 E C 2.233 178.877 176.600 0.073 0.000 0.988 81 E CA 1.119 57.539 56.400 0.034 0.000 0.804 81 E CB -0.032 29.681 29.700 0.023 0.000 0.745 81 E HN 0.333 nan 8.360 nan 0.000 0.458 82 Q N 0.328 120.189 119.800 0.102 0.000 2.079 82 Q HA -0.127 4.214 4.340 0.003 0.000 0.200 82 Q C 2.244 178.368 176.000 0.207 0.000 0.974 82 Q CA 1.069 57.010 55.803 0.231 0.000 0.840 82 Q CB -0.034 28.856 28.738 0.253 0.000 0.898 82 Q HN 0.333 nan 8.270 nan 0.000 0.430 83 I N 0.371 120.986 120.570 0.075 0.000 2.252 83 I HA -0.254 3.918 4.170 0.003 0.000 0.245 83 I C 2.361 178.459 176.117 -0.031 0.000 1.102 83 I CA 0.839 62.126 61.300 -0.021 0.000 1.385 83 I CB -0.345 37.615 38.000 -0.067 0.000 1.064 83 I HN 0.170 nan 8.210 nan 0.000 0.414 84 A N 0.727 123.545 122.820 -0.003 0.000 1.902 84 A HA -0.216 4.106 4.320 0.003 0.000 0.217 84 A C 2.238 179.830 177.584 0.013 0.000 1.181 84 A CA 1.488 53.521 52.037 -0.007 0.000 0.623 84 A CB -0.759 18.241 19.000 0.000 0.000 0.818 84 A HN 0.370 nan 8.150 nan 0.000 0.443 85 L N -0.850 120.412 121.223 0.066 0.000 1.994 85 L HA -0.110 4.232 4.340 0.003 0.000 0.208 85 L C 2.186 179.083 176.870 0.045 0.000 1.071 85 L CA 1.752 56.654 54.840 0.103 0.000 0.745 85 L CB -0.743 41.453 42.059 0.229 0.000 0.892 85 L HN 0.270 nan 8.230 nan 0.000 0.431 86 L N 0.193 121.395 121.223 -0.034 0.000 2.043 86 L HA -0.168 4.173 4.340 0.003 0.000 0.212 86 L C 2.511 179.300 176.870 -0.135 0.000 1.075 86 L CA 2.099 56.800 54.840 -0.232 0.000 0.752 86 L CB -1.435 40.416 42.059 -0.347 0.000 0.891 86 L HN 0.413 nan 8.230 nan 0.000 0.432 87 A N -2.568 120.193 122.820 -0.098 0.000 2.209 87 A HA -0.089 4.233 4.320 0.003 0.000 0.212 87 A C 2.113 179.664 177.584 -0.055 0.000 1.158 87 A CA 1.534 53.518 52.037 -0.089 0.000 0.742 87 A CB -0.696 18.246 19.000 -0.098 0.000 0.790 87 A HN 0.470 nan 8.150 nan 0.000 0.472 88 T N 0.073 114.608 114.554 -0.033 0.000 2.985 88 T HA 0.027 4.378 4.350 0.003 0.000 0.266 88 T C 0.706 175.400 174.700 -0.010 0.000 1.076 88 T CA 0.861 62.952 62.100 -0.014 0.000 1.135 88 T CB -0.107 68.764 68.868 0.005 0.000 0.890 88 T HN 0.562 nan 8.240 nan 0.000 0.480 89 N N -0.537 118.155 118.700 -0.014 0.000 2.431 89 N HA 0.205 4.946 4.740 0.003 0.000 0.275 89 N C 0.832 176.331 175.510 -0.017 0.000 1.091 89 N CA 0.011 53.056 53.050 -0.008 0.000 0.922 89 N CB 1.695 40.185 38.487 0.005 0.000 1.666 89 N HN 0.094 nan 8.380 nan 0.000 0.484 90 G N 2.145 110.940 108.800 -0.008 0.000 2.450 90 G HA2 -0.234 3.728 3.960 0.003 0.000 0.220 90 G HA3 -0.234 