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 3ogy_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.300 176.300 0.000 0.000 0.893 8 R CA 0.000 56.100 56.100 0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 9 N N 3.212 121.913 118.700 0.002 0.000 2.146 9 N HA -0.012 4.728 4.740 0.000 0.000 0.215 9 N C -0.359 175.152 175.510 0.003 0.000 1.313 9 N CA 0.611 53.662 53.050 0.003 0.000 0.877 9 N CB 0.896 39.387 38.487 0.006 0.000 1.076 9 N HN 0.177 nan 8.380 nan 0.000 0.437 10 L N 0.170 121.395 121.223 0.004 0.000 2.338 10 L HA 0.076 4.416 4.340 0.000 0.000 0.264 10 L C -0.043 176.831 176.870 0.006 0.000 1.502 10 L CA -0.035 54.807 54.840 0.004 0.000 0.751 10 L CB -0.209 41.850 42.059 0.000 0.000 0.926 10 L HN 0.622 nan 8.230 nan 0.000 0.528 11 S N 0.502 116.208 115.700 0.010 0.000 3.138 11 S HA -0.298 4.172 4.470 0.000 0.000 0.352 11 S C 1.654 176.264 174.600 0.016 0.000 0.665 11 S CA 1.142 59.351 58.200 0.014 0.000 1.267 11 S CB -0.658 62.549 63.200 0.012 0.000 0.742 11 S HN 0.734 nan 8.310 nan 0.000 0.361 12 A N -0.287 122.542 122.820 0.016 0.000 2.238 12 A HA 0.338 4.658 4.320 0.000 0.000 0.210 12 A C 1.674 179.280 177.584 0.036 0.000 1.179 12 A CA 0.155 52.203 52.037 0.019 0.000 0.827 12 A CB -0.138 18.867 19.000 0.008 0.000 0.856 12 A HN 0.440 nan 8.150 nan 0.000 0.488 13 L N 0.429 121.676 121.223 0.041 0.000 2.127 13 L HA -0.196 4.144 4.340 0.000 0.000 0.211 13 L C 2.290 179.214 176.870 0.090 0.000 1.089 13 L CA 2.190 57.077 54.840 0.078 0.000 0.757 13 L CB -0.741 41.357 42.059 0.065 0.000 0.899 13 L HN 0.533 nan 8.230 nan 0.000 0.434 14 K N -0.419 120.013 120.400 0.053 0.000 2.152 14 K HA -0.192 4.128 4.320 0.000 0.000 0.206 14 K C 2.331 178.960 176.600 0.048 0.000 1.048 14 K CA 1.123 57.433 56.287 0.040 0.000 0.933 14 K CB -0.045 32.469 32.500 0.025 0.000 0.721 14 K HN 0.041 nan 8.250 nan 0.000 0.447 15 R N 0.050 120.585 120.500 0.059 0.000 2.115 15 R HA -0.110 4.230 4.340 0.000 0.000 0.230 15 R C 2.223 178.586 176.300 0.105 0.000 1.111 15 R CA 1.602 57.739 56.100 0.062 0.000 0.976 15 R CB -0.770 29.559 30.300 0.049 0.000 0.870 15 R HN 0.594 nan 8.270 nan 0.000 0.445 16 H N 0.391 119.463 119.070 0.003 0.000 2.261 16 H HA -0.037 4.519 4.556 0.000 0.000 0.301 16 H C 2.004 177.333 175.328 0.002 0.000 1.067 16 H CA 1.423 57.472 56.048 0.002 0.000 1.297 16 H CB 0.257 30.020 29.762 0.002 0.000 1.377 16 H HN 0.031 nan 8.280 nan 0.000 0.492 17 R N 0.222 120.704 120.500 -0.030 0.000 2.159 17 R HA -0.254 4.086 4.340 0.000 0.000 0.249 17 R C 2.677 178.932 176.300 -0.075 0.000 1.136 17 R CA 2.474 58.516 56.100 -0.097 0.000 0.951 17 R CB -0.229 30.053 30.300 -0.030 0.000 0.876 17 R HN 0.605 nan 8.270 nan 0.000 0.440 18 Q N -0.552 119.235 119.800 -0.023 0.000 2.020 18 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 18 Q C 2.224 178.213 176.000 -0.019 0.000 0.982 18 Q CA 1.682 57.477 55.803 -0.013 0.000 0.838 18 Q CB -0.275 28.467 28.738 0.007 0.000 0.899 18 Q HN 0.290 nan 8.270 nan 0.000 0.423 19 S N 0.792 116.490 115.700 -0.004 0.000 2.393 19 S HA -0.231 4.239 4.470 0.000 0.000 0.234 19 S C 1.910 176.490 174.600 -0.032 0.000 1.064 19 S CA 1.465 59.669 58.200 0.006 0.000 1.088 19 S CB -0.368 62.873 63.200 0.069 0.000 0.939 19 S HN 0.330 nan 8.310 nan 0.000 0.448 20 L N 0.747 121.914 121.223 -0.095 0.000 2.005 20 L HA -0.090 4.250 4.340 0.000 0.000 0.207 20 L C 2.834 179.668 176.870 -0.059 0.000 1.072 