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 3l8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTEELQVAA FEIILNSGNA RSIVHEAFDA MREKNYILAE QKLQEANDEL DATA SEQUENCE LKAHQAQTDL LQEYASGTEI KIEIIMVHAQ DHLMTTMTLR EVAIEMLELY DATA SEQUENCE KK 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 N N 0.692 119.409 118.700 0.029 0.000 4.111 2 N HA -0.128 4.611 4.740 -0.001 0.000 0.258 2 N C -0.138 175.390 175.510 0.030 0.000 2.128 2 N CA 0.541 53.607 53.050 0.027 0.000 2.592 2 N CB 0.094 38.596 38.487 0.025 0.000 0.499 2 N HN 0.596 nan 8.380 nan 0.000 0.525 3 T N 1.507 116.079 114.554 0.030 0.000 2.708 3 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 3 T C 1.603 176.328 174.700 0.042 0.000 1.037 3 T CA 1.588 63.709 62.100 0.034 0.000 1.146 3 T CB -0.144 68.743 68.868 0.032 0.000 0.865 3 T HN 0.594 nan 8.240 nan 0.000 0.435 4 E N 1.895 122.118 120.200 0.038 0.000 2.077 4 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 4 E C 2.080 178.708 176.600 0.048 0.000 0.989 4 E CA 1.101 57.526 56.400 0.042 0.000 0.800 4 E CB -0.530 29.188 29.700 0.029 0.000 0.746 4 E HN 0.614 nan 8.360 nan 0.000 0.452 5 E N 0.596 120.820 120.200 0.040 0.000 2.051 5 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 5 E C 2.304 178.932 176.600 0.047 0.000 0.991 5 E CA 0.717 57.142 56.400 0.041 0.000 0.799 5 E CB -0.022 29.698 29.700 0.033 0.000 0.748 5 E HN 0.188 nan 8.360 nan 0.000 0.449 6 L N 0.335 121.585 121.223 0.044 0.000 2.156 6 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 6 L C 2.488 179.388 176.870 0.051 0.000 1.095 6 L CA 0.918 55.782 54.840 0.040 0.000 0.770 6 L CB -0.296 41.782 42.059 0.032 0.000 0.914 6 L HN 0.150 nan 8.230 nan 0.000 0.439 7 Q N -0.471 119.377 119.800 0.079 0.000 2.079 7 Q HA -0.142 4.198 4.340 -0.001 0.000 0.200 7 Q C 2.371 178.496 176.000 0.208 0.000 0.974 7 Q CA 1.337 57.225 55.803 0.142 0.000 0.840 7 Q CB -0.165 28.677 28.738 0.174 0.000 0.898 7 Q HN 0.330 nan 8.270 nan 0.000 0.430 8 V N 1.357 121.359 119.914 0.147 0.000 2.233 8 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 8 V C 2.373 178.543 176.094 0.126 0.000 1.050 8 V CA 1.947 64.330 62.300 0.139 0.000 1.010 8 V CB -1.300 30.569 31.823 0.077 0.000 0.637 8 V HN 0.440 nan 8.190 nan 0.000 0.444 9 A N 0.214 123.078 122.820 0.075 0.000 1.915 9 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 9 A C 2.388 179.984 177.584 0.021 0.000 1.198 9 A CA 2.949 55.012 52.037 0.043 0.000 0.647 9 A CB -1.014 18.004 19.000 0.029 0.000 0.825 9 A HN 0.699 nan 8.150 nan 0.000 0.456 10 A N -2.284 120.537 122.820 0.002 0.000 1.969 10 A HA 0.111 4.430 4.320 -0.001 0.000 0.218 10 A C 1.920 179.408 177.584 -0.160 0.000 1.169 10 A CA 1.421 53.397 52.037 -0.102 0.000 0.635 10 A CB -0.549 18.352 19.000 -0.166 0.000 0.810 10 A HN 0.470 nan 8.150 nan 0.000 0.445 11 F N -0.293 119.652 119.950 -0.009 0.000 2.335 11 F HA 0.051 4.578 4.527 -0.000 0.000 0.296 11 F C 2.244 178.025 175.800 -0.031 0.000 1.091 11 F CA 1.190 59.179 58.000 -0.018 0.000 1.399 11 F CB -0.130 38.865 39.000 -0.009 0.000 1.067 11 F HN 0.338 nan 8.300 nan 0.000 0.520 12 E N 0.541 120.827 120.200 0.143 0.000 2.085 12 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 12 E C 2.261 178.870 176.600 0.015 0.000 0.994 12 E CA 1.576 58.017 56.400 0.069 0.000 0.801 12 E CB -0.177 29.554 29.700 0.051 0.000 0.743 12 E HN 0.371 nan 8.360 nan 0.000 0.453 13 I N 0.533 121.090 120.570 -0.021 0.000 2.133 13 I HA -0.293 3.876 4.170 -0.001 0.000 0.238 13 I C 2.378 178.432 176.117 -0.105 0.000 1.074 13 I CA 0.993 62.254 61.300 -0.065 0.000 1.342 13 I CB -0.277 37.674 38.000 -0.081 0.000 