3.728 3.960 0.003 0.000 0.220 90 G C 1.141 176.022 174.900 -0.031 0.000 1.130 90 G CA 0.821 45.917 45.100 -0.007 0.000 0.760 90 G HN 0.663 nan 8.290 nan 0.000 0.557 91 K N -0.053 120.321 120.400 -0.043 0.000 2.280 91 K HA 0.095 4.417 4.320 0.003 0.000 0.202 91 K C 2.189 178.760 176.600 -0.048 0.000 1.047 91 K CA 0.380 56.618 56.287 -0.082 0.000 0.942 91 K CB -0.175 32.277 32.500 -0.080 0.000 0.739 91 K HN 0.328 nan 8.250 nan 0.000 0.457 92 L N 0.709 121.919 121.223 -0.022 0.000 2.465 92 L HA -0.025 4.317 4.340 0.003 0.000 0.224 92 L C 0.537 177.348 176.870 -0.099 0.000 1.145 92 L CA 0.195 55.032 54.840 -0.006 0.000 0.834 92 L CB -0.235 41.815 42.059 -0.014 0.000 0.944 92 L HN -0.115 nan 8.230 nan 0.000 0.451 93 V N 0.357 120.218 119.914 -0.088 0.000 2.481 93 V HA 0.142 4.264 4.120 0.003 0.000 0.286 93 V C 0.427 176.500 176.094 -0.036 0.000 1.042 93 V CA -1.033 61.224 62.300 -0.071 0.000 0.928 93 V CB 1.624 33.455 31.823 0.013 0.000 0.986 93 V HN 0.112 nan 8.190 nan 0.000 0.462 94 K N 4.988 125.373 120.400 -0.026 0.000 2.489 94 K HA 0.147 4.468 4.320 0.003 0.000 0.278 94 K C 0.042 176.624 176.600 -0.030 0.000 1.000 94 K CA -0.089 56.171 56.287 -0.044 0.000 1.012 94 K CB 0.351 32.803 32.500 -0.080 0.000 0.903 94 K HN 0.789 nan 8.250 nan 0.000 0.485 95 R N 4.258 124.744 120.500 -0.023 0.000 2.795 95 R HA 0.528 4.869 4.340 0.003 0.000 0.275 95 R C -3.039 173.284 176.300 0.038 0.000 0.981 95 R CA -2.334 53.762 56.100 -0.006 0.000 0.917 95 R CB 0.625 30.913 30.300 -0.020 0.000 1.202 95 R HN 0.413 nan 8.270 nan 0.000 0.469 96 P HA 0.343 nan 4.420 nan 0.000 0.274 96 P C -0.597 176.775 177.300 0.120 0.000 1.246 96 P CA -0.528 62.612 63.100 0.066 0.000 0.795 96 P CB 0.917 32.794 31.700 0.295 0.000 1.006 97 L N 0.602 121.829 121.223 0.008 0.000 2.365 97 L HA 0.481 4.823 4.340 0.003 0.000 0.273 97 L C -0.311 176.513 176.870 -0.077 0.000 1.000 97 L CA -1.175 53.642 54.840 -0.039 0.000 0.819 97 L CB 2.265 44.279 42.059 -0.076 0.000 1.284 97 L HN 0.058 nan 8.230 nan 0.000 0.418 98 V N 3.640 123.434 119.914 -0.201 0.000 2.459 98 V HA 0.462 4.583 4.120 0.003 0.000 0.295 98 V C -0.228 175.674 176.094 -0.320 0.000 1.029 98 V CA -0.622 61.529 62.300 -0.248 0.000 0.874 98 V CB 2.245 33.784 31.823 -0.473 0.000 0.985 98 V HN 0.414 nan 8.190 nan 0.000 0.438 99 V N 4.579 124.273 119.914 -0.365 0.000 2.444 99 V HA 0.664 4.786 4.120 0.003 0.000 0.294 99 V C 0.260 176.134 176.094 -0.366 0.000 1.022 99 V CA -0.265 61.739 62.300 -0.494 0.000 0.850 99 V CB 1.903 33.200 31.823 -0.876 0.000 0.992 99 V HN 1.066 nan 8.190 nan 0.000 0.426 100 T N 0.045 114.347 114.554 -0.420 0.000 2.883 100 T HA 0.436 4.787 4.350 0.003 0.000 0.284 100 T C 0.766 175.272 174.700 -0.323 0.000 1.041 100 T CA -0.520 61.332 62.100 -0.415 0.000 1.007 100 T CB 2.127 70.583 68.868 -0.687 0.000 1.220 100 T HN 0.502 nan 8.240 nan 0.000 0.552 101 E N -0.324 119.730 120.200 -0.244 0.000 2.150 101 E HA -0.107 4.245 4.350 0.003 0.000 0.193 101 E C 2.134 178.651 176.600 -0.138 0.000 0.985 101 E CA 0.665 56.982 56.400 -0.138 0.000 0.814 101 E CB 0.060 29.708 29.700 -0.086 0.000 0.752 101 E HN 0.530 nan 8.360 nan 0.000 0.466 102 R N -0.885 119.463 120.500 -0.253 0.000 2.100 102 R HA -0.014 4.328 4.340 0.003 0.000 0.220 102 R C 0.032 176.338 176.300 0.011 0.000 1.091 102 R CA 0.944 56.975 56.100 -0.114 0.000 0.986 102 R CB 0.262 30.517 30.300 -0.076 0.000 0.888 102 R HN 0.019 nan 8.270 nan 0.000 0.444 103 F N -3.999 115.926 119.950 -0.041 0.000 2.773 103 F HA 0.512 5.041 4.527 0.002 0.000 0.314 103 F C -1.574 174.164 175.800 -0.103 0.000 1.160 103 F CA -1.554 56.415 58.000 -0.053 0.000 0.920 103 F CB 1.019 39.983 39.000 -0.060 0.000 1.323 103 F HN -0.419 nan 8.300 nan 0.000 0.457 104 V N 2.758 122.830 119.914 0.263 0.000 2.588 104 V HA 0.573 4.694 4.120 0.003 0.000 0.304 104 V C -0.583 175.551 176.094 0.065 0.000 1.042 104 V CA -0.697 61.660 62.300 0.096 0.000 0.877 104 V CB 1.775 33.653 31.823 0.091 0.000 0.996 104 V HN 0.751 nan 8.190 nan 0.000 0.425 105 L N 5.025 126.195 121.223 -0.088 0.000 2.325 105 L HA 0.745 5.086 4.340 0.003 0.000 0.278 105 L C -0.798 175.969 176.870 -0.171 0.000 1.023 105 L CA -0.885 53.823 54.840 -0.219 0.000 0.811 105 L CB 2.066 43.755 42.059 -0.617 0.000 1.249 105 L HN 0.323 nan 8.230 nan 0.000 0.431 106 V N 1.764 121.608 119.914 -0.118 0.000 2.483 106 V HA 0.794 4.916 4.120 0.003 0.000 0.297 106 V C 0.453 176.563 176.094 0.027 0.000 1.027 106 V CA -0.277 61.921 62.300 -0.170 0.000 0.855 106 V CB 1.148 32.676 31.823 -0.491 0.000 0.995 106 V HN 1.032 nan 8.190 nan 0.000 0.424 107 G N 3.906 112.777 108.800 0.117 0.000 2.860 107 G HA2 -0.156 3.806 3.960 0.003 0.000 0.553 107 G HA3 -0.156 3.806 3.960 0.003 0.000 0.553 107 G C -0.932 174.184 174.900 0.361 0.000 1.439 107 G CA -0.030 45.170 45.100 0.167 0.000 0.879 107 G HN 1.300 nan 8.290 nan 0.000 0.545 108 F N 1.597 121.505 119.950 -0.070 0.000 2.359 108 F HA 0.666 5.194 4.527 0.002 0.000 0.369 108 F C -0.019 175.481 175.800 -0.500 0.000 1.084 108 F CA -1.229 56.469 58.000 -0.503 