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 3jrg_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 0.000 174.597 174.600 -0.005 0.000 1.055 8 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 9 D N 0.545 120.941 120.400 -0.007 0.000 2.966 9 D HA 0.475 5.124 4.640 0.016 0.000 0.222 9 D C 0.774 177.067 176.300 -0.012 0.000 1.292 9 D CA 0.196 54.191 54.000 -0.008 0.000 0.907 9 D CB 2.156 42.952 40.800 -0.007 0.000 1.621 9 D HN 0.275 nan 8.370 nan 0.000 0.557 10 V N 1.620 121.525 119.914 -0.015 0.000 2.535 10 V HA 0.299 4.428 4.120 0.016 0.000 0.246 10 V C 0.751 176.830 176.094 -0.025 0.000 1.045 10 V CA 0.696 62.983 62.300 -0.021 0.000 1.058 10 V CB -0.484 31.325 31.823 -0.024 0.000 0.689 10 V HN 0.456 nan 8.190 nan 0.000 0.461 11 L N 3.282 124.491 121.223 -0.023 0.000 2.270 11 L HA 0.601 4.951 4.340 0.016 0.000 0.286 11 L C 0.063 176.919 176.870 -0.022 0.000 1.059 11 L CA 0.341 55.165 54.840 -0.027 0.000 0.839 11 L CB 0.888 42.931 42.059 -0.027 0.000 1.221 11 L HN 0.591 nan 8.230 nan 0.000 0.431 12 T N 0.427 114.967 114.554 -0.023 0.000 2.883 12 T HA 0.768 5.128 4.350 0.016 0.000 0.301 12 T C -0.530 174.157 174.700 -0.020 0.000 1.158 12 T CA -0.770 61.318 62.100 -0.019 0.000 1.007 12 T CB 2.173 71.031 68.868 -0.015 0.000 1.186 12 T HN 0.213 nan 8.240 nan 0.000 0.499 13 V N -0.988 118.915 119.914 -0.018 0.000 2.914 13 V HA 0.850 4.980 4.120 0.016 0.000 0.314 13 V C -0.246 175.840 176.094 -0.014 0.000 1.084 13 V CA -0.989 61.300 62.300 -0.018 0.000 0.963 13 V CB 1.782 33.593 31.823 -0.020 0.000 1.025 13 V HN 1.068 nan 8.190 nan 0.000 0.432 14 S N 2.631 118.323 115.700 -0.014 0.000 2.523 14 S HA 0.609 5.089 4.470 0.016 0.000 0.275 14 S C 0.353 174.948 174.600 -0.010 0.000 1.281 14 S CA 0.051 58.244 58.200 -0.011 0.000 1.050 14 S CB 0.777 63.971 63.200 -0.010 0.000 0.937 14 S HN 1.315 nan 8.310 nan 0.000 0.492 15 T N -0.865 113.684 114.554 -0.008 0.000 2.940 15 T HA 0.797 5.157 4.350 0.016 0.000 0.288 15 T C -0.450 174.246 174.700 -0.005 0.000 1.045 15 T CA -0.907 61.188 62.100 -0.007 0.000 1.018 15 T CB 1.255 70.120 68.868 -0.005 0.000 1.151 15 T HN 0.699 nan 8.240 nan 0.000 0.529 16 V N 0.349 120.261 119.914 -0.004 0.000 2.686 16 V HA 0.763 4.893 4.120 0.016 0.000 0.306 16 V C -0.800 175.293 176.094 -0.003 0.000 1.065 16 V CA -1.272 61.026 62.300 -0.004 0.000 0.894 16 V CB 1.027 32.847 31.823 -0.004 0.000 1.004 16 V HN 1.200 nan 8.190 nan 0.000 0.424 17 N N 2.555 121.254 118.700 -0.002 0.000 2.458 17 N HA 0.385 5.135 4.740 0.016 0.000 0.271 17 N C 1.285 176.795 175.510 -0.001 0.000 1.210 17 N CA -0.138 52.911 53.050 -0.001 0.000 0.978 17 N CB 1.192 39.679 38.487 -0.001 0.000 1.206 17 N HN 0.857 nan 8.380 nan 0.000 0.536 18 S N -1.062 114.638 115.700 -0.000 0.000 2.407 18 S HA -0.337 4.143 4.470 0.016 0.000 