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 3jri_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.598 174.600 -0.004 0.000 1.055 8 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 8 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 9 D N 0.499 120.896 120.400 -0.006 0.000 2.937 9 D HA 0.419 5.067 4.640 0.014 0.000 0.215 9 D C 0.515 176.808 176.300 -0.011 0.000 1.274 9 D CA -0.208 53.787 54.000 -0.007 0.000 0.869 9 D CB 1.971 42.767 40.800 -0.006 0.000 1.675 9 D HN -0.015 nan 8.370 nan 0.000 0.538 10 V N 1.084 120.990 119.914 -0.014 0.000 3.125 10 V HA 0.436 4.565 4.120 0.014 0.000 0.249 10 V C 0.340 176.419 176.094 -0.024 0.000 1.113 10 V CA 0.425 62.714 62.300 -0.019 0.000 1.106 10 V CB -0.263 31.547 31.823 -0.021 0.000 0.768 10 V HN 0.397 nan 8.190 nan 0.000 0.468 11 L N 3.566 124.775 121.223 -0.023 0.000 2.283 11 L HA 0.683 5.032 4.340 0.014 0.000 0.281 11 L C 0.079 176.936 176.870 -0.022 0.000 1.033 11 L CA 0.288 55.112 54.840 -0.027 0.000 0.848 11 L CB 1.145 43.187 42.059 -0.028 0.000 1.226 11 L HN 0.502 nan 8.230 nan 0.000 0.429 12 T N -0.014 114.527 114.554 -0.023 0.000 2.812 12 T HA 0.843 5.201 4.350 0.014 0.000 0.294 12 T C -0.495 174.192 174.700 -0.020 0.000 1.159 12 T CA -0.811 61.278 62.100 -0.019 0.000 1.008 12 T CB 2.215 71.074 68.868 -0.015 0.000 1.289 12 T HN 0.225 nan 8.240 nan 0.000 0.514 13 V N -1.673 118.231 119.914 -0.017 0.000 2.925 13 V HA 0.824 4.952 4.120 0.014 0.000 0.311 13 V C -0.356 175.730 176.094 -0.014 0.000 1.104 13 V CA -1.021 61.269 62.300 -0.017 0.000 0.954 13 V CB 1.655 33.466 31.823 -0.019 0.000 1.022 13 V HN 1.083 nan 8.190 nan 0.000 0.427 14 S N 2.356 118.048 115.700 -0.013 0.000 2.565 14 S HA 0.727 5.206 4.470 0.014 0.000 0.274 14 S C 0.270 174.864 174.600 -0.009 0.000 1.309 14 S CA -0.010 58.184 58.200 -0.010 0.000 1.043 14 S CB 1.120 64.314 63.200 -0.010 0.000 0.939 14 S HN 1.389 nan 8.310 nan 0.000 0.504 15 T N -0.932 113.618 114.554 -0.007 0.000 2.937 15 T HA 0.558 4.916 4.350 0.014 0.000 0.297 15 T C -0.335 174.362 174.700 -0.004 0.000 0.991 15 T CA -0.928 61.168 62.100 -0.006 0.000 0.990 15 T CB 0.470 69.335 68.868 -0.005 0.000 0.991 15 T HN 0.544 nan 8.240 nan 0.000 0.440 16 V N 2.252 122.164 119.914 -0.004 0.000 2.785 16 V HA 0.807 4.936 4.120 0.014 0.000 0.300 16 V C -0.108 175.985 176.094 -0.002 0.000 1.062 16 V CA -0.899 61.399 62.300 -0.003 0.000 1.029 16 V CB 0.580 32.401 31.823 -0.003 0.000 1.024 16 V HN 1.124 nan 8.190 nan 0.000 0.477 17 N N 1.304 120.003 118.700 -0.002 0.000 2.619 17 N HA 0.414 5.163 4.740 0.014 0.000 0.294 17 N C 0.843 176.353 175.510 -0.001 0.000 1.279 17 N CA -0.275 52.775 53.050 -0.001 0.000 0.867 17 N CB 1.092 39.578 38.487 -0.000 0.000 1.329 17 N HN 0.721 nan 8.380 nan 0.000 0.557 18 S N -1.730 113.970 115.700 -0.000 0.000 2.500 18 S HA -0.184 4.294 4.470 0.014 0.000 0.239 18 S C 0.750 175.350 174.600 -0.000 0.000 0.989 18 S CA 0.847 59.047 58.200 -0.000 0.000 0.951 18 S CB -0.638 62.562 63.200 0.000 0.000 0.759 18 S HN 0.666 nan 8.310 nan 0.000 0.523 19 Q N 0.555 120.355 119.800 -0.000 0.000 2.204 19 Q HA 0.170 4.518 4.340 0.014 