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 1m6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNWETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTRNA DATA SEQUENCE YIQKYL 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N -0.174 120.242 120.400 0.027 0.000 2.358 2 D HA 0.551 5.190 4.640 -0.001 0.000 0.253 2 D C 0.697 177.041 176.300 0.073 0.000 1.288 2 D CA -0.385 53.639 54.000 0.039 0.000 0.950 2 D CB 0.488 41.309 40.800 0.035 0.000 1.197 2 D HN 0.400 nan 8.370 nan 0.000 0.550 3 L N 1.913 123.190 121.223 0.091 0.000 2.083 3 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 3 L C 1.956 178.952 176.870 0.210 0.000 1.083 3 L CA 0.749 55.689 54.840 0.167 0.000 0.752 3 L CB -0.130 42.036 42.059 0.179 0.000 0.899 3 L HN 0.445 nan 8.230 nan 0.000 0.433 4 E N -0.009 120.266 120.200 0.125 0.000 2.153 4 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 4 E C 1.618 178.339 176.600 0.202 0.000 0.988 4 E CA 1.377 57.866 56.400 0.148 0.000 0.811 4 E CB -0.226 29.510 29.700 0.060 0.000 0.746 4 E HN 0.510 nan 8.360 nan 0.000 0.466 5 D N 0.705 121.191 120.400 0.144 0.000 2.084 5 D HA -0.101 4.539 4.640 -0.001 0.000 0.196 5 D C 1.464 177.845 176.300 0.135 0.000 0.985 5 D CA 1.359 55.429 54.000 0.116 0.000 0.826 5 D CB -0.167 40.678 40.800 0.075 0.000 0.978 5 D HN 0.143 nan 8.370 nan 0.000 0.456 6 N N -0.611 118.180 118.700 0.151 0.000 2.244 6 N HA -0.123 4.616 4.740 -0.001 0.000 0.183 6 N C 1.551 177.176 175.510 0.192 0.000 1.016 6 N CA 0.334 53.466 53.050 0.137 0.000 0.866 6 N CB -0.155 38.405 38.487 0.122 0.000 0.980 6 N HN 0.366 nan 8.380 nan 0.000 0.430 7 W N 2.296 123.640 121.300 0.074 0.000 2.402 7 W HA -0.092 4.568 4.660 0.000 0.000 0.286 7 W C 1.325 177.878 176.519 0.058 0.000 1.221 7 W CA 1.098 58.493 57.345 0.084 0.000 1.257 7 W CB 0.184 29.701 29.460 0.094 0.000 1.120 7 W HN 0.123 nan 8.180 nan 0.000 0.551 8 E N -0.425 119.909 120.200 0.224 0.000 2.072 8 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 8 E C 2.024 178.642 176.600 0.030 0.000 0.982 8 E CA 1.844 58.316 56.400 0.120 0.000 0.803 8 E CB -0.934 28.836 29.700 0.117 0.000 0.755 8 E HN 0.149 nan 8.360 nan 0.000 0.453 9 T N 2.311 116.883 114.554 0.030 0.000 2.684 9 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 9 T C 2.157 176.830 174.700 -0.046 0.000 1.036 9 T CA 0.973 63.072 62.100 -0.001 0.000 1.148 9 T CB -0.290 68.584 68.868 0.010 0.000 0.863 9 T HN 0.079 nan 8.240 nan 0.000 0.436 10 L N 0.646 121.815 121.223 -0.091 0.000 2.046 10 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 10 L C 2.547 179.309 176.870 -0.180 0.000 1.077 10 L CA 1.262 56.004 54.840 -0.163 0.000 0.747 10 L CB -0.609 41.283 42.059 -0.280 0.000 0.896 10 L HN 0.215 nan 8.230 nan 0.000 0.432 11 N N -0.151 118.430 118.700 -0.198 0.000 2.106 11 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 11 N C 1.498 176.966 175.510 -0.070 0.000 1.029 11 N CA 1.289 54.254 53.050 -0.141 0.000 0.848 11 N CB -0.120 38.307 38.487 -0.100 0.000 1.007 11 N HN 0.212 nan 8.380 nan 0.000 0.423 12 D N 0.120 120.494 120.400 -0.043 0.000 2.117 12 D HA -0.084 4.555 4.640 -0.001 0.000 0.197 12 D C 1.276 177.558 176.300 -0.030 0.000 0.987 12 D CA 0.809 54.795 54.000 -0.023 0.000 0.829 12 D CB -0.367 40.428 40.800 -0.008 0.000 0.961 12 D HN 0.300 nan 8.370 nan 0.000 0.460 13 N N 0.399 119.074 118.700 -0.040 0.000 2.396 13 N HA -0.038 4.701 4.740 -0.001 0.000 0.180 13 N C 2.040 177.523 175.510 -0.045 0.000 1.028 13 N CA 0.147 53.174 53.050 -0.038 0.000 0.893 13 N CB 0.081 38.544 38.487 -0.039 0.000 0.967 13 N HN 0.255 nan 8.380 nan 0.000 0.440 14 L N 0.832 122.019 121.223 -0.059 0.000 2.093 14 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 14 L C 2.430 179.276 176.870 -0.040 0.000 1.085 14 L CA 1.014 55.819 54.840 -0.058 0.000 0.755 14 L CB -0.176 41.837 42.059 -0.076 0.000 0.904 14 L HN 0.006 nan 8.230 nan 0.000 0.435 15 K N 0.034 120.414 120.400 -0.034 0.000 2.057 15 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 15 K C 1.835 178.423 176.600 -0.019 0.000 1.050 15 K CA 1.331 57.604 56.287 -0.023 0.000 0.935 15 K CB -0.406 32.084 32.500 -0.017 0.000 0.715 15 K HN 0.026 nan 8.250 nan 0.000 0.439 16 V N 1.023 120.925 119.914 -0.020 0.000 2.287 16 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 16 V C 2.248 178.331 176.094 -0.018 0.000 1.053 16 V CA 2.022 64.312 62.300 -0.017 0.000 1.027 16 V CB -0.402 31.410 31.823 -0.017 0.000 0.646 16 V HN 0.283 nan 8.190 nan 0.000 0.447 17 I N -0.143 120.414 120.570 -0.023 0.000 2.179 17 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 17 I C 2.627 178.732 176.117 -0.020 0.000 1.088 17 I CA 1.983 63.269 61.300 -0.022 0.000 1.357 17 I CB -0.421 37.562 38.000 -0.028 0.000 1.051 17 I HN 0.404 nan 8.210 nan 0.000 0.409 18 E N 1.197 121.384 120.200 -0.020 0.000 2.118 18 E HA -0.242 4.107 4.350 -0.001 0.000 0.195 18 E C 1.575 178.167 176.600 -0.013 0.000 0.992 18 E CA 1.226 57.616 56.400 -0.017 0.000 0.804 18 E CB 0.217 29.907 29.700 -0.017 0.000 0.741 18 E HN 0.263 nan 8.360 nan 0.000 0.458 19 K N 0.005 120.397 120.400 -0.012 0.000 2.404 19 K HA 0.216 4.535 4.320 -0.001 0.000 0.194 19 K C 0.273 176.868 176.600 -0.009 0.000 1.023 19 K CA 0.372 56.654 56.287 -0.009 0.000 1.094 19 K CB 0.452 32.947 32.500 -0.008 0.000 0.841 19 K HN 0.109 nan 8.250 nan 0.000 0.523 20 A N 1.758 124.571 122.820 -0.011 0.000 2.466 20 A HA 0.038 4.357 4.320 -0.001 0.000 0.238 20 A C 0.395 177.973 177.584 -0.009 0.000 1.074 20 A CA 0.253 52.284 52.037 -0.010 0.000 0.774 20 A CB 0.227 19.220 19.000 -0.012 0.000 1.015 20 A HN 0.134 nan 8.150 nan 0.000 0.498 21 D N -0.442 119.953 120.400 -0.008 0.000 2.449 21 D HA 0.094 4.734 4.640 -0.001 0.000 0.210 21 D C -0.301 175.995 176.300 -0.007 0.000 1.094 21 D CA 0.581 54.577 54.000 -0.007 0.000 0.846 21 D CB 0.180 40.976 40.800 -0.006 0.000 1.003 21 D HN 0.775 nan 8.370 nan 0.000 0.504 22 N N -1.153 117.542 118.700 -0.008 0.000 2.525 22 N HA 0.443 5.182 4.740 -0.001 0.000 0.270 22 N C 0.444 175.949 175.510 -0.009 0.000 1.321 22 N CA -0.647 52.398 53.050 -0.008 0.000 0.797 22 N CB 1.314 39.797 38.487 -0.007 0.000 1.529 22 N HN -0.237 nan 8.380 nan 0.000 0.491 23 A N 0.349 123.164 122.820 -0.009 0.000 1.933 23 A HA 0.026 4.346 4.320 -0.001 0.000 0.218 23 A C 2.096 179.674 177.584 -0.010 0.000 1.175 23 A CA 2.039 54.070 52.037 -0.010 0.000 0.628 23 A CB -1.497 17.498 19.000 -0.009 0.000 0.814 23 A HN 0.882 nan 8.150 nan 0.000 0.444 24 A N -0.568 122.247 122.820 -0.009 0.000 1.902 24 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 24 A C 2.117 179.695 177.584 -0.010 0.000 1.181 24 A CA 1.687 53.718 52.037 -0.009 0.000 0.623 24 A CB -0.560 18.436 19.000 -0.007 0.000 0.818 24 A HN 0.674 nan 8.150 nan 0.000 0.443 25 Q N -0.569 119.226 119.800 -0.010 0.000 2.079 25 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 25 Q C 2.128 178.120 176.000 -0.013 0.000 0.974 25 Q CA 1.540 57.337 55.803 -0.010 0.000 0.840 25 Q CB -0.353 28.380 28.738 -0.010 0.000 0.898 25 Q HN 0.493 nan 8.270 nan 0.000 0.430 26 V N 1.337 121.243 119.914 -0.014 0.000 2.343 26 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 26 V C 2.112 178.196 176.094 -0.017 0.000 1.051 26 V CA 1.739 64.029 62.300 -0.016 0.000 1.036 26 V CB -0.432 31.381 31.823 -0.016 0.000 0.654 26 V HN 0.283 nan 8.190 nan 0.000 0.451 27 K N -0.181 120.210 120.400 -0.015 0.000 2.032 27 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 27 K C 1.941 178.532 176.600 -0.015 0.000 