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 3jrh_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 0.000 174.596 174.600 -0.006 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 9 D N 2.555 122.951 120.400 -0.008 0.000 2.373 9 D HA 0.317 4.968 4.640 0.018 0.000 0.227 9 D C 1.272 177.564 176.300 -0.014 0.000 1.091 9 D CA -0.013 53.981 54.000 -0.010 0.000 0.840 9 D CB 1.812 42.607 40.800 -0.009 0.000 1.060 9 D HN 0.228 nan 8.370 nan 0.000 0.502 10 V N 1.672 121.576 119.914 -0.016 0.000 2.667 10 V HA 0.063 4.194 4.120 0.018 0.000 0.252 10 V C 0.738 176.816 176.094 -0.027 0.000 1.065 10 V CA 0.905 63.191 62.300 -0.022 0.000 1.083 10 V CB -0.341 31.467 31.823 -0.024 0.000 0.692 10 V HN 0.334 nan 8.190 nan 0.000 0.468 11 L N 2.966 124.174 121.223 -0.025 0.000 2.313 11 L HA 0.592 4.943 4.340 0.018 0.000 0.273 11 L C -0.023 176.833 176.870 -0.024 0.000 1.028 11 L CA 0.271 55.094 54.840 -0.028 0.000 0.871 11 L CB 1.153 43.195 42.059 -0.029 0.000 1.242 11 L HN 0.530 nan 8.230 nan 0.000 0.434 12 T N 0.002 114.541 114.554 -0.024 0.000 2.896 12 T HA 0.771 5.132 4.350 0.018 0.000 0.297 12 T C -0.379 174.309 174.700 -0.021 0.000 1.108 12 T CA -0.756 61.332 62.100 -0.020 0.000 1.004 12 T CB 2.200 71.058 68.868 -0.016 0.000 1.159 12 T HN 0.169 nan 8.240 nan 0.000 0.499 13 V N -0.920 118.982 119.914 -0.019 0.000 3.103 13 V HA 0.893 5.024 4.120 0.018 0.000 0.318 13 V C -0.332 175.753 176.094 -0.015 0.000 1.114 13 V CA -0.927 61.362 62.300 -0.019 0.000 1.020 13 V CB 1.767 33.578 31.823 -0.020 0.000 1.085 13 V HN 1.058 nan 8.190 nan 0.000 0.446 14 S N 1.835 117.527 115.700 -0.014 0.000 2.480 14 S HA 0.675 5.156 4.470 0.018 0.000 0.286 14 S C 0.126 174.720 174.600 -0.010 0.000 1.180 14 S CA -0.065 58.129 58.200 -0.011 0.000 1.075 14 S CB 1.053 64.246 63.200 -0.010 0.000 0.996 14 S HN 1.300 nan 8.310 nan 0.000 0.487 15 T N -0.471 114.078 114.554 -0.008 0.000 2.912 15 T HA 0.745 5.106 4.350 0.018 0.000 0.288 15 T C -0.664 174.033 174.700 -0.005 0.000 1.030 15 T CA -0.731 61.365 62.100 -0.006 0.000 1.020 15 T CB 1.119 69.984 68.868 -0.005 0.000 1.056 15 T HN 0.273 nan 8.240 nan 0.000 0.480 16 V N 3.820 123.731 119.914 -0.004 0.000 2.495 16 V HA 0.490 4.621 4.120 0.018 0.000 0.298 16 V C -0.048 176.044 176.094 -0.002 0.000 1.031 16 V CA -0.961 61.337 62.300 -0.003 0.000 0.871 16 V CB 1.448 33.269 31.823 -0.004 0.000 0.988 16 V HN 1.134 nan 8.190 nan 0.000 0.432 17 N N 2.722 121.421 118.700 -0.002 0.000 2.476 17 N HA 0.207 4.958 4.740 0.018 0.000 0.287 17 N C 1.282 176.791 175.510 -0.001 0.000 1.262 17 N CA -0.074 52.975 53.050 -0.001 0.000 0.980 17 N CB 0.491 38.977 38.487 -0.001 0.000 1.163 17 N HN 0.480 nan 8.380 nan 0.000 0.592 18 S N -1.520 114.180 115.700 -0.000 0.000 2.399 18 S HA -0.193 4.288 4.470 0.018 0.000 0.231 18 S C 1.193 175.792 174.600 -0.000 0.000 1.022 18 S CA 0.865 59.065 58.200 -0.000 0.000 0.983 18 S CB -0.641 62.559 63.200 0.000 0.000 0.803 18 S HN 0.671 nan 8.310 nan 0.000 0.480 19 Q N 0.529 120.329 119.800 -0.001 0.000 2.373 19 Q HA 0.066 4.417 4.340 0.018 0.000 0.206 19 Q C -0.435 175.565 176.000 -0.001 0.000 