1.053 13 I HN 0.150 nan 8.210 nan 0.000 0.404 14 I N 0.562 121.039 120.570 -0.155 0.000 2.151 14 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 14 I C 2.497 178.496 176.117 -0.197 0.000 1.080 14 I CA 1.713 62.859 61.300 -0.257 0.000 1.339 14 I CB -0.462 37.376 38.000 -0.270 0.000 1.039 14 I HN 0.197 nan 8.210 nan 0.000 0.409 15 L N 0.304 121.504 121.223 -0.038 0.000 2.017 15 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 15 L C 2.348 179.199 176.870 -0.031 0.000 1.073 15 L CA 1.413 56.248 54.840 -0.008 0.000 0.745 15 L CB -0.664 41.428 42.059 0.054 0.000 0.894 15 L HN 0.321 nan 8.230 nan 0.000 0.432 16 N N -0.703 117.983 118.700 -0.023 0.000 2.270 16 N HA -0.134 4.606 4.740 -0.001 0.000 0.181 16 N C 2.086 177.586 175.510 -0.017 0.000 1.016 16 N CA 1.575 54.617 53.050 -0.013 0.000 0.870 16 N CB -0.147 38.339 38.487 -0.003 0.000 0.979 16 N HN 0.370 nan 8.380 nan 0.000 0.431 17 S N -0.179 115.495 115.700 -0.044 0.000 2.414 17 S HA 0.030 4.500 4.470 -0.001 0.000 0.227 17 S C 2.130 176.757 174.600 0.044 0.000 1.022 17 S CA 0.991 59.193 58.200 0.004 0.000 0.958 17 S CB -0.520 62.691 63.200 0.019 0.000 0.797 17 S HN 0.255 nan 8.310 nan 0.000 0.493 18 G N 2.187 110.923 108.800 -0.107 0.000 2.446 18 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 18 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 18 G C 1.480 176.408 174.900 0.047 0.000 1.168 18 G CA 0.967 46.029 45.100 -0.064 0.000 0.771 18 G HN 0.663 nan 8.290 nan 0.000 0.551 19 N N 0.757 119.468 118.700 0.019 0.000 2.120 19 N HA -0.091 4.648 4.740 -0.001 0.000 0.188 19 N C 2.542 178.083 175.510 0.051 0.000 1.024 19 N CA 1.080 54.151 53.050 0.035 0.000 0.852 19 N CB -0.155 38.344 38.487 0.020 0.000 1.003 19 N HN 0.271 nan 8.380 nan 0.000 0.424 20 A N 1.359 124.207 122.820 0.047 0.000 1.933 20 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 20 A C 2.210 179.833 177.584 0.065 0.000 1.175 20 A CA 0.866 52.930 52.037 0.044 0.000 0.628 20 A CB -0.547 18.474 19.000 0.035 0.000 0.814 20 A HN 0.319 nan 8.150 nan 0.000 0.444 21 R N 0.260 120.826 120.500 0.110 0.000 2.081 21 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 21 R C 2.520 178.945 176.300 0.208 0.000 1.131 21 R CA 1.836 58.029 56.100 0.155 0.000 0.960 21 R CB -0.237 30.201 30.300 0.228 0.000 0.856 21 R HN 0.690 nan 8.270 nan 0.000 0.436 22 S N -0.086 115.721 115.700 0.178 0.000 2.423 22 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 22 S C 1.933 176.621 174.600 0.147 0.000 1.014 22 S CA 0.879 59.189 58.200 0.183 0.000 0.965 22 S CB -0.297 62.969 63.200 0.111 0.000 0.785 22 S HN 0.316 nan 8.310 nan 0.000 0.495 23 I N 1.284 121.905 120.570 0.086 0.000 2.353 23 I HA -0.064 4.106 4.170 -0.001 0.000 0.248 23 I C 2.396 178.520 176.117 0.012 0.000 1.119 23 I CA 0.594 61.920 61.300 0.043 0.000 1.417 23 I CB -0.349 37.661 38.000 0.018 0.000 1.078 23 I HN 0.178 nan 8.210 nan 0.000 0.421 24 V N 0.462 120.371 119.914 -0.008 0.000 2.343 24 V HA -0.309 3.811 4.120 -0.001 0.000 0.247 24 V C 2.514 178.535 176.094 -0.122 0.000 1.051 24 V CA 1.851 64.073 62.300 -0.129 0.000 1.036 24 V CB -0.920 30.812 31.823 -0.151 0.000 0.654 24 V HN 0.455 nan 8.190 nan 0.000 0.451 25 H N 0.275 119.417 119.070 0.121 0.000 2.387 25 H HA -0.123 4.433 4.556 -0.001 0.000 0.299 25 H C 2.406 177.816 175.328 0.137 0.000 1.090 25 H CA 1.743 57.927 56.048 0.228 0.000 1.332 25 H CB -0.027 29.839 29.762 0.172 0.000 1.386 25 H HN 0.593 nan 8.280 nan 0.000 0.516 26 E N 0.587 120.890 120.200 0.172 0.000 2.065 26 E HA -0.207 4.143 4.350 -0.001 0.000 0.201 26 E C 2.458 179.072 176.600 0.023 0.000 1.016 26 E CA 1.061 