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 2qla_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFDILVG QIHDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 D N -0.397 120.007 120.400 0.007 0.000 2.332 2 D HA 0.583 5.211 4.640 -0.020 0.000 0.252 2 D C 1.178 177.498 176.300 0.034 0.000 1.050 2 D CA -0.640 53.371 54.000 0.020 0.000 0.970 2 D CB 0.522 41.335 40.800 0.021 0.000 1.141 2 D HN 0.431 nan 8.370 nan 0.000 0.485 3 L N -0.026 121.232 121.223 0.060 0.000 1.997 3 L HA -0.346 3.982 4.340 -0.020 0.000 0.227 3 L C 2.160 179.081 176.870 0.086 0.000 1.087 3 L CA 2.066 56.965 54.840 0.100 0.000 0.797 3 L CB -0.598 41.549 42.059 0.147 0.000 0.902 3 L HN 0.534 nan 8.230 nan 0.000 0.441 4 E N -0.007 120.231 120.200 0.065 0.000 2.108 4 E HA -0.261 4.077 4.350 -0.020 0.000 0.203 4 E C 1.811 178.438 176.600 0.045 0.000 1.022 4 E CA 1.791 58.221 56.400 0.050 0.000 0.823 4 E CB -0.384 29.335 29.700 0.033 0.000 0.744 4 E HN 0.514 nan 8.360 nan 0.000 0.456 5 D N 0.081 120.502 120.400 0.035 0.000 2.084 5 D HA -0.105 4.523 4.640 -0.020 0.000 0.194 5 D C 1.646 177.963 176.300 0.028 0.000 0.990 5 D CA 0.939 54.954 54.000 0.025 0.000 0.826 5 D CB -0.419 40.390 40.800 0.015 0.000 0.971 5 D HN 0.144 nan 8.370 nan 0.000 0.453 6 N N 0.450 119.166 118.700 0.027 0.000 2.223 6 N HA -0.108 4.620 4.740 -0.020 0.000 0.185 6 N C 1.854 177.395 175.510 0.051 0.000 1.016 6 N CA 0.706 53.768 53.050 0.020 0.000 0.863 6 N CB -0.180 38.302 38.487 -0.007 0.000 0.983 6 N HN 0.203 nan 8.380 nan 0.000 0.429 7 M N 0.989 120.638 119.600 0.082 0.000 2.132 7 M HA -0.078 4.391 4.480 -0.020 0.000 0.263 7 M C 2.107 178.458 176.300 0.085 0.000 1.065 7 M CA 1.040 56.409 55.300 0.115 0.000 1.122 7 M CB -0.980 31.701 32.600 0.136 0.000 1.365 7 M HN 0.238 nan 8.290 nan 0.000 0.411 8 E N -0.159 120.077 120.200 0.060 0.000 2.051 8 E HA -0.168 4.170 4.350 -0.020 0.000 0.192 8 E C 1.716 178.340 176.600 0.039 0.000 0.991 8 E CA 1.987 58.414 56.400 0.045 0.000 0.799 8 E CB 0.152 29.871 29.700 0.032 0.000 0.748 8 E HN 0.410 nan 8.360 nan 0.000 0.449 9 T N 1.653 116.226 114.554 0.032 0.000 2.635 9 T HA -0.218 4.120 4.350 -0.020 0.000 0.267 9 T C 1.781 176.499 174.700 0.029 0.000 1.040 9 T CA 1.375 63.489 62.100 0.023 0.000 1.156 9 T CB -0.393 68.483 68.868 0.013 0.000 0.863 9 T HN 0.070 nan 8.240 nan 0.000 0.430 10 L N 1.766 123.014 121.223 0.042 0.000 2.013 10 L HA -0.118 4.210 4.340 -0.020 0.000 0.212 10 L C 2.263 179.163 176.870 0.049 0.000 1.073 10 L CA 1.767 56.638 54.840 0.050 0.000 0.753 10 L CB -1.069 41.038 42.059 0.081 0.000 0.890 10 L HN 0.250 nan 8.230 nan 0.000 0.432 11 N N -1.023 117.712 118.700 0.059 0.000 2.270 11 N HA -0.158 4.570 4.740 -0.020 0.000 0.181 11 N C 1.475 177.007 175.510 0.037 0.000 1.016 11 N CA 1.154 54.236 53.050 0.054 0.000 0.870 11 N CB -0.024 38.502 38.487 0.066 0.000 0.979 11 N HN 0.316 nan 8.380 nan 0.000 0.431 12 D N 0.022 120.441 120.400 0.031 0.000 2.077 12 D HA -0.098 4.530 4.640 -0.020 0.000 0.196 12 D C 1.372 177.683 176.300 0.018 0.000 0.986 12 D CA 1.118 55.131 54.000 0.023 0.000 0.829 12 D CB -0.682 40.129 40.800 0.019 0.000 0.983 12 D HN 0.369 nan 8.370 nan 0.000 0.453 13 N N 0.248 118.958 118.700 0.017 0.000 2.289 13 N HA -0.121 4.607 4.740 -0.020 0.000 0.184 13 N C 1.628 177.146 175.510 0.013 0.000 1.016 13 N CA 0.192 53.249 53.050 0.012 0.000 0.872 13 N CB -0.070 38.422 38.487 0.009 0.000 0.973 13 N HN 0.019 nan 8.380 nan 0.000 0.433 14 L N 1.346 122.580 121.223 0.018 0.000 2.046 14 L HA -0.097 4.231 4.340 -0.020 0.000 0.208 14 L C 1.572 178.451 176.870 0.016 0.000 1.077 14 L CA 1.763 56.614 54.840 0.018 