0.942 19 Q CA 0.160 55.962 55.803 -0.001 0.000 0.953 19 Q CB -0.098 28.640 28.738 -0.001 0.000 1.022 19 Q HN 0.446 nan 8.270 nan 0.000 0.502 20 D N 0.135 120.534 120.400 -0.001 0.000 3.077 20 D HA -0.181 4.470 4.640 0.018 0.000 0.217 20 D C -0.681 175.618 176.300 -0.002 0.000 1.162 20 D CA 1.030 55.030 54.000 -0.002 0.000 0.943 20 D CB -0.816 39.983 40.800 -0.001 0.000 1.122 20 D HN 0.481 nan 8.370 nan 0.000 0.413 21 Q N 0.306 120.105 119.800 -0.002 0.000 2.288 21 Q HA 0.450 4.801 4.340 0.018 0.000 0.258 21 Q C 0.191 176.190 176.000 -0.002 0.000 0.957 21 Q CA -0.303 55.499 55.803 -0.002 0.000 0.919 21 Q CB 1.836 30.573 28.738 -0.002 0.000 1.185 21 Q HN -0.020 nan 8.270 nan 0.000 0.408 22 V N 2.219 122.131 119.914 -0.003 0.000 2.644 22 V HA 0.557 4.688 4.120 0.018 0.000 0.295 22 V C 0.188 176.279 176.094 -0.004 0.000 1.053 22 V CA -0.279 62.018 62.300 -0.004 0.000 0.987 22 V CB 1.651 33.472 31.823 -0.004 0.000 1.006 22 V HN 0.858 nan 8.190 nan 0.000 0.472 23 T N 2.890 117.441 114.554 -0.005 0.000 3.159 23 T HA 0.298 4.659 4.350 0.018 0.000 0.343 23 T C -0.993 173.704 174.700 -0.006 0.000 1.364 23 T CA -0.681 61.416 62.100 -0.005 0.000 1.102 23 T CB 1.664 70.530 68.868 -0.003 0.000 1.263 23 T HN 0.592 nan 8.240 nan 0.000 0.477 24 Q N 2.409 122.205 119.800 -0.006 0.000 2.443 24 Q HA 0.460 4.811 4.340 0.018 0.000 0.232 24 Q C -0.265 175.731 176.000 -0.007 0.000 1.026 24 Q CA -0.135 55.663 55.803 -0.008 0.000 0.924 24 Q CB 1.096 29.828 28.738 -0.009 0.000 1.256 24 Q HN 0.731 nan 8.270 nan 0.000 0.519 25 K N 0.681 121.076 120.400 -0.008 0.000 2.543 25 K HA 0.453 4.784 4.320 0.018 0.000 0.255 25 K C -2.856 173.739 176.600 -0.009 0.000 0.934 25 K CA -1.717 54.566 56.287 -0.007 0.000 0.810 25 K CB 1.987 34.483 32.500 -0.006 0.000 1.315 25 K HN 0.172 nan 8.250 nan 0.000 0.433 26 P HA 0.022 nan 4.420 nan 0.000 0.271 26 P C 0.460 177.753 177.300 -0.011 0.000 1.218 26 P CA -0.559 62.536 63.100 -0.009 0.000 0.780 26 P CB 0.612 32.309 31.700 -0.006 0.000 0.901 27 L N 4.336 125.550 121.223 -0.016 0.000 2.079 27 L HA -0.203 4.148 4.340 0.018 0.000 0.210 27 L C 2.446 179.306 176.870 -0.017 0.000 1.081 27 L CA 1.764 56.592 54.840 -0.020 0.000 0.752 27 L CB -0.857 41.186 42.059 -0.027 0.000 0.896 27 L HN 0.319 nan 8.230 nan 0.000 0.433 28 R N -1.038 119.455 120.500 -0.012 0.000 2.119 28 R HA -0.227 4.124 4.340 0.018 0.000 0.246 28 R C 1.675 177.975 176.300 -0.000 0.000 1.146 28 R CA 1.879 57.976 56.100 -0.005 0.000 0.962 28 R CB -1.424 28.877 30.300 0.000 0.000 0.863 28 R HN 0.312 nan 8.270 nan 0.000 0.442 29 D N 0.932 121.332 120.400 0.000 0.000 2.116 29 D HA -0.130 4.521 4.640 0.018 0.000 0.193 29 D C 2.044 178.345 176.300 0.002 0.000 0.998 29 D CA 1.851 55.853 54.000 0.004 0.000 0.836 29 D CB -0.340 40.461 40.800 0.002 0.000 0.951 29 D HN 0.241 nan 8.370 nan 0.000 0.449 30 S N -0.395 115.301 115.700 -0.007 0.000 2.370 30 S HA -0.119 4.362 4.470 0.018 0.000 0.226 30 S C 2.223 176.813 174.600 -0.015 0.000 1.033 30 S CA 0.655 58.847 58.200 -0.013 0.000 1.011 30 S CB -0.189 62.998 63.200 -0.022 0.000 0.852 30 S HN 0.099 nan 8.310 nan 0.000 