57.509 56.400 0.080 0.000 0.818 26 E CB -0.148 29.577 29.700 0.043 0.000 0.749 26 E HN 0.405 nan 8.360 nan 0.000 0.453 27 A N 0.919 123.703 122.820 -0.061 0.000 1.940 27 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 27 A C 1.940 179.430 177.584 -0.155 0.000 1.176 27 A CA 1.394 53.338 52.037 -0.155 0.000 0.631 27 A CB -0.785 18.056 19.000 -0.265 0.000 0.814 27 A HN 0.166 nan 8.150 nan 0.000 0.446 28 F N 0.817 120.749 119.950 -0.029 0.000 2.216 28 F HA -0.127 4.399 4.527 -0.001 0.000 0.300 28 F C 2.059 177.845 175.800 -0.024 0.000 1.085 28 F CA 1.395 59.380 58.000 -0.024 0.000 1.326 28 F CB -0.348 38.667 39.000 0.025 0.000 1.027 28 F HN 0.273 nan 8.300 nan 0.000 0.497 29 D N -0.188 120.321 120.400 0.182 0.000 2.149 29 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 29 D C 2.334 178.643 176.300 0.015 0.000 0.972 29 D CA 1.337 55.396 54.000 0.099 0.000 0.835 29 D CB -0.425 40.425 40.800 0.083 0.000 0.966 29 D HN 0.276 nan 8.370 nan 0.000 0.476 30 A N 0.564 123.372 122.820 -0.020 0.000 1.970 30 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 30 A C 2.236 179.729 177.584 -0.151 0.000 1.170 30 A CA 0.651 52.643 52.037 -0.076 0.000 0.645 30 A CB -0.391 18.570 19.000 -0.066 0.000 0.816 30 A HN 0.076 nan 8.150 nan 0.000 0.447 31 M N -0.827 118.662 119.600 -0.185 0.000 2.080 31 M HA -0.176 4.303 4.480 -0.001 0.000 0.260 31 M C 2.363 178.380 176.300 -0.471 0.000 1.068 31 M CA 1.588 56.632 55.300 -0.426 0.000 1.109 31 M CB -0.248 31.975 32.600 -0.628 0.000 1.342 31 M HN 0.340 nan 8.290 nan 0.000 0.405 32 R N -0.221 120.158 120.500 -0.202 0.000 2.096 32 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 32 R C 1.749 178.051 176.300 0.004 0.000 1.127 32 R CA 1.503 57.607 56.100 0.008 0.000 0.968 32 R CB -0.396 29.955 30.300 0.084 0.000 0.861 32 R HN 0.352 nan 8.270 nan 0.000 0.440 33 E N 0.877 121.038 120.200 -0.065 0.000 2.494 33 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 33 E C 0.383 176.893 176.600 -0.149 0.000 1.074 33 E CA 0.460 56.816 56.400 -0.074 0.000 0.867 33 E CB 0.005 29.665 29.700 -0.067 0.000 0.924 33 E HN 0.078 nan 8.360 nan 0.000 0.502 34 K N -0.820 119.439 120.400 -0.236 0.000 3.553 34 K HA -0.208 4.112 4.320 -0.001 0.000 0.303 34 K C -0.322 175.783 176.600 -0.824 0.000 1.327 34 K CA 0.865 56.883 56.287 -0.449 0.000 0.983 34 K CB -1.551 30.820 32.500 -0.216 0.000 1.275 34 K HN 0.291 nan 8.250 nan 0.000 0.453 35 N N 1.262 119.653 118.700 -0.515 0.000 2.968 35 N HA 0.069 4.808 4.740 -0.001 0.000 0.271 35 N C 0.371 175.717 175.510 -0.274 0.000 1.174 35 N CA 0.068 52.898 53.050 -0.367 0.000 1.096 35 N CB -0.114 38.263 38.487 -0.183 0.000 1.403 35 N HN 0.144 nan 8.380 nan 0.000 0.522 36 Y N 1.066 121.337 120.300 -0.047 0.000 2.421 36 Y HA -0.077 4.473 4.550 -0.000 0.000 0.292 36 Y C 1.757 177.630 175.900 -0.045 0.000 1.136 36 Y CA 0.121 58.190 58.100 -0.051 0.000 1.255 36 Y CB -0.076 38.374 38.460 -0.018 0.000 0.991 36 Y HN 0.404 nan 8.280 nan 0.000 0.552 37 I N -0.772 119.843 120.570 0.075 0.000 2.133 37 I HA -0.224 3.945 4.170 -0.001 0.000 0.238 37 I C 2.315 178.437 176.117 0.008 0.000 1.074 37 I CA 0.910 62.232 61.300 0.036 0.000 1.342 37 I CB -1.337 36.671 38.000 0.014 0.000 1.053 37 I HN 0.193 nan 8.210 nan 0.000 0.404 38 L N 1.120 122.334 121.223 -0.015 0.000 2.012 38 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 38 L C 2.545 179.397 176.870 -0.030 0.000 1.073 38 L CA 2.244 57.068 54.840 -0.025 0.000 0.748 38 L CB -1.001 41.035 42.059 -0.038 0.000 0.891 38 L HN 0.234 nan 8.230 nan 0.000 0.431 39 A N -0.961 121.840 122.820 -0.033 0.000 1.908 39 