20 L CA 1.680 56.460 54.840 -0.100 0.000 0.744 20 L CB -0.725 41.231 42.059 -0.171 0.000 0.895 20 L HN 0.300 nan 8.230 nan 0.000 0.433 21 K N 0.271 120.639 120.400 -0.054 0.000 2.059 21 K HA -0.235 4.085 4.320 0.000 0.000 0.212 21 K C 2.256 178.843 176.600 -0.022 0.000 1.050 21 K CA 1.764 58.031 56.287 -0.034 0.000 0.927 21 K CB -0.261 32.222 32.500 -0.027 0.000 0.714 21 K HN 0.350 nan 8.250 nan 0.000 0.447 22 R N 0.420 120.910 120.500 -0.017 0.000 2.061 22 R HA -0.115 4.225 4.340 0.000 0.000 0.230 22 R C 2.544 178.839 176.300 -0.008 0.000 1.140 22 R CA 1.349 57.444 56.100 -0.008 0.000 0.940 22 R CB -0.508 29.793 30.300 0.000 0.000 0.839 22 R HN 0.223 nan 8.270 nan 0.000 0.429 23 R N 1.329 121.823 120.500 -0.009 0.000 2.113 23 R HA -0.193 4.147 4.340 0.000 0.000 0.244 23 R C 2.336 178.631 176.300 -0.009 0.000 1.142 23 R CA 1.658 57.755 56.100 -0.006 0.000 0.953 23 R CB -0.519 29.777 30.300 -0.006 0.000 0.860 23 R HN 0.233 nan 8.270 nan 0.000 0.438 24 L N 1.282 122.496 121.223 -0.015 0.000 1.978 24 L HA -0.271 4.069 4.340 0.000 0.000 0.218 24 L C 2.394 179.257 176.870 -0.012 0.000 1.075 24 L CA 2.146 56.977 54.840 -0.014 0.000 0.767 24 L CB -1.020 41.028 42.059 -0.019 0.000 0.890 24 L HN 0.378 nan 8.230 nan 0.000 0.434 25 R N 0.218 120.711 120.500 -0.012 0.000 2.122 25 R HA -0.238 4.102 4.340 0.000 0.000 0.236 25 R C 2.050 178.344 176.300 -0.011 0.000 1.129 25 R CA 2.518 58.612 56.100 -0.011 0.000 0.925 25 R CB -0.441 29.853 30.300 -0.010 0.000 0.850 25 R HN 0.767 nan 8.270 nan 0.000 0.431 26 N N -0.059 118.636 118.700 -0.010 0.000 2.331 26 N HA -0.159 4.581 4.740 0.000 0.000 0.180 26 N C 1.638 177.142 175.510 -0.010 0.000 1.019 26 N CA 0.412 53.456 53.050 -0.011 0.000 0.881 26 N CB -0.133 38.349 38.487 -0.009 0.000 0.972 26 N HN 0.031 nan 8.380 nan 0.000 0.435 27 K N 1.961 122.357 120.400 -0.007 0.000 2.001 27 K HA -0.071 4.249 4.320 0.000 0.000 0.214 27 K C 2.152 178.747 176.600 -0.008 0.000 1.050 27 K CA 1.790 58.073 56.287 -0.006 0.000 0.934 27 K CB -0.811 31.686 32.500 -0.006 0.000 0.718 27 K HN 0.251 nan 8.250 nan 0.000 0.443 28 A N 2.142 124.957 122.820 -0.009 0.000 1.865 28 A HA -0.233 4.087 4.320 0.000 0.000 0.217 28 A C 2.060 179.638 177.584 -0.011 0.000 1.191 28 A CA 2.732 54.763 52.037 -0.009 0.000 0.623 28 A CB -0.598 18.396 19.000 -0.010 0.000 0.826 28 A HN 0.576 nan 8.150 nan 0.000 0.444 29 K N -0.480 119.913 120.400 -0.013 0.000 2.148 29 K HA -0.139 4.181 4.320 0.000 0.000 0.204 29 K C 1.900 178.491 176.600 -0.016 0.000 1.050 29 K CA 1.549 57.827 56.287 -0.015 0.000 0.942 29 K CB -0.190 32.298 32.500 -0.020 0.000 0.724 29 K HN 0.283 nan 8.250 nan 0.000 0.446 30 K N 2.143 122.534 120.400 -0.015 0.000 1.991 30 K HA -0.154 4.166 4.320 0.000 0.000 0.212 30 K C 2.300 178.894 176.600 -0.010 0.000 1.049 30 K CA 2.276 58.555 56.287 -0.013 0.000 0.932 30 K CB -0.406 32.088 32.500 -0.010 0.000 0.717 30 K HN 0.326 nan 8.250 nan 0.000 0.441 31 S N 0.043 115.738 115.700 -0.008 0.000 2.399 31 S HA -0.119 4.351 4.470 0.000 0.000 0.231 31 S C 2.190 176.786 174.600 -0.007 0.000 1.022 31 S CA 0.994 59.190 58.200 -0.007 0.000 0.983 31 S CB -0.643 62.554 63.200 -0.005 0.000 0.803 31 S HN 0.385 nan 8.310 nan 0.000 0.480 32 A N 2.558 125.373 122.820 -0.008 0.000 1.908 32 A HA 0.007 4.327 4.320 0.000 0.000 0.218 32 A C 2.180 179.759 177.584 -0.009 0.000 1.181 32 A CA 1.564 53.596 52.037 -0.008 0.000 0.627 32 A CB -0.754 18.241 19.000 -0.010 0.000 0.818 32 A HN 0.506 nan 8.150 nan 0.000 0.445 33 I N 0.249 120.813 120.570 -0.010 0.000 2.194 33 I HA -0.274 3.896 4.170 0.000 0.000 0.246 33 I C 2.208 178.320 176.117 -0.008 0.000 1.093 33 I CA 1.798 63.092 61.300 -0.010 0.000 1.355 33 I CB -1.482 36.511 38.000 -0.012 0.000 1.046 33 I HN 0.384 nan 8.210 nan 0.000 0.413 34 K N 0.678 121.074 120.400 -0.007 0.000 1.985 34 K HA -0.160 4.160 4.320 0.000 0.000 0.210 34 K C 2.139 178.736 176.600 -0.004 0.000 1.047 34 K CA 2.360 58.644 56.287 -0.005 0.000 0.932 34 K CB -0.689 31.808 32.500 -0.004 0.000 0.716 34 K HN 0.489 nan 8.250 nan 0.000 0.439 35 T N 1.562 116.113 114.554 -0.005 0.000 2.635 35 T HA -0.188 4.162 4.350 0.000 0.000 0.267 35 T C 1.931 176.628 174.700 -0.004 0.000 1.040 35 T CA 1.092 63.190 62.100 -0.004 0.000 1.156 35 T CB -0.503 68.362 68.868 -0.004 0.000 0.863 35 T HN -0.051 nan 8.240 nan 0.000 0.430 36 L N 1.454 122.674 121.223 -0.005 0.000 1.970 36 L HA -0.098 4.242 4.340 0.000 0.000 0.212 36 L C 3.077 179.945 176.870 -0.004 0.000 1.071 36 L CA 1.994 56.831 54.840 -0.005 0.000 0.751 36 L CB -1.778 40.277 42.059 -0.006 0.000 0.889 36 L HN 0.374 nan 8.230 nan 0.000 0.432 37 S N -0.349 115.349 115.700 -0.005 0.000 2.381 37 S HA -0.281 4.189 4.470 0.000 0.000 0.230 37 S C 1.942 176.540 174.600 -0.003 0.000 1.052 37 S CA 1.706 59.903 58.200 -0.004 0.000 1.068 37 S CB -0.177 63.021 63.200 -0.004 0.000 0.918 37 S HN 0.373 nan 8.310 nan 0.000 0.448 38 K N 0.791 121.189 120.400 -0.003 0.000 1.985 38 K HA -0.066 4.254 4.320 0.000 0.000 0.210 38 K C 2.315 178.913 176.600 -0.002 0.000 1.047 38 K CA 1.144 57.430 56.287 -0.002 0.000 0.932 38 K CB -0.245 32.253 32.500 -0.002 0.000 0.716 38 K HN 0.167 nan 8.250 nan 0.000 0.439 39 K N 0.499 120.898 120.400 -0.003 0.000 2.163 39 K HA -0.271 4.049 4.320 0.000 0.000 0.210 39 K C 1.970 178.569 176.600 -0.002 0.000 1.048 39 K CA 1.557 57.843 56.287 -0.002 0.000 0.928 39 K CB -0.153 32.345 32.500 -0.003 0.000 0.716 39 K HN 0.212 nan 8.250 nan 0.000 0.459 40 A N 1.255 124.073 122.820 -0.002 0.000 1.824 40 A HA -0.190 4.130 4.320 0.000 0.000 0.215 40 A C 2.055 179.638 177.584 -0.002 0.000 1.209 40 A CA 1.971 54.006 52.037 -0.002 0.000 0.614 40 A CB -0.837 18.161 19.000 -0.002 0.000 0.852 40 A HN 0.302 nan 8.150 nan 0.000 0.447 41 I N -0.418 120.151 120.570 -0.002 0.000 2.145 41 I HA -0.363 3.807 4.170 0.000 0.000 0.244 41 I C 2.672 178.788 176.117 -0.001 0.000 1.075 41 I CA 2.081 63.380 61.300 -0.001 0.000 1.332 41 I CB -0.651 37.349 38.000 -0.001 0.000 1.033 41 I HN 0.467 nan 8.210 nan 0.000 0.410 42 Q N 1.443 121.242 119.800 -0.001 0.000 2.096 42 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 42 Q C 2.109 178.108 176.000 -0.001 0.000 0.993 42 Q CA 2.003 57.805 55.803 -0.001 0.000 0.862 42 Q CB -0.517 28.220 28.738 -0.001 0.000 0.915 42 Q HN 0.577 nan 8.270 nan 0.000 0.416 43 L N -0.580 120.642 121.223 -0.001 0.000 2.093 43 L HA -0.108 4.232 4.340 0.000 0.000 0.208 43 L C 2.372 179.242 176.870 -0.001 0.000 1.085 43 L CA 0.857 55.696 54.840 -0.001 0.000 0.755 43 L CB -0.745 41.314 42.059 -0.001 0.000 0.904 43 L HN 0.342 nan 8.230 nan 0.000 0.435 44 A N -0.461 122.358 122.820 -0.001 0.000 1.865 44 A HA -0.287 4.033 4.320 0.000 0.000 0.217 44 A C 2.267 179.850 177.584 -0.001 0.000 1.191 44 A CA 1.875 53.911 52.037 -0.001 0.000 0.623 44 A CB -0.690 18.309 19.000 -0.001 0.000 0.826 44 A