0.000 0.209 19 Q C -0.962 175.037 176.000 -0.001 0.000 0.861 19 Q CA -0.196 55.607 55.803 -0.000 0.000 0.971 19 Q CB 0.169 28.907 28.738 -0.000 0.000 1.095 19 Q HN 0.377 nan 8.270 nan 0.000 0.486 20 D N 1.874 122.274 120.400 -0.001 0.000 2.697 20 D HA -0.170 4.478 4.640 0.014 0.000 0.238 20 D C -0.863 175.436 176.300 -0.001 0.000 1.152 20 D CA 1.056 55.056 54.000 -0.001 0.000 0.666 20 D CB -0.943 39.856 40.800 -0.001 0.000 1.037 20 D HN 0.362 nan 8.370 nan 0.000 0.423 21 Q N -0.169 119.630 119.800 -0.001 0.000 2.363 21 Q HA 0.489 4.838 4.340 0.014 0.000 0.265 21 Q C -0.122 175.877 176.000 -0.002 0.000 1.032 21 Q CA -0.796 55.006 55.803 -0.002 0.000 0.746 21 Q CB 2.028 30.766 28.738 -0.001 0.000 1.237 21 Q HN 0.053 nan 8.270 nan 0.000 0.475 22 V N 2.096 122.009 119.914 -0.003 0.000 2.811 22 V HA 0.357 4.486 4.120 0.014 0.000 0.302 22 V C 0.389 176.481 176.094 -0.003 0.000 1.063 22 V CA 0.310 62.608 62.300 -0.003 0.000 1.088 22 V CB 1.398 33.219 31.823 -0.004 0.000 0.982 22 V HN 0.828 nan 8.190 nan 0.000 0.485 23 T N 2.968 117.520 114.554 -0.004 0.000 3.289 23 T HA 0.300 4.658 4.350 0.014 0.000 0.370 23 T C -1.055 173.642 174.700 -0.005 0.000 1.546 23 T CA -0.657 61.441 62.100 -0.004 0.000 1.144 23 T CB 1.552 70.418 68.868 -0.003 0.000 1.379 23 T HN 0.597 nan 8.240 nan 0.000 0.478 24 Q N 2.439 122.236 119.800 -0.005 0.000 2.354 24 Q HA 0.697 5.045 4.340 0.014 0.000 0.244 24 Q C -0.606 175.390 176.000 -0.006 0.000 0.969 24 Q CA 0.017 55.816 55.803 -0.007 0.000 0.885 24 Q CB 1.006 29.740 28.738 -0.007 0.000 1.241 24 Q HN 0.806 nan 8.270 nan 0.000 0.461 25 K N 0.750 121.146 120.400 -0.007 0.000 2.562 25 K HA 0.614 4.943 4.320 0.014 0.000 0.267 25 K C -2.933 173.662 176.600 -0.008 0.000 0.938 25 K CA -1.677 54.606 56.287 -0.006 0.000 0.840 25 K CB 1.383 33.880 32.500 -0.004 0.000 1.390 25 K HN 0.197 nan 8.250 nan 0.000 0.428 26 P HA 0.015 nan 4.420 nan 0.000 0.274 26 P C 0.347 177.640 177.300 -0.011 0.000 1.231 26 P CA -0.665 62.430 63.100 -0.009 0.000 0.790 26 P CB 0.732 32.429 31.700 -0.005 0.000 0.951 27 L N 3.511 124.725 121.223 -0.015 0.000 2.083 27 L HA -0.163 4.186 4.340 0.014 0.000 0.209 27 L C 2.761 179.621 176.870 -0.016 0.000 1.083 27 L CA 1.762 56.590 54.840 -0.020 0.000 0.752 27 L CB -1.107 40.936 42.059 -0.026 0.000 0.899 27 L HN 0.381 nan 8.230 nan 0.000 0.433 28 R N -1.031 119.463 120.500 -0.010 0.000 2.091 28 R HA -0.199 4.149 4.340 0.014 0.000 0.238 28 R C 1.689 177.990 176.300 0.001 0.000 1.136 28 R CA 1.879 57.977 56.100 -0.003 0.000 0.959 28 R CB -1.218 29.084 30.300 0.003 0.000 0.856 28 R HN 0.269 nan 8.270 nan 0.000 0.437 29 D N 0.840 121.241 120.400 0.001 0.000 2.116 29 D HA -0.187 4.461 4.640 0.014 0.000 0.193 29 D C 2.028 178.330 176.300 0.003 0.000 0.998 29 D CA 1.908 55.911 54.000 0.005 0.000 0.836 29 D CB -0.346 40.456 40.800 0.003 0.000 0.951 29 D HN 0.340 nan 8.370 nan 0.000 0.449 30 S N -0.444 115.253 115.700 -0.005 0.000 2.382 30 S HA -0.123 4.356 4.470 0.014 0.000 0.228 30 S C 2.069 176.660 174.600 -0.015 0.000 1.027 30 S CA 0.966 59.159 58.200 -0.011 0.000 0.991 30 S CB -0.302 62.887 63.200 -0.019 