0.457 31 V N 1.428 121.332 119.914 -0.017 0.000 2.453 31 V HA -0.105 4.026 4.120 0.018 0.000 0.247 31 V C 2.341 178.435 176.094 -0.001 0.000 1.048 31 V CA 1.399 63.685 62.300 -0.023 0.000 1.049 31 V CB -0.445 31.362 31.823 -0.027 0.000 0.672 31 V HN 0.383 nan 8.190 nan 0.000 0.457 32 K N -0.339 120.072 120.400 0.018 0.000 2.063 32 K HA -0.254 4.077 4.320 0.018 0.000 0.208 32 K C 2.344 178.974 176.600 0.050 0.000 1.048 32 K CA 1.816 58.130 56.287 0.046 0.000 0.928 32 K CB -0.131 32.395 32.500 0.043 0.000 0.713 32 K HN 0.478 nan 8.250 nan 0.000 0.442 33 Q N 0.042 119.859 119.800 0.028 0.000 2.020 33 Q HA -0.192 4.159 4.340 0.018 0.000 0.202 33 Q C 1.979 177.992 176.000 0.022 0.000 0.982 33 Q CA 1.559 57.379 55.803 0.028 0.000 0.838 33 Q CB -0.163 28.583 28.738 0.013 0.000 0.899 33 Q HN 0.346 nan 8.270 nan 0.000 0.423 34 A N 1.086 123.903 122.820 -0.004 0.000 1.882 34 A HA -0.276 4.055 4.320 0.018 0.000 0.220 34 A C 2.069 179.636 177.584 -0.027 0.000 1.253 34 A CA 2.141 54.159 52.037 -0.032 0.000 0.664 34 A CB -1.218 17.742 19.000 -0.067 0.000 0.838 34 A HN 0.463 nan 8.150 nan 0.000 0.460 35 L N -1.160 120.046 121.223 -0.028 0.000 2.046 35 L HA -0.197 4.154 4.340 0.018 0.000 0.208 35 L C 2.610 179.514 176.870 0.058 0.000 1.077 35 L CA 1.816 56.612 54.840 -0.074 0.000 0.747 35 L CB -0.499 41.570 42.059 0.017 0.000 0.896 35 L HN 0.378 nan 8.230 nan 0.000 0.432 36 K N 0.157 120.662 120.400 0.175 0.000 2.034 36 K HA -0.278 4.053 4.320 0.018 0.000 0.214 36 K C 1.990 178.698 176.600 0.179 0.000 1.051 36 K CA 2.269 58.695 56.287 0.232 0.000 0.931 36 K CB -0.243 32.336 32.500 0.132 0.000 0.715 36 K HN 0.210 nan 8.250 nan 0.000 0.446 37 N N -0.148 118.610 118.700 0.097 0.000 2.106 37 N HA -0.203 4.548 4.740 0.018 0.000 0.188 37 N C 1.721 177.281 175.510 0.082 0.000 1.029 37 N CA 1.148 54.243 53.050 0.075 0.000 0.848 37 N CB -0.276 38.239 38.487 0.047 0.000 1.007 37 N HN 0.181 nan 8.380 nan 0.000 0.423 38 Y N 0.501 120.721 120.300 -0.133 0.000 2.069 38 Y HA -0.266 4.294 4.550 0.016 0.000 0.278 38 Y C 1.718 177.538 175.900 -0.133 0.000 1.175 38 Y CA 1.839 59.811 58.100 -0.213 0.000 1.134 38 Y CB -1.018 37.200 38.460 -0.404 0.000 0.965 38 Y HN 0.168 nan 8.280 nan 0.000 0.498 39 F N -0.425 119.496 119.950 -0.048 0.000 2.171 39 F HA -0.165 4.370 4.527 0.013 0.000 0.300 39 F C 2.598 178.338 175.800 -0.100 0.000 1.090 39 F CA 0.691 58.603 58.000 -0.146 0.000 1.293 39 F CB -0.714 38.253 39.000 -0.054 0.000 1.013 39 F HN 0.169 nan 8.300 nan 0.000 0.486 40 A N 0.121 123.026 122.820 0.142 0.000 1.865 40 A HA -0.261 4.069 4.320 0.018 0.000 0.217 40 A C 2.104 179.706 177.584 0.031 0.000 1.191 40 A CA 1.845 53.926 52.037 0.074 0.000 0.623 40 A CB -0.866 18.173 19.000 0.066 0.000 0.826 40 A HN 0.423 nan 8.150 nan 0.000 0.444 41 Q N -1.003 118.806 119.800 0.015 0.000 2.046 41 Q HA -0.028 4.323 4.340 0.018 0.000 0.200 41 Q C -0.129 175.854 176.000 -0.029 0.000 0.975 41 Q CA 0.243 56.046 55.803 -0.000 0.000 0.836 41 Q CB -0.376 28.371 28.738 0.016 0.000 0.896 41 Q HN 0.447 nan 8.270 nan 0.000 0.428 42 L N 2.348 123.518 121.223 -0.088 0.000 2.640 42 L HA -0.124 4.227 4.340 0.018 0.000 0.280 42 L C 0.045 176.892 176.870 -0.038 0.000 1.229 42 L CA 1.241 56.020 54.840 -0.101 0.000 0.919 42 L CB -0.060 41.884 42.059 -0.192 0.000 1.168 42 L HN 0.164 nan 8.230 nan 0.000 0.496 43 N N 3.626 122.309 118.700 -0.028 0.000 3.091 43 N HA 0.225 4.976 4.740 0.018 0.000 0.255 43 N C 0.840 176.341 175.510 -0.016 0.000 1.204 43 N CA 0.409 53.450 53.050 -0.015 0.000 0.990 43 N CB 0.602 39.083 38.487 -0.009 0.000 1.260 43 N HN 0.920 nan 8.380 nan 0.000 0.502 44 G N 1.488 110.277 108.800 -0.018 0.000 2.187 44 G HA2 -0.323 3.648 3.960 0.018 0.000 0.261 44 G HA3 -0.323 3.648 3.960 0.018 0.000 0.261 44 G C 0.113 175.005 174.900 -0.013 0.000 1.000 44 G CA 0.176 45.267 45.100 -0.016 0.000 0.718 44 G HN 0.532 nan 8.290 nan 0.000 0.519 45 Q N 1.312 121.100 119.800 -0.020 0.000 2.332 45 Q HA 0.327 4.678 4.340 0.018 0.000 0.263 45 Q C 0.298 176.293 176.000 -0.009 0.000 0.979 45 Q CA 0.017 55.811 55.803 -0.014 0.000 0.885 45 Q CB 0.805 29.531 28.738 -0.020 0.000 1.218 45 Q HN 0.666 nan 8.270 nan 0.000 0.405 46 D N 1.206 121.609 120.400 0.006 0.000 2.382 46 D HA 0.105 4.756 4.640 0.018 0.000 0.245 46 D C -0.276 176.044 176.300 0.032 0.000 1.120 46 D CA -0.223 53.789 54.000 0.020 0.000 0.890 46 D CB 0.867 41.682 40.800 0.024 0.000 1.201 46 D HN 0.055 nan 8.370 nan 0.000 0.433 47 V N 1.985 121.932 119.914 0.055 0.000 2.539 47 V HA 0.178 4.309 4.120 0.018 0.000 0.292 47 V C 1.229 177.384 176.094 0.101 0.000 1.045 47 V CA -0.580 61.778 62.300 0.098 0.000 0.945 47 V CB 1.154 33.068 31.823 0.152 0.000 0.993 47 V HN 0.757 nan 8.190 nan 0.000 0.464 48 N N 1.143 119.909 118.700 0.110 0.000 2.430 48 N HA 0.094 4.845 4.740 0.018 0.000 0.235 48 N C -0.430 175.135 175.510 0.092 0.000 1.108 48 N CA 0.043 53.144 53.050 0.086 0.000 0.834 48 N CB 1.006 39.533 38.487 0.066 0.000 1.430 48 N HN 0.748 nan 8.380 nan 0.000 0.463 49 D N 1.834 122.296 120.400 0.104 0.000 2.656 49 D HA 0.084 4.735 4.640 0.018 0.000 0.303 49 D C 0.597 176.968 176.300 0.118 0.000 1.199 49 D CA -0.228 53.836 54.000 0.107 0.000 0.797 49 D CB 1.508 42.359 40.800 0.085 0.000 1.170 49 D HN 0.131 nan 8.370 nan 0.000 0.509 50 L N 0.592 121.904 121.223 0.147 0.000 2.156 50 L HA -0.073 4.278 4.340 0.018 0.000 0.208 50 L C 1.857 178.784 176.870 0.095 0.000 1.095 50 L CA 1.576 56.493 54.840 0.129 0.000 0.770 50 L CB -0.510 41.664 42.059 0.192 0.000 0.914 50 L HN 0.287 nan 8.230 nan 0.000 0.439 51 Y N 0.285 120.610 120.300 0.042 0.000 2.109 51 Y HA -0.258 4.298 4.550 0.009 0.000 0.285 51 Y C 2.607 178.520 175.900 0.020 0.000 1.131 51 Y CA 2.037 60.156 58.100 0.031 0.000 1.121 51 Y CB -0.069 38.412 38.460 0.035 0.000 0.987 51 Y HN 0.236 nan 8.280 nan 0.000 0.495 52 E N 0.279 120.608 120.200 0.215 0.000 2.171 52 E HA -0.212 4.149 4.350 0.018 0.000 0.197 52 E C 1.963 178.568 176.600 0.008 0.000 0.997 52 E CA 1.191 57.661 56.400 0.118 0.000 0.810 52 E CB -0.615 29.161 29.700 0.128 0.000 0.738 52 E HN 0.491 nan 8.360 nan 0.000 0.467 53 L N -0.642 120.569 121.223 -0.020 0.000 2.005 53 L HA -0.114 4.237 4.340 0.018 0.000 0.207 53 L C 2.186 178.977 176.870 -0.132 0.000 