HN 0.448 nan 8.150 nan 0.000 0.444 45 Q N -0.191 119.608 119.800 -0.001 0.000 2.226 45 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 45 Q C 1.728 177.728 176.000 -0.001 0.000 0.975 45 Q CA 1.800 57.603 55.803 -0.001 0.000 0.866 45 Q CB -0.192 28.546 28.738 -0.001 0.000 0.915 45 Q HN 0.808 nan 8.270 nan 0.000 0.440 46 E N -0.936 119.264 120.200 -0.001 0.000 2.515 46 E HA -0.066 4.284 4.350 0.000 0.000 0.201 46 E C 0.673 177.273 176.600 -0.001 0.000 1.071 46 E CA 0.546 56.946 56.400 -0.001 0.000 0.880 46 E CB -0.236 29.464 29.700 -0.001 0.000 0.828 46 E HN 0.629 nan 8.360 nan 0.000 0.540 47 G N 1.237 110.037 108.800 -0.001 0.000 2.162 47 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 47 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 47 G C 0.312 175.212 174.900 -0.001 0.000 0.976 47 G CA 0.629 45.729 45.100 -0.001 0.000 0.655 47 G HN 0.154 nan 8.290 nan 0.000 0.533 48 K N -0.227 120.173 120.400 -0.001 0.000 2.462 48 K HA 0.752 5.072 4.320 0.000 0.000 0.257 48 K C 1.236 177.836 176.600 -0.001 0.000 1.062 48 K CA 0.368 56.654 56.287 -0.001 0.000 0.923 48 K CB 0.318 32.817 32.500 -0.001 0.000 1.210 48 K HN 0.738 nan 8.250 nan 0.000 0.502 49 A N 0.081 122.900 122.820 -0.001 0.000 1.758 49 A HA -0.016 4.304 4.320 0.000 0.000 0.172 49 A C 1.852 179.435 177.584 -0.001 0.000 1.924 49 A CA 0.519 52.556 52.037 -0.001 0.000 1.449 49 A CB -0.568 18.432 19.000 -0.001 0.000 1.075 49 A HN 0.721 nan 8.150 nan 0.000 0.777 50 E N 1.024 121.223 120.200 -0.001 0.000 2.097 50 E HA -0.264 4.085 4.350 0.000 0.000 0.196 50 E C 1.430 178.029 176.600 -0.001 0.000 1.000 50 E CA 1.695 58.094 56.400 -0.001 0.000 0.804 50 E CB -0.559 29.140 29.700 -0.001 0.000 0.740 50 E HN 0.730 nan 8.360 nan 0.000 0.454 51 E N 1.459 121.658 120.200 -0.001 0.000 2.023 51 E HA -0.215 4.135 4.350 0.000 0.000 0.196 51 E C 2.372 178.971 176.600 -0.002 0.000 1.003 51 E CA 1.107 57.506 56.400 -0.001 0.000 0.809 51 E CB -0.364 29.335 29.700 -0.001 0.000 0.755 51 E HN 0.421 nan 8.360 nan 0.000 0.449 52 A N 1.416 124.235 122.820 -0.001 0.000 1.940 52 A HA -0.233 4.087 4.320 0.000 0.000 0.221 52 A C 2.265 179.849 177.584 -0.002 0.000 1.190 52 A CA 1.692 53.728 52.037 -0.001 0.000 0.647 52 A CB -0.784 18.215 19.000 -0.001 0.000 0.821 52 A HN 0.154 nan 8.150 nan 0.000 0.457 53 L N -1.440 119.782 121.223 -0.001 0.000 2.102 53 L HA -0.057 4.283 4.340 0.000 0.000 0.202 53 L C 2.455 179.324 176.870 -0.002 0.000 1.076 53 L CA 1.408 56.247 54.840 -0.002 0.000 0.761 53 L CB -0.551 41.508 42.059 -0.001 0.000 0.921 53 L HN 0.373 nan 8.230 nan 0.000 0.444 54 K N 0.679 121.078 120.400 -0.002 0.000 2.071 54 K HA -0.274 4.046 4.320 0.000 0.000 0.217 54 K C 2.095 178.693 176.600 -0.003 0.000 1.054 54 K CA 1.930 58.216 56.287 -0.002 0.000 0.937 54 K CB -0.074 32.425 32.500 -0.002 0.000 0.719 54 K HN 0.125 nan 8.250 nan 0.000 0.454 55 I N 1.054 121.622 120.570 -0.003 0.000 2.090 55 I HA -0.327 3.843 4.170 0.000 0.000 0.236 55 I C 2.581 178.696 176.117 -0.003 0.000 1.064 55 I CA 1.371 62.670 61.300 -0.003 0.000 1.324 55 I CB -1.282 36.717 38.000 -0.003 0.000 1.044 55 I HN 0.432 nan 8.210 nan 0.000 0.399 56 M N 0.064 119.663 119.600 -0.003 0.000 2.240 56 M HA -0.368 4.112 4.480 0.000 0.000 0.250 56 M C 2.499 178.797 176.300 -0.003 0.000 1.075 56 M CA 2.224 57.522 55.300 -0.003 0.000 1.072 56 M CB -0.620 31.978 32.600 -0.002 0.000 1.305 56 M HN 0.201 nan 8.290 nan 