1.048 27 K CA 1.871 58.149 56.287 -0.015 0.000 0.927 27 K CB -0.322 32.170 32.500 -0.013 0.000 0.712 27 K HN 0.460 nan 8.250 nan 0.000 0.441 28 D N 0.412 120.804 120.400 -0.013 0.000 2.117 28 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 28 D C 1.774 178.065 176.300 -0.015 0.000 0.987 28 D CA 1.331 55.323 54.000 -0.013 0.000 0.829 28 D CB -0.224 40.569 40.800 -0.011 0.000 0.961 28 D HN 0.221 nan 8.370 nan 0.000 0.460 29 A N 0.616 123.426 122.820 -0.017 0.000 1.898 29 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 29 A C 2.379 179.948 177.584 -0.025 0.000 1.181 29 A CA 0.839 52.863 52.037 -0.021 0.000 0.620 29 A CB -0.807 18.179 19.000 -0.023 0.000 0.819 29 A HN 0.199 nan 8.150 nan 0.000 0.442 30 L N -0.577 120.631 121.223 -0.025 0.000 2.083 30 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 30 L C 2.777 179.632 176.870 -0.024 0.000 1.083 30 L CA 1.712 56.535 54.840 -0.028 0.000 0.752 30 L CB -0.852 41.191 42.059 -0.026 0.000 0.899 30 L HN 0.363 nan 8.230 nan 0.000 0.433 31 T N -0.684 113.858 114.554 -0.020 0.000 2.684 31 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 31 T C 1.937 176.627 174.700 -0.017 0.000 1.036 31 T CA 1.059 63.148 62.100 -0.017 0.000 1.148 31 T CB -0.054 68.805 68.868 -0.014 0.000 0.863 31 T HN 0.156 nan 8.240 nan 0.000 0.436 32 K N 1.004 121.393 120.400 -0.018 0.000 2.097 32 K HA 0.130 4.449 4.320 -0.001 0.000 0.206 32 K C 2.232 178.820 176.600 -0.020 0.000 1.049 32 K CA 1.040 57.317 56.287 -0.016 0.000 0.933 32 K CB -0.477 32.014 32.500 -0.015 0.000 0.717 32 K HN 0.440 nan 8.250 nan 0.000 0.442 33 M N -0.148 119.436 119.600 -0.026 0.000 2.175 33 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 33 M C 2.380 178.668 176.300 -0.021 0.000 1.063 33 M CA 1.308 56.589 55.300 -0.032 0.000 1.119 33 M CB -0.238 32.335 32.600 -0.045 0.000 1.377 33 M HN 0.056 nan 8.290 nan 0.000 0.415 34 R N 0.573 121.060 120.500 -0.021 0.000 2.073 34 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 34 R C 2.219 178.508 176.300 -0.018 0.000 1.134 34 R CA 1.644 57.734 56.100 -0.017 0.000 0.952 34 R CB -0.247 30.041 30.300 -0.019 0.000 0.850 34 R HN 0.353 nan 8.270 nan 0.000 0.433 35 A N 0.606 123.414 122.820 -0.019 0.000 1.902 35 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 35 A C 2.320 179.889 177.584 -0.026 0.000 1.181 35 A CA 1.716 53.740 52.037 -0.021 0.000 0.623 35 A CB -0.743 18.248 19.000 -0.016 0.000 0.818 35 A HN 0.533 nan 8.150 nan 0.000 0.443 36 A N -0.189 122.620 122.820 -0.018 0.000 1.902 36 A HA 0.181 4.500 4.320 -0.001 0.000 0.217 36 A C 2.502 180.066 177.584 -0.033 0.000 1.181 36 A CA 2.037 54.067 52.037 -0.012 0.000 0.623 36 A CB -0.992 18.010 19.000 0.003 0.000 0.818 36 A HN 1.050 nan 8.150 nan 0.000 0.443 37 A N -0.244 122.567 122.820 -0.015 0.000 1.933 37 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 37 A C 2.140 179.612 177.584 -0.186 0.000 1.175 37 A CA 1.420 53.451 52.037 -0.009 0.000 0.628 37 A CB -0.591 18.484 19.000 0.124 0.000 0.814 37 A HN 0.473 nan 8.150 nan 0.000 0.444 38 L N -0.524 120.636 121.223 -0.105 0.000 2.083 38 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 38 L C 1.985 178.767 176.870 -0.145 0.000 1.083 38 L CA 1.376 56.150 54.840 -0.111 0.000 0.752 38 L CB -0.602 41.422 42.059 -0.057 0.000 0.899 38 L HN 0.321 nan 8.230 nan 0.000 0.433 39 D N 0.163 120.486 120.400 -0.128 0.000 2.103 39 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 39 D C 2.279 178.484 176.300 -0.157 0.000 0.978 39 D CA 1.432 55.371 54.000 -0.102 0.000 0.829 39 D CB -0.048 40.721 40.800 -0.052 0.000 0.981 39 D HN 0.254 nan 8.370 nan 0.000 0.464 40 A N 0.927 123.587 122.820 -0.266 0.000 1.940 40 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 40 A C 