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 3a6n_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYSERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAIRNDEEL NKLLGRVTIA QGGVLPNIQA DATA SEQUENCE VLLPK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.585 177.584 0.001 0.000 1.274 14 A CA 0.000 52.038 52.037 0.001 0.000 0.836 14 A CB 0.000 19.001 19.000 0.002 0.000 0.831 15 K N 1.689 122.089 120.400 0.000 0.000 2.138 15 K HA 0.637 4.959 4.320 0.003 0.000 0.263 15 K C 0.551 177.151 176.600 0.000 0.000 0.965 15 K CA -0.120 56.168 56.287 0.000 0.000 0.868 15 K CB 1.797 34.297 32.500 -0.001 0.000 1.083 15 K HN 0.852 nan 8.250 nan 0.000 0.443 16 T N -0.474 114.082 114.554 0.002 0.000 2.899 16 T HA 0.237 4.589 4.350 0.003 0.000 0.295 16 T C 1.238 175.939 174.700 0.003 0.000 1.033 16 T CA -0.498 61.605 62.100 0.004 0.000 1.084 16 T CB 1.003 69.876 68.868 0.007 0.000 0.979 16 T HN 0.461 nan 8.240 nan 0.000 0.532 17 R N 1.283 121.783 120.500 -0.000 0.000 2.152 17 R HA -0.066 4.276 4.340 0.003 0.000 0.232 17 R C 2.650 178.955 176.300 0.007 0.000 1.117 17 R CA 1.200 57.297 56.100 -0.005 0.000 0.981 17 R CB -0.523 29.766 30.300 -0.018 0.000 0.870 17 R HN 0.667 nan 8.270 nan 0.000 0.451 18 S N 0.792 116.503 115.700 0.019 0.000 2.356 18 S HA -0.140 4.332 4.470 0.003 0.000 0.223 18 S C 2.168 176.782 174.600 0.023 0.000 1.032 18 S CA 1.740 59.959 58.200 0.032 0.000 1.005 18 S CB -0.144 63.081 63.200 0.042 0.000 0.867 18 S HN 0.494 nan 8.310 nan 0.000 0.449 19 S N 2.188 117.898 115.700 0.016 0.000 2.368 19 S HA -0.052 4.420 4.470 0.003 0.000 0.225 19 S C 1.791 176.394 174.600 0.005 0.000 1.030 19 S CA 0.667 58.874 58.200 0.011 0.000 0.999 19 S CB -0.432 62.773 63.200 0.008 0.000 0.844 19 S HN 0.373 nan 8.310 nan 0.000 0.459 20 R N 1.421 121.922 120.500 0.002 0.000 2.120 20 R HA 0.067 4.409 4.340 0.003 0.000 0.234 20 R C 2.477 178.775 176.300 -0.004 0.000 1.123 20 R CA 1.265 57.364 56.100 -0.002 0.000 0.975 20 R CB -0.583 29.713 30.300 -0.005 0.000 0.866 20 R HN 0.600 nan 8.270 nan 0.000 0.446 21 A N -0.127 122.693 122.820 -0.001 0.000 2.123 21 A HA 0.177 4.499 4.320 0.003 0.000 0.214 21 A C 1.320 178.900 177.584 -0.006 0.000 1.152 21 A CA 0.771 52.805 52.037 -0.004 0.000 0.728 21 A CB 0.040 19.042 19.000 0.004 0.000 0.814 21 A HN 0.422 nan 8.150 nan 0.000 0.464 22 G N -0.822 107.979 108.800 0.002 0.000 2.225 22 G HA2 -0.188 3.774 3.960 0.003 0.000 0.264 22 G HA3 -0.188 3.774 3.960 0.003 0.000 0.264 22 G C -0.175 174.733 174.900 0.014 0.000 1.060 22 G CA 0.506 45.608 45.100 0.004 0.000 0.833 22 G HN 0.498 nan 8.290 nan 0.000 0.498 23 L N -1.639 119.603 121.223 0.031 0.000 2.341 23 L HA 0.594 4.935 4.340 0.003 0.000 0.267 23 L C 1.186 178.111 176.870 0.092 0.000 1.009 23 L CA -1.180 53.697 54.840 0.061 0.000 0.819 23 L CB 1.711 43.813 42.059 0.071 0.000 1.323 23 L HN 0.061 nan 8.230 nan 0.000 0.425 24 Q N 0.798 120.685 119.800 0.146 0.000 2.134 24 Q HA 0.185 4.527 4.340 0.003 0.000 0.195 24 Q C -0.109 176.007 176.000 0.193 0.000 0.958 24 Q CA 0.931 56.828 55.803 0.157 0.000 0.840 24 Q CB 0.085 28.940 28.738 0.194 0.000 0.918 24 Q HN 0.378 nan 8.270 nan 0.000 0.467 25 F N 2.531 122.489 119.950 0.013 0.000 2.602 25 F HA 0.075 4.604 4.527 0.003 0.000 0.367 25 F C -1.696 174.115 175.800 0.019 0.000 1.126 25 F CA -1.926 56.084 58.000 0.018 0.000 1.321 25 F CB 0.102 39.115 39.000 0.022 0.000 1.094 25 F HN 0.089 nan 8.300 nan 0.000 0.594 26 P HA 0.031 nan 4.420 nan 0.000 0.273 26 P C 0.643 177.998 177.300 0.091 0.000 1.319 26 P CA 0.213 63.340 63.100 0.045 0.000 0.885 26 P CB 0.812 