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 39 A C 2.326 179.875 177.584 -0.058 0.000 1.181 39 A CA 1.944 53.947 52.037 -0.058 0.000 0.627 39 A CB -0.773 18.194 19.000 -0.054 0.000 0.818 39 A HN 0.616 nan 8.150 nan 0.000 0.445 40 E N -0.511 119.677 120.200 -0.021 0.000 2.077 40 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 40 E C 2.169 178.751 176.600 -0.031 0.000 0.989 40 E CA 1.460 57.844 56.400 -0.025 0.000 0.800 40 E CB -0.160 29.539 29.700 -0.002 0.000 0.746 40 E HN 0.766 nan 8.360 nan 0.000 0.452 41 Q N -0.059 119.728 119.800 -0.023 0.000 2.046 41 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 41 Q C 2.142 178.125 176.000 -0.029 0.000 0.975 41 Q CA 1.400 57.191 55.803 -0.021 0.000 0.836 41 Q CB 0.047 28.776 28.738 -0.015 0.000 0.896 41 Q HN -0.031 nan 8.270 nan 0.000 0.428 42 K N 0.745 121.122 120.400 -0.038 0.000 2.057 42 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 42 K C 1.818 178.382 176.600 -0.060 0.000 1.049 42 K CA 1.037 57.297 56.287 -0.044 0.000 0.931 42 K CB -0.380 32.090 32.500 -0.050 0.000 0.714 42 K HN 0.150 nan 8.250 nan 0.000 0.440 43 L N 0.462 121.636 121.223 -0.082 0.000 2.187 43 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 43 L C 2.608 179.446 176.870 -0.053 0.000 1.100 43 L CA 1.355 56.142 54.840 -0.089 0.000 0.765 43 L CB -0.309 41.684 42.059 -0.109 0.000 0.904 43 L HN 0.347 nan 8.230 nan 0.000 0.437 44 Q N -0.086 119.691 119.800 -0.038 0.000 2.163 44 Q HA -0.170 4.169 4.340 -0.001 0.000 0.198 44 Q C 1.996 177.987 176.000 -0.015 0.000 0.954 44 Q CA 0.977 56.766 55.803 -0.023 0.000 0.851 44 Q CB 0.223 28.950 28.738 -0.019 0.000 0.928 44 Q HN 0.526 nan 8.270 nan 0.000 0.459 45 E N 0.132 120.323 120.200 -0.016 0.000 2.077 45 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 45 E C 1.902 178.499 176.600 -0.004 0.000 0.989 45 E CA 0.929 57.325 56.400 -0.008 0.000 0.800 45 E CB -0.085 29.610 29.700 -0.007 0.000 0.746 45 E HN 0.413 nan 8.360 nan 0.000 0.452 46 A N 1.635 124.448 122.820 -0.012 0.000 1.892 46 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 46 A C 1.977 179.565 177.584 0.006 0.000 1.188 46 A CA 1.855 53.889 52.037 -0.006 0.000 0.631 46 A CB -0.905 18.079 19.000 -0.027 0.000 0.822 46 A HN 0.273 nan 8.150 nan 0.000 0.447 47 N N -0.505 118.195 118.700 0.001 0.000 2.061 47 N HA -0.213 4.527 4.740 -0.001 0.000 0.193 47 N C 1.158 176.680 175.510 0.021 0.000 1.030 47 N CA 1.684 54.742 53.050 0.014 0.000 0.856 47 N CB -0.248 38.240 38.487 0.002 0.000 1.023 47 N HN 0.425 nan 8.380 nan 0.000 0.424 48 D N 0.824 121.230 120.400 0.011 0.000 2.116 48 D HA -0.171 4.468 4.640 -0.001 0.000 0.193 48 D C 1.805 178.117 176.300 0.020 0.000 0.998 48 D CA 1.115 55.123 54.000 0.014 0.000 0.836 48 D CB -0.264 40.541 40.800 0.008 0.000 0.951 48 D HN 0.398 nan 8.370 nan 0.000 0.449 49 E N 0.548 120.759 120.200 0.019 0.000 2.046 49 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 49 E C 2.571 179.188 176.600 0.028 0.000 0.982 49 E CA -0.009 56.403 56.400 0.021 0.000 0.800 49 E CB -0.535 29.175 29.700 0.018 0.000 0.756 49 E HN 0.318 nan 8.360 nan 0.000 0.449 50 L N 0.518 121.763 121.223 0.038 0.000 2.013 50 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 50 L C 2.643 179.567 176.870 0.089 0.000 1.073 50 L CA 0.921 55.793 54.840 0.055 0.000 0.753 50 L CB -0.393 41.717 42.059 0.085 0.000 0.890 50 L HN 0.153 nan 8.230 nan 0.000 0.432 51 L N 0.080 121.358 121.223 0.093 0.000 2.089 51 L HA -0.301 4.039 4.340 -0.001 0.000 0.213 51 L C 2.545 179.463 176.870 0.081 0.000 1.079 51 L CA 1.843 56.742 54.840 0.099 0.000 0.758 51 L CB -0.287 41.805 42.059 0.054 0.000 