0.000 0.414 57 R N 0.069 120.567 120.500 -0.003 0.000 2.088 57 R HA -0.228 4.112 4.340 0.000 0.000 0.232 57 R C 2.073 178.370 176.300 -0.004 0.000 1.136 57 R CA 2.433 58.531 56.100 -0.003 0.000 0.926 57 R CB -0.417 29.882 30.300 -0.003 0.000 0.837 57 R HN 0.135 nan 8.270 nan 0.000 0.429 58 K N 0.285 120.682 120.400 -0.004 0.000 2.362 58 K HA -0.108 4.212 4.320 0.000 0.000 0.202 58 K C 1.397 177.994 176.600 -0.006 0.000 1.045 58 K CA 1.639 57.923 56.287 -0.005 0.000 0.936 58 K CB -0.266 32.232 32.500 -0.005 0.000 0.747 58 K HN 0.341 nan 8.250 nan 0.000 0.467 59 A N 0.670 123.486 122.820 -0.006 0.000 1.835 59 A HA -0.119 4.201 4.320 0.000 0.000 0.213 59 A C 2.144 179.723 177.584 -0.008 0.000 1.210 59 A CA 1.395 53.428 52.037 -0.007 0.000 0.605 59 A CB -0.887 18.109 19.000 -0.006 0.000 0.860 59 A HN 0.544 nan 8.150 nan 0.000 0.447 60 E N -0.036 120.160 120.200 -0.007 0.000 2.086 60 E HA -0.280 4.070 4.350 0.000 0.000 0.205 60 E C 2.197 178.792 176.600 -0.009 0.000 1.027 60 E CA 1.941 58.337 56.400 -0.007 0.000 0.830 60 E CB -0.287 29.410 29.700 -0.005 0.000 0.751 60 E HN 0.513 nan 8.360 nan 0.000 0.456 61 S N 0.029 115.724 115.700 -0.008 0.000 2.359 61 S HA -0.198 4.272 4.470 0.000 0.000 0.223 61 S C 2.116 176.708 174.600 -0.013 0.000 1.039 61 S CA 1.506 59.701 58.200 -0.010 0.000 1.042 61 S CB -0.473 62.723 63.200 -0.008 0.000 0.915 61 S HN 0.423 nan 8.310 nan 0.000 0.439 62 L N 0.791 122.006 121.223 -0.013 0.000 2.013 62 L HA -0.151 4.189 4.340 0.000 0.000 0.212 62 L C 2.390 179.248 176.870 -0.021 0.000 1.073 62 L CA 1.705 56.536 54.840 -0.016 0.000 0.753 62 L CB -0.494 41.557 42.059 -0.013 0.000 0.890 62 L HN 0.447 nan 8.230 nan 0.000 0.432 63 I N -0.310 120.248 120.570 -0.019 0.000 2.052 63 I HA -0.403 3.767 4.170 0.000 0.000 0.235 63 I C 2.146 178.243 176.117 -0.033 0.000 1.046 63 I CA 1.776 63.062 61.300 -0.024 0.000 1.308 63 I CB -0.606 37.383 38.000 -0.018 0.000 1.031 63 I HN 0.331 nan 8.210 nan 0.000 0.395 64 D N 0.903 121.287 120.400 -0.027 0.000 2.228 64 D HA -0.188 4.452 4.640 0.000 0.000 0.203 64 D C 2.087 178.361 176.300 -0.042 0.000 0.988 64 D CA 1.241 55.224 54.000 -0.030 0.000 0.864 64 D CB -0.128 40.662 40.800 -0.017 0.000 0.928 64 D HN 0.456 nan 8.370 nan 0.000 0.469 65 K N 0.386 120.763 120.400 -0.038 0.000 2.155 65 K HA 0.012 4.332 4.320 0.000 0.000 0.203 65 K C 2.094 178.656 176.600 -0.063 0.000 1.052 65 K CA 0.797 57.059 56.287 -0.041 0.000 0.948 65 K CB 0.101 32.584 32.500 -0.029 0.000 0.728 65 K HN 0.003 nan 8.250 nan 0.000 0.448 66 A N 1.640 124.417 122.820 -0.071 0.000 1.968 66 A HA 0.026 4.346 4.320 0.000 0.000 0.217 66 A C 2.349 179.828 177.584 -0.175 0.000 1.169 66 A CA 1.343 53.324 52.037 -0.094 0.000 0.638 66 A CB -0.424 18.534 19.000 -0.071 0.000 0.812 66 A HN 0.283 nan 8.150 nan 0.000 0.446 67 A N 0.112 122.822 122.820 -0.183 0.000 2.070 67 A HA -0.129 4.191 4.320 0.000 0.000 0.220 67 A C 2.032 179.334 177.584 -0.470 0.000 1.159 67 A CA 1.621 53.472 52.037 -0.310 0.000 0.656 67 A CB -0.341 18.578 19.000 -0.136 0.000 0.800 67 A HN 0.565 nan 8.150 nan 0.000 0.453 68 K N -0.293 119.971 120.400 -0.226 0.000 2.062 68 K HA 0.010 4.330 4.320 0.000 0.000 0.205 68 K C 1.529 178.070 176.600 -0.099 0.000 1.051 68 K CA 0.765 56.990 56.287 -0.104 0.000 0.941 68 K CB -0.294 32.181 32.500 -0.040 0.000 0.719 68 K HN 0.438 nan 8.250 nan 0.000 0.440 69 G N 0.206 108.922 108.800 -0.141 0.000 2.504 69 