0.000 0.823 30 S HN 0.071 nan 8.310 nan 0.000 0.469 31 V N 1.830 121.733 119.914 -0.017 0.000 2.261 31 V HA -0.147 3.982 4.120 0.014 0.000 0.246 31 V C 2.619 178.708 176.094 -0.008 0.000 1.047 31 V CA 2.206 64.492 62.300 -0.024 0.000 1.015 31 V CB -0.726 31.084 31.823 -0.022 0.000 0.642 31 V HN 0.502 nan 8.190 nan 0.000 0.446 32 K N -0.283 120.125 120.400 0.013 0.000 2.044 32 K HA -0.324 4.005 4.320 0.014 0.000 0.210 32 K C 2.350 178.974 176.600 0.040 0.000 1.049 32 K CA 2.327 58.637 56.287 0.039 0.000 0.927 32 K CB -0.240 32.285 32.500 0.042 0.000 0.713 32 K HN 0.554 nan 8.250 nan 0.000 0.443 33 Q N -0.033 119.781 119.800 0.024 0.000 2.077 33 Q HA -0.238 4.110 4.340 0.014 0.000 0.206 33 Q C 1.879 177.889 176.000 0.017 0.000 0.989 33 Q CA 1.948 57.766 55.803 0.024 0.000 0.853 33 Q CB -0.274 28.471 28.738 0.012 0.000 0.907 33 Q HN 0.412 nan 8.270 nan 0.000 0.418 34 A N 0.721 123.536 122.820 -0.009 0.000 1.903 34 A HA -0.231 4.098 4.320 0.014 0.000 0.219 34 A C 2.055 179.613 177.584 -0.043 0.000 1.191 34 A CA 1.865 53.880 52.037 -0.037 0.000 0.638 34 A CB -0.859 18.100 19.000 -0.069 0.000 0.823 34 A HN 0.486 nan 8.150 nan 0.000 0.451 35 L N -1.417 119.780 121.223 -0.042 0.000 2.023 35 L HA -0.139 4.209 4.340 0.014 0.000 0.205 35 L C 2.557 179.430 176.870 0.005 0.000 1.073 35 L CA 1.582 56.356 54.840 -0.109 0.000 0.745 35 L CB -0.540 41.496 42.059 -0.038 0.000 0.900 35 L HN 0.311 nan 8.230 nan 0.000 0.435 36 K N 0.163 120.653 120.400 0.150 0.000 2.071 36 K HA -0.297 4.032 4.320 0.014 0.000 0.217 36 K C 2.002 178.690 176.600 0.148 0.000 1.054 36 K CA 2.238 58.647 56.287 0.203 0.000 0.937 36 K CB -0.319 32.256 32.500 0.124 0.000 0.719 36 K HN 0.171 nan 8.250 nan 0.000 0.454 37 N N 0.047 118.795 118.700 0.080 0.000 2.188 37 N HA -0.189 4.559 4.740 0.014 0.000 0.184 37 N C 1.629 177.187 175.510 0.080 0.000 1.018 37 N CA 1.127 54.218 53.050 0.067 0.000 0.858 37 N CB -0.265 38.247 38.487 0.042 0.000 0.989 37 N HN 0.218 nan 8.380 nan 0.000 0.426 38 Y N 0.512 120.724 120.300 -0.146 0.000 2.097 38 Y HA -0.172 4.385 4.550 0.012 0.000 0.282 38 Y C 1.830 177.651 175.900 -0.132 0.000 1.152 38 Y CA 1.676 59.646 58.100 -0.217 0.000 1.136 38 Y CB -1.055 37.152 38.460 -0.421 0.000 0.975 38 Y HN 0.088 nan 8.280 nan 0.000 0.498 39 F N -0.054 119.849 119.950 -0.078 0.000 2.069 39 F HA -0.220 4.312 4.527 0.009 0.000 0.298 39 F C 2.749 178.477 175.800 -0.120 0.000 1.113 39 F CA 1.113 59.006 58.000 -0.179 0.000 1.214 39 F CB -1.106 37.852 39.000 -0.070 0.000 0.978 39 F HN 0.133 nan 8.300 nan 0.000 0.474 40 A N 0.074 122.987 122.820 0.155 0.000 1.929 40 A HA -0.337 3.991 4.320 0.014 0.000 0.221 40 A C 2.173 179.774 177.584 0.028 0.000 1.211 40 A CA 2.187 54.268 52.037 0.074 0.000 0.657 40 A CB -0.890 18.150 19.000 0.066 0.000 0.827 40 A HN 0.395 nan 8.150 nan 0.000 0.462 41 Q N 0.009 119.815 119.800 0.009 0.000 2.002 41 Q HA -0.081 4.268 4.340 0.014 0.000 0.204 41 Q C 1.145 177.129 176.000 -0.027 0.000 0.988 41 Q CA 1.197 56.998 55.803 -0.003 0.000 0.843 41 Q CB -1.190 27.555 28.738 0.012 0.000 0.908 41 Q HN 0.812 nan 8.270 nan 0.000 0.420 42 L N 0.860 122.035 