0.891 51 L HN 0.165 nan 8.230 nan 0.000 0.433 52 K N -1.137 119.293 120.400 0.049 0.000 2.097 52 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 52 K C 2.098 178.716 176.600 0.030 0.000 1.049 52 K CA 1.253 57.561 56.287 0.035 0.000 0.933 52 K CB -0.360 32.154 32.500 0.023 0.000 0.717 52 K HN 0.436 nan 8.250 nan 0.000 0.442 53 A N 1.269 124.098 122.820 0.014 0.000 1.873 53 A HA -0.169 4.150 4.320 -0.001 0.000 0.215 53 A C 1.920 179.481 177.584 -0.039 0.000 1.186 53 A CA 1.233 53.251 52.037 -0.032 0.000 0.616 53 A CB -0.665 18.290 19.000 -0.075 0.000 0.823 53 A HN 0.250 nan 8.150 nan 0.000 0.442 54 H N -0.860 118.212 119.070 0.004 0.000 2.352 54 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 54 H C 2.308 177.638 175.328 0.005 0.000 1.097 54 H CA 2.160 58.210 56.048 0.003 0.000 1.311 54 H CB -0.168 29.595 29.762 0.002 0.000 1.377 54 H HN 0.589 nan 8.280 nan 0.000 0.504 55 Q N 0.612 120.487 119.800 0.124 0.000 2.061 55 Q HA -0.085 4.255 4.340 -0.001 0.000 0.204 55 Q C 2.396 178.428 176.000 0.054 0.000 0.984 55 Q CA 1.917 57.765 55.803 0.075 0.000 0.846 55 Q CB -0.413 28.357 28.738 0.052 0.000 0.902 55 Q HN 0.421 nan 8.270 nan 0.000 0.421 56 A N 0.022 122.865 122.820 0.038 0.000 1.898 56 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 56 A C 2.064 179.662 177.584 0.023 0.000 1.181 56 A CA 1.647 53.699 52.037 0.025 0.000 0.620 56 A CB -0.766 18.243 19.000 0.015 0.000 0.819 56 A HN 0.598 nan 8.150 nan 0.000 0.442 57 Q N -0.613 119.196 119.800 0.015 0.000 2.096 57 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 57 Q C 1.934 177.962 176.000 0.046 0.000 0.982 57 Q CA 2.163 57.976 55.803 0.016 0.000 0.850 57 Q CB -0.314 28.419 28.738 -0.007 0.000 0.901 57 Q HN 0.601 nan 8.270 nan 0.000 0.422 58 T N 1.188 115.783 114.554 0.069 0.000 2.788 58 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 58 T C 1.014 175.745 174.700 0.053 0.000 1.044 58 T CA 1.342 63.481 62.100 0.066 0.000 1.139 58 T CB -0.276 68.632 68.868 0.066 0.000 0.867 58 T HN 0.371 nan 8.240 nan 0.000 0.454 59 D N 1.099 121.527 120.400 0.046 0.000 2.117 59 D HA 0.024 4.664 4.640 -0.001 0.000 0.198 59 D C 2.164 178.494 176.300 0.050 0.000 0.982 59 D CA 0.618 54.643 54.000 0.042 0.000 0.828 59 D CB -0.383 40.438 40.800 0.036 0.000 0.967 59 D HN 0.311 nan 8.370 nan 0.000 0.464 60 L N 0.047 121.299 121.223 0.048 0.000 1.994 60 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 60 L C 2.323 179.245 176.870 0.086 0.000 1.071 60 L CA 0.582 55.455 54.840 0.056 0.000 0.745 60 L CB -0.404 41.675 42.059 0.034 0.000 0.892 60 L HN 0.073 nan 8.230 nan 0.000 0.431 61 L N -0.244 121.022 121.223 0.073 0.000 2.013 61 L HA -0.281 4.059 4.340 -0.001 0.000 0.212 61 L C 2.617 179.573 176.870 0.144 0.000 1.073 61 L CA 1.778 56.678 54.840 0.101 0.000 0.753 61 L CB -1.033 41.065 42.059 0.066 0.000 0.890 61 L HN 0.295 nan 8.230 nan 0.000 0.432 62 Q N -1.089 118.767 119.800 0.093 0.000 2.119 62 Q HA -0.173 4.166 4.340 -0.001 0.000 0.201 62 Q C 2.186 178.225 176.000 0.065 0.000 0.972 62 Q CA 1.201 57.048 55.803 0.072 0.000 0.847 62 Q CB 0.065 28.832 28.738 0.048 0.000 0.903 62 Q HN 0.350 nan 8.270 nan 0.000 0.433 63 E N -0.556 119.687 120.200 0.071 0.000 2.058 63 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 63 E C 1.762 178.406 176.600 0.073 0.000 0.997 63 E CA 1.335 57.771 56.400 0.061 0.000 0.801 63 E CB -0.448 29.291 29.700 0.065 0.000 0.746 63 E HN 0.519 nan 8.360 nan 0.000 0.450 64 Y N 1.035 121.340 120.300 0.009 0.000 2.165 64 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 64 Y C 2.193 178.097 175.900 0.007 0.000 1.155 64 Y CA 1.924 