G HA2 0.004 3.964 3.960 0.000 0.000 0.257 69 G HA3 0.004 3.964 3.960 0.000 0.000 0.257 69 G C 0.204 175.090 174.900 -0.023 0.000 1.451 69 G CA -0.495 44.575 45.100 -0.050 0.000 1.059 69 G HN 0.050 nan 8.290 nan 0.000 0.550 70 S N -0.813 114.909 115.700 0.037 0.000 2.679 70 S HA 0.149 4.619 4.470 0.000 0.000 0.233 70 S C 1.600 176.230 174.600 0.050 0.000 0.951 70 S CA 0.096 58.355 58.200 0.098 0.000 0.973 70 S CB 0.083 63.327 63.200 0.073 0.000 0.778 70 S HN 0.507 nan 8.310 nan 0.000 0.477 71 T N 1.990 116.526 114.554 -0.031 0.000 3.065 71 T HA 0.332 4.682 4.350 0.000 0.000 0.234 71 T C 0.686 175.368 174.700 -0.031 0.000 1.017 71 T CA 0.472 62.552 62.100 -0.033 0.000 1.292 71 T CB 0.043 68.879 68.868 -0.054 0.000 1.005 71 T HN 0.177 nan 8.240 nan 0.000 0.423 72 L N -0.392 120.773 121.223 -0.096 0.000 2.421 72 L HA 0.563 4.903 4.340 0.000 0.000 0.267 72 L C 0.409 177.207 176.870 -0.120 0.000 1.036 72 L CA -0.958 53.845 54.840 -0.062 0.000 0.829 72 L CB 0.987 43.008 42.059 -0.063 0.000 1.437 72 L HN 0.385 nan 8.230 nan 0.000 0.488 73 H N -1.414 117.656 119.070 0.001 0.000 3.786 73 H HA 0.158 4.714 4.556 0.000 0.000 0.330 73 H C -0.467 174.861 175.328 0.001 0.000 1.504 73 H CA -0.471 55.577 56.048 0.001 0.000 1.188 73 H CB 0.412 30.175 29.762 0.001 0.000 1.647 73 H HN 0.420 nan 8.280 nan 0.000 0.861 74 K N 0.698 121.225 120.400 0.212 0.000 2.363 74 K HA -0.284 4.036 4.320 0.000 0.000 0.105 74 K C 0.723 177.362 176.600 0.064 0.000 1.284 74 K CA 1.667 58.008 56.287 0.091 0.000 0.668 74 K CB -1.331 31.204 32.500 0.059 0.000 0.473 74 K HN 0.666 nan 8.250 nan 0.000 1.047 75 N N 1.890 120.614 118.700 0.041 0.000 2.571 75 N HA 0.022 4.762 4.740 0.000 0.000 0.189 75 N C 1.550 177.076 175.510 0.026 0.000 1.154 75 N CA 0.620 53.687 53.050 0.028 0.000 0.907 75 N CB -0.065 38.434 38.487 0.020 0.000 0.977 75 N HN 0.515 nan 8.380 nan 0.000 0.449 76 A N 2.151 124.992 122.820 0.035 0.000 1.823 76 A HA -0.037 4.283 4.320 0.000 0.000 0.214 76 A C 2.474 180.064 177.584 0.010 0.000 1.227 76 A CA 1.743 53.795 52.037 0.024 0.000 0.616 76 A CB -1.207 17.812 19.000 0.031 0.000 0.874 76 A HN 0.266 nan 8.150 nan 0.000 0.455 77 A N -0.397 122.425 122.820 0.002 0.000 1.896 77 A HA -0.077 4.243 4.320 0.000 0.000 0.220 77 A C 2.574 180.158 177.584 0.000 0.000 1.206 77 A CA 3.487 55.519 52.037 -0.008 0.000 0.647 77 A CB -1.502 17.488 19.000 -0.018 0.000 0.828 77 A HN 1.524 nan 8.150 nan 0.000 0.455 78 A N -0.602 122.223 122.820 0.008 0.000 1.870 78 A HA -0.331 3.989 4.320 0.000 0.000 0.219 78 A C 2.256 179.843 177.584 0.006 0.000 1.224 78 A CA 2.637 54.679 52.037 0.009 0.000 0.650 78 A CB -0.775 18.234 19.000 0.014 0.000 0.836 78 A HN 0.606 nan 8.150 nan 0.000 0.454 79 R N -0.949 119.556 120.500 0.008 0.000 2.103 79 R HA -0.190 4.150 4.340 0.000 0.000 0.242 79 R C 2.474 178.776 176.300 0.003 0.000 1.142 79 R CA 1.694 57.797 56.100 0.006 0.000 0.960 79 R CB -0.224 30.080 30.300 0.008 0.000 0.858 79 R HN 0.512 nan 8.270 nan 0.000 0.439 80 R N 0.665 121.166 120.500 0.001 0.000 2.091 80 R HA -0.167 4.173 4.340 0.000 0.000 0.238 80 R C 2.127 178.427 176.300 -0.001 0.000 1.136 80 R CA 1.764 57.864 56.100 -0.001 0.000 0.959 80 R CB -0.341 29.956 30.300 -0.004 0.000 0.856 80 R HN 0.310 nan 8.270 nan 0.000 0.437 81 K N 0.740 121.139 120.400 -0.001 0.000 1.991 81 K HA -0.064 4.256 4.320 0.000 0.000 0.207 81 K C 2.204 178.805 176.600 0.001 0.000 1.045 81 K