121.223 -0.080 0.000 2.455 42 L HA 0.174 4.522 4.340 0.014 0.000 0.272 42 L C -0.131 176.717 176.870 -0.037 0.000 1.174 42 L CA 0.195 54.989 54.840 -0.076 0.000 0.869 42 L CB -0.061 41.907 42.059 -0.151 0.000 1.130 42 L HN -0.021 nan 8.230 nan 0.000 0.474 43 N N 2.928 121.614 118.700 -0.023 0.000 3.194 43 N HA 0.364 5.113 4.740 0.014 0.000 0.271 43 N C 0.844 176.344 175.510 -0.016 0.000 1.308 43 N CA 0.185 53.227 53.050 -0.015 0.000 1.042 43 N CB 0.952 39.434 38.487 -0.009 0.000 1.310 43 N HN 1.091 nan 8.380 nan 0.000 0.502 44 G N 0.865 109.653 108.800 -0.020 0.000 2.175 44 G HA2 -0.311 3.658 3.960 0.014 0.000 0.244 44 G HA3 -0.311 3.658 3.960 0.014 0.000 0.244 44 G C 0.161 175.053 174.900 -0.012 0.000 0.982 44 G CA -0.401 44.688 45.100 -0.017 0.000 0.641 44 G HN 0.474 nan 8.290 nan 0.000 0.527 45 Q N 2.101 121.892 119.800 -0.015 0.000 2.263 45 Q HA 0.314 4.662 4.340 0.014 0.000 0.289 45 Q C 0.128 176.126 176.000 -0.004 0.000 1.061 45 Q CA 0.466 56.264 55.803 -0.009 0.000 0.927 45 Q CB 0.477 29.207 28.738 -0.014 0.000 1.154 45 Q HN 0.595 nan 8.270 nan 0.000 0.378 46 D N 1.654 122.060 120.400 0.010 0.000 2.357 46 D HA 0.128 4.776 4.640 0.014 0.000 0.242 46 D C -0.335 175.990 176.300 0.043 0.000 1.153 46 D CA -0.295 53.719 54.000 0.024 0.000 0.918 46 D CB 0.787 41.602 40.800 0.025 0.000 1.181 46 D HN 0.105 nan 8.370 nan 0.000 0.435 47 V N 1.626 121.584 119.914 0.072 0.000 2.427 47 V HA 0.127 4.256 4.120 0.014 0.000 0.286 47 V C 1.357 177.515 176.094 0.107 0.000 1.034 47 V CA -0.571 61.799 62.300 0.117 0.000 0.893 47 V CB 1.070 33.007 31.823 0.190 0.000 0.982 47 V HN 0.588 nan 8.190 nan 0.000 0.452 48 N N 2.225 120.986 118.700 0.102 0.000 2.439 48 N HA 0.055 4.803 4.740 0.014 0.000 0.176 48 N C -0.306 175.258 175.510 0.090 0.000 1.029 48 N CA 0.445 53.544 53.050 0.081 0.000 0.886 48 N CB 0.521 39.046 38.487 0.063 0.000 1.057 48 N HN 0.800 nan 8.380 nan 0.000 0.437 49 D N 0.355 120.818 120.400 0.105 0.000 2.846 49 D HA 0.095 4.744 4.640 0.014 0.000 0.279 49 D C 0.250 176.624 176.300 0.123 0.000 1.222 49 D CA -0.222 53.843 54.000 0.109 0.000 0.769 49 D CB 1.194 42.046 40.800 0.086 0.000 1.299 49 D HN 0.013 nan 8.370 nan 0.000 0.537 50 L N 0.862 122.178 121.223 0.154 0.000 2.156 50 L HA -0.003 4.346 4.340 0.014 0.000 0.208 50 L C 1.505 178.445 176.870 0.115 0.000 1.095 50 L CA 1.714 56.640 54.840 0.142 0.000 0.770 50 L CB -0.410 41.773 42.059 0.206 0.000 0.914 50 L HN 0.449 nan 8.230 nan 0.000 0.439 51 Y N 0.109 120.436 120.300 0.044 0.000 2.184 51 Y HA -0.193 4.363 4.550 0.009 0.000 0.290 51 Y C 2.517 178.431 175.900 0.023 0.000 1.129 51 Y CA 1.860 59.979 58.100 0.032 0.000 1.144 51 Y CB 0.055 38.536 38.460 0.036 0.000 0.995 51 Y HN 0.226 nan 8.280 nan 0.000 0.513 52 E N 0.194 120.504 120.200 0.183 0.000 2.204 52 E HA -0.163 4.196 4.350 0.014 0.000 0.195 52 E C 1.926 178.525 176.600 -0.000 0.000 0.990 52 E CA 0.940 57.396 56.400 0.094 0.000 0.821 52 E CB -0.476 29.296 29.700 0.120 0.000 0.750 52 E HN 0.520 nan 8.360 nan 0.000 0.477 53 L N -0.765 120.448 121.223 -0.018 0.000 1.988 53 L HA -0.108 4.241 4.340 0.014 0.000 0.207 53 L C 