32.503 31.700 -0.014 0.000 1.015 27 V N 4.585 124.550 119.914 0.085 0.000 2.295 27 V HA -0.184 3.938 4.120 0.003 0.000 0.246 27 V C 2.779 178.927 176.094 0.089 0.000 1.049 27 V CA 2.752 65.103 62.300 0.084 0.000 1.024 27 V CB -1.506 30.346 31.823 0.048 0.000 0.648 27 V HN 0.593 nan 8.190 nan 0.000 0.447 28 G N -0.339 108.501 108.800 0.066 0.000 2.442 28 G HA2 -0.334 3.628 3.960 0.003 0.000 0.219 28 G HA3 -0.334 3.628 3.960 0.003 0.000 0.219 28 G C 1.703 176.673 174.900 0.116 0.000 1.141 28 G CA 1.109 46.259 45.100 0.084 0.000 0.763 28 G HN 0.466 nan 8.290 nan 0.000 0.554 29 R N -0.259 120.291 120.500 0.084 0.000 2.073 29 R HA 0.060 4.402 4.340 0.003 0.000 0.229 29 R C 2.560 178.918 176.300 0.096 0.000 1.120 29 R CA 1.110 57.253 56.100 0.073 0.000 0.967 29 R CB -0.466 29.857 30.300 0.038 0.000 0.862 29 R HN 0.189 nan 8.270 nan 0.000 0.436 30 V N 0.366 120.350 119.914 0.118 0.000 2.407 30 V HA -0.228 3.894 4.120 0.003 0.000 0.248 30 V C 2.083 178.264 176.094 0.144 0.000 1.055 30 V CA 2.185 64.561 62.300 0.127 0.000 1.049 30 V CB -0.673 31.236 31.823 0.143 0.000 0.662 30 V HN 0.480 nan 8.190 nan 0.000 0.455 31 H N 0.638 119.742 119.070 0.057 0.000 2.321 31 H HA -0.168 4.390 4.556 0.002 0.000 0.300 31 H C 2.475 177.839 175.328 0.059 0.000 1.087 31 H CA 2.400 58.480 56.048 0.053 0.000 1.319 31 H CB -0.147 29.642 29.762 0.045 0.000 1.379 31 H HN 0.249 nan 8.280 nan 0.000 0.501 32 R N 0.106 120.648 120.500 0.071 0.000 2.080 32 R HA -0.129 4.213 4.340 0.003 0.000 0.236 32 R C 2.400 178.705 176.300 0.008 0.000 1.137 32 R CA 1.850 57.953 56.100 0.005 0.000 0.943 32 R CB -0.453 29.875 30.300 0.046 0.000 0.846 32 R HN 0.394 nan 8.270 nan 0.000 0.431 33 L N 0.793 122.048 121.223 0.053 0.000 2.081 33 L HA -0.242 4.100 4.340 0.003 0.000 0.212 33 L C 2.535 179.496 176.870 0.153 0.000 1.080 33 L CA 1.224 56.120 54.840 0.092 0.000 0.754 33 L CB -0.415 41.705 42.059 0.102 0.000 0.893 33 L HN 0.320 nan 8.230 nan 0.000 0.433 34 L N -0.823 120.459 121.223 0.098 0.000 2.005 34 L HA -0.190 4.152 4.340 0.003 0.000 0.207 34 L C 2.904 179.863 176.870 0.148 0.000 1.072 34 L CA 1.295 56.224 54.840 0.149 0.000 0.744 34 L CB -0.438 41.630 42.059 0.015 0.000 0.895 34 L HN 0.200 nan 8.230 nan 0.000 0.433 35 R N 0.222 120.695 120.500 -0.044 0.000 2.083 35 R HA -0.159 4.183 4.340 0.003 0.000 0.237 35 R C 1.939 178.225 176.300 -0.023 0.000 1.137 35 R CA 1.204 57.266 56.100 -0.063 0.000 0.951 35 R CB -0.250 29.963 30.300 -0.144 0.000 0.851 35 R HN 0.291 nan 8.270 nan 0.000 0.434 36 K N 0.044 120.436 120.400 -0.013 0.000 2.551 36 K HA 0.015 4.336 4.320 0.003 0.000 0.192 36 K C 1.357 177.917 176.600 -0.067 0.000 1.027 36 K CA 0.461 56.731 56.287 -0.028 0.000 1.059 36 K CB 0.519 33.013 32.500 -0.011 0.000 0.831 36 K HN 0.274 nan 8.250 nan 0.000 0.508 37 G N 0.634 109.376 108.800 -0.097 0.000 3.126 37 G HA2 -0.071 3.891 3.960 0.003 0.000 0.224 37 G HA3 -0.071 3.891 3.960 0.003 0.000 0.224 37 G C -0.005 174.409 174.900 -0.809 0.000 1.142 37 G CA -0.376 44.461 45.100 -0.438 0.000 0.759 37 G HN 0.236 nan 8.290 nan 0.000 0.550 38 N N -0.701 117.755 118.700 -0.407 0.000 2.727 38 N HA -0.173 4.569 4.740 0.003 0.000 0.251 38 N C -0.013 175.290 175.510 -0.345 0.000 1.040 38 N CA 0.678 53.551 53.050 -0.296 0.000 0.712 38 N CB -1.389 36.951 38.487 -0.244 0.000 0.912 38 N HN 0.510 nan 8.380 nan 0.000 0.545 39 Y N -0.822 119.468 120.300 -0.017 0.000 2.479 39 Y HA 0.159 4.710 4.550 0.002 0.000 0.283 39 Y C 1.557 177.449 175.900 -0.013 0.000 1.109 39 Y CA 0.941 59.033 58.100 -0.013 0.000 1.239 39 Y CB 0.556 39.008 38.460 -0.013 0.000 1.108 