0.235 18 S C 1.272 175.871 174.600 -0.001 0.000 1.036 18 S CA 1.310 59.510 58.200 -0.000 0.000 1.013 18 S CB -0.652 62.548 63.200 0.000 0.000 0.820 18 S HN 0.773 nan 8.310 nan 0.000 0.476 19 Q N 0.494 120.294 119.800 -0.001 0.000 2.282 19 Q HA 0.089 4.439 4.340 0.016 0.000 0.205 19 Q C -0.592 175.407 176.000 -0.001 0.000 0.915 19 Q CA 0.231 56.034 55.803 -0.001 0.000 0.949 19 Q CB -0.255 28.482 28.738 -0.000 0.000 1.035 19 Q HN 0.469 nan 8.270 nan 0.000 0.484 20 D N 0.047 120.446 120.400 -0.001 0.000 3.076 20 D HA -0.187 4.463 4.640 0.016 0.000 0.218 20 D C -0.991 175.308 176.300 -0.002 0.000 1.156 20 D CA 0.957 54.956 54.000 -0.002 0.000 0.921 20 D CB -0.641 40.158 40.800 -0.001 0.000 1.113 20 D HN 0.449 nan 8.370 nan 0.000 0.418 21 Q N 0.129 119.928 119.800 -0.002 0.000 2.296 21 Q HA 0.473 4.823 4.340 0.016 0.000 0.257 21 Q C -0.016 175.982 176.000 -0.002 0.000 0.942 21 Q CA -0.552 55.250 55.803 -0.002 0.000 0.939 21 Q CB 1.821 30.558 28.738 -0.001 0.000 1.198 21 Q HN 0.042 nan 8.270 nan 0.000 0.429 22 V N 2.432 122.345 119.914 -0.003 0.000 2.775 22 V HA 0.394 4.524 4.120 0.016 0.000 0.299 22 V C 0.319 176.410 176.094 -0.004 0.000 1.062 22 V CA 0.086 62.384 62.300 -0.004 0.000 1.063 22 V CB 1.470 33.291 31.823 -0.004 0.000 0.994 22 V HN 0.862 nan 8.190 nan 0.000 0.483 23 T N 3.342 117.894 114.554 -0.004 0.000 3.225 23 T HA 0.255 4.615 4.350 0.016 0.000 0.356 23 T C -1.125 173.572 174.700 -0.005 0.000 1.460 23 T CA -0.761 61.337 62.100 -0.004 0.000 1.126 23 T CB 1.543 70.409 68.868 -0.003 0.000 1.321 23 T HN 0.588 nan 8.240 nan 0.000 0.478 24 Q N 2.966 122.763 119.800 -0.006 0.000 2.340 24 Q HA 0.471 4.821 4.340 0.016 0.000 0.249 24 Q C -0.071 175.925 176.000 -0.006 0.000 0.957 24 Q CA -0.240 55.559 55.803 -0.007 0.000 0.882 24 Q CB 1.556 30.289 28.738 -0.008 0.000 1.235 24 Q HN 0.813 nan 8.270 nan 0.000 0.439 25 K N 0.660 121.056 120.400 -0.008 0.000 2.508 25 K HA 0.595 4.925 4.320 0.016 0.000 0.260 25 K C -2.904 173.691 176.600 -0.008 0.000 0.949 25 K CA -1.886 54.397 56.287 -0.006 0.000 0.834 25 K CB 2.485 34.982 32.500 -0.005 0.000 1.365 25 K HN 0.163 nan 8.250 nan 0.000 0.437 26 P HA -0.013 nan 4.420 nan 0.000 0.275 26 P C 0.691 177.984 177.300 -0.011 0.000 1.228 26 P CA -0.572 62.523 63.100 -0.009 0.000 0.786 26 P CB 0.770 32.467 31.700 -0.005 0.000 0.927 27 L N 4.011 125.224 121.223 -0.015 0.000 2.079 27 L HA -0.199 4.151 4.340 0.016 0.000 0.210 27 L C 2.794 179.654 176.870 -0.016 0.000 1.081 27 L CA 1.914 56.743 54.840 -0.020 0.000 0.752 27 L CB -1.094 40.950 42.059 -0.026 0.000 0.896 27 L HN 0.404 nan 8.230 nan 0.000 0.433 28 R N -1.153 119.340 120.500 -0.011 0.000 2.105 28 R HA -0.201 4.148 4.340 0.016 0.000 0.239 28 R C 1.626 177.927 176.300 0.001 0.000 1.135 28 R CA 1.830 57.927 56.100 -0.004 0.000 0.967 28 R