2.146 178.941 176.870 -0.125 0.000 1.071 53 L CA 1.424 56.224 54.840 -0.065 0.000 0.744 53 L CB -0.841 41.166 42.059 -0.086 0.000 0.893 53 L HN 0.008 nan 8.230 nan 0.000 0.433 54 V N -0.011 119.803 119.914 -0.167 0.000 2.231 54 V HA -0.347 3.782 4.120 0.014 0.000 0.248 54 V C 2.636 178.605 176.094 -0.208 0.000 1.054 54 V CA 2.232 64.414 62.300 -0.197 0.000 1.015 54 V CB -0.684 31.018 31.823 -0.201 0.000 0.638 54 V HN 0.629 nan 8.190 nan 0.000 0.444 55 L N 0.393 121.435 121.223 -0.302 0.000 2.034 55 L HA -0.285 4.063 4.340 0.014 0.000 0.217 55 L C 2.427 179.235 176.870 -0.104 0.000 1.077 55 L CA 2.546 57.230 54.840 -0.259 0.000 0.769 55 L CB -0.602 41.240 42.059 -0.362 0.000 0.890 55 L HN 0.312 nan 8.230 nan 0.000 0.435 56 A N -1.007 121.790 122.820 -0.039 0.000 1.978 56 A HA -0.194 4.135 4.320 0.014 0.000 0.220 56 A C 2.069 179.574 177.584 -0.132 0.000 1.170 56 A CA 1.785 53.842 52.037 0.033 0.000 0.636 56 A CB -0.500 18.567 19.000 0.113 0.000 0.810 56 A HN 0.611 nan 8.150 nan 0.000 0.448 57 E N -0.633 119.485 120.200 -0.136 0.000 2.435 57 E HA 0.033 4.391 4.350 0.014 0.000 0.195 57 E C 1.689 178.192 176.600 -0.161 0.000 1.029 57 E CA 0.649 56.956 56.400 -0.155 0.000 0.865 57 E CB 0.141 29.754 29.700 -0.145 0.000 0.833 57 E HN 0.455 nan 8.360 nan 0.000 0.510 58 V N 0.528 120.348 119.914 -0.157 0.000 2.908 58 V HA -0.050 4.079 4.120 0.014 0.000 0.240 58 V C 2.046 178.055 176.094 -0.142 0.000 1.117 58 V CA 0.565 62.783 62.300 -0.136 0.000 1.133 58 V CB 0.024 31.777 31.823 -0.116 0.000 0.857 58 V HN 0.095 nan 8.190 nan 0.000 0.478 59 E N 0.275 120.387 120.200 -0.146 0.000 2.033 59 E HA -0.314 4.044 4.350 0.014 0.000 0.199 59 E C 2.219 178.660 176.600 -0.266 0.000 1.011 59 E CA 1.916 58.233 56.400 -0.138 0.000 0.815 59 E CB -0.160 29.533 29.700 -0.011 0.000 0.755 59 E HN 0.608 nan 8.360 nan 0.000 0.451 60 Q N -0.111 119.379 119.800 -0.518 0.000 1.978 60 Q HA -0.196 4.153 4.340 0.014 0.000 0.211 60 Q C -0.646 175.207 176.000 -0.245 0.000 1.013 60 Q CA 2.397 57.889 55.803 -0.519 0.000 0.869 60 Q CB -1.064 27.340 28.738 -0.557 0.000 0.953 60 Q HN 0.333 nan 8.270 nan 0.000 0.415 61 P HA -0.141 nan 4.420 nan 0.000 0.223 61 P C 1.279 178.524 177.300 -0.092 0.000 1.151 61 P CA 0.940 63.968 63.100 -0.119 0.000 0.787 61 P CB 0.036 31.672 31.700 -0.106 0.000 0.788 62 L N -0.608 120.557 121.223 -0.097 0.000 2.109 62 L HA -0.017 4.332 4.340 0.014 0.000 0.207 62 L C 2.437 179.277 176.870 -0.049 0.000 1.086 62 L CA 1.447 56.246 54.840 -0.068 0.000 0.760 62 L CB -1.450 40.571 42.059 -0.062 0.000 0.910 62 L HN -0.189 nan 8.230 nan 0.000 0.437 63 L N -0.476 120.714 121.223 -0.056 0.000 2.005 63 L HA -0.216 4.133 4.340 0.014 0.000 0.207 63 L C 2.324 179.185 176.870 -0.015 0.000 1.072 63 L CA 1.750 56.577 54.840 -0.021 0.000 0.744 63 L CB -0.760 41.293 42.059 -0.009 0.000 0.895 63 L HN 0.329 nan 8.230 nan 0.000 0.433 64 D N -0.206 120.172 120.400 -0.036 0.000 2.116 64 D HA -0.249 4.399 4.640 0.014 0.000 0.193 64 D C 2.255 178.554 176.300 -0.003 0.000 0.998 64 D CA 1.664 55.651 54.000 -0.021 0.000 0.836 64 D CB 0.105 40.882 40.800 -0.038 0.000 0.951 64 D HN 