0.000 0.747 14 L CB -0.237 41.837 42.059 0.024 0.000 0.896 14 L HN 0.031 nan 8.230 nan 0.000 0.432 15 K N -1.486 118.924 120.400 0.017 0.000 2.155 15 K HA -0.050 4.258 4.320 -0.020 0.000 0.203 15 K C 1.921 178.528 176.600 0.012 0.000 1.052 15 K CA 1.137 57.433 56.287 0.015 0.000 0.948 15 K CB -0.134 32.376 32.500 0.017 0.000 0.728 15 K HN 0.215 nan 8.250 nan 0.000 0.448 16 V N 1.899 121.820 119.914 0.011 0.000 2.343 16 V HA -0.246 3.863 4.120 -0.020 0.000 0.247 16 V C 2.140 178.238 176.094 0.008 0.000 1.051 16 V CA 1.624 63.929 62.300 0.008 0.000 1.036 16 V CB -0.395 31.432 31.823 0.007 0.000 0.654 16 V HN 0.271 nan 8.190 nan 0.000 0.451 17 I N -0.076 120.499 120.570 0.008 0.000 2.226 17 I HA -0.235 3.924 4.170 -0.020 0.000 0.245 17 I C 2.527 178.649 176.117 0.008 0.000 1.100 17 I CA 1.612 62.916 61.300 0.008 0.000 1.374 17 I CB -0.450 37.556 38.000 0.009 0.000 1.057 17 I HN 0.400 nan 8.210 nan 0.000 0.413 18 E N 0.976 121.181 120.200 0.009 0.000 2.150 18 E HA -0.198 4.140 4.350 -0.020 0.000 0.193 18 E C 1.790 178.395 176.600 0.008 0.000 0.985 18 E CA 0.988 57.394 56.400 0.009 0.000 0.814 18 E CB -0.019 29.688 29.700 0.010 0.000 0.752 18 E HN 0.496 nan 8.360 nan 0.000 0.466 19 K N 0.458 120.863 120.400 0.008 0.000 2.367 19 K HA 0.211 4.519 4.320 -0.020 0.000 0.194 19 K C 0.522 177.125 176.600 0.006 0.000 1.027 19 K CA -0.146 56.145 56.287 0.007 0.000 1.075 19 K CB 0.674 33.178 32.500 0.007 0.000 0.845 19 K HN -0.025 nan 8.250 nan 0.000 0.529 20 A N 1.747 124.570 122.820 0.006 0.000 2.547 20 A HA -0.090 4.218 4.320 -0.020 0.000 0.233 20 A C 0.550 178.137 177.584 0.005 0.000 1.067 20 A CA 0.447 52.487 52.037 0.005 0.000 0.763 20 A CB 0.230 19.234 19.000 0.005 0.000 1.007 20 A HN 0.183 nan 8.150 nan 0.000 0.506 21 D N -0.478 119.925 120.400 0.004 0.000 2.929 21 D HA 0.022 4.650 4.640 -0.020 0.000 0.291 21 D C 0.424 176.727 176.300 0.004 0.000 1.086 21 D CA 0.929 54.932 54.000 0.004 0.000 0.971 21 D CB -0.010 40.792 40.800 0.004 0.000 1.275 21 D HN 0.830 nan 8.370 nan 0.000 0.469 22 N N -0.731 117.972 118.700 0.004 0.000 2.466 22 N HA 0.512 5.240 4.740 -0.020 0.000 0.294 22 N C 0.699 176.212 175.510 0.004 0.000 1.129 22 N CA -0.179 52.874 53.050 0.004 0.000 0.931 22 N CB 2.113 40.602 38.487 0.003 0.000 1.193 22 N HN -0.028 nan 8.380 nan 0.000 0.500 23 A N 1.386 124.209 122.820 0.005 0.000 1.978 23 A HA -0.164 4.144 4.320 -0.020 0.000 0.220 23 A C 2.258 179.844 177.584 0.004 0.000 1.170 23 A CA 1.755 53.795 52.037 0.006 0.000 0.636 23 A CB -1.320 17.686 19.000 0.009 0.000 0.810 23 A HN 0.876 nan 8.150 nan 0.000 0.448 24 A N -0.746 122.075 122.820 0.002 0.000 1.873 24 A HA -0.274 4.034 4.320 -0.020 0.000 0.218 24 A C 2.148 179.731 177.584 -0.002 0.000 1.193 24 A CA 1.845 53.882 52.037 -0.001 0.000 0.629 24 A CB -0.672 18.327 19.000 -0.001 0.000 0.826 24 A HN 0.649 nan 8.150 nan 0.000 0.447 25 Q N -0.651 119.148 119.800 -0.001 0.000 1.975 25 Q HA -0.167 4.161 4.340 -0.020 0.000 0.205 25 Q C 2.226 178.225 176.000 -0.001 0.000 0.990 25 Q CA 2.080 57.882 55.803 -0.001 0.000 0.845 25 Q CB -0.497 28.242 28.738 0.001 0.000 0.913 25 Q HN 0.474 nan 8.270 nan 0.000 0.420 26 V N 1.646 121.560 119.914 0.001 0.000 2.277 26 V HA -0.366 3.742 4.120 -0.020 0.000 0.253 26 V C 2.172 178.265 176.094 -0.002 0.000 1.067 26 V CA 2.202 64.504 62.300 0.002 0.000 1.047 26 V CB -0.661 31.166 31.823 0.006 0.000 0.649 26 V HN 0.373 nan 8.190 nan 0.000 0.447 27 K N -0.123 120.274 120.400 -0.004 0.000 1.978 27 K HA -0.275 4.033 4.320 -0.020 0.000 0.214 27 K C 2.028 178.618 176.600 -0.018 0.000 1.049 27 K CA 2.050 58.329 56.287 -0.013 0.000 0.939 27 K CB -0.595 31.897 32.500 -0.013 0.000 0.721 27 K HN 0.506 nan 8.250 nan 0.000 0.441 28 D N 0.557 120.949 120.400 -0.015 0.000 2.116 28 D HA -0.196 4.433 4.640 -0.020 0.000 0.193 28 D C 1.778 178.069 176.300 -0.015 0.000 0.998 28 D CA 1.805 55.795 54.000 -0.016 0.000 0.836 28 D CB -0.066 40.727 40.800 -0.011 0.000 0.951 28 D HN 0.249 nan 8.370 nan 0.000 0.449 29 A N 0.214 123.029 122.820 -0.009 0.000 1.858 29 A HA -0.120 4.189 4.320 -0.020 0.000 0.216 29 A C 2.555 180.134 177.584 -0.008 0.000 1.190 29 A CA 1.477 53.510 52.037 -0.006 0.000 0.617 29 A CB -1.072 17.928 19.000 -0.000 0.000 0.827 29 A HN 0.384 nan 8.150 nan 0.000 0.443 30 L N -0.379 120.838 121.223 -0.009 0.000 2.081 30 L HA -0.222 4.106 4.340 -0.020 0.000 0.212 30 L C 2.785 179.641 176.870 -0.024 0.000 1.080 30 L CA 1.888 56.721 54.840 -0.012 0.000 0.754 30 L CB -0.971 41.081 42.059 -0.012 0.000 0.893 30 L HN 0.428 nan 8.230 nan 0.000 0.433 31 T N -0.757 113.778 114.554 -0.032 0.000 2.788 31 T HA -0.190 4.148 4.350 -0.020 0.000 0.268 31 T C 1.856 176.534 174.700 -0.037 0.000 1.044 31 T CA 1.250 63.324 62.100 -0.044 0.000 1.139 31 T CB -0.094 68.748 68.868 -0.044 0.000 0.867 31 T HN 0.347 nan 8.240 nan 0.000 0.454 32 K N 0.789 121.174 120.400 -0.026 0.000 2.057 32 K HA 0.113 4.421 4.320 -0.020 0.000 0.206 32 K C 2.417 179.005 176.600 -0.020 0.000 1.050 32 K CA 1.049 57.323 56.287 -0.022 0.000 0.935 32 K CB -0.251 32.241 32.500 -0.013 0.000 0.715 32 K HN 0.307 nan 8.250 nan 0.000 0.439 33 M N 0.352 119.944 119.600 -0.013 0.000 2.108 33 M HA -0.198 4.270 4.480 -0.020 0.000 0.261 33 M C 2.420 178.710 176.300 -0.017 0.000 1.066 33 M CA 1.565 56.862 55.300 -0.005 0.000 1.107 33 M CB -0.293 32.310 32.600 0.004 0.000 1.356 33 M HN 0.112 nan 8.290 nan 0.000 0.406 34 R N 0.331 120.814 120.500 -0.027 0.000 2.080 34 R HA -0.162 4.167 4.340 -0.020 0.000 0.236 34 R C 2.248 178.514 176.300 -0.056 0.000 1.137 34 R CA 1.858 57.933 56.100 -0.040 0.000 0.943 34 R CB -0.347 29.919 30.300 -0.055 0.000 0.846 34 R HN 0.392 nan 8.270 nan 0.000 0.431 35 A N 0.521 123.308 122.820 -0.054 0.000 1.883 35 A HA -0.159 4.149 4.320 -0.020 0.000 0.217 35 A C 2.336 179.878 177.584 -0.069 0.000 1.186 35 A CA 1.868 53.869 52.037 -0.060 0.000 0.624 35 A CB -0.860 18.111 19.000 -0.047 0.000 0.822 35 A HN 0.545 nan 8.150 nan 0.000 0.444 36 A N -0.235 122.552 122.820 -0.054 0.000 1.902 36 A HA 0.154 4.463 4.320 -0.020 0.000 0.217 36 A C 2.525 180.046 177.584 -0.105 0.000 1.181 36 A CA 2.224 54.228 52.037 -0.055 0.000 0.623 36 A CB -1.072 17.917 19.000 -0.018 0.000 0.818 36 A HN 1.055 nan 8.150 nan 0.000 0.443 37 A N -0.068 122.693 122.820 -0.098 0.000 1.845 37 A HA -0.075 4.234 4.320 -0.020 0.000 0.215 37 A C 2.151 179.523 177.584 -0.353 0.000 1.195 37 A CA 1.541 53.476 52.037 -0.170 0.000 0.616 37 A CB -0.819 18.161 19.000 -0.033 0.000 0.832 37 A HN 0.471 nan 8.150 nan 0.000 0.443 38 L N -0.706 120.389 121.223 -0.214 0.000 2.129 38 L HA -0.255 4.074 4.340 -0.020 0.000 0.212 38 L C 2.324 179.049 176.870 -0.242 0.000 1.087 38 L CA 1.877 56.592 54.840 -0.209 0.000 0.757 38 L CB -0.574 41.411 42.059 -0.123 0.000 0.896 38 L HN 0.456 nan 8.230 nan 0.000 0.434 39 D N -0.399 119.873 120.400 -0.212 0.000 2.120 39 D HA -0.079 4.549 4.640 -0.020 0.000 0.202 39 D C 2.209 178.367 176.300 -0.236 0.000 0.972 39 D CA 1.118 55.015 54.000 -0.172 0.000 0.837 39 D CB 0.084 40.820 40.800 -0.107 0.000 0.989 39 D HN 0.197 nan 8.370 nan 0.000 0.469 40 A N 0.364 122.984 122.820 -0.332 0.000 1.986 40 A HA -0.297 4.011 4.320 -0.020 0.000 0.220 40 A C 2.036 179.261 177.584 -0.599 0.000 1.171 40 A CA 2.208 54.017 52.037 -0.380 