2.104 179.331 177.584 -0.594 0.000 1.176 40 A CA 1.772 53.587 52.037 -0.370 0.000 0.631 40 A CB -0.784 17.936 19.000 -0.465 0.000 0.814 40 A HN 0.259 nan 8.150 nan 0.000 0.446 41 Q N -0.269 119.005 119.800 -0.876 0.000 2.291 41 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 41 Q C 1.377 177.353 176.000 -0.041 0.000 0.976 41 Q CA 1.646 57.111 55.803 -0.564 0.000 0.875 41 Q CB -0.067 28.462 28.738 -0.347 0.000 0.927 41 Q HN 0.688 nan 8.270 nan 0.000 0.450 42 K N -0.654 119.718 120.400 -0.046 0.000 2.367 42 K HA 0.225 4.544 4.320 -0.001 0.000 0.194 42 K C 0.233 176.860 176.600 0.046 0.000 1.027 42 K CA 0.085 56.385 56.287 0.022 0.000 1.075 42 K CB 0.734 33.227 32.500 -0.013 0.000 0.845 42 K HN 0.114 nan 8.250 nan 0.000 0.529 43 A N 1.059 123.926 122.820 0.079 0.000 2.246 43 A HA 0.385 4.704 4.320 -0.001 0.000 0.291 43 A C -0.193 177.347 177.584 -0.073 0.000 1.103 43 A CA -0.162 51.895 52.037 0.033 0.000 0.844 43 A CB 0.612 19.648 19.000 0.060 0.000 1.136 43 A HN 0.040 nan 8.150 nan 0.000 0.500 44 T N 2.999 117.452 114.554 -0.168 0.000 2.833 44 T HA 0.518 4.867 4.350 -0.001 0.000 0.297 44 T C -2.636 171.870 174.700 -0.324 0.000 1.015 44 T CA -0.758 61.146 62.100 -0.327 0.000 0.963 44 T CB 1.140 69.888 68.868 -0.199 0.000 0.955 44 T HN 0.576 nan 8.240 nan 0.000 0.449 45 P HA 0.135 nan 4.420 nan 0.000 0.269 45 P C -1.860 175.339 177.300 -0.168 0.000 1.215 45 P CA -1.259 61.684 63.100 -0.263 0.000 0.780 45 P CB 0.603 32.150 31.700 -0.256 0.000 0.898 46 P HA -0.203 nan 4.420 nan 0.000 0.216 46 P C 0.933 178.203 177.300 -0.051 0.000 1.154 46 P CA 1.891 64.954 63.100 -0.061 0.000 0.865 46 P CB -0.032 31.644 31.700 -0.040 0.000 0.789 47 K N -0.564 119.822 120.400 -0.023 0.000 2.504 47 K HA 0.087 4.407 4.320 -0.001 0.000 0.195 47 K C 1.781 178.363 176.600 -0.029 0.000 1.036 47 K CA 0.484 56.776 56.287 0.009 0.000 0.984 47 K CB -0.335 32.220 32.500 0.093 0.000 0.788 47 K HN 0.367 nan 8.250 nan 0.000 0.488 48 L N -0.045 121.109 121.223 -0.115 0.000 2.906 48 L HA 0.170 4.510 4.340 -0.001 0.000 0.255 48 L C 1.313 178.099 176.870 -0.141 0.000 1.166 48 L CA -0.070 54.671 54.840 -0.165 0.000 0.977 48 L CB 0.203 42.063 42.059 -0.332 0.000 1.313 48 L HN 0.064 nan 8.230 nan 0.000 0.549 49 E N 1.158 121.292 120.200 -0.109 0.000 2.153 49 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 49 E C 1.204 177.765 176.600 -0.064 0.000 0.988 49 E CA 1.577 57.925 56.400 -0.088 0.000 0.811 49 E CB 0.054 29.713 29.700 -0.068 0.000 0.746 49 E HN 0.583 nan 8.360 nan 0.000 0.466 50 D N 0.489 120.858 120.400 -0.052 0.000 2.347 50 D HA -0.051 4.589 4.640 -0.001 0.000 0.213 50 D C 0.580 176.857 176.300 -0.037 0.000 0.985 50 D CA 0.359 54.336 54.000 -0.037 0.000 0.879 50 D CB 0.172 40.956 40.800 -0.026 0.000 0.919 50 D HN -0.120 nan 8.370 nan 0.000 0.526 51 K N 0.965 121.334 120.400 -0.051 0.000 2.107 51 K HA 0.196 4.515 4.320 -0.001 0.000 0.251 51 K C 0.199 176.770 176.600 -0.048 0.000 1.012 51 K CA -0.440 55.818 56.287 -0.048 0.000 0.920 51 K CB 1.347 33.807 32.500 -0.067 0.000 1.033 51 K HN -0.016 nan 8.250 nan 0.000 0.478 52 S N 1.094 116.774 115.700 -0.034 0.000 2.564 52 S HA 0.130 4.599 4.470 -0.001 0.000 0.278 52 S C -1.720 172.860 174.600 -0.033 0.000 1.333 52 S CA -1.208 56.976 58.200 -0.027 0.000 1.048 52 S CB 0.494 63.685 63.200 -0.014 0.000 0.900 52 S HN 0.203 nan 8.310 nan 0.000 0.505 53 P HA 0.029 nan 4.420 nan 0.000 0.225 53 P C -0.287 177.010 177.300 -0.004 0.000 1.148 53 P CA 0.964 64.049 63.100 -0.024 0.000 0.779 53 P CB 0.067 31.757 31.700 -0.016 0.000 0.780 54 D N -2.056 118.344 120.400 0.000 0.000 2.395 54 D HA 0.017 4.656 4.640 -0.001 0.000 0.213 54 D C 0.386 176.694 176.300 0.013 0.000 1.110 54 D CA 0.042 54.050 54.000 0.013 0.000 