0.089 nan 8.370 nan 0.000 0.449 65 M N 0.138 119.730 119.600 -0.013 0.000 2.200 65 M HA -0.041 4.447 4.480 0.014 0.000 0.265 65 M C 2.483 178.803 176.300 0.034 0.000 1.066 65 M CA 0.784 56.085 55.300 0.002 0.000 1.127 65 M CB -0.702 31.882 32.600 -0.028 0.000 1.379 65 M HN 0.212 nan 8.290 nan 0.000 0.420 66 V N -2.007 117.920 119.914 0.022 0.000 2.453 66 V HA -0.168 3.961 4.120 0.014 0.000 0.247 66 V C 2.295 178.454 176.094 0.107 0.000 1.048 66 V CA 1.159 63.498 62.300 0.065 0.000 1.049 66 V CB -0.786 31.058 31.823 0.036 0.000 0.672 66 V HN 0.275 nan 8.190 nan 0.000 0.457 67 M N 0.153 119.791 119.600 0.063 0.000 2.296 67 M HA -0.118 4.371 4.480 0.014 0.000 0.265 67 M C 2.305 178.640 176.300 0.058 0.000 1.064 67 M CA 2.019 57.352 55.300 0.055 0.000 1.109 67 M CB -1.166 31.454 32.600 0.035 0.000 1.396 67 M HN 0.632 nan 8.290 nan 0.000 0.430 68 Q N -0.871 118.970 119.800 0.068 0.000 2.079 68 Q HA -0.206 4.142 4.340 0.014 0.000 0.200 68 Q C 2.059 178.119 176.000 0.100 0.000 0.974 68 Q CA 1.449 57.291 55.803 0.066 0.000 0.840 68 Q CB -0.116 28.658 28.738 0.059 0.000 0.898 68 Q HN 0.477 nan 8.270 nan 0.000 0.430 69 Y N 0.806 121.102 120.300 -0.007 0.000 2.163 69 Y HA -0.146 4.413 4.550 0.016 0.000 0.288 69 Y C 2.139 178.036 175.900 -0.004 0.000 1.136 69 Y CA 1.919 60.015 58.100 -0.006 0.000 1.147 69 Y CB -0.263 38.193 38.460 -0.007 0.000 0.987 69 Y HN 0.229 nan 8.280 nan 0.000 0.509 70 T N -1.399 113.217 114.554 0.105 0.000 3.317 70 T HA 0.101 4.460 4.350 0.014 0.000 0.250 70 T C 0.574 175.259 174.700 -0.026 0.000 1.106 70 T CA 0.008 62.112 62.100 0.006 0.000 0.986 70 T CB -0.670 68.241 68.868 0.071 0.000 1.010 70 T HN 0.366 nan 8.240 nan 0.000 0.560 71 R N 0.460 120.939 120.500 -0.035 0.000 3.301 71 R HA -0.219 4.129 4.340 0.014 0.000 0.249 71 R C 1.367 177.661 176.300 -0.010 0.000 0.964 71 R CA 0.447 56.530 56.100 -0.028 0.000 0.653 71 R CB -2.087 28.182 30.300 -0.051 0.000 1.043 71 R HN 0.927 nan 8.270 nan 0.000 0.454 72 G N -0.492 108.311 108.800 0.006 0.000 2.205 72 G HA2 -0.369 3.600 3.960 0.014 0.000 0.261 72 G HA3 -0.369 3.600 3.960 0.014 0.000 0.261 72 G C 0.021 174.928 174.900 0.011 0.000 0.980 72 G CA 0.208 45.314 45.100 0.010 0.000 0.632 72 G HN 0.479 nan 8.290 nan 0.000 0.533 73 N N 1.296 120.001 118.700 0.009 0.000 2.400 73 N HA 0.265 5.014 4.740 0.014 0.000 0.267 73 N C 1.589 177.111 175.510 0.020 0.000 1.208 73 N CA 0.370 53.426 53.050 0.010 0.000 0.951 73 N CB 0.356 38.844 38.487 0.002 0.000 1.227 73 N HN 0.631 nan 8.380 nan 0.000 0.488 74 Q N 1.483 121.294 119.800 0.018 0.000 2.050 74 Q HA -0.127 4.221 4.340 0.014 0.000 0.202 74 Q C 1.231 177.245 176.000 0.022 0.000 0.980 74 Q CA 1.862 57.678 55.803 0.022 0.000 0.840 74 Q CB 0.004 28.754 28.738 0.019 0.000 0.898 74 Q HN 0.619 nan 8.270 nan 0.000 0.424 75 T N 0.834 115.399 114.554 0.017 0.000 2.665 75 T HA -0.179 4.179 4.350 0.014 0.000 0.268 75 T C 1.754 176.467 174.700 0.022 0.000 1.035 75 T CA 1.110 63.220 62.100 0.017 0.000 1.151 75 T CB -0.126 68.749 68.868 0.012 0.000 0.862 75 T HN 0.176 nan 8.240 nan 0.000 0.438 76 R N 0.801 121.315 120.500 0.024 0.000 2.081 76 