60.029 58.100 0.008 0.000 1.164 64 Y CB -0.343 38.121 38.460 0.008 0.000 0.978 64 Y HN 0.019 nan 8.280 nan 0.000 0.513 65 A N -0.366 122.472 122.820 0.030 0.000 2.019 65 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 65 A C 2.273 179.784 177.584 -0.121 0.000 1.164 65 A CA 1.716 53.721 52.037 -0.053 0.000 0.644 65 A CB -1.192 17.844 19.000 0.060 0.000 0.805 65 A HN 0.582 nan 8.150 nan 0.000 0.449 66 S N -1.925 113.723 115.700 -0.085 0.000 2.650 66 S HA 0.381 4.851 4.470 -0.001 0.000 0.219 66 S C 1.316 175.854 174.600 -0.103 0.000 0.960 66 S CA 1.056 59.213 58.200 -0.072 0.000 0.925 66 S CB -0.299 62.882 63.200 -0.033 0.000 0.775 66 S HN 1.867 nan 8.310 nan 0.000 0.525 67 G N 0.339 109.028 108.800 -0.184 0.000 2.195 67 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.224 67 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.224 67 G C 0.134 174.952 174.900 -0.137 0.000 0.990 67 G CA -0.066 44.925 45.100 -0.183 0.000 0.639 67 G HN 0.666 nan 8.290 nan 0.000 0.514 68 T N 2.592 117.090 114.554 -0.094 0.000 2.888 68 T HA 0.441 4.791 4.350 -0.001 0.000 0.301 68 T C 0.163 174.863 174.700 0.000 0.000 1.001 68 T CA 0.055 62.136 62.100 -0.030 0.000 1.147 68 T CB 1.530 70.402 68.868 0.006 0.000 0.931 68 T HN 0.246 nan 8.240 nan 0.000 0.541 69 E N 2.237 122.451 120.200 0.023 0.000 2.331 69 E HA 0.403 4.753 4.350 -0.001 0.000 0.272 69 E C -0.120 176.533 176.600 0.089 0.000 1.036 69 E CA -0.264 56.175 56.400 0.064 0.000 0.864 69 E CB 1.084 30.808 29.700 0.041 0.000 1.035 69 E HN 0.535 nan 8.360 nan 0.000 0.408 70 I N 3.101 123.745 120.570 0.124 0.000 2.560 70 I HA 0.088 4.258 4.170 -0.001 0.000 0.283 70 I C -0.575 175.581 176.117 0.066 0.000 1.115 70 I CA -0.870 60.487 61.300 0.095 0.000 1.066 70 I CB 1.280 39.350 38.000 0.117 0.000 1.221 70 I HN -0.068 nan 8.210 nan 0.000 0.450 71 K N 6.521 126.948 120.400 0.044 0.000 2.310 71 K HA 0.374 4.694 4.320 -0.001 0.000 0.290 71 K C -0.301 176.309 176.600 0.016 0.000 1.077 71 K CA -0.490 55.815 56.287 0.029 0.000 0.922 71 K CB 0.852 33.367 32.500 0.026 0.000 1.057 71 K HN 0.629 nan 8.250 nan 0.000 0.479 72 I N 0.005 120.577 120.570 0.004 0.000 2.575 72 I HA 0.186 4.356 4.170 -0.001 0.000 0.285 72 I C 0.058 176.172 176.117 -0.005 0.000 1.085 72 I CA 0.248 61.543 61.300 -0.008 0.000 1.403 72 I CB 0.766 38.750 38.000 -0.027 0.000 1.409 72 I HN 0.252 nan 8.210 nan 0.000 0.557 73 E N 5.949 126.145 120.200 -0.007 0.000 2.244 73 E HA 0.263 4.613 4.350 -0.001 0.000 0.266 73 E C 1.245 177.838 176.600 -0.011 0.000 0.914 73 E CA -0.664 55.732 56.400 -0.006 0.000 0.794 73 E CB 1.878 31.578 29.700 -0.001 0.000 1.210 73 E HN 0.748 nan 8.360 nan 0.000 0.414 74 I N -0.547 120.016 120.570 -0.011 0.000 2.181 74 I HA -0.311 3.858 4.170 -0.001 0.000 0.247 74 I C 2.009 178.123 176.117 -0.005 0.000 1.081 74 I CA 1.517 62.810 61.300 -0.011 0.000 1.340 74 I CB -1.108 36.877 38.000 -0.025 0.000 1.036 74 I HN 0.465 nan 8.210 nan 0.000 0.417 75 I N 0.898 121.451 120.570 -0.028 0.000 2.208 75 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 75 I C 2.574 178.657 176.117 -0.056 0.000 1.097 75 I CA 1.752 63.015 61.300 -0.062 0.000 1.363 75 I CB -0.387 37.538 38.000 -0.125 0.000 1.051 75 I HN 0.228 nan 8.210 nan 0.000 0.413 76 M N -0.434 119.138 119.600 -0.046 0.000 2.099 76 M HA -0.126 4.353 4.480 -0.001 0.000 0.262 76 M C 2.128 178.411 176.300 -0.028 0.000 1.067 76 M CA 1.854 57.126 55.300 -0.047 0.000 1.124 76 M CB -0.509 32.069 32.600 -0.036 0.000 1.353 76 M HN 0.111 nan 8.290 nan 0.000 0.410 77 V N -0.000 119.910 119.914 -0.006 0.000 2.380 77 V HA -0.326 3.793 4.120 -0.001 0.000 0.251 