0.835 54 D CB -0.149 40.658 40.800 0.012 0.000 0.965 54 D HN 0.114 nan 8.370 nan 0.000 0.505 55 S N 0.171 115.872 115.700 0.002 0.000 2.576 55 S HA 0.084 4.553 4.470 -0.001 0.000 0.272 55 S C -1.609 173.003 174.600 0.021 0.000 1.352 55 S CA -0.876 57.326 58.200 0.003 0.000 1.021 55 S CB 1.214 64.405 63.200 -0.015 0.000 0.887 55 S HN -0.173 nan 8.310 nan 0.000 0.542 56 P HA -0.036 nan 4.420 nan 0.000 0.218 56 P C 1.041 178.388 177.300 0.079 0.000 1.149 56 P CA 1.061 64.192 63.100 0.053 0.000 0.817 56 P CB 0.037 31.766 31.700 0.048 0.000 0.785 57 E N -1.275 118.957 120.200 0.054 0.000 2.047 57 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 57 E C 1.959 178.519 176.600 -0.067 0.000 0.987 57 E CA 1.238 57.657 56.400 0.031 0.000 0.799 57 E CB -0.850 28.822 29.700 -0.046 0.000 0.752 57 E HN 0.113 nan 8.360 nan 0.000 0.449 58 M N 0.421 119.981 119.600 -0.066 0.000 2.213 58 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 58 M C 1.772 178.166 176.300 0.157 0.000 1.062 58 M CA 1.442 56.737 55.300 -0.009 0.000 1.105 58 M CB -0.579 32.001 32.600 -0.033 0.000 1.385 58 M HN 0.028 nan 8.290 nan 0.000 0.417 59 K N -0.244 120.234 120.400 0.130 0.000 2.103 59 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 59 K C 1.638 178.381 176.600 0.238 0.000 1.052 59 K CA 1.412 57.796 56.287 0.162 0.000 0.945 59 K CB -0.128 32.435 32.500 0.105 0.000 0.722 59 K HN 0.238 nan 8.250 nan 0.000 0.443 60 D N 0.462 121.017 120.400 0.258 0.000 2.097 60 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 60 D C 1.696 178.283 176.300 0.480 0.000 0.984 60 D CA 0.844 55.065 54.000 0.368 0.000 0.826 60 D CB -0.062 40.956 40.800 0.362 0.000 0.973 60 D HN 0.095 nan 8.370 nan 0.000 0.460 61 F N 1.325 121.431 119.950 0.259 0.000 2.069 61 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 61 F C 2.282 178.288 175.800 0.343 0.000 1.113 61 F CA 1.685 59.852 58.000 0.278 0.000 1.214 61 F CB -0.155 38.856 39.000 0.019 0.000 0.978 61 F HN -0.135 nan 8.300 nan 0.000 0.474 62 R N -1.334 119.376 120.500 0.350 0.000 2.092 62 R HA -0.187 4.152 4.340 -0.001 0.000 0.231 62 R C 2.156 178.552 176.300 0.160 0.000 1.119 62 R CA 1.475 57.717 56.100 0.237 0.000 0.970 62 R CB -0.852 29.598 30.300 0.250 0.000 0.864 62 R HN 0.420 nan 8.270 nan 0.000 0.440 63 H N 0.071 119.202 119.070 0.102 0.000 2.423 63 H HA -0.008 4.547 4.556 -0.002 0.000 0.297 63 H C 1.996 177.228 175.328 -0.160 0.000 1.075 63 H CA 1.598 57.662 56.048 0.026 0.000 1.342 63 H CB -0.320 29.501 29.762 0.099 0.000 1.395 63 H HN 0.256 nan 8.280 nan 0.000 0.530 64 G N -0.792 107.886 108.800 -0.203 0.000 2.442 64 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 64 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 64 G C 1.263 175.782 174.900 -0.634 0.000 1.141 64 G CA 0.796 45.495 45.100 -0.669 0.000 0.763 64 G HN 0.385 nan 8.290 nan 0.000 0.554 65 F N 1.281 121.033 119.950 -0.330 0.000 2.259 65 F HA 0.077 4.602 4.527 -0.002 0.000 0.298 65 F C 2.367 178.013 175.800 -0.257 0.000 1.088 65 F CA 0.936 58.771 58.000 -0.275 0.000 1.358 65 F CB 0.024 38.868 39.000 -0.261 0.000 1.040 65 F HN 0.067 nan 8.300 nan 0.000 0.505 66 D N 0.285 120.597 120.400 -0.147 0.000 2.144 66 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 66 D C 2.487 178.615 176.300 -0.285 0.000 0.978 66 D CA 1.244 55.127 54.000 -0.195 0.000 0.833 66 D CB -0.261 40.395 40.800 -0.242 0.000 0.961 66 D HN 0.256 nan 8.370 nan 0.000 0.470 67 I N 0.667 120.958 120.570 -0.466 0.000 2.252 67 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 67 I C 2.485 178.437 176.117 -0.275 0.000 1.102 67 I CA 0.598 61.652 61.300 -0.410 0.000 1.385 67 I CB -0.148 37.507 38.000 -0.574 0.000 1.064 67 I HN -0.031 nan 8.210 nan 0.000 0.414 68 L N -0.000 