R HA 0.070 4.419 4.340 0.014 0.000 0.235 76 R C 2.751 179.080 176.300 0.048 0.000 1.131 76 R CA 1.357 57.477 56.100 0.033 0.000 0.960 76 R CB -0.902 29.416 30.300 0.031 0.000 0.856 76 R HN 0.454 nan 8.270 nan 0.000 0.436 77 A N 1.076 123.925 122.820 0.049 0.000 1.858 77 A HA -0.076 4.253 4.320 0.014 0.000 0.216 77 A C 2.340 179.947 177.584 0.039 0.000 1.190 77 A CA 1.797 53.866 52.037 0.054 0.000 0.617 77 A CB -0.688 18.342 19.000 0.050 0.000 0.827 77 A HN 0.348 nan 8.150 nan 0.000 0.443 78 A N -0.931 121.908 122.820 0.032 0.000 2.076 78 A HA 0.026 4.355 4.320 0.014 0.000 0.220 78 A C 2.028 179.626 177.584 0.024 0.000 1.160 78 A CA 1.518 53.570 52.037 0.026 0.000 0.653 78 A CB -0.482 18.532 19.000 0.023 0.000 0.801 78 A HN 0.470 nan 8.150 nan 0.000 0.455 79 L N -1.895 119.344 121.223 0.026 0.000 2.354 79 L HA 0.083 4.431 4.340 0.014 0.000 0.212 79 L C 2.659 179.544 176.870 0.025 0.000 1.091 79 L CA 0.387 55.241 54.840 0.024 0.000 0.828 79 L CB -0.264 41.809 42.059 0.023 0.000 0.973 79 L HN 0.329 nan 8.230 nan 0.000 0.461 80 M N -0.840 118.779 119.600 0.032 0.000 2.117 80 M HA -0.222 4.267 4.480 0.014 0.000 0.262 80 M C 2.173 178.480 176.300 0.012 0.000 1.065 80 M CA 1.989 57.306 55.300 0.028 0.000 1.114 80 M CB -0.143 32.481 32.600 0.040 0.000 1.361 80 M HN 0.292 nan 8.290 nan 0.000 0.408 81 M N -1.746 117.862 119.600 0.013 0.000 2.394 81 M HA 0.098 4.586 4.480 0.014 0.000 0.266 81 M C 1.415 177.720 176.300 0.009 0.000 1.098 81 M CA 1.090 56.394 55.300 0.007 0.000 1.149 81 M CB 0.280 32.887 32.600 0.011 0.000 1.369 81 M HN 0.526 nan 8.290 nan 0.000 0.450 82 G N 1.551 110.359 108.800 0.013 0.000 2.176 82 G HA2 -0.206 3.763 3.960 0.014 0.000 0.232 82 G HA3 -0.206 3.763 3.960 0.014 0.000 0.232 82 G C 0.353 175.262 174.900 0.015 0.000 0.986 82 G CA 0.283 45.391 45.100 0.013 0.000 0.643 82 G HN 0.547 nan 8.290 nan 0.000 0.522 83 I N -2.236 118.345 120.570 0.018 0.000 3.488 83 I HA 0.605 4.783 4.170 0.014 0.000 0.259 83 I C 0.336 176.464 176.117 0.018 0.000 1.247 83 I CA -0.928 60.384 61.300 0.020 0.000 0.812 83 I CB 0.601 38.615 38.000 0.024 0.000 1.672 83 I HN 0.052 nan 8.210 nan 0.000 0.819 84 N N 0.114 118.825 118.700 0.018 0.000 2.370 84 N HA 0.301 5.049 4.740 0.014 0.000 0.303 84 N C 0.580 176.100 175.510 0.017 0.000 1.103 84 N CA -0.564 52.496 53.050 0.016 0.000 0.848 84 N CB 2.276 40.771 38.487 0.014 0.000 1.235 84 N HN 0.581 nan 8.380 nan 0.000 0.496 85 R N 1.543 122.053 120.500 0.016 0.000 2.133 85 R HA -0.181 4.168 4.340 0.014 0.000 0.245 85 R C 1.916 178.225 176.300 0.015 0.000 1.137 85 R CA 2.142 58.252 56.100 0.016 0.000 0.947 85 R CB -0.818 29.490 30.300 0.014 0.000 0.865 85 R HN 0.698 nan 8.270 nan 0.000 0.437 86 G N 0.381 109.188 108.800 0.012 0.000 2.529 86 G HA2 -0.334 3.635 3.960 0.014 0.000 0.219 86 G HA3 -0.334 3.635 3.960 0.014 0.000 0.219 86 G C 1.404 176.311 174.900 0.011 0.000 1.177 86 G CA 1.628 46.734 45.100 0.010 0.000 0.773 86 G HN 0.310 nan 8.290 nan 0.000 0.573 87 T N 1.019 115.581 114.554 0.014 0.000 2.684 87 T HA -0.171 4.187 4.350 0.014 0.000 0.267 87 T C 2.248 176.961 174.700 0.022 0.000 1.036 87 T CA 