39 Y HN 0.289 nan 8.280 nan 0.000 0.548 40 S N -2.003 113.770 115.700 0.121 0.000 2.587 40 S HA 0.240 4.712 4.470 0.003 0.000 0.269 40 S C 0.137 174.758 174.600 0.035 0.000 1.154 40 S CA -0.909 57.330 58.200 0.065 0.000 0.824 40 S CB 1.786 65.027 63.200 0.067 0.000 1.118 40 S HN -0.067 nan 8.310 nan 0.000 0.462 41 E N 1.310 121.522 120.200 0.021 0.000 2.038 41 E HA -0.105 4.247 4.350 0.003 0.000 0.195 41 E C 0.637 177.246 176.600 0.014 0.000 1.000 41 E CA 1.522 57.929 56.400 0.012 0.000 0.803 41 E CB -0.136 29.570 29.700 0.010 0.000 0.750 41 E HN 0.738 nan 8.360 nan 0.000 0.448 42 R N -0.672 119.841 120.500 0.022 0.000 2.803 42 R HA 0.642 4.984 4.340 0.003 0.000 0.276 42 R C -0.796 175.526 176.300 0.036 0.000 0.978 42 R CA -0.743 55.373 56.100 0.027 0.000 0.939 42 R CB 1.747 32.065 30.300 0.030 0.000 1.179 42 R HN -0.251 nan 8.270 nan 0.000 0.472 43 V N 1.342 121.284 119.914 0.046 0.000 2.448 43 V HA 0.468 4.590 4.120 0.003 0.000 0.295 43 V C 0.626 176.811 176.094 0.151 0.000 1.025 43 V CA -0.737 61.608 62.300 0.076 0.000 0.859 43 V CB 1.654 33.485 31.823 0.014 0.000 0.988 43 V HN 0.962 nan 8.190 nan 0.000 0.431 44 G N 2.650 111.517 108.800 0.112 0.000 2.594 44 G HA2 0.411 4.373 3.960 0.003 0.000 0.243 44 G HA3 0.411 4.373 3.960 0.003 0.000 0.243 44 G C 1.048 176.020 174.900 0.120 0.000 1.229 44 G CA 0.230 45.388 45.100 0.097 0.000 0.843 44 G HN 1.051 nan 8.290 nan 0.000 0.578 45 A N 1.036 123.888 122.820 0.053 0.000 1.969 45 A HA 0.085 4.406 4.320 0.003 0.000 0.218 45 A C 2.508 180.089 177.584 -0.004 0.000 1.169 45 A CA 2.118 54.139 52.037 -0.028 0.000 0.635 45 A CB -0.599 18.375 19.000 -0.042 0.000 0.810 45 A HN 0.987 nan 8.150 nan 0.000 0.445 46 G N -0.868 107.954 108.800 0.036 0.000 2.464 46 G HA2 0.157 4.119 3.960 0.003 0.000 0.217 46 G HA3 0.157 4.119 3.960 0.003 0.000 0.217 46 G C 1.642 176.605 174.900 0.106 0.000 1.138 46 G CA 1.102 46.241 45.100 0.066 0.000 0.793 46 G HN 0.701 nan 8.290 nan 0.000 0.539 47 A N 2.112 124.986 122.820 0.090 0.000 1.873 47 A HA -0.061 4.261 4.320 0.003 0.000 0.218 47 A C 1.032 178.690 177.584 0.124 0.000 1.193 47 A CA 2.149 54.237 52.037 0.086 0.000 0.629 47 A CB -1.236 17.805 19.000 0.068 0.000 0.826 47 A HN 0.419 nan 8.150 nan 0.000 0.447 48 P HA -0.053 nan 4.420 nan 0.000 0.219 48 P C 1.595 178.970 177.300 0.125 0.000 1.150 48 P CA 1.323 64.518 63.100 0.158 0.000 0.814 48 P CB -0.182 31.661 31.700 0.238 0.000 0.787 49 V N -0.631 119.345 119.914 0.102 0.000 2.307 49 V HA -0.244 3.878 4.120 0.003 0.000 0.245 49 V C 2.640 178.793 176.094 0.098 0.000 1.045 49 V CA 1.740 64.087 62.300 0.077 0.000 1.024 49 V CB -1.556 30.296 31.823 0.047 0.000 0.651 49 V HN -0.036 nan 8.190 nan 0.000 0.449 50 Y N 0.158 120.462 120.300 0.008 0.000 2.181 50 Y HA -0.194 4.358 4.550 0.002 0.000 0.288 50 Y C 2.181 178.078 175.900 -0.005 0.000 1.146 50 Y CA 1.684 59.782 58.100 -0.004 0.000 1.164 50 Y CB -0.201 38.254 38.460 -0.008 0.000 0.982 50 Y HN 0.219 nan 8.280 nan 0.000 0.515 51 L N 0.111 121.494 121.223 0.266 0.000 2.109 51 L HA 0.040 4.382 4.340 0.003 0.000 0.207 51 L C 2.345 179.275 176.870 0.101 0.000 1.086 51 L CA 1.951 56.890 54.840 0.165 0.000 0.760 51 L CB -1.166 40.947 42.059 0.089 0.000 0.910 51 L HN 0.163 nan 8.230 nan 0.000 0.437 52 A N -0.391 122.492 122.820 0.105 0.000 1.933 52 A HA -0.072 4.250 4.320 0.003 0.000 0.218 52 A C 2.438 180.016 177.584 -0.011 0.000 1.175 52 A CA 1.646 53.751 52.037 0.112 0.000 0.628 52 A CB -1.036 18.059 19.000 0.159 0.000 0.814 52 A HN 0.560 nan 8.150 nan 0.000 0.444 53 A N -0.587 122.216 122.820 -0.027 0.000 1.873 53 