121.055 121.223 -0.280 0.000 2.017 68 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 68 L C 2.622 179.430 176.870 -0.105 0.000 1.073 68 L CA 1.180 55.908 54.840 -0.186 0.000 0.745 68 L CB -0.616 41.330 42.059 -0.187 0.000 0.894 68 L HN 0.071 nan 8.230 nan 0.000 0.432 69 V N 0.201 120.072 119.914 -0.071 0.000 2.392 69 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 69 V C 2.592 178.649 176.094 -0.062 0.000 1.059 69 V CA 1.984 64.257 62.300 -0.045 0.000 1.051 69 V CB -1.266 30.541 31.823 -0.027 0.000 0.658 69 V HN 0.603 nan 8.190 nan 0.000 0.455 70 G N -0.953 107.794 108.800 -0.088 0.000 2.418 70 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 70 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 70 G C 1.480 176.339 174.900 -0.068 0.000 1.158 70 G CA 0.770 45.823 45.100 -0.077 0.000 0.771 70 G HN 0.563 nan 8.290 nan 0.000 0.545 71 Q N -0.255 119.496 119.800 -0.082 0.000 2.119 71 Q HA 0.068 4.407 4.340 -0.001 0.000 0.201 71 Q C 2.588 178.555 176.000 -0.056 0.000 0.972 71 Q CA 0.731 56.492 55.803 -0.069 0.000 0.847 71 Q CB -0.145 28.544 28.738 -0.082 0.000 0.903 71 Q HN 0.506 nan 8.270 nan 0.000 0.433 72 I N 1.149 121.684 120.570 -0.057 0.000 2.226 72 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 72 I C 1.529 177.623 176.117 -0.037 0.000 1.100 72 I CA 1.020 62.293 61.300 -0.046 0.000 1.374 72 I CB -0.207 37.769 38.000 -0.041 0.000 1.057 72 I HN 0.147 nan 8.210 nan 0.000 0.413 73 D N 0.768 121.146 120.400 -0.036 0.000 2.144 73 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 73 D C 1.759 178.042 176.300 -0.027 0.000 0.984 73 D CA 1.126 55.108 54.000 -0.029 0.000 0.834 73 D CB -0.312 40.471 40.800 -0.029 0.000 0.955 73 D HN 0.301 nan 8.370 nan 0.000 0.465 74 D N 0.344 120.726 120.400 -0.031 0.000 2.144 74 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 74 D C 1.978 178.264 176.300 -0.025 0.000 0.978 74 D CA 1.027 55.011 54.000 -0.027 0.000 0.833 74 D CB -0.115 40.667 40.800 -0.029 0.000 0.961 74 D HN 0.135 nan 8.370 nan 0.000 0.470 75 A N 0.589 123.392 122.820 -0.028 0.000 1.929 75 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 75 A C 2.373 179.943 177.584 -0.023 0.000 1.176 75 A CA 0.606 52.627 52.037 -0.026 0.000 0.628 75 A CB -0.642 18.339 19.000 -0.031 0.000 0.816 75 A HN 0.170 nan 8.150 nan 0.000 0.444 76 L N -0.581 120.628 121.223 -0.023 0.000 2.083 76 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 76 L C 2.627 179.487 176.870 -0.017 0.000 1.083 76 L CA 1.871 56.699 54.840 -0.020 0.000 0.752 76 L CB -0.318 41.730 42.059 -0.020 0.000 0.899 76 L HN 0.471 nan 8.230 nan 0.000 0.433 77 K N 0.496 120.886 120.400 -0.017 0.000 2.057 77 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 77 K C 2.126 178.718 176.600 -0.013 0.000 1.049 77 K CA 1.328 57.606 56.287 -0.014 0.000 0.931 77 K CB -0.070 32.422 32.500 -0.014 0.000 0.714 77 K HN 0.222 nan 8.250 nan 0.000 0.440 78 L N 0.427 121.642 121.223 -0.014 0.000 2.017 78 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 78 L C 2.668 179.530 176.870 -0.013 0.000 1.073 78 L CA 1.347 56.179 54.840 -0.013 0.000 0.745 78 L CB -0.584 41.467 42.059 -0.015 0.000 0.894 78 L HN 0.279 nan 8.230 nan 0.000 0.432 79 A N 0.077 122.888 122.820 -0.014 0.000 1.933 79 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 79 A C 1.999 179.577 177.584 -0.011 0.000 1.175 79 A CA 2.224 54.253 52.037 -0.013 0.000 0.628 79 A CB -0.805 18.186 19.000 -0.015 0.000 0.814 79 A HN 0.473 nan 8.150 nan 0.000 0.444 80 N N -0.455 118.239 118.700 -0.011 0.000 2.453 80 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 80 N C 1.245 176.750 175.510 -0.009 0.000 1.041 80 N CA 0.990 54.034 53.050 -0.010 0.000 0.900 80 N CB -0.038 38.443 38.487 -0.010 0.000 