77 V C 2.462 178.578 176.094 0.037 0.000 1.063 77 V CA 2.418 64.722 62.300 0.006 0.000 1.055 77 V CB -1.435 30.396 31.823 0.013 0.000 0.657 77 V HN 0.644 nan 8.190 nan 0.000 0.455 78 H N 0.511 119.548 119.070 -0.055 0.000 2.333 78 H HA 0.038 4.594 4.556 -0.001 0.000 0.302 78 H C 2.161 177.478 175.328 -0.019 0.000 1.075 78 H CA 1.610 57.636 56.048 -0.036 0.000 1.348 78 H CB -0.355 29.374 29.762 -0.055 0.000 1.393 78 H HN 0.312 nan 8.280 nan 0.000 0.509 79 A N 0.708 123.453 122.820 -0.126 0.000 1.865 79 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 79 A C 2.293 179.806 177.584 -0.118 0.000 1.191 79 A CA 2.018 53.950 52.037 -0.175 0.000 0.623 79 A CB -0.751 18.151 19.000 -0.163 0.000 0.826 79 A HN 0.675 nan 8.150 nan 0.000 0.444 80 Q N -0.657 119.091 119.800 -0.087 0.000 2.135 80 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 80 Q C 1.411 177.365 176.000 -0.076 0.000 0.981 80 Q CA 1.469 57.226 55.803 -0.077 0.000 0.856 80 Q CB -0.241 28.462 28.738 -0.058 0.000 0.902 80 Q HN 0.615 nan 8.270 nan 0.000 0.425 81 D N -0.671 119.682 120.400 -0.077 0.000 2.183 81 D HA -0.128 4.511 4.640 -0.001 0.000 0.203 81 D C 1.750 177.976 176.300 -0.123 0.000 0.969 81 D CA 0.901 54.852 54.000 -0.082 0.000 0.842 81 D CB -0.112 40.653 40.800 -0.058 0.000 0.957 81 D HN 0.294 nan 8.370 nan 0.000 0.484 82 H N 0.393 119.327 119.070 -0.227 0.000 2.333 82 H HA -0.057 4.499 4.556 -0.001 0.000 0.302 82 H C 2.145 177.383 175.328 -0.150 0.000 1.075 82 H CA 0.654 56.577 56.048 -0.208 0.000 1.348 82 H CB -0.119 29.469 29.762 -0.290 0.000 1.393 82 H HN 0.072 nan 8.280 nan 0.000 0.509 83 L N 0.667 121.875 121.223 -0.025 0.000 1.989 83 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 83 L C 2.269 179.062 176.870 -0.129 0.000 1.071 83 L CA 1.734 56.502 54.840 -0.120 0.000 0.749 83 L CB -0.684 41.242 42.059 -0.221 0.000 0.890 83 L HN 0.183 nan 8.230 nan 0.000 0.431 84 M N -1.045 118.496 119.600 -0.100 0.000 2.288 84 M HA -0.061 4.418 4.480 -0.001 0.000 0.266 84 M C 2.205 178.485 176.300 -0.034 0.000 1.072 84 M CA 1.696 56.966 55.300 -0.049 0.000 1.132 84 M CB -1.597 30.986 32.600 -0.028 0.000 1.386 84 M HN 0.588 nan 8.290 nan 0.000 0.432 85 T N -2.715 111.798 114.554 -0.067 0.000 2.951 85 T HA -0.049 4.301 4.350 -0.001 0.000 0.268 85 T C 1.772 176.443 174.700 -0.049 0.000 1.073 85 T CA 1.673 63.734 62.100 -0.065 0.000 1.134 85 T CB -0.590 68.217 68.868 -0.102 0.000 0.884 85 T HN 0.224 nan 8.240 nan 0.000 0.479 86 T N 1.782 116.304 114.554 -0.053 0.000 2.812 86 T HA 0.105 4.455 4.350 -0.001 0.000 0.264 86 T C 1.828 176.536 174.700 0.013 0.000 1.042 86 T CA 1.334 63.428 62.100 -0.010 0.000 1.140 86 T CB -0.392 68.500 68.868 0.039 0.000 0.870 86 T HN 0.433 nan 8.240 nan 0.000 0.445 87 M N 1.145 120.759 119.600 0.024 0.000 2.065 87 M HA -0.192 4.287 4.480 -0.001 0.000 0.259 87 M C 2.206 178.535 176.300 0.048 0.000 1.069 87 M CA 1.852 57.197 55.300 0.075 0.000 1.110 87 M CB -0.660 32.044 32.600 0.173 0.000 1.328 87 M HN 0.160 nan 8.290 nan 0.000 0.405 88 T N 1.510 116.084 114.554 0.035 0.000 2.699 88 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 88 T C 1.615 176.334 174.700 0.031 0.000 1.036 88 T CA 1.794 63.910 62.100 0.027 0.000 1.147 88 T CB -0.527 68.351 68.868 0.016 0.000 0.862 88 T HN 0.414 nan 8.240 nan 0.000 0.446 89 L N 1.616 122.856 121.223 0.028 0.000 2.056 89 L HA 0.008 4.348 4.340 -0.001 0.000 0.207 89 L C 2.631 179.524 176.870 0.038 0.000 1.078 89 L CA 1.634 56.505 54.840 0.051 0.000 0.749 89 L CB -0.540 41.542 42.059 0.039 0.000 0.901 89 L HN 0.144 nan 8.230 nan 0.000 0.433 90 R N -0.197 120.301 120.500 -0.003 