CA 1.670 57.957 56.287 -0.001 0.000 0.937 81 K CB -0.305 32.194 32.500 -0.000 0.000 0.720 81 K HN 0.193 nan 8.250 nan 0.000 0.438 82 S N 1.070 116.771 115.700 0.002 0.000 2.462 82 S HA -0.172 4.298 4.470 0.000 0.000 0.243 82 S C 1.715 176.316 174.600 0.002 0.000 1.003 82 S CA 1.115 59.316 58.200 0.002 0.000 0.970 82 S CB -0.289 62.913 63.200 0.004 0.000 0.762 82 S HN 0.242 nan 8.310 nan 0.000 0.510 83 R N -0.767 119.734 120.500 0.001 0.000 2.316 83 R HA 0.376 4.716 4.340 0.000 0.000 0.201 83 R C 1.934 178.234 176.300 0.000 0.000 0.888 83 R CA -0.103 55.998 56.100 0.001 0.000 1.041 83 R CB -0.171 30.130 30.300 0.001 0.000 1.115 83 R HN 0.285 nan 8.270 nan 0.000 0.559 84 L N 1.937 123.160 121.223 -0.000 0.000 1.995 84 L HA -0.043 4.297 4.340 0.000 0.000 0.206 84 L C 2.251 179.120 176.870 -0.001 0.000 1.098 84 L CA 1.909 56.748 54.840 -0.001 0.000 0.762 84 L CB -0.819 41.239 42.059 -0.002 0.000 0.900 84 L HN 0.139 nan 8.230 nan 0.000 0.441 85 M N -0.720 118.879 119.600 -0.001 0.000 2.149 85 M HA -0.232 4.248 4.480 0.000 0.000 0.261 85 M C 2.230 178.530 176.300 -0.000 0.000 1.064 85 M CA 1.962 57.262 55.300 -0.000 0.000 1.102 85 M CB -1.102 31.498 32.600 -0.000 0.000 1.369 85 M HN 0.234 nan 8.290 nan 0.000 0.408 86 R N 1.156 121.656 120.500 0.000 0.000 2.170 86 R HA -0.208 4.132 4.340 0.000 0.000 0.242 86 R C 1.993 178.293 176.300 0.000 0.000 1.145 86 R CA 2.131 58.232 56.100 0.001 0.000 0.984 86 R CB -0.094 30.206 30.300 0.001 0.000 0.869 86 R HN 0.401 nan 8.270 nan 0.000 0.455 87 K N -0.412 119.988 120.400 0.000 0.000 2.168 87 K HA 0.039 4.359 4.320 0.000 0.000 0.201 87 K C 1.841 178.441 176.600 -0.000 0.000 1.049 87 K CA 0.965 57.252 56.287 0.000 0.000 0.974 87 K CB -0.019 32.481 32.500 -0.000 0.000 0.792 87 K HN 0.004 nan 8.250 nan 0.000 0.463 88 V N 1.698 121.611 119.914 -0.000 0.000 2.231 88 V HA -0.307 3.813 4.120 0.000 0.000 0.248 88 V C 2.540 178.633 176.094 -0.000 0.000 1.054 88 V CA 2.442 64.742 62.300 -0.001 0.000 1.015 88 V CB -0.636 31.187 31.823 -0.001 0.000 0.638 88 V HN 0.398 nan 8.190 nan 0.000 0.444 89 R N -0.186 120.314 120.500 -0.000 0.000 2.103 89 R HA -0.218 4.122 4.340 0.000 0.000 0.242 89 R C 2.332 178.632 176.300 -0.000 0.000 1.142 89 R CA 1.909 58.009 56.100 -0.000 0.000 0.960 89 R CB -0.280 30.020 30.300 0.000 0.000 0.858 89 R HN 0.603 nan 8.270 nan 0.000 0.439 90 Q N -0.324 119.476 119.800 0.000 0.000 2.500 90 Q HA -0.089 4.251 4.340 0.000 0.000 0.213 90 Q C 1.621 177.621 176.000 0.000 0.000 0.974 90 Q CA 0.749 56.552 55.803 0.000 0.000 0.918 90 Q CB 0.275 29.013 28.738 0.000 0.000 0.980 90 Q HN 0.432 nan 8.270 nan 0.000 0.505 91 L N -1.108 120.115 121.223 -0.000 0.000 2.547 91 L HA 0.047 4.387 4.340 0.000 0.000 0.218 91 L C 1.668 178.538 176.870 -0.000 0.000 1.048 91 L CA 0.119 54.959 54.840 -0.000 0.000 0.859 91 L CB 0.233 42.292 42.059 -0.000 0.000 1.128 91 L HN 0.126 nan 8.230 nan 0.000 0.483 92 L N 0.940 122.163 121.223 -0.000 0.000 2.622 92 L HA -0.091 4.249 4.340 0.000 0.000 0.233 92 L C 2.254 179.124 176.870 -0.000 0.000 1.156 92 L CA 0.390 55.230 54.840 -0.000 0.000 0.866 92 L CB -0.400 41.659 42.059 -0.000 0.000 0.980 92 L HN 0.377 nan 8.230 nan 0.000 0.448 93 E N 1.652 121.852 120.200 -0.000 0.000 2.516 93 E HA -0.120 4.230 4.350 0.000 0.000 0.199 93 E C 0.922 177.522 176.600 -0.000 0.000 1.069 93 E CA 0.553 56.953 56.400 -0.000 0.000 0.876 93 E CB 0.115 29.815 29.700 0.000 