1.072 53 L CA 1.579 56.374 54.840 -0.075 0.000 0.744 53 L CB -0.855 41.137 42.059 -0.111 0.000 0.895 53 L HN 0.064 nan 8.230 nan 0.000 0.433 54 V N -0.582 119.223 119.914 -0.181 0.000 2.307 54 V HA -0.245 3.886 4.120 0.018 0.000 0.245 54 V C 2.563 178.528 176.094 -0.215 0.000 1.045 54 V CA 1.528 63.701 62.300 -0.211 0.000 1.024 54 V CB -0.641 31.047 31.823 -0.226 0.000 0.651 54 V HN 0.481 nan 8.190 nan 0.000 0.449 55 L N 0.998 122.048 121.223 -0.288 0.000 2.010 55 L HA -0.258 4.092 4.340 0.018 0.000 0.219 55 L C 2.500 179.321 176.870 -0.081 0.000 1.077 55 L CA 2.638 57.352 54.840 -0.208 0.000 0.773 55 L CB -1.018 40.922 42.059 -0.199 0.000 0.892 55 L HN 0.283 nan 8.230 nan 0.000 0.436 56 A N -1.519 121.289 122.820 -0.021 0.000 1.940 56 A HA -0.242 4.089 4.320 0.018 0.000 0.219 56 A C 2.203 179.696 177.584 -0.151 0.000 1.176 56 A CA 1.823 53.871 52.037 0.018 0.000 0.631 56 A CB -0.595 18.470 19.000 0.108 0.000 0.814 56 A HN 0.509 nan 8.150 nan 0.000 0.446 57 E N -0.933 119.182 120.200 -0.141 0.000 2.358 57 E HA 0.016 4.377 4.350 0.018 0.000 0.195 57 E C 1.685 178.187 176.600 -0.164 0.000 1.010 57 E CA 0.809 57.115 56.400 -0.157 0.000 0.856 57 E CB 0.057 29.667 29.700 -0.150 0.000 0.795 57 E HN 0.346 nan 8.360 nan 0.000 0.504 58 V N -0.198 119.620 119.914 -0.160 0.000 2.788 58 V HA -0.018 4.113 4.120 0.018 0.000 0.241 58 V C 1.792 177.796 176.094 -0.150 0.000 1.083 58 V CA 0.843 63.060 62.300 -0.139 0.000 1.103 58 V CB -0.113 31.641 31.823 -0.116 0.000 0.800 58 V HN 0.161 nan 8.190 nan 0.000 0.476 59 E N 0.238 120.340 120.200 -0.164 0.000 2.110 59 E HA -0.264 4.097 4.350 0.018 0.000 0.193 59 E C 2.232 178.671 176.600 -0.267 0.000 0.988 59 E CA 1.378 57.689 56.400 -0.149 0.000 0.804 59 E CB -0.093 29.586 29.700 -0.036 0.000 0.745 59 E HN 0.653 nan 8.360 nan 0.000 0.458 60 Q N 0.217 119.726 119.800 -0.484 0.000 1.985 60 Q HA -0.166 4.185 4.340 0.018 0.000 0.207 60 Q C -0.600 175.272 176.000 -0.213 0.000 0.996 60 Q CA 1.898 57.432 55.803 -0.449 0.000 0.851 60 Q CB -1.066 27.375 28.738 -0.495 0.000 0.921 60 Q HN 0.319 nan 8.270 nan 0.000 0.418 61 P HA -0.152 nan 4.420 nan 0.000 0.220 61 P C 1.402 178.653 177.300 -0.081 0.000 1.148 61 P CA 0.910 63.947 63.100 -0.106 0.000 0.803 61 P CB -0.013 31.630 31.700 -0.095 0.000 0.782 62 L N -0.114 121.056 121.223 -0.087 0.000 1.976 62 L HA -0.117 4.234 4.340 0.018 0.000 0.209 62 L C 2.529 179.377 176.870 -0.038 0.000 1.071 62 L CA 1.744 56.549 54.840 -0.058 0.000 0.746 62 L CB -1.668 40.359 42.059 -0.053 0.000 0.890 62 L HN -0.173 nan 8.230 nan 0.000 0.432 63 L N -0.455 120.743 121.223 -0.042 0.000 2.012 63 L HA -0.242 4.109 4.340 0.018 0.000 0.210 63 L C 2.397 179.264 176.870 -0.005 0.000 1.073 63 L CA 1.734 56.569 54.840 -0.008 0.000 0.748 63 L CB -0.845 41.220 42.059 0.010 0.000 0.891 63 L HN 0.367 nan 8.230 nan 0.000 0.431 64 D N -0.218 120.165 120.400 -0.028 0.000 2.116 64 D HA -0.234 4.417 4.640 0.018 0.000 0.193 64 D C 2.199 178.500 176.300 0.000 0.000 0.998 64 D CA 1.637 55.627 54.000 -0.017 0.000 0.836 64 D CB 0.101 40.878 40.800 -0.039 0.000 0.951 64 D HN 0.089 nan 8.370 nan 0.000 