0.000 0.640 40 A CB -0.926 17.824 19.000 -0.416 0.000 0.811 40 A HN 0.338 nan 8.150 nan 0.000 0.451 41 Q N 1.240 120.485 119.800 -0.926 0.000 1.978 41 Q HA -0.301 4.027 4.340 -0.020 0.000 0.211 41 Q C 1.901 177.826 176.000 -0.126 0.000 1.013 41 Q CA 3.170 58.584 55.803 -0.648 0.000 0.869 41 Q CB -0.583 27.911 28.738 -0.407 0.000 0.953 41 Q HN 0.756 nan 8.270 nan 0.000 0.415 42 K N -0.092 120.252 120.400 -0.094 0.000 2.173 42 K HA -0.078 4.231 4.320 -0.020 0.000 0.207 42 K C 0.807 177.445 176.600 0.063 0.000 1.046 42 K CA 1.021 57.307 56.287 -0.002 0.000 0.929 42 K CB -0.909 31.576 32.500 -0.025 0.000 0.720 42 K HN 0.319 nan 8.250 nan 0.000 0.453 43 A N 1.276 124.143 122.820 0.078 0.000 2.475 43 A HA 0.127 4.436 4.320 -0.020 0.000 0.239 43 A C -0.224 177.469 177.584 0.181 0.000 1.087 43 A CA 0.305 52.417 52.037 0.124 0.000 0.779 43 A CB 0.207 19.289 19.000 0.136 0.000 1.036 43 A HN 0.333 nan 8.150 nan 0.000 0.506 44 T N 3.843 118.440 114.554 0.073 0.000 2.809 44 T HA 0.522 4.860 4.350 -0.020 0.000 0.296 44 T C -2.537 172.096 174.700 -0.110 0.000 1.015 44 T CA -0.706 61.374 62.100 -0.034 0.000 0.954 44 T CB 1.200 70.050 68.868 -0.031 0.000 0.950 44 T HN 0.632 nan 8.240 nan 0.000 0.450 45 P HA 0.186 nan 4.420 nan 0.000 0.269 45 P C -2.296 174.908 177.300 -0.160 0.000 1.209 45 P CA -1.273 61.668 63.100 -0.265 0.000 0.776 45 P CB 0.841 32.183 31.700 -0.597 0.000 0.876 46 P HA -0.177 nan 4.420 nan 0.000 0.213 46 P C 1.404 178.677 177.300 -0.046 0.000 1.170 46 P CA 1.902 64.975 63.100 -0.046 0.000 0.902 46 P CB -0.140 31.547 31.700 -0.021 0.000 0.789 47 K N -1.057 119.323 120.400 -0.033 0.000 2.442 47 K HA -0.077 4.231 4.320 -0.020 0.000 0.200 47 K C 1.128 177.718 176.600 -0.018 0.000 1.045 47 K CA 0.962 57.245 56.287 -0.007 0.000 0.937 47 K CB -0.633 31.889 32.500 0.036 0.000 0.757 47 K HN 0.190 nan 8.250 nan 0.000 0.474 48 L N -0.188 120.988 121.223 -0.078 0.000 3.202 48 L HA 0.166 4.494 4.340 -0.020 0.000 0.278 48 L C 0.551 177.369 176.870 -0.086 0.000 1.268 48 L CA -0.105 54.679 54.840 -0.094 0.000 1.034 48 L CB 0.400 42.336 42.059 -0.204 0.000 1.407 48 L HN 0.101 nan 8.230 nan 0.000 0.581 49 E N 0.748 120.911 120.200 -0.061 0.000 2.481 49 E HA -0.135 4.203 4.350 -0.020 0.000 0.195 49 E C 0.733 177.316 176.600 -0.029 0.000 1.047 49 E CA 1.026 57.399 56.400 -0.045 0.000 0.867 49 E CB 0.304 29.984 29.700 -0.034 0.000 0.858 49 E HN 0.671 nan 8.360 nan 0.000 0.513 50 D N -0.047 120.337 120.400 -0.025 0.000 2.355 50 D HA -0.030 4.598 4.640 -0.020 0.000 0.206 50 D C 0.439 176.728 176.300 -0.017 0.000 1.010 50 D CA 0.121 54.111 54.000 -0.017 0.000 0.875 50 D CB 0.149 40.942 40.800 -0.012 0.000 0.966 50 D HN -0.192 nan 8.370 nan 0.000 0.512 51 K N 0.999 121.385 120.400 -0.023 0.000 2.237 51 K HA 0.256 4.564 4.320 -0.020 0.000 0.270 51 K C 0.233 176.818 176.600 -0.025 0.000 1.015 51 K CA -0.382 55.892 56.287 -0.023 0.000 0.949 51 K CB 1.482 33.968 32.500 -0.025 0.000 0.976 51 K HN 0.042 nan 8.250 nan 0.000 0.472 52 S N 1.835 117.520 115.700 -0.024 0.000 2.579 52 S HA 0.076 4.534 4.470 -0.020 0.000 0.275 52 S C -1.486 173.103 174.600 -0.018 0.000 1.345 52 S CA -1.171 57.017 58.200 -0.021 0.000 1.031 52 S CB 0.413 63.597 63.200 -0.026 0.000 0.892 52 S HN 0.271 nan 8.310 nan 0.000 0.529 53 P HA -0.059 nan 4.420 nan 0.000 0.216 53 P C -0.175 177.151 177.300 0.044 0.000 1.153 53 P CA 1.179 64.297 63.100 0.031 0.000 0.858 53 P CB 0.072 31.797 31.700 0.041 0.000 0.789 54 D N -1.222 119.167 120.400 -0.018 0.000 2.889 54 D HA 0.133 4.761 4.640 -0.020 0.000 0.243 54 D C -0.147 175.949 176.300 -0.341 0.000 1.270 54 D CA 0.176 54.077 54.000 -0.165 0.000 0.838 54 D CB -0.513 40.240 40.800 -0.079 0.000 1.040 54 D HN 0.023 nan 8.370 nan 0.000 0.480 55 S N 0.750 116.324 115.700 -0.209 0.000 2.617 55 S HA 0.174 4.633 4.470 -0.020 0.000 0.269 55 S C -1.370 173.122 174.600 -0.179 0.000 1.292 55 S CA -1.109 56.998 58.200 -0.155 0.000 1.010 55 S CB 1.505 64.668 63.200 -0.062 0.000 0.944 55 S HN 0.076 nan 8.310 nan 0.000 0.536 56 P HA -0.091 nan 4.420 nan 0.000 0.218 56 P C 0.704 178.047 177.300 0.073 0.000 1.148 56 P CA 1.052 64.142 63.100 -0.018 0.000 0.822 56 P CB 0.176 31.881 31.700 0.009 0.000 0.784 57 E N -1.341 118.905 120.200 0.075 0.000 2.046 57 E HA -0.081 4.257 4.350 -0.020 0.000 0.190 57 E C 1.984 178.569 176.600 -0.026 0.000 0.982 57 E CA 1.095 57.570 56.400 0.125 0.000 0.800 57 E CB -0.920 28.887 29.700 0.178 0.000 0.756 57 E HN 0.085 nan 8.360 nan 0.000 0.449 58 M N 0.179 119.774 119.600 -0.009 0.000 2.213 58 M HA -0.141 4.327 4.480 -0.020 0.000 0.263 58 M C 1.939 178.382 176.300 0.239 0.000 1.062 58 M CA 1.681 57.015 55.300 0.056 0.000 1.105 58 M CB -0.897 31.742 32.600 0.064 0.000 1.385 58 M HN 0.335 nan 8.290 nan 0.000 0.417 59 H N -1.406 117.701 119.070 0.061 0.000 2.333 59 H HA -0.142 4.403 4.556 -0.019 0.000 0.302 59 H C 1.705 177.094 175.328 0.103 0.000 1.075 59 H CA 1.251 57.349 56.048 0.083 0.000 1.348 59 H CB 0.145 29.945 29.762 0.065 0.000 1.393 59 H HN 0.334 nan 8.280 nan 0.000 0.509 60 D N 0.365 120.899 120.400 0.222 0.000 2.117 60 D HA -0.184 4.444 4.640 -0.020 0.000 0.197 60 D C 2.032 178.420 176.300 0.146 0.000 0.987 60 D CA 0.680 54.789 54.000 0.182 0.000 0.829 60 D CB -0.246 40.699 40.800 0.241 0.000 0.961 60 D HN 0.174 nan 8.370 nan 0.000 0.460 61 F N 1.283 121.117 119.950 -0.193 0.000 2.095 61 F HA -0.086 4.427 4.527 -0.023 0.000 0.298 61 F C 2.270 177.995 175.800 -0.125 0.000 1.104 61 F CA 1.538 59.327 58.000 -0.351 0.000 1.232 61 F CB -0.189 38.490 39.000 -0.535 0.000 0.987 61 F HN -0.136 nan 8.300 nan 0.000 0.475 62 R N -1.025 119.509 120.500 0.056 0.000 2.092 62 R HA -0.201 4.128 4.340 -0.020 0.000 0.231 62 R C 2.472 178.784 176.300 0.020 0.000 1.119 62 R CA 1.314 57.458 56.100 0.072 0.000 0.970 62 R CB -0.979 29.393 30.300 0.121 0.000 0.864 62 R HN 0.461 nan 8.270 nan 0.000 0.440 63 H N 0.361 119.402 119.070 -0.048 0.000 2.352 63 H HA -0.091 4.455 4.556 -0.016 0.000 0.299 63 H C 1.900 177.175 175.328 -0.089 0.000 1.097 63 H CA 1.887 57.910 56.048 -0.042 0.000 1.311 63 H CB -0.189 29.567 29.762 -0.009 0.000 1.377 63 H HN 0.278 nan 8.280 nan 0.000 0.504 64 G N -0.077 108.684 108.800 -0.066 0.000 2.469 64 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.219 64 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.219 64 G C 1.737 176.454 174.900 -0.304 0.000 1.150 64 G CA 0.867 45.837 45.100 -0.216 0.000 0.763 64 G HN 0.433 nan 8.290 nan 0.000 0.561 65 F N 0.964 120.779 119.950 -0.224 0.000 2.186 65 F HA -0.013 4.506 4.527 -0.013 0.000 0.299 65 F C 2.528 178.225 175.800 -0.171 0.000 1.090 65 F CA 0.912 58.790 58.000 -0.202 0.000 1.307 65 F CB -0.012 38.850 39.000 -0.230 0.000 1.019 65 F HN 0.064 nan 8.300 nan 0.000 0.489 66 D N 0.375 120.756 120.400 -0.033 0.000 2.144 66 D HA -0.168 4.461 4.640 -0.020 0.000 0.199 66 D C 2.311 178.527 176.300 -0.140 0.000 0.984 66 D CA 1.045 54.976 54.000 -0.114 0.000 0.834 66 D CB -0.179 40.486 40.800 -0.224 0.000 0.955 66 D HN 0.103 nan 8.370 nan 0.000 0.465 67 I N 0.266 120.715 120.570 -0.201 0.000 2.163 67 I HA -0.162 3.996 4.170 -0.020 0.000 0.240 67 I C 2.389 178.474 176.117 -0.053 0.000 1.081 67 I CA 0.615 61.838 61.300 -0.130 0.000 1.353 67 I CB -1.027 36.913 38.000 -0.100 0.000 1.054 