A HA 0.012 4.334 4.320 0.003 0.000 0.215 53 A C 2.223 179.747 177.584 -0.100 0.000 1.186 53 A CA 1.713 53.692 52.037 -0.096 0.000 0.616 53 A CB -0.976 17.926 19.000 -0.163 0.000 0.823 53 A HN 0.371 nan 8.150 nan 0.000 0.442 54 V N 0.304 120.194 119.914 -0.040 0.000 2.343 54 V HA -0.265 3.857 4.120 0.003 0.000 0.247 54 V C 2.591 178.664 176.094 -0.036 0.000 1.051 54 V CA 1.956 64.280 62.300 0.039 0.000 1.036 54 V CB -0.760 31.134 31.823 0.119 0.000 0.654 54 V HN 0.558 nan 8.190 nan 0.000 0.451 55 L N -0.271 120.868 121.223 -0.141 0.000 2.017 55 L HA -0.234 4.108 4.340 0.003 0.000 0.208 55 L C 2.613 179.085 176.870 -0.664 0.000 1.073 55 L CA 2.215 56.881 54.840 -0.290 0.000 0.745 55 L CB -0.629 41.311 42.059 -0.198 0.000 0.894 55 L HN 0.420 nan 8.230 nan 0.000 0.432 56 E N -0.501 119.123 120.200 -0.959 0.000 2.110 56 E HA -0.283 4.069 4.350 0.003 0.000 0.193 56 E C 2.181 178.562 176.600 -0.366 0.000 0.988 56 E CA 1.225 57.018 56.400 -1.012 0.000 0.804 56 E CB -0.114 29.216 29.700 -0.617 0.000 0.745 56 E HN 0.466 nan 8.360 nan 0.000 0.458 57 Y N 1.013 121.138 120.300 -0.292 0.000 2.200 57 Y HA -0.138 4.414 4.550 0.003 0.000 0.290 57 Y C 1.770 177.591 175.900 -0.132 0.000 1.137 57 Y CA 1.427 59.427 58.100 -0.166 0.000 1.163 57 Y CB -0.290 38.092 38.460 -0.130 0.000 0.988 57 Y HN 0.012 nan 8.280 nan 0.000 0.518 58 L N -0.243 120.718 121.223 -0.437 0.000 2.109 58 L HA -0.158 4.184 4.340 0.003 0.000 0.207 58 L C 2.666 179.348 176.870 -0.313 0.000 1.086 58 L CA 1.849 56.416 54.840 -0.455 0.000 0.760 58 L CB -0.974 40.960 42.059 -0.208 0.000 0.910 58 L HN 0.385 nan 8.230 nan 0.000 0.437 59 T N -2.223 112.189 114.554 -0.236 0.000 2.995 59 T HA -0.018 4.334 4.350 0.003 0.000 0.269 59 T C 1.780 176.421 174.700 -0.098 0.000 1.091 59 T CA 0.885 62.922 62.100 -0.105 0.000 1.128 59 T CB 0.027 68.918 68.868 0.040 0.000 0.891 59 T HN 0.287 nan 8.240 nan 0.000 0.492 60 A N 1.208 123.932 122.820 -0.160 0.000 1.898 60 A HA 0.114 4.436 4.320 0.003 0.000 0.214 60 A C 2.249 179.748 177.584 -0.141 0.000 1.183 60 A CA 1.593 53.566 52.037 -0.106 0.000 0.622 60 A CB -0.754 18.201 19.000 -0.075 0.000 0.824 60 A HN 0.562 nan 8.150 nan 0.000 0.444 61 E N 0.450 120.483 120.200 -0.278 0.000 2.077 61 E HA -0.178 4.174 4.350 0.003 0.000 0.193 61 E C 1.744 178.258 176.600 -0.145 0.000 0.989 61 E CA 1.647 57.894 56.400 -0.255 0.000 0.800 61 E CB -0.388 29.035 29.700 -0.461 0.000 0.746 61 E HN 0.677 nan 8.360 nan 0.000 0.452 62 I N -1.157 119.333 120.570 -0.133 0.000 2.617 62 I HA -0.052 4.120 4.170 0.003 0.000 0.256 62 I C 1.767 177.861 176.117 -0.038 0.000 1.167 62 I CA 0.729 61.987 61.300 -0.070 0.000 1.469 62 I CB 0.045 38.012 38.000 -0.055 0.000 1.098 62 I HN 0.093 nan 8.210 nan 0.000 0.436 63 L N 0.787 121.989 121.223 -0.035 0.000 2.141 63 L HA -0.134 4.208 4.340 0.003 0.000 0.209 63 L C 2.547 179.407 176.870 -0.016 0.000 1.094 63 L CA 1.300 56.134 54.840 -0.010 0.000 0.763 63 L CB -0.579 41.482 42.059 0.003 0.000 0.908 63 L HN 0.346 nan 8.230 nan 0.000 0.437 64 E N 0.982 121.165 120.200 -0.029 0.000 2.051 64 E HA -0.214 4.138 4.350 0.003 0.000 0.192 64 E C 2.117 178.703 176.600 -0.023 0.000 0.991 64 E CA 1.556 57.941 56.400 -0.025 0.000 0.799 64 E CB -0.236 29.447 29.700 -0.028 0.000 0.748 64 E HN 0.390 nan 8.360 nan 0.000 0.449 65 L N -0.276 120.932 121.223 -0.025 0.000 2.156 65 L HA 0.036 4.378 4.340 0.003 0.000 0.208 65 L C 2.459 179.322 176.870 -0.011 0.000 1.095 65 L CA 0.802 55.632 54.840 -0.017 0.000 0.770 65 L CB -0.440 41.609 42.059 -0.016 0.000 0.914 65 L HN 0.209 nan 8.230 nan 0.000 0.439 66 A N 0.475 