0.961 80 N HN 0.632 nan 8.380 nan 0.000 0.443 81 E N -1.190 119.004 120.200 -0.009 0.000 2.474 81 E HA 0.161 4.510 4.350 -0.001 0.000 0.195 81 E C 0.838 177.434 176.600 -0.007 0.000 1.039 81 E CA 0.191 56.587 56.400 -0.008 0.000 0.881 81 E CB 0.508 30.203 29.700 -0.008 0.000 0.970 81 E HN 0.350 nan 8.360 nan 0.000 0.486 82 G N 2.384 111.180 108.800 -0.008 0.000 2.157 82 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.248 82 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.248 82 G C 0.229 175.124 174.900 -0.008 0.000 0.979 82 G CA -0.065 45.030 45.100 -0.008 0.000 0.650 82 G HN 0.176 nan 8.290 nan 0.000 0.529 83 K N 1.359 121.754 120.400 -0.009 0.000 2.307 83 K HA 0.449 4.769 4.320 -0.001 0.000 0.240 83 K C 1.795 178.389 176.600 -0.010 0.000 1.214 83 K CA -0.144 56.137 56.287 -0.009 0.000 1.149 83 K CB 0.846 33.341 32.500 -0.009 0.000 1.668 83 K HN 0.164 nan 8.250 nan 0.000 0.314 84 V N 1.385 121.294 119.914 -0.010 0.000 2.231 84 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 84 V C 2.208 178.295 176.094 -0.011 0.000 1.054 84 V CA 1.629 63.923 62.300 -0.011 0.000 1.015 84 V CB -0.265 31.552 31.823 -0.010 0.000 0.638 84 V HN 0.584 nan 8.190 nan 0.000 0.444 85 K N 0.013 120.407 120.400 -0.010 0.000 2.063 85 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 85 K C 2.104 178.697 176.600 -0.011 0.000 1.048 85 K CA 1.656 57.937 56.287 -0.010 0.000 0.928 85 K CB -0.459 32.036 32.500 -0.009 0.000 0.713 85 K HN 0.610 nan 8.250 nan 0.000 0.442 86 E N 0.245 120.439 120.200 -0.011 0.000 2.106 86 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 86 E C 1.989 178.580 176.600 -0.015 0.000 0.984 86 E CA 0.936 57.329 56.400 -0.012 0.000 0.806 86 E CB -0.047 29.646 29.700 -0.011 0.000 0.750 86 E HN 0.291 nan 8.360 nan 0.000 0.458 87 A N 1.205 124.016 122.820 -0.015 0.000 1.930 87 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 87 A C 2.027 179.599 177.584 -0.021 0.000 1.175 87 A CA 1.227 53.253 52.037 -0.018 0.000 0.627 87 A CB -0.353 18.637 19.000 -0.018 0.000 0.815 87 A HN 0.170 nan 8.150 nan 0.000 0.443 88 Q N -0.606 119.183 119.800 -0.018 0.000 2.119 88 Q HA -0.079 4.260 4.340 -0.001 0.000 0.201 88 Q C 2.418 178.406 176.000 -0.021 0.000 0.972 88 Q CA 1.285 57.076 55.803 -0.020 0.000 0.847 88 Q CB -0.376 28.352 28.738 -0.017 0.000 0.903 88 Q HN 0.681 nan 8.270 nan 0.000 0.433 89 A N 1.219 124.028 122.820 -0.018 0.000 1.902 89 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 89 A C 2.319 179.890 177.584 -0.021 0.000 1.181 89 A CA 1.566 53.593 52.037 -0.017 0.000 0.623 89 A CB -0.791 18.201 19.000 -0.014 0.000 0.818 89 A HN 0.394 nan 8.150 nan 0.000 0.443 90 A N -0.063 122.743 122.820 -0.022 0.000 1.902 90 A HA 0.127 4.446 4.320 -0.001 0.000 0.217 90 A C 2.487 180.051 177.584 -0.033 0.000 1.181 90 A CA 2.139 54.160 52.037 -0.027 0.000 0.623 90 A CB -1.022 17.962 19.000 -0.026 0.000 0.818 90 A HN 1.114 nan 8.150 nan 0.000 0.443 91 A N -0.252 122.547 122.820 -0.035 0.000 2.019 91 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 91 A C 1.808 179.365 177.584 -0.045 0.000 1.164 91 A CA 1.543 53.555 52.037 -0.043 0.000 0.644 91 A CB -0.511 18.465 19.000 -0.041 0.000 0.805 91 A HN 0.659 nan 8.150 nan 0.000 0.449 92 E N -0.473 119.706 120.200 -0.035 0.000 2.338 92 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 92 E C 1.439 178.019 176.600 -0.033 0.000 1.007 92 E CA 0.707 57.087 56.400 -0.032 0.000 0.849 92 E CB 0.008 29.695 29.700 -0.023 0.000 0.774 92 E HN 0.531 nan 8.360 nan 0.000 0.506 93 Q N -0.154 119.625 119.800 -0.035 0.000 2.392 93 Q HA 0.071 4.410 4.340 -0.001 0.000 0.203 93 Q C 2.009 177.982 176.000 -0.045 0.000 0.917 93 Q CA 0.226 56.010 55.803 -0.033 0.000 0.939 93 Q CB 0.319 29.040 28.738 -0.028 0.000 1.063 93 Q HN 0.391 nan 8.270 nan 0.000 0.516 94 L N 0.815 122.002 121.223 -0.061 0.000 2.056 94 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 94 L C 2.363 179.181 176.870 -0.086 0.000 1.078 94 L CA 1.570 56.359 54.840 -0.085 0.000 0.749 94 L CB -0.526 41.472 42.059 -0.101 0.000 0.901 94 L HN 0.243 nan 8.230 nan 0.000 0.433 95 K N -0.412 119.945 120.400 -0.071 0.000 2.152 95 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 95 K C 1.790 178.380 176.600 -0.016 0.000 1.048 95 K CA 1.857 58.112 56.287 -0.053 0.000 0.933 95 K CB -0.752 31.726 32.500 -0.036 0.000 0.721 95 K HN 0.121 nan 8.250 nan 0.000 0.447 96 T N 1.037 115.583 114.554 -0.012 0.000 2.708 96 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 96 T C 1.862 176.585 174.700 0.038 0.000 1.037 96 T CA 1.997 64.104 62.100 0.012 0.000 1.146 96 T CB -0.487 68.386 68.868 0.009 0.000 0.865 96 T HN 0.414 nan 8.240 nan 0.000 0.435 97 T N 1.991 116.552 114.554 0.012 0.000 2.777 97 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 97 T C 2.180 176.910 174.700 0.050 0.000 1.040 97 T CA 0.825 62.944 62.100 0.032 0.000 1.141 97 T CB -0.139 68.654 68.868 -0.125 0.000 0.868 97 T HN 0.365 nan 8.240 nan 0.000 0.444 98 R N 1.315 121.798 120.500 -0.027 0.000 2.083 98 R HA -0.052 4.287 4.340 -0.001 0.000 0.237 98 R C 2.388 178.767 176.300 0.131 0.000 1.137 98 R CA 1.379 57.483 56.100 0.006 0.000 0.951 98 R CB -0.398 29.872 30.300 -0.051 0.000 0.851 98 R HN 0.355 nan 8.270 nan 0.000 0.434 99 N N 0.777 119.543 118.700 0.109 0.000 2.120 99 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 99 N C 1.683 177.224 175.510 0.051 0.000 1.024 99 N CA 1.576 54.686 53.050 0.100 0.000 0.852 99 N CB -0.259 38.270 38.487 0.069 0.000 1.003 99 N HN 0.239 nan 8.380 nan 0.000 0.424 100 A N -0.433 122.419 122.820 0.054 0.000 1.970 100 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 100 A C 1.677 179.193 177.584 -0.114 0.000 1.170 100 A CA 0.841 52.860 52.037 -0.030 0.000 0.645 100 A CB -0.395 18.594 19.000 -0.019 0.000 0.816 100 A HN 0.253 nan 8.150 nan 0.000 0.447 101 Y N -1.253 119.017 120.300 -0.050 0.000 2.314 101 Y HA 0.167 4.717 4.550 0.000 0.000 0.294 101 Y C 1.975 177.883 175.900 0.014 0.000 1.139 101 Y CA 0.993 59.075 58.100 -0.031 0.000 1.162 101 Y CB 0.006 38.425 38.460 -0.068 0.000 1.121 101 Y HN 0.188 nan 8.280 nan 0.000 0.529 102 I N -0.961 119.718 120.570 0.182 0.000 2.731 102 I HA -0.089 4.080 4.170 -0.001 0.000 0.260 102 I C 2.183 178.431 176.117 0.218 0.000 1.138 102 I CA 0.639 62.107 61.300 0.280 0.000 1.461 102 I CB -0.638 37.471 38.000 0.182 0.000 1.128 102 I HN 0.010 nan 8.210 nan 0.000 0.438 103 Q N 2.255 122.135 119.800 0.134 0.000 2.133 103 Q HA -0.264 4.075 4.340 -0.001 0.000 0.208 103 Q C 2.052 178.025 176.000 -0.045 0.000 0.991 103 Q CA 2.145 57.977 55.803 0.047 0.000 0.867 103 Q CB -0.407 28.377 28.738 0.076 0.000 0.911 103 Q HN 0.623 nan 8.270 nan 0.000 0.417 104 K N -1.589 118.717 120.400 -0.158 0.000 2.360 104 K HA -0.171 4.148 4.320 -0.001 0.000 0.201 104 K C 0.512 176.976 176.600 -0.226 0.000 1.046 104 K CA 1.329 57.463 56.287 -0.254 0.000 0.945 104 K CB -0.263 31.994 32.500 -0.405 0.000 0.750 104 K HN 0.252 nan 8.250 nan 0.000 0.464 105 Y N 1.217 121.553 120.300 0.060 0.000 2.493 105 Y HA 0.363 4.911 4.550 -0.003 0.000 0.275 105 Y C 0.540 176.436 175.900 -0.006 0.000 1.183 105 Y CA -0.520 57.607 58.100 0.046 0.000 1.258 105 Y CB 0.095 38.627 38.460 0.121 0.000 1.108 105 Y HN -0.069 nan 8.280 nan 0.000 0.521 106 L N 0.000 121.265 121.223 0.070 0.000 2.949 106 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 106 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 106 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502