67 I HN 0.086 nan 8.210 nan 0.000 0.407 68 L N 0.802 122.004 121.223 -0.034 0.000 1.989 68 L HA -0.176 4.153 4.340 -0.020 0.000 0.211 68 L C 2.532 179.419 176.870 0.029 0.000 1.071 68 L CA 1.760 56.605 54.840 0.009 0.000 0.749 68 L CB -0.637 41.456 42.059 0.055 0.000 0.890 68 L HN -0.036 nan 8.230 nan 0.000 0.431 69 V N 0.284 120.222 119.914 0.041 0.000 2.287 69 V HA -0.260 3.849 4.120 -0.020 0.000 0.248 69 V C 2.647 178.772 176.094 0.053 0.000 1.053 69 V CA 1.895 64.217 62.300 0.037 0.000 1.027 69 V CB -1.736 30.100 31.823 0.022 0.000 0.646 69 V HN 0.673 nan 8.190 nan 0.000 0.447 70 G N -0.976 107.841 108.800 0.028 0.000 2.476 70 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.218 70 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.218 70 G C 1.480 176.392 174.900 0.020 0.000 1.164 70 G CA 1.042 46.154 45.100 0.020 0.000 0.768 70 G HN 0.573 nan 8.290 nan 0.000 0.560 71 Q N -0.187 119.620 119.800 0.012 0.000 2.050 71 Q HA -0.017 4.312 4.340 -0.020 0.000 0.202 71 Q C 2.668 178.693 176.000 0.042 0.000 0.980 71 Q CA 1.099 56.910 55.803 0.014 0.000 0.840 71 Q CB -0.238 28.503 28.738 0.004 0.000 0.898 71 Q HN 0.519 nan 8.270 nan 0.000 0.424 72 I N 0.185 120.783 120.570 0.047 0.000 2.163 72 I HA -0.364 3.794 4.170 -0.020 0.000 0.243 72 I C 2.512 178.675 176.117 0.077 0.000 1.085 72 I CA 1.691 63.018 61.300 0.045 0.000 1.347 72 I CB -0.456 37.561 38.000 0.027 0.000 1.044 72 I HN 0.369 nan 8.210 nan 0.000 0.408 73 H N 0.401 119.449 119.070 -0.037 0.000 2.319 73 H HA -0.296 4.248 4.556 -0.020 0.000 0.297 73 H C 1.939 177.236 175.328 -0.051 0.000 1.097 73 H CA 2.274 58.279 56.048 -0.071 0.000 1.285 73 H CB 0.044 29.782 29.762 -0.040 0.000 1.368 73 H HN 0.340 nan 8.280 nan 0.000 0.495 74 D N -0.464 120.048 120.400 0.188 0.000 2.123 74 D HA -0.064 4.564 4.640 -0.020 0.000 0.200 74 D C 2.316 178.708 176.300 0.153 0.000 0.976 74 D CA 1.186 55.292 54.000 0.178 0.000 0.831 74 D CB -0.206 40.625 40.800 0.051 0.000 0.974 74 D HN 0.520 nan 8.370 nan 0.000 0.469 75 A N 0.625 123.499 122.820 0.089 0.000 1.908 75 A HA -0.159 4.149 4.320 -0.020 0.000 0.218 75 A C 2.103 179.723 177.584 0.060 0.000 1.181 75 A CA 0.891 52.965 52.037 0.061 0.000 0.627 75 A CB -0.877 18.145 19.000 0.036 0.000 0.818 75 A HN 0.353 nan 8.150 nan 0.000 0.445 76 L N -0.322 120.922 121.223 0.035 0.000 1.997 76 L HA -0.232 4.096 4.340 -0.020 0.000 0.216 76 L C 2.431 179.305 176.870 0.007 0.000 1.074 76 L CA 2.378 57.205 54.840 -0.022 0.000 0.763 76 L CB -1.591 40.400 42.059 -0.114 0.000 0.890 76 L HN 0.523 nan 8.230 nan 0.000 0.434 77 H N -0.371 118.746 119.070 0.078 0.000 2.319 77 H HA -0.159 4.385 4.556 -0.020 0.000 0.299 77 H C 2.404 177.754 175.328 0.035 0.000 1.092 77 H CA 1.713 57.799 56.048 0.065 0.000 1.302 77 H CB -0.274 29.539 29.762 0.085 0.000 1.373 77 H HN 0.323 nan 8.280 nan 0.000 0.497 78 L N -0.051 121.271 121.223 0.166 0.000 2.042 78 L HA -0.190 4.138 4.340 -0.020 0.000 0.210 78 L C 2.916 179.823 176.870 0.062 0.000 1.076 78 L CA 1.066 55.959 54.840 0.089 0.000 0.749 78 L CB -0.631 41.466 42.059 0.063 0.000 0.893 78 L HN 0.221 nan 8.230 nan 0.000 0.432 79 A N 0.587 123.438 122.820 0.052 0.000 1.902 79 A HA -0.240 4.068 4.320 -0.020 0.000 0.217 79 A C 1.964 179.568 177.584 0.032 0.000 1.181 79 A CA 2.200 54.256 52.037 0.031 0.000 0.623 79 A CB -0.869 18.141 19.000 0.017 0.000 0.818 79 A HN 0.547 nan 8.150 nan 0.000 0.443 80 N N -0.340 118.386 118.700 0.044 0.000 2.381 80 N HA -0.101 4.627 4.740 -0.020 0.000 0.182 80 N C 1.079 176.618 175.510 0.050 0.000 1.025 80 N CA 0.997 54.075 53.050 0.045 0.000 0.888 80 N CB -0.075 38.451 38.487 0.065 