0.000 2.091 90 R HA -0.225 4.114 4.340 -0.001 0.000 0.238 90 R C 1.964 178.244 176.300 -0.034 0.000 1.136 90 R CA 2.069 58.141 56.100 -0.047 0.000 0.959 90 R CB -0.642 29.641 30.300 -0.029 0.000 0.856 90 R HN 0.518 nan 8.270 nan 0.000 0.437 91 E N 0.594 120.795 120.200 0.001 0.000 2.049 91 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 91 E C 0.844 177.457 176.600 0.022 0.000 1.007 91 E CA 1.434 57.838 56.400 0.008 0.000 0.809 91 E CB -0.161 29.549 29.700 0.017 0.000 0.749 91 E HN 0.259 nan 8.360 nan 0.000 0.450 92 V N -1.174 118.773 119.914 0.054 0.000 2.508 92 V HA 0.407 4.526 4.120 -0.001 0.000 0.281 92 V C 0.241 176.418 176.094 0.138 0.000 1.041 92 V CA 0.665 63.027 62.300 0.103 0.000 1.016 92 V CB 0.550 32.446 31.823 0.121 0.000 0.984 92 V HN 0.420 nan 8.190 nan 0.000 0.478 93 A N 5.047 127.933 122.820 0.109 0.000 2.882 93 A HA -0.149 4.170 4.320 -0.001 0.000 0.198 93 A C 1.225 178.744 177.584 -0.108 0.000 1.158 93 A CA 0.582 52.557 52.037 -0.104 0.000 1.403 93 A CB -1.770 16.978 19.000 -0.419 0.000 1.073 93 A HN 0.873 nan 8.150 nan 0.000 0.564 94 I N 0.965 121.489 120.570 -0.077 0.000 2.163 94 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 94 I C 2.423 178.531 176.117 -0.015 0.000 1.085 94 I CA 1.923 63.191 61.300 -0.052 0.000 1.347 94 I CB -0.238 37.739 38.000 -0.039 0.000 1.044 94 I HN 0.478 nan 8.210 nan 0.000 0.408 95 E N 0.159 120.367 120.200 0.013 0.000 2.107 95 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 95 E C 2.218 178.853 176.600 0.059 0.000 0.982 95 E CA 1.137 57.554 56.400 0.029 0.000 0.809 95 E CB -0.201 29.519 29.700 0.034 0.000 0.756 95 E HN 0.501 nan 8.360 nan 0.000 0.459 96 M N 0.159 119.826 119.600 0.111 0.000 2.288 96 M HA -0.051 4.429 4.480 -0.001 0.000 0.266 96 M C 2.384 178.834 176.300 0.250 0.000 1.072 96 M CA 0.535 55.958 55.300 0.205 0.000 1.132 96 M CB -0.243 32.567 32.600 0.349 0.000 1.386 96 M HN 0.095 nan 8.290 nan 0.000 0.432 97 L N 0.636 121.935 121.223 0.126 0.000 1.989 97 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 97 L C 2.148 179.019 176.870 0.002 0.000 1.071 97 L CA 1.942 56.815 54.840 0.056 0.000 0.749 97 L CB -0.479 41.561 42.059 -0.032 0.000 0.890 97 L HN 0.095 nan 8.230 nan 0.000 0.431 98 E N 0.185 120.379 120.200 -0.010 0.000 2.065 98 E HA -0.282 4.068 4.350 -0.001 0.000 0.201 98 E C 2.199 178.776 176.600 -0.038 0.000 1.016 98 E CA 2.134 58.512 56.400 -0.037 0.000 0.818 98 E CB -0.650 29.037 29.700 -0.022 0.000 0.749 98 E HN 0.575 nan 8.360 nan 0.000 0.453 99 L N -0.728 120.497 121.223 0.003 0.000 2.131 99 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 99 L C 2.032 178.873 176.870 -0.048 0.000 1.092 99 L CA 1.184 56.011 54.840 -0.023 0.000 0.759 99 L CB -0.246 41.803 42.059 -0.016 0.000 0.903 99 L HN 0.312 nan 8.230 nan 0.000 0.435 100 Y N 0.518 120.763 120.300 -0.091 0.000 2.224 100 Y HA -0.308 4.242 4.550 -0.001 0.000 0.289 100 Y C 2.588 178.327 175.900 -0.268 0.000 1.146 100 Y CA 1.727 59.770 58.100 -0.095 0.000 1.182 100 Y CB -0.019 38.433 38.460 -0.013 0.000 0.983 100 Y HN 0.101 nan 8.280 nan 0.000 0.524 101 K N -0.013 120.210 120.400 -0.296 0.000 2.001 101 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 101 K C 1.151 177.673 176.600 -0.130 0.000 1.048 101 K CA 0.855 56.924 56.287 -0.363 0.000 0.932 101 K CB -0.205 32.090 32.500 -0.343 0.000 0.715 101 K HN -0.037 nan 8.250 nan 0.000 0.437 102 K N 0.000 120.346 120.400 -0.091 0.000 2.780 102 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 102 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 102 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543