123.293 122.820 -0.003 0.000 1.873 66 A HA -0.066 4.256 4.320 0.003 0.000 0.215 66 A C 2.423 179.989 177.584 -0.030 0.000 1.186 66 A CA 1.491 53.539 52.037 0.018 0.000 0.616 66 A CB -1.230 17.795 19.000 0.040 0.000 0.823 66 A HN 0.394 nan 8.150 nan 0.000 0.442 67 G N 0.079 108.857 108.800 -0.036 0.000 2.450 67 G HA2 -0.290 3.672 3.960 0.003 0.000 0.220 67 G HA3 -0.290 3.672 3.960 0.003 0.000 0.220 67 G C 1.385 176.235 174.900 -0.084 0.000 1.130 67 G CA 1.214 46.277 45.100 -0.062 0.000 0.760 67 G HN 0.521 nan 8.290 nan 0.000 0.557 68 N N 1.158 119.822 118.700 -0.059 0.000 2.142 68 N HA -0.023 4.719 4.740 0.003 0.000 0.186 68 N C 2.507 177.971 175.510 -0.076 0.000 1.023 68 N CA 1.238 54.255 53.050 -0.054 0.000 0.852 68 N CB -0.592 37.876 38.487 -0.031 0.000 0.998 68 N HN 0.296 nan 8.380 nan 0.000 0.424 69 A N 0.924 123.699 122.820 -0.075 0.000 1.933 69 A HA 0.022 4.344 4.320 0.003 0.000 0.218 69 A C 2.331 179.769 177.584 -0.243 0.000 1.175 69 A CA 1.874 53.868 52.037 -0.072 0.000 0.628 69 A CB -0.787 18.228 19.000 0.024 0.000 0.814 69 A HN 0.316 nan 8.150 nan 0.000 0.444 70 A N -0.219 122.324 122.820 -0.462 0.000 1.845 70 A HA -0.177 4.145 4.320 0.003 0.000 0.215 70 A C 2.238 179.638 177.584 -0.307 0.000 1.195 70 A CA 1.815 53.408 52.037 -0.740 0.000 0.616 70 A CB -0.622 18.064 19.000 -0.523 0.000 0.832 70 A HN 0.535 nan 8.150 nan 0.000 0.443 71 R N -0.414 119.977 120.500 -0.181 0.000 2.112 71 R HA -0.220 4.122 4.340 0.003 0.000 0.242 71 R C 1.640 177.897 176.300 -0.073 0.000 1.137 71 R CA 2.157 58.198 56.100 -0.098 0.000 0.944 71 R CB -0.495 29.764 30.300 -0.069 0.000 0.857 71 R HN 0.504 nan 8.270 nan 0.000 0.435 72 D N -0.190 120.170 120.400 -0.068 0.000 2.182 72 D HA -0.171 4.471 4.640 0.003 0.000 0.201 72 D C 1.139 177.426 176.300 -0.023 0.000 0.986 72 D CA 1.160 55.139 54.000 -0.035 0.000 0.847 72 D CB -0.390 40.397 40.800 -0.023 0.000 0.942 72 D HN 0.265 nan 8.370 nan 0.000 0.467 73 N N 0.482 119.162 118.700 -0.033 0.000 2.276 73 N HA -0.048 4.694 4.740 0.003 0.000 0.212 73 N C -0.360 175.153 175.510 0.006 0.000 1.127 73 N CA -0.011 53.046 53.050 0.012 0.000 0.834 73 N CB -0.060 38.479 38.487 0.087 0.000 1.014 73 N HN -0.103 nan 8.380 nan 0.000 0.491 74 K N -0.489 119.898 120.400 -0.021 0.000 3.160 74 K HA -0.173 4.149 4.320 0.003 0.000 0.280 74 K C -0.808 175.786 176.600 -0.011 0.000 1.154 74 K CA 0.747 57.025 56.287 -0.014 0.000 0.822 74 K CB -1.055 31.446 32.500 0.000 0.000 1.239 74 K HN 0.318 nan 8.250 nan 0.000 0.489 75 K N 0.011 120.391 120.400 -0.034 0.000 2.203 75 K HA 0.272 4.594 4.320 0.003 0.000 0.251 75 K C 1.317 177.887 176.600 -0.051 0.000 0.944 75 K CA -0.164 56.115 56.287 -0.013 0.000 0.829 75 K CB 1.690 34.221 32.500 0.052 0.000 1.125 75 K HN 0.160 nan 8.250 nan 0.000 0.430 76 T N -1.936 112.608 114.554 -0.017 0.000 3.040 76 T HA 0.128 4.480 4.350 0.003 0.000 0.250 76 T C 0.669 175.363 174.700 -0.010 0.000 1.058 76 T CA -0.009 62.077 62.100 -0.023 0.000 0.988 76 T CB 0.397 69.259 68.868 -0.010 0.000 0.993 76 T HN 0.379 nan 8.240 nan 0.000 0.519 77 R N 1.248 121.761 120.500 0.021 0.000 2.310 77 R HA 0.546 4.888 4.340 0.003 0.000 0.324 77 R C -0.729 175.645 176.300 0.122 0.000 0.955 77 R CA -0.846 55.285 56.100 0.051 0.000 0.830 77 R CB 0.663 30.995 30.300 0.053 0.000 1.154 77 R HN 0.321 nan 8.270 nan 0.000 0.458 78 I N 6.925 127.563 120.570 0.114 0.000 2.683 78 I HA 0.037 4.209 4.170 0.003 0.000 0.286 78 I C 0.737 176.990 176.117 0.227 0.000 1.175 78 I CA 0.415 61.861 61.300 0.243 0.000 1.429 78 I CB 0.380 38.450 38.000 0.117 0.000 1.371 78 I HN 0.557 nan 8.210 