0.000 0.965 80 N HN 0.612 nan 8.380 nan 0.000 0.438 81 E N -0.398 119.836 120.200 0.056 0.000 2.437 81 E HA 0.091 4.430 4.350 -0.020 0.000 0.189 81 E C 1.035 177.651 176.600 0.027 0.000 1.054 81 E CA -0.026 56.398 56.400 0.041 0.000 0.874 81 E CB 0.311 30.035 29.700 0.040 0.000 1.011 81 E HN 0.421 nan 8.360 nan 0.000 0.474 82 G N 2.245 111.060 108.800 0.025 0.000 2.284 82 G HA2 -0.363 3.585 3.960 -0.020 0.000 0.261 82 G HA3 -0.363 3.585 3.960 -0.020 0.000 0.261 82 G C 0.435 175.345 174.900 0.017 0.000 0.997 82 G CA 0.190 45.301 45.100 0.018 0.000 0.621 82 G HN 0.243 nan 8.290 nan 0.000 0.534 83 K N 1.465 121.877 120.400 0.020 0.000 2.034 83 K HA 0.360 4.668 4.320 -0.020 0.000 0.225 83 K C 1.743 178.353 176.600 0.017 0.000 1.190 83 K CA 0.033 56.330 56.287 0.017 0.000 1.152 83 K CB 0.531 33.043 32.500 0.019 0.000 1.300 83 K HN 0.224 nan 8.250 nan 0.000 0.268 84 V N 1.762 121.684 119.914 0.014 0.000 2.332 84 V HA -0.295 3.813 4.120 -0.020 0.000 0.248 84 V C 2.239 178.339 176.094 0.012 0.000 1.055 84 V CA 1.649 63.956 62.300 0.012 0.000 1.038 84 V CB -0.340 31.488 31.823 0.010 0.000 0.651 84 V HN 0.611 nan 8.190 nan 0.000 0.450 85 K N 0.352 120.758 120.400 0.010 0.000 1.985 85 K HA -0.170 4.138 4.320 -0.020 0.000 0.210 85 K C 2.188 178.794 176.600 0.010 0.000 1.047 85 K CA 1.636 57.929 56.287 0.009 0.000 0.932 85 K CB -0.355 32.150 32.500 0.007 0.000 0.716 85 K HN 0.634 nan 8.250 nan 0.000 0.439 86 E N 0.853 121.060 120.200 0.011 0.000 2.333 86 E HA -0.144 4.194 4.350 -0.020 0.000 0.198 86 E C 1.678 178.287 176.600 0.016 0.000 1.007 86 E CA 1.056 57.463 56.400 0.012 0.000 0.845 86 E CB -0.168 29.539 29.700 0.012 0.000 0.766 86 E HN 0.255 nan 8.360 nan 0.000 0.507 87 A N 1.449 124.280 122.820 0.018 0.000 1.930 87 A HA -0.143 4.166 4.320 -0.020 0.000 0.215 87 A C 2.212 179.806 177.584 0.017 0.000 1.176 87 A CA 1.124 53.174 52.037 0.022 0.000 0.632 87 A CB -0.356 18.658 19.000 0.023 0.000 0.819 87 A HN 0.215 nan 8.150 nan 0.000 0.445 88 Q N -0.506 119.302 119.800 0.013 0.000 2.119 88 Q HA -0.052 4.277 4.340 -0.020 0.000 0.201 88 Q C 2.380 178.386 176.000 0.010 0.000 0.972 88 Q CA 1.173 56.982 55.803 0.011 0.000 0.847 88 Q CB -0.351 28.393 28.738 0.009 0.000 0.903 88 Q HN 0.680 nan 8.270 nan 0.000 0.433 89 A N 1.250 124.076 122.820 0.010 0.000 1.877 89 A HA -0.149 4.159 4.320 -0.020 0.000 0.216 89 A C 2.336 179.925 177.584 0.008 0.000 1.186 89 A CA 1.594 53.636 52.037 0.008 0.000 0.620 89 A CB -0.926 18.078 19.000 0.007 0.000 0.822 89 A HN 0.399 nan 8.150 nan 0.000 0.443 90 A N -0.078 122.749 122.820 0.012 0.000 1.917 90 A HA 0.042 4.350 4.320 -0.020 0.000 0.219 90 A C 2.519 180.109 177.584 0.011 0.000 1.182 90 A CA 2.529 54.574 52.037 0.013 0.000 0.633 90 A CB -1.094 17.918 19.000 0.021 0.000 0.819 90 A HN 1.129 nan 8.150 nan 0.000 0.448 91 A N -1.026 121.801 122.820 0.012 0.000 1.877 91 A HA -0.152 4.157 4.320 -0.020 0.000 0.216 91 A C 2.058 179.647 177.584 0.007 0.000 1.186 91 A CA 1.733 53.777 52.037 0.010 0.000 0.620 91 A CB -0.483 18.524 19.000 0.011 0.000 0.822 91 A HN 0.457 nan 8.150 nan 0.000 0.443 92 E N 0.202 120.406 120.200 0.007 0.000 2.058 92 E HA -0.224 4.114 4.350 -0.020 0.000 0.194 92 E C 2.135 178.736 176.600 0.001 0.000 0.997 92 E CA 1.659 58.062 56.400 0.005 0.000 0.801 92 E CB -0.348 29.355 29.700 0.005 0.000 0.746 92 E HN 0.799 nan 8.360 nan 0.000 0.450 93 Q N -0.013 119.787 119.800 0.001 0.000 2.437 93 Q HA -0.034 4.294 4.340 -0.020 0.000 0.210 93 Q C 2.349 178.344 176.000 -0.007 0.000 0.972 93 Q CA 0.316 56.118 55.803 -0.003 0.000 0.903 93 Q CB -0.010 28.727 28.738 -0.001 0.000 0.967 93 Q HN 0.279 nan 