0.000 0.843 93 E HN 0.296 nan 8.360 nan 0.000 0.530 94 A N 0.718 123.538 122.820 -0.000 0.000 3.074 94 A HA 0.596 4.916 4.320 0.000 0.000 0.251 94 A C 1.226 178.810 177.584 -0.000 0.000 1.695 94 A CA 0.686 52.723 52.037 -0.000 0.000 1.343 94 A CB -0.926 18.074 19.000 -0.000 0.000 1.078 94 A HN 0.605 nan 8.150 nan 0.000 0.644 95 A N -0.302 122.518 122.820 -0.000 0.000 1.282 95 A HA -0.206 4.114 4.320 0.000 0.000 0.220 95 A C 2.717 180.301 177.584 -0.000 0.000 0.471 95 A CA 1.946 53.983 52.037 -0.000 0.000 1.097 95 A CB -2.131 16.869 19.000 -0.000 0.000 1.470 95 A HN 2.291 nan 8.150 nan 0.000 0.723 96 G N 0.381 109.181 108.800 -0.000 0.000 2.985 96 G HA2 0.185 4.145 3.960 0.000 0.000 0.304 96 G HA3 0.185 4.145 3.960 0.000 0.000 0.304 96 G C 1.199 176.099 174.900 -0.000 0.000 1.164 96 G CA 3.253 48.353 45.100 -0.000 0.000 0.988 96 G HN 3.082 nan 8.290 nan 0.000 0.737 97 A N -1.836 120.984 122.820 -0.000 0.000 2.434 97 A HA 0.179 4.499 4.320 0.000 0.000 0.686 97 A C -1.431 176.152 177.584 -0.000 0.000 0.139 97 A CA 0.621 52.658 52.037 -0.000 0.000 0.029 97 A CB -1.127 17.873 19.000 -0.000 0.000 3.971 97 A HN 0.622 nan 8.150 nan 0.000 0.548 98 P HA 0.126 nan 4.420 nan 0.000 0.251 98 P C 1.189 178.489 177.300 -0.000 0.000 1.624 98 P CA 0.167 63.267 63.100 -0.000 0.000 0.907 98 P CB -0.241 31.458 31.700 -0.000 0.000 1.867 99 L N -1.274 119.949 121.223 -0.000 0.000 2.189 99 L HA -0.152 4.188 4.340 0.000 0.000 0.214 99 L C 0.857 177.726 176.870 -0.000 0.000 1.097 99 L CA 1.122 55.962 54.840 -0.000 0.000 0.764 99 L CB -0.366 41.693 42.059 -0.000 0.000 0.900 99 L HN 0.135 nan 8.230 nan 0.000 0.436 100 I N 0.109 120.679 120.570 -0.001 0.000 2.330 100 I HA 0.199 4.369 4.170 0.000 0.000 0.286 100 I C 0.974 177.090 176.117 -0.001 0.000 1.025 100 I CA -0.271 61.029 61.300 -0.001 0.000 1.197 100 I CB 1.082 39.081 38.000 -0.001 0.000 1.358 100 I HN -0.126 nan 8.210 nan 0.000 0.467 101 G N 5.398 114.198 108.800 -0.001 0.000 2.477 101 G HA2 0.233 4.193 3.960 0.000 0.000 0.290 101 G HA3 0.233 4.193 3.960 0.000 0.000 0.290 101 G C 0.537 175.437 174.900 -0.001 0.000 0.700 101 G CA 0.391 45.490 45.100 -0.001 0.000 1.304 101 G HN 0.798 nan 8.290 nan 0.000 0.289 102 G N 0.951 109.750 108.800 -0.001 0.000 2.887 102 G HA2 0.557 4.517 3.960 0.000 0.000 0.277 102 G HA3 0.557 4.517 3.960 0.000 0.000 0.277 102 G C 1.283 176.182 174.900 -0.001 0.000 1.346 102 G CA 0.101 45.201 45.100 -0.001 0.000 1.058 102 G HN 0.721 nan 8.290 nan 0.000 0.535 103 G N -0.727 108.072 108.800 -0.001 0.000 2.505 103 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 103 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 103 G C 0.961 175.860 174.900 -0.001 0.000 1.145 103 G CA 0.576 45.676 45.100 -0.001 0.000 0.761 103 G HN 0.479 nan 8.290 nan 0.000 0.571 104 L N 1.786 123.009 121.223 -0.000 0.000 2.456 104 L HA 0.354 4.694 4.340 0.000 0.000 0.272 104 L C 0.691 177.561 176.870 -0.000 0.000 1.189 104 L CA -0.417 54.423 54.840 -0.000 0.000 0.846 104 L CB 0.960 43.019 42.059 -0.000 0.000 1.111 104 L HN 0.222 nan 8.230 nan 0.000 0.475 105 S N 4.077 119.777 115.700 0.000 0.000 2.525 105 S HA 0.742 5.212 4.470 0.000 0.000 0.278 105 S C -0.004 174.597 174.600 0.000 0.000 1.234 105 S CA -0.623 57.577 58.200 0.000 0.000 1.058 105 S CB 1.605 64.805 63.200 0.001 0.000 0.983 105 S HN 0.833 nan 8.310 nan 0.000 0.495 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486