nan 0.000 0.569 79 I N 3.996 124.717 120.570 0.252 0.000 3.108 79 I HA 0.479 4.651 4.170 0.003 0.000 0.312 79 I C -2.372 173.685 176.117 -0.099 0.000 1.095 79 I CA -2.409 58.870 61.300 -0.034 0.000 1.000 79 I CB 1.542 39.439 38.000 -0.172 0.000 1.229 79 I HN 0.200 nan 8.210 nan 0.000 0.454 80 P HA -0.213 nan 4.420 nan 0.000 0.216 80 P C 1.526 178.770 177.300 -0.093 0.000 1.157 80 P CA 1.920 64.981 63.100 -0.065 0.000 0.880 80 P CB -0.054 31.614 31.700 -0.052 0.000 0.791 81 R N -0.736 119.656 120.500 -0.179 0.000 2.105 81 R HA -0.208 4.134 4.340 0.003 0.000 0.239 81 R C 2.049 178.288 176.300 -0.102 0.000 1.135 81 R CA 1.849 57.853 56.100 -0.160 0.000 0.967 81 R CB -1.186 28.987 30.300 -0.212 0.000 0.861 81 R HN 0.338 nan 8.270 nan 0.000 0.442 82 H N -0.307 118.762 119.070 -0.001 0.000 2.357 82 H HA -0.036 4.522 4.556 0.003 0.000 0.301 82 H C 2.010 177.335 175.328 -0.004 0.000 1.082 82 H CA 1.508 57.555 56.048 -0.002 0.000 1.342 82 H CB -0.002 29.759 29.762 -0.002 0.000 1.389 82 H HN 0.133 nan 8.280 nan 0.000 0.511 83 L N 0.425 121.702 121.223 0.090 0.000 2.046 83 L HA -0.208 4.134 4.340 0.003 0.000 0.208 83 L C 2.651 179.538 176.870 0.029 0.000 1.077 83 L CA 0.945 55.814 54.840 0.049 0.000 0.747 83 L CB -0.317 41.759 42.059 0.028 0.000 0.896 83 L HN 0.365 nan 8.230 nan 0.000 0.432 84 Q N 0.137 119.946 119.800 0.015 0.000 2.050 84 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 84 Q C 2.390 178.400 176.000 0.017 0.000 0.980 84 Q CA 1.629 57.437 55.803 0.008 0.000 0.840 84 Q CB -0.306 28.430 28.738 -0.004 0.000 0.898 84 Q HN 0.529 nan 8.270 nan 0.000 0.424 85 L N -0.115 121.126 121.223 0.031 0.000 2.131 85 L HA -0.190 4.152 4.340 0.003 0.000 0.210 85 L C 2.438 179.324 176.870 0.028 0.000 1.092 85 L CA 1.094 55.955 54.840 0.034 0.000 0.759 85 L CB -0.573 41.520 42.059 0.057 0.000 0.903 85 L HN 0.125 nan 8.230 nan 0.000 0.435 86 A N 0.123 122.962 122.820 0.031 0.000 1.897 86 A HA -0.118 4.204 4.320 0.003 0.000 0.215 86 A C 2.177 179.765 177.584 0.006 0.000 1.181 86 A CA 1.057 53.104 52.037 0.017 0.000 0.620 86 A CB -0.318 18.692 19.000 0.017 0.000 0.821 86 A HN 0.229 nan 8.150 nan 0.000 0.443 87 I N -0.310 120.264 120.570 0.006 0.000 2.133 87 I HA -0.148 4.023 4.170 0.003 0.000 0.238 87 I C 2.286 178.404 176.117 0.002 0.000 1.074 87 I CA 1.204 62.504 61.300 0.000 0.000 1.342 87 I CB -1.247 36.754 38.000 0.001 0.000 1.053 87 I HN 0.248 nan 8.210 nan 0.000 0.404 88 R N 1.140 121.642 120.500 0.005 0.000 2.237 88 R HA -0.052 4.290 4.340 0.003 0.000 0.219 88 R C 1.385 177.689 176.300 0.005 0.000 1.080 88 R CA 0.522 56.625 56.100 0.005 0.000 0.995 88 R CB -0.848 29.455 30.300 0.005 0.000 0.875 88 R HN 0.483 nan 8.270 nan 0.000 0.462 89 N N 0.770 119.474 118.700 0.006 0.000 2.280 89 N HA -0.053 4.689 4.740 0.003 0.000 0.192 89 N C -0.569 174.943 175.510 0.004 0.000 1.109 89 N CA 0.221 53.275 53.050 0.006 0.000 0.855 89 N CB 0.335 38.826 38.487 0.008 0.000 0.974 89 N HN 0.192 nan 8.380 nan 0.000 0.482 90 D N 0.479 120.880 120.400 0.002 0.000 2.427 90 D HA 0.089 4.731 4.640 0.003 0.000 0.226 90 D C 1.040 177.342 176.300 0.003 0.000 1.076 90 D CA -0.296 53.705 54.000 0.001 0.000 0.849 90 D CB 1.202 41.999 40.800 -0.004 0.000 1.052 90 D HN -0.049 nan 8.370 nan 0.000 0.515 91 E N 2.493 122.696 120.200 0.005 0.000 2.136 91 E HA -0.312 4.040 4.350 0.003 0.000 0.202 91 E C 1.047 177.651 176.600 0.007 0.000 1.019 91 E CA 1.706 58.110 56.400 0.006 0.000 0.819 91 E CB 0.304 30.009 29.700 0.007 0.000 0.739 91 E HN 0.637 nan 8.360 nan 0.000 0.458 92 E N -0.129 120.076 120.200 0.008 0.000 2.046 92 