0.449 65 M N 0.064 119.661 119.600 -0.005 0.000 2.236 65 M HA -0.013 4.478 4.480 0.018 0.000 0.266 65 M C 2.465 178.794 176.300 0.049 0.000 1.070 65 M CA 0.717 56.025 55.300 0.014 0.000 1.137 65 M CB -0.823 31.770 32.600 -0.011 0.000 1.378 65 M HN 0.177 nan 8.290 nan 0.000 0.426 66 V N -2.063 117.875 119.914 0.040 0.000 2.548 66 V HA -0.165 3.966 4.120 0.018 0.000 0.249 66 V C 2.331 178.490 176.094 0.109 0.000 1.055 66 V CA 1.053 63.405 62.300 0.085 0.000 1.065 66 V CB -0.794 31.064 31.823 0.058 0.000 0.681 66 V HN 0.223 nan 8.190 nan 0.000 0.462 67 M N 0.251 119.890 119.600 0.065 0.000 2.117 67 M HA -0.138 4.352 4.480 0.018 0.000 0.262 67 M C 2.310 178.642 176.300 0.052 0.000 1.065 67 M CA 2.232 57.563 55.300 0.051 0.000 1.114 67 M CB -1.398 31.223 32.600 0.034 0.000 1.361 67 M HN 0.540 nan 8.290 nan 0.000 0.408 68 Q N -0.622 119.214 119.800 0.060 0.000 2.014 68 Q HA -0.242 4.109 4.340 0.018 0.000 0.207 68 Q C 2.077 178.126 176.000 0.082 0.000 0.993 68 Q CA 2.242 58.081 55.803 0.061 0.000 0.850 68 Q CB -0.453 28.325 28.738 0.066 0.000 0.916 68 Q HN 0.513 nan 8.270 nan 0.000 0.417 69 Y N 0.370 120.667 120.300 -0.006 0.000 2.145 69 Y HA -0.162 4.400 4.550 0.020 0.000 0.286 69 Y C 2.136 178.035 175.900 -0.003 0.000 1.145 69 Y CA 1.900 59.997 58.100 -0.005 0.000 1.148 69 Y CB -0.515 37.942 38.460 -0.005 0.000 0.981 69 Y HN 0.297 nan 8.280 nan 0.000 0.507 70 T N -1.265 113.312 114.554 0.038 0.000 3.361 70 T HA 0.059 4.420 4.350 0.018 0.000 0.251 70 T C 0.567 175.232 174.700 -0.059 0.000 1.131 70 T CA 0.069 62.142 62.100 -0.045 0.000 1.001 70 T CB -0.829 68.064 68.868 0.042 0.000 1.003 70 T HN 0.359 nan 8.240 nan 0.000 0.558 71 R N 0.653 121.116 120.500 -0.063 0.000 3.038 71 R HA -0.187 4.164 4.340 0.018 0.000 0.242 71 R C 1.427 177.714 176.300 -0.020 0.000 0.866 71 R CA 0.429 56.504 56.100 -0.042 0.000 0.601 71 R CB -1.892 28.370 30.300 -0.062 0.000 1.107 71 R HN 0.852 nan 8.270 nan 0.000 0.492 72 G N -0.248 108.550 108.800 -0.003 0.000 2.196 72 G HA2 -0.416 3.555 3.960 0.018 0.000 0.268 72 G HA3 -0.416 3.555 3.960 0.018 0.000 0.268 72 G C 0.054 174.957 174.900 0.004 0.000 0.975 72 G CA 0.341 45.443 45.100 0.004 0.000 0.648 72 G HN 0.584 nan 8.290 nan 0.000 0.538 73 N N 1.081 119.780 118.700 -0.000 0.000 2.402 73 N HA 0.242 4.993 4.740 0.018 0.000 0.259 73 N C 1.538 177.056 175.510 0.013 0.000 1.167 73 N CA 0.300 53.351 53.050 0.001 0.000 0.949 73 N CB 0.300 38.782 38.487 -0.008 0.000 1.212 73 N HN 0.608 nan 8.380 nan 0.000 0.493 74 Q N 1.484 121.292 119.800 0.014 0.000 2.084 74 Q HA -0.119 4.231 4.340 0.018 0.000 0.202 74 Q C 1.121 177.133 176.000 0.020 0.000 0.978 74 Q CA 1.759 57.573 55.803 0.020 0.000 0.844 74 Q CB 0.121 28.869 28.738 0.017 0.000 0.898 74 Q HN 0.631 nan 8.270 nan 0.000 0.426 75 T N 0.677 115.240 114.554 0.015 0.000 2.652 75 T HA -0.140 4.221 4.350 0.018 0.000 0.267 75 T C 1.745 176.457 174.700 0.020 0.000 1.039 75 T CA 0.903 63.012 62.100 0.015 0.000 1.153 75 T CB -0.095 68.779 68.868 0.011 0.000 0.863 75 T HN 0.188 nan 8.240 nan 0.000 0.428 76 R N 1.130 121.642 120.500 0.021 0.000 2.080 76 R HA -0.016 4.335 