8.270 nan 0.000 0.486 94 L N 0.729 121.949 121.223 -0.006 0.000 2.083 94 L HA -0.213 4.116 4.340 -0.020 0.000 0.209 94 L C 2.116 178.971 176.870 -0.025 0.000 1.083 94 L CA 1.242 56.076 54.840 -0.011 0.000 0.752 94 L CB -0.322 41.735 42.059 -0.003 0.000 0.899 94 L HN 0.204 nan 8.230 nan 0.000 0.433 95 K N -0.541 119.846 120.400 -0.021 0.000 2.127 95 K HA -0.215 4.093 4.320 -0.020 0.000 0.208 95 K C 1.953 178.523 176.600 -0.050 0.000 1.047 95 K CA 1.944 58.211 56.287 -0.033 0.000 0.927 95 K CB -0.516 31.976 32.500 -0.015 0.000 0.716 95 K HN 0.320 nan 8.250 nan 0.000 0.450 96 T N 0.800 115.333 114.554 -0.035 0.000 2.699 96 T HA -0.175 4.163 4.350 -0.020 0.000 0.268 96 T C 1.947 176.614 174.700 -0.055 0.000 1.036 96 T CA 2.009 64.088 62.100 -0.035 0.000 1.147 96 T CB -0.401 68.454 68.868 -0.022 0.000 0.862 96 T HN 0.333 nan 8.240 nan 0.000 0.446 97 T N 1.255 115.773 114.554 -0.060 0.000 2.737 97 T HA -0.107 4.232 4.350 -0.020 0.000 0.265 97 T C 2.372 176.986 174.700 -0.144 0.000 1.038 97 T CA 1.302 63.355 62.100 -0.079 0.000 1.144 97 T CB -0.686 68.145 68.868 -0.062 0.000 0.866 97 T HN 0.493 nan 8.240 nan 0.000 0.434 98 C N 1.930 121.128 119.300 -0.169 0.000 2.393 98 C HA -0.138 4.310 4.460 -0.020 0.000 0.276 98 C C 2.606 177.279 174.990 -0.528 0.000 1.215 98 C CA 0.709 59.532 59.018 -0.325 0.000 1.743 98 C CB -1.634 25.968 27.740 -0.230 0.000 2.044 98 C HN 0.653 nan 8.230 nan 0.000 0.464 99 N N 1.423 119.951 118.700 -0.286 0.000 2.007 99 N HA -0.174 4.554 4.740 -0.020 0.000 0.197 99 N C 2.019 177.467 175.510 -0.103 0.000 1.050 99 N CA 1.427 54.380 53.050 -0.162 0.000 0.856 99 N CB -0.404 38.050 38.487 -0.055 0.000 1.050 99 N HN 0.523 nan 8.380 nan 0.000 0.423 100 A N 1.019 123.789 122.820 -0.083 0.000 1.923 100 A HA -0.354 3.954 4.320 -0.020 0.000 0.222 100 A C 2.607 180.180 177.584 -0.017 0.000 1.258 100 A CA 2.118 54.129 52.037 -0.044 0.000 0.670 100 A CB -1.590 17.386 19.000 -0.039 0.000 0.834 100 A HN 0.653 nan 8.150 nan 0.000 0.470 101 C N -1.168 118.114 119.300 -0.030 0.000 2.446 101 C HA -0.102 4.346 4.460 -0.020 0.000 0.277 101 C C 2.531 177.668 174.990 0.245 0.000 1.275 101 C CA 1.342 60.426 59.018 0.110 0.000 1.727 101 C CB -1.756 25.986 27.740 0.003 0.000 2.010 101 C HN 0.731 nan 8.230 nan 0.000 0.486 102 H N -0.592 118.522 119.070 0.073 0.000 2.387 102 H HA -0.172 4.370 4.556 -0.024 0.000 0.299 102 H C 2.366 177.705 175.328 0.018 0.000 1.099 102 H CA 1.720 57.810 56.048 0.071 0.000 1.315 102 H CB 0.033 29.826 29.762 0.052 0.000 1.380 102 H HN 0.497 nan 8.280 nan 0.000 0.513 103 Q N 0.992 120.853 119.800 0.102 0.000 1.993 103 Q HA -0.103 4.225 4.340 -0.020 0.000 0.202 103 Q C 2.198 178.140 176.000 -0.096 0.000 0.984 103 Q CA 1.400 57.205 55.803 0.002 0.000 0.837 103 Q CB 0.064 28.787 28.738 -0.024 0.000 0.902 103 Q HN 0.376 nan 8.270 nan 0.000 0.423 104 K N -0.958 119.310 120.400 -0.219 0.000 2.057 104 K HA -0.130 4.178 4.320 -0.020 0.000 0.207 104 K C 0.738 176.877 176.600 -0.769 0.000 1.049 104 K CA 1.382 57.300 56.287 -0.614 0.000 0.931 104 K CB 0.049 31.950 32.500 -0.999 0.000 0.714 104 K HN 0.315 nan 8.250 nan 0.000 0.440 105 Y N -0.622 119.736 120.300 0.098 0.000 2.707 105 Y HA 0.287 4.836 4.550 -0.002 0.000 0.249 105 Y C 0.516 176.442 175.900 0.043 0.000 1.166 105 Y CA -0.798 57.339 58.100 0.061 0.000 1.184 105 Y CB 0.577 39.082 38.460 0.076 0.000 1.240 105 Y HN -0.109 nan 8.280 nan 0.000 0.547 106 R N 0.000 120.580 120.500 0.133 0.000 2.786 106 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 106 R CA 0.000 56.129 56.100 0.048 0.000 0.921 106 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535