1.377 63.486 62.100 0.017 0.000 1.148 87 T CB -0.320 68.560 68.868 0.020 0.000 0.863 87 T HN 0.165 nan 8.240 nan 0.000 0.436 88 L N 1.834 123.072 121.223 0.025 0.000 2.042 88 L HA -0.115 4.233 4.340 0.014 0.000 0.210 88 L C 2.345 179.234 176.870 0.032 0.000 1.076 88 L CA 1.713 56.573 54.840 0.033 0.000 0.749 88 L CB -0.538 41.539 42.059 0.030 0.000 0.893 88 L HN 0.188 nan 8.230 nan 0.000 0.432 89 R N -0.320 120.193 120.500 0.022 0.000 2.066 89 R HA -0.169 4.179 4.340 0.014 0.000 0.232 89 R C 2.348 178.655 176.300 0.013 0.000 1.131 89 R CA 1.504 57.615 56.100 0.018 0.000 0.955 89 R CB -0.747 29.560 30.300 0.012 0.000 0.851 89 R HN 0.343 nan 8.270 nan 0.000 0.432 90 K N 1.643 122.046 120.400 0.006 0.000 2.113 90 K HA -0.157 4.171 4.320 0.014 0.000 0.208 90 K C 1.758 178.345 176.600 -0.021 0.000 1.047 90 K CA 1.506 57.788 56.287 -0.009 0.000 0.928 90 K CB 0.114 32.608 32.500 -0.008 0.000 0.716 90 K HN 0.129 nan 8.250 nan 0.000 0.446 91 K N 0.232 120.636 120.400 0.007 0.000 2.228 91 K HA -0.039 4.290 4.320 0.014 0.000 0.202 91 K C 2.122 178.766 176.600 0.073 0.000 1.051 91 K CA 0.649 56.950 56.287 0.023 0.000 0.960 91 K CB 0.041 32.600 32.500 0.100 0.000 0.743 91 K HN 0.164 nan 8.250 nan 0.000 0.458 92 L N 1.104 122.370 121.223 0.072 0.000 2.056 92 L HA -0.152 4.197 4.340 0.014 0.000 0.207 92 L C 2.386 179.287 176.870 0.051 0.000 1.078 92 L CA 1.022 55.916 54.840 0.091 0.000 0.749 92 L CB -0.301 41.794 42.059 0.060 0.000 0.901 92 L HN 0.004 nan 8.230 nan 0.000 0.433 93 K N 0.542 120.944 120.400 0.004 0.000 2.032 93 K HA -0.236 4.093 4.320 0.014 0.000 0.209 93 K C 2.051 178.603 176.600 -0.080 0.000 1.048 93 K CA 1.369 57.641 56.287 -0.025 0.000 0.927 93 K CB -0.334 32.147 32.500 -0.032 0.000 0.712 93 K HN 0.224 nan 8.250 nan 0.000 0.441 94 K N -0.148 120.146 120.400 -0.177 0.000 2.113 94 K HA -0.186 4.143 4.320 0.014 0.000 0.208 94 K C 1.272 177.572 176.600 -0.499 0.000 1.047 94 K CA 1.615 57.661 56.287 -0.401 0.000 0.928 94 K CB -0.031 32.093 32.500 -0.627 0.000 0.716 94 K HN 0.153 nan 8.250 nan 0.000 0.446 95 Y N -0.514 119.782 120.300 -0.006 0.000 2.507 95 Y HA 0.277 4.833 4.550 0.011 0.000 0.254 95 Y C 0.772 176.668 175.900 -0.007 0.000 1.171 95 Y CA 0.001 58.096 58.100 -0.009 0.000 1.238 95 Y CB 0.697 39.149 38.460 -0.013 0.000 1.148 95 Y HN 0.183 nan 8.280 nan 0.000 0.525 96 G N 1.903 110.749 108.800 0.077 0.000 2.370 96 G HA2 -0.306 3.662 3.960 0.014 0.000 0.293 96 G HA3 -0.306 3.662 3.960 0.014 0.000 0.293 96 G C 0.004 174.945 174.900 0.068 0.000 0.992 96 G CA 0.127 45.258 45.100 0.052 0.000 1.247 96 G HN 0.388 nan 8.290 nan 0.000 0.505 97 M N 2.023 121.669 119.600 0.076 0.000 3.371 97 M HA 0.277 4.766 4.480 0.014 0.000 0.212 97 M C 0.571 176.894 176.300 0.039 0.000 1.200 97 M CA -0.256 55.079 55.300 0.058 0.000 1.211 97 M CB -0.335 32.306 32.600 0.067 0.000 1.210 97 M HN 0.656 nan 8.290 nan 0.000 0.601 98 N N 0.000 118.718 118.700 0.029 0.000 1.763 98 N HA 0.000 4.748 4.740 0.014 0.000 0.220 98 N CA 0.000 53.062 53.050 0.021 0.000 0.885 98 N CB 0.000 38.499 38.487 0.020 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667