4.340 0.018 0.000 0.236 76 R C 2.829 179.156 176.300 0.046 0.000 1.137 76 R CA 1.576 57.694 56.100 0.030 0.000 0.943 76 R CB -1.140 29.174 30.300 0.024 0.000 0.846 76 R HN 0.448 nan 8.270 nan 0.000 0.431 77 A N 1.194 124.043 122.820 0.048 0.000 1.917 77 A HA -0.166 4.165 4.320 0.018 0.000 0.219 77 A C 2.385 179.995 177.584 0.044 0.000 1.182 77 A CA 2.150 54.221 52.037 0.057 0.000 0.633 77 A CB -0.646 18.385 19.000 0.052 0.000 0.819 77 A HN 0.420 nan 8.150 nan 0.000 0.448 78 A N -0.820 122.021 122.820 0.035 0.000 2.015 78 A HA 0.064 4.395 4.320 0.018 0.000 0.219 78 A C 2.123 179.724 177.584 0.027 0.000 1.163 78 A CA 1.411 53.465 52.037 0.029 0.000 0.646 78 A CB -0.443 18.572 19.000 0.025 0.000 0.806 78 A HN 0.488 nan 8.150 nan 0.000 0.448 79 L N -1.515 119.726 121.223 0.029 0.000 2.127 79 L HA -0.054 4.297 4.340 0.018 0.000 0.203 79 L C 2.780 179.668 176.870 0.030 0.000 1.080 79 L CA 0.777 55.633 54.840 0.027 0.000 0.768 79 L CB -0.427 41.648 42.059 0.027 0.000 0.924 79 L HN 0.349 nan 8.230 nan 0.000 0.444 80 M N -0.790 118.834 119.600 0.040 0.000 2.106 80 M HA -0.271 4.220 4.480 0.018 0.000 0.259 80 M C 2.230 178.543 176.300 0.021 0.000 1.068 80 M CA 2.023 57.347 55.300 0.039 0.000 1.100 80 M CB -0.296 32.339 32.600 0.059 0.000 1.351 80 M HN 0.300 nan 8.290 nan 0.000 0.404 81 M N -1.369 118.244 119.600 0.022 0.000 2.447 81 M HA 0.098 4.589 4.480 0.018 0.000 0.264 81 M C 1.114 177.423 176.300 0.015 0.000 1.095 81 M CA 0.803 56.112 55.300 0.015 0.000 1.125 81 M CB 0.245 32.857 32.600 0.019 0.000 1.389 81 M HN 0.516 nan 8.290 nan 0.000 0.459 82 G N 2.592 111.402 108.800 0.018 0.000 2.171 82 G HA2 -0.216 3.755 3.960 0.018 0.000 0.238 82 G HA3 -0.216 3.755 3.960 0.018 0.000 0.238 82 G C 0.002 174.913 174.900 0.018 0.000 1.039 82 G CA 0.353 45.463 45.100 0.017 0.000 0.759 82 G HN 0.606 nan 8.290 nan 0.000 0.501 83 I N -3.299 117.283 120.570 0.021 0.000 2.846 83 I HA 0.725 4.906 4.170 0.018 0.000 0.307 83 I C 0.108 176.237 176.117 0.020 0.000 1.053 83 I CA -1.624 59.689 61.300 0.022 0.000 1.050 83 I CB 1.612 39.628 38.000 0.026 0.000 1.239 83 I HN -0.059 nan 8.210 nan 0.000 0.439 84 N N 2.867 121.578 118.700 0.018 0.000 2.356 84 N HA -0.029 4.721 4.740 0.018 0.000 0.252 84 N C 1.003 176.523 175.510 0.017 0.000 1.241 84 N CA 0.398 53.458 53.050 0.016 0.000 0.861 84 N CB 0.843 39.338 38.487 0.013 0.000 1.075 84 N HN 0.766 nan 8.380 nan 0.000 0.461 85 R N 2.410 122.919 120.500 0.016 0.000 2.117 85 R HA -0.162 4.189 4.340 0.018 0.000 0.243 85 R C 1.707 178.016 176.300 0.015 0.000 1.143 85 R CA 2.036 58.146 56.100 0.016 0.000 0.968 85 R CB -0.631 29.678 30.300 0.014 0.000 0.863 85 R HN 0.755 nan 8.270 nan 0.000 0.444 86 G N -0.733 108.075 108.800 0.012 0.000 2.421 86 G HA2 -0.246 3.725 3.960 0.018 0.000 0.216 86 G HA3 -0.246 3.725 3.960 0.018 0.000 0.216 86 G C 1.310 176.217 174.900 0.012 0.000 1.171 86 G CA 1.223 46.329 45.100 0.010 0.000 0.775 86 G HN 0.362 nan 8.290 nan 0.000 0.543 87 T N 1.310 115.873 114.554 0.014 0.000 2.665 87 T HA -0.192 4.169 4.350 0.018 0.000 0.268 87 T C 2.226 176.941 174.700 0.024 0.000 1.035 87 T CA 1.356 