0.000 1.096 108 F CB 1.039 39.604 39.000 -0.725 0.000 1.335 108 F HN 0.238 nan 8.300 nan 0.000 0.457 109 K N 8.619 128.454 120.400 -0.942 0.000 2.464 109 K HA 0.282 4.604 4.320 0.003 0.000 0.252 109 K C -2.040 173.951 176.600 -1.015 0.000 1.000 109 K CA -1.839 53.974 56.287 -0.790 0.000 0.951 109 K CB 1.774 34.086 32.500 -0.312 0.000 1.183 109 K HN 0.284 nan 8.250 nan 0.000 0.445 110 P HA -0.243 nan 4.420 nan 0.000 0.216 110 P C 1.258 178.252 177.300 -0.510 0.000 1.150 110 P CA 1.592 63.993 63.100 -1.164 0.000 0.843 110 P CB 0.401 31.664 31.700 -0.728 0.000 0.787 111 E N 0.273 120.288 120.200 -0.309 0.000 2.110 111 E HA -0.200 4.151 4.350 0.003 0.000 0.193 111 E C 2.092 178.641 176.600 -0.085 0.000 0.988 111 E CA 1.980 58.301 56.400 -0.130 0.000 0.804 111 E CB -1.768 27.869 29.700 -0.106 0.000 0.745 111 E HN 0.507 nan 8.360 nan 0.000 0.458 112 E N -0.894 119.252 120.200 -0.089 0.000 2.285 112 E HA -0.000 4.351 4.350 0.003 0.000 0.194 112 E C 1.528 178.129 176.600 0.002 0.000 0.997 112 E CA 0.783 57.161 56.400 -0.037 0.000 0.845 112 E CB -0.771 28.922 29.700 -0.013 0.000 0.782 112 E HN 0.806 nan 8.360 nan 0.000 0.491 113 W N 1.503 122.601 121.300 -0.336 0.000 3.292 113 W HA 0.211 4.873 4.660 0.003 0.000 0.263 113 W C 1.719 178.177 176.519 -0.101 0.000 1.318 113 W CA -0.033 57.125 57.345 -0.312 0.000 1.663 113 W CB 0.498 29.590 29.460 -0.612 0.000 1.114 113 W HN 0.303 nan 8.180 nan 0.000 0.706 114 E N 0.552 120.829 120.200 0.128 0.000 2.110 114 E HA -0.179 4.172 4.350 0.003 0.000 0.193 114 E C 1.712 178.383 176.600 0.117 0.000 0.988 114 E CA 1.024 57.536 56.400 0.186 0.000 0.804 114 E CB -0.211 29.549 29.700 0.100 0.000 0.745 114 E HN 0.374 nan 8.360 nan 0.000 0.458 115 K N 0.536 120.910 120.400 -0.044 0.000 2.228 115 K HA -0.133 4.189 4.320 0.003 0.000 0.205 115 K C 1.841 178.519 176.600 0.131 0.000 1.045 115 K CA 0.740 56.940 56.287 -0.144 0.000 0.931 115 K CB -0.279 31.768 32.500 -0.755 0.000 0.727 115 K HN 0.125 nan 8.250 nan 0.000 0.458 116 L N 1.254 122.617 121.223 0.234 0.000 2.737 116 L HA -0.060 4.281 4.340 0.003 0.000 0.246 116 L C 0.668 177.695 176.870 0.263 0.000 1.153 116 L CA 0.410 55.462 54.840 0.353 0.000 0.920 116 L CB -1.482 40.796 42.059 0.365 0.000 1.090 116 L HN 0.240 nan 8.230 nan 0.000 0.430 117 K N 0.000 120.526 120.400 0.210 0.000 2.780 117 K HA 0.000 4.322 4.320 0.003 0.000 0.191 117 K CA 0.000 56.376 56.287 0.148 0.000 0.838 117 K CB 0.000 32.567 32.500 0.112 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543