E HA -0.157 4.195 4.350 0.003 0.000 0.190 92 E C 2.401 179.004 176.600 0.005 0.000 0.982 92 E CA 0.918 57.325 56.400 0.011 0.000 0.800 92 E CB -0.134 29.577 29.700 0.019 0.000 0.756 92 E HN 0.342 nan 8.360 nan 0.000 0.449 93 L N 1.351 122.573 121.223 -0.003 0.000 2.083 93 L HA -0.188 4.154 4.340 0.003 0.000 0.209 93 L C 2.447 179.315 176.870 -0.003 0.000 1.083 93 L CA 1.122 55.956 54.840 -0.010 0.000 0.752 93 L CB -0.475 41.572 42.059 -0.020 0.000 0.899 93 L HN 0.148 nan 8.230 nan 0.000 0.433 94 N N 0.136 118.836 118.700 -0.001 0.000 2.104 94 N HA -0.242 4.500 4.740 0.003 0.000 0.190 94 N C 1.927 177.439 175.510 0.003 0.000 1.024 94 N CA 1.295 54.346 53.050 0.002 0.000 0.853 94 N CB 0.019 38.508 38.487 0.003 0.000 1.008 94 N HN -0.021 nan 8.380 nan 0.000 0.424 95 K N 0.516 120.919 120.400 0.005 0.000 2.025 95 K HA -0.073 4.249 4.320 0.003 0.000 0.207 95 K C 1.906 178.510 176.600 0.006 0.000 1.049 95 K CA 0.764 57.054 56.287 0.006 0.000 0.933 95 K CB -0.885 31.620 32.500 0.008 0.000 0.714 95 K HN 0.319 nan 8.250 nan 0.000 0.438 96 L N 0.931 122.157 121.223 0.006 0.000 2.131 96 L HA -0.071 4.271 4.340 0.003 0.000 0.210 96 L C 1.487 178.360 176.870 0.005 0.000 1.092 96 L CA 1.635 56.479 54.840 0.006 0.000 0.759 96 L CB -0.124 41.937 42.059 0.004 0.000 0.903 96 L HN 0.138 nan 8.230 nan 0.000 0.435 97 L N -1.074 120.150 121.223 0.003 0.000 2.965 97 L HA 0.308 4.650 4.340 0.003 0.000 0.254 97 L C 1.945 178.818 176.870 0.004 0.000 1.220 97 L CA 0.277 55.118 54.840 0.003 0.000 1.023 97 L CB -0.408 41.651 42.059 0.001 0.000 1.355 97 L HN 0.230 nan 8.230 nan 0.000 0.545 98 G N 0.442 109.245 108.800 0.005 0.000 2.479 98 G HA2 -0.186 3.775 3.960 0.003 0.000 0.220 98 G HA3 -0.186 3.775 3.960 0.003 0.000 0.220 98 G C 1.417 176.320 174.900 0.005 0.000 1.115 98 G CA 0.391 45.494 45.100 0.005 0.000 0.757 98 G HN 0.187 nan 8.290 nan 0.000 0.560 99 R N -0.262 120.241 120.500 0.006 0.000 2.613 99 R HA 0.326 4.668 4.340 0.003 0.000 0.361 99 R C -0.548 175.756 176.300 0.006 0.000 1.072 99 R CA -0.223 55.880 56.100 0.006 0.000 1.089 99 R CB 0.385 30.689 30.300 0.007 0.000 1.343 99 R HN 0.201 nan 8.270 nan 0.000 0.571 100 V N 0.913 120.831 119.914 0.006 0.000 2.547 100 V HA 0.392 4.513 4.120 0.003 0.000 0.299 100 V C 0.269 176.365 176.094 0.004 0.000 1.040 100 V CA -0.661 61.642 62.300 0.006 0.000 0.913 100 V CB 2.115 33.942 31.823 0.006 0.000 0.992 100 V HN 0.156 nan 8.190 nan 0.000 0.449 101 T N 5.108 119.664 114.554 0.004 0.000 2.786 101 T HA 0.519 4.871 4.350 0.003 0.000 0.283 101 T C -0.610 174.091 174.700 0.001 0.000 0.992 101 T CA -0.619 61.482 62.100 0.002 0.000 0.954 101 T CB 0.467 69.336 68.868 0.001 0.000 0.934 101 T HN 0.320 nan 8.240 nan 0.000 0.440 102 I N 4.790 125.360 120.570 -0.001 0.000 2.308 102 I HA 0.315 4.487 4.170 0.003 0.000 0.293 102 I C 1.282 177.395 176.117 -0.007 0.000 1.078 102 I CA -0.699 60.599 61.300 -0.003 0.000 1.292 102 I CB -0.328 37.669 38.000 -0.004 0.000 1.423 102 I HN 0.861 nan 8.210 nan 0.000 0.493 103 A N 6.975 129.791 122.820 -0.006 0.000 2.548 103 A HA 0.085 4.406 4.320 0.003 0.000 0.247 103 A C 1.055 178.629 177.584 -0.015 0.000 1.067 103 A CA 0.215 52.247 52.037 -0.009 0.000 0.757 103 A CB 0.079 19.076 19.000 -0.006 0.000 0.996 103 A HN 0.789 nan 8.150 nan 0.000 0.504 104 Q N 0.271 120.060 119.800 -0.018 0.000 2.465 104 Q HA -0.193 4.149 4.340 0.003 0.000 0.248 104 Q C 1.043 177.020 176.000 -0.037 0.000 0.819 104 Q CA 1.415 57.202 55.803 -0.027 0.000 1.219 104 Q CB -2.035 26.685 28.738 -0.030 0.000 1.472 104 Q HN 1.282 nan 8.270 nan 0.000 0.630 105 G N -0.482 