63.467 62.100 0.018 0.000 1.151 87 T CB -0.324 68.558 68.868 0.022 0.000 0.862 87 T HN 0.144 nan 8.240 nan 0.000 0.438 88 L N 1.696 122.935 121.223 0.027 0.000 2.079 88 L HA -0.114 4.237 4.340 0.018 0.000 0.210 88 L C 2.332 179.222 176.870 0.033 0.000 1.081 88 L CA 1.679 56.540 54.840 0.035 0.000 0.752 88 L CB -0.545 41.533 42.059 0.032 0.000 0.896 88 L HN 0.181 nan 8.230 nan 0.000 0.433 89 R N -0.768 119.745 120.500 0.022 0.000 2.066 89 R HA -0.117 4.234 4.340 0.018 0.000 0.232 89 R C 2.283 178.589 176.300 0.010 0.000 1.131 89 R CA 0.974 57.084 56.100 0.017 0.000 0.955 89 R CB -0.685 29.621 30.300 0.011 0.000 0.851 89 R HN 0.210 nan 8.270 nan 0.000 0.432 90 K N 1.873 122.275 120.400 0.003 0.000 2.032 90 K HA -0.206 4.125 4.320 0.018 0.000 0.218 90 K C 1.892 178.476 176.600 -0.028 0.000 1.054 90 K CA 1.801 58.080 56.287 -0.014 0.000 0.941 90 K CB -0.140 32.354 32.500 -0.011 0.000 0.720 90 K HN 0.172 nan 8.250 nan 0.000 0.449 91 K N 0.421 120.821 120.400 0.001 0.000 2.032 91 K HA -0.123 4.208 4.320 0.018 0.000 0.209 91 K C 2.368 179.006 176.600 0.063 0.000 1.048 91 K CA 1.470 57.770 56.287 0.022 0.000 0.927 91 K CB -0.295 32.273 32.500 0.113 0.000 0.712 91 K HN 0.142 nan 8.250 nan 0.000 0.441 92 L N 1.106 122.378 121.223 0.081 0.000 2.043 92 L HA -0.246 4.105 4.340 0.018 0.000 0.212 92 L C 2.586 179.488 176.870 0.053 0.000 1.075 92 L CA 1.314 56.210 54.840 0.094 0.000 0.752 92 L CB -0.448 41.647 42.059 0.060 0.000 0.891 92 L HN 0.150 nan 8.230 nan 0.000 0.432 93 K N 0.965 121.366 120.400 0.002 0.000 2.057 93 K HA -0.217 4.113 4.320 0.018 0.000 0.206 93 K C 2.122 178.675 176.600 -0.079 0.000 1.050 93 K CA 1.469 57.741 56.287 -0.025 0.000 0.935 93 K CB -0.134 32.348 32.500 -0.029 0.000 0.715 93 K HN 0.040 nan 8.250 nan 0.000 0.439 94 K N -0.854 119.439 120.400 -0.178 0.000 2.113 94 K HA -0.193 4.138 4.320 0.018 0.000 0.208 94 K C 0.590 176.900 176.600 -0.484 0.000 1.047 94 K CA 1.640 57.691 56.287 -0.393 0.000 0.928 94 K CB -0.093 32.035 32.500 -0.622 0.000 0.716 94 K HN 0.275 nan 8.250 nan 0.000 0.446 95 Y N -0.394 119.904 120.300 -0.002 0.000 2.607 95 Y HA 0.299 4.859 4.550 0.016 0.000 0.266 95 Y C 0.876 176.774 175.900 -0.004 0.000 1.178 95 Y CA -0.186 57.910 58.100 -0.005 0.000 1.226 95 Y CB 0.717 39.172 38.460 -0.008 0.000 1.144 95 Y HN 0.203 nan 8.280 nan 0.000 0.528 96 G N 1.281 110.123 108.800 0.071 0.000 2.390 96 G HA2 -0.340 3.631 3.960 0.018 0.000 0.299 96 G HA3 -0.340 3.631 3.960 0.018 0.000 0.299 96 G C 0.746 175.685 174.900 0.066 0.000 1.002 96 G CA 0.887 46.018 45.100 0.051 0.000 0.979 96 G HN 0.487 nan 8.290 nan 0.000 0.513 97 M N 0.027 119.678 119.600 0.086 0.000 2.495 97 M HA 0.083 4.574 4.480 0.018 0.000 0.237 97 M C 1.598 177.924 176.300 0.044 0.000 1.131 97 M CA 0.177 55.517 55.300 0.067 0.000 1.032 97 M CB -0.339 32.309 32.600 0.080 0.000 1.513 97 M HN 0.557 nan 8.290 nan 0.000 0.488 98 N N 0.000 118.722 118.700 0.037 0.000 1.763 98 N HA 0.000 4.751 4.740 0.018 0.000 0.220 98 N CA 0.000 53.065 53.050 0.024 0.000 0.885 98 N CB 0.000 38.498 38.487 0.018 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667