108.301 108.800 -0.029 0.000 2.662 105 G HA2 0.359 4.321 3.960 0.003 0.000 0.212 105 G HA3 0.359 4.321 3.960 0.003 0.000 0.212 105 G C 0.900 175.784 174.900 -0.027 0.000 1.141 105 G CA 1.085 46.166 45.100 -0.032 0.000 0.797 105 G HN 0.892 nan 8.290 nan 0.000 0.531 106 G N -0.889 107.898 108.800 -0.021 0.000 2.645 106 G HA2 0.081 4.043 3.960 0.003 0.000 0.246 106 G HA3 0.081 4.043 3.960 0.003 0.000 0.246 106 G C 0.087 174.981 174.900 -0.010 0.000 1.322 106 G CA 0.660 45.750 45.100 -0.016 0.000 0.898 106 G HN 1.508 nan 8.290 nan 0.000 0.573 107 V N -2.575 117.334 119.914 -0.007 0.000 3.113 107 V HA 0.838 4.960 4.120 0.003 0.000 0.316 107 V C 0.784 176.877 176.094 -0.000 0.000 1.125 107 V CA -1.328 60.970 62.300 -0.003 0.000 1.026 107 V CB 1.766 33.588 31.823 -0.002 0.000 1.080 107 V HN 1.043 nan 8.190 nan 0.000 0.444 108 L N 3.102 124.326 121.223 0.002 0.000 2.410 108 L HA 0.380 4.722 4.340 0.003 0.000 0.273 108 L C -1.899 174.973 176.870 0.004 0.000 1.152 108 L CA -1.401 53.442 54.840 0.005 0.000 0.855 108 L CB 1.041 43.104 42.059 0.006 0.000 1.129 108 L HN 0.578 nan 8.230 nan 0.000 0.463 109 P HA 0.056 nan 4.420 nan 0.000 0.266 109 P C -1.076 176.226 177.300 0.004 0.000 1.215 109 P CA 0.087 63.190 63.100 0.004 0.000 0.763 109 P CB 0.505 32.209 31.700 0.006 0.000 0.806 110 N N 3.340 122.042 118.700 0.003 0.000 2.752 110 N HA 0.261 5.003 4.740 0.003 0.000 0.268 110 N C -1.637 173.875 175.510 0.002 0.000 1.190 110 N CA -0.386 52.666 53.050 0.003 0.000 0.897 110 N CB 0.575 39.064 38.487 0.003 0.000 1.515 110 N HN 0.159 nan 8.380 nan 0.000 0.567 111 I N 2.545 123.116 120.570 0.002 0.000 2.339 111 I HA 0.302 4.474 4.170 0.003 0.000 0.290 111 I C 0.163 176.281 176.117 0.002 0.000 0.994 111 I CA -0.976 60.325 61.300 0.002 0.000 1.191 111 I CB 1.562 39.563 38.000 0.002 0.000 1.343 111 I HN 0.361 nan 8.210 nan 0.000 0.458 112 Q N 4.162 123.963 119.800 0.002 0.000 2.304 112 Q HA 0.018 4.360 4.340 0.003 0.000 0.301 112 Q C 1.166 177.167 176.000 0.002 0.000 1.063 112 Q CA 0.131 55.935 55.803 0.002 0.000 0.947 112 Q CB 0.784 29.523 28.738 0.002 0.000 1.201 112 Q HN 0.879 nan 8.270 nan 0.000 0.389 113 A N 3.812 126.633 122.820 0.002 0.000 1.903 113 A HA -0.204 4.118 4.320 0.003 0.000 0.219 113 A C 1.974 179.559 177.584 0.001 0.000 1.191 113 A CA 2.054 54.092 52.037 0.002 0.000 0.638 113 A CB -0.683 18.318 19.000 0.002 0.000 0.823 113 A HN 0.571 nan 8.150 nan 0.000 0.451 114 V N 0.242 120.156 119.914 0.001 0.000 2.660 114 V HA -0.249 3.873 4.120 0.003 0.000 0.257 114 V C 2.259 178.354 176.094 0.001 0.000 1.088 114 V CA 1.798 64.099 62.300 0.001 0.000 1.106 114 V CB -0.804 31.020 31.823 0.001 0.000 0.686 114 V HN 0.564 nan 8.190 nan 0.000 0.481 115 L N -1.085 120.139 121.223 0.001 0.000 2.375 115 L HA 0.149 4.491 4.340 0.003 0.000 0.215 115 L C 0.945 177.816 176.870 0.001 0.000 1.108 115 L CA 0.281 55.122 54.840 0.001 0.000 0.830 115 L CB -0.273 41.787 42.059 0.001 0.000 0.959 115 L HN 0.260 nan 8.230 nan 0.000 0.457 116 L N 0.393 121.617 121.223 0.001 0.000 2.464 116 L HA 0.202 4.544 4.340 0.003 0.000 0.264 116 L C -1.756 175.115 176.870 0.001 0.000 1.199 116 L CA -1.838 53.003 54.840 0.001 0.000 0.818 116 L CB -0.474 41.586 42.059 0.001 0.000 1.102 116 L HN -0.135 nan 8.230 nan 0.000 0.473 117 P HA 0.132 nan 4.420 nan 0.000 0.270 117 P C -0.654 176.647 177.300 0.001 0.000 1.223 117 P CA -0.283 62.817 63.100 0.001 0.000 0.785 117 P CB 0.520 32.221 31.700 0.001 0.000 0.923 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.322 4.320 0.003 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543