CB -1.226 29.075 30.300 0.002 0.000 0.861 28 R HN 0.294 nan 8.270 nan 0.000 0.442 29 D N 0.855 121.256 120.400 0.001 0.000 2.182 29 D HA -0.097 4.553 4.640 0.016 0.000 0.201 29 D C 1.839 178.140 176.300 0.002 0.000 0.986 29 D CA 1.769 55.772 54.000 0.005 0.000 0.847 29 D CB -0.067 40.735 40.800 0.003 0.000 0.942 29 D HN 0.301 nan 8.370 nan 0.000 0.467 30 S N -0.480 115.216 115.700 -0.007 0.000 2.395 30 S HA -0.053 4.427 4.470 0.016 0.000 0.225 30 S C 2.280 176.869 174.600 -0.018 0.000 1.027 30 S CA 0.277 58.469 58.200 -0.013 0.000 0.965 30 S CB -0.093 63.095 63.200 -0.021 0.000 0.812 30 S HN 0.090 nan 8.310 nan 0.000 0.482 31 V N 2.112 122.014 119.914 -0.020 0.000 2.343 31 V HA -0.178 3.952 4.120 0.016 0.000 0.247 31 V C 2.407 178.497 176.094 -0.006 0.000 1.051 31 V CA 1.714 63.999 62.300 -0.026 0.000 1.036 31 V CB -0.513 31.294 31.823 -0.026 0.000 0.654 31 V HN 0.403 nan 8.190 nan 0.000 0.451 32 K N -0.320 120.089 120.400 0.014 0.000 2.057 32 K HA -0.244 4.086 4.320 0.016 0.000 0.207 32 K C 2.337 178.964 176.600 0.045 0.000 1.049 32 K CA 1.723 58.035 56.287 0.042 0.000 0.931 32 K CB -0.130 32.395 32.500 0.043 0.000 0.714 32 K HN 0.516 nan 8.250 nan 0.000 0.440 33 Q N -0.042 119.772 119.800 0.025 0.000 2.050 33 Q HA -0.187 4.162 4.340 0.016 0.000 0.202 33 Q C 1.926 177.935 176.000 0.015 0.000 0.980 33 Q CA 1.631 57.448 55.803 0.024 0.000 0.840 33 Q CB -0.214 28.531 28.738 0.011 0.000 0.898 33 Q HN 0.402 nan 8.270 nan 0.000 0.424 34 A N 0.792 123.605 122.820 -0.012 0.000 1.927 34 A HA -0.232 4.098 4.320 0.016 0.000 0.220 34 A C 2.025 179.581 177.584 -0.047 0.000 1.185 34 A CA 1.755 53.768 52.037 -0.040 0.000 0.639 34 A CB -0.820 18.136 19.000 -0.073 0.000 0.820 34 A HN 0.459 nan 8.150 nan 0.000 0.451 35 L N -1.372 119.821 121.223 -0.049 0.000 2.049 35 L HA -0.126 4.224 4.340 0.016 0.000 0.203 35 L C 2.559 179.411 176.870 -0.030 0.000 1.074 35 L CA 1.252 56.004 54.840 -0.146 0.000 0.749 35 L CB -0.565 41.455 42.059 -0.065 0.000 0.907 35 L HN 0.238 nan 8.230 nan 0.000 0.439 36 K N 0.390 120.877 120.400 0.145 0.000 2.117 36 K HA -0.314 4.016 4.320 0.016 0.000 0.215 36 K C 1.910 178.594 176.600 0.139 0.000 1.053 36 K CA 2.420 58.822 56.287 0.192 0.000 0.935 36 K CB -0.528 32.040 32.500 0.114 0.000 0.719 36 K HN 0.260 nan 8.250 nan 0.000 0.460 37 N N 0.063 118.807 118.700 0.073 0.000 2.062 37 N HA -0.190 4.560 4.740 0.016 0.000 0.191 37 N C 1.795 177.346 175.510 0.068 0.000 1.042 37 N CA 1.402 54.489 53.050 0.061 0.000 0.845 37 N CB -0.538 37.973 38.487 0.039 0.000 1.024 37 N HN 0.187 nan 8.380 nan 0.000 0.424 38 Y N 0.558 120.772 120.300 -0.143 0.000 2.069 38 Y HA -0.273 4.285 4.550 0.014 0.000 0.278 38 Y C 1.855 177.671 175.900 -0.141 0.000 1.175 38 Y CA 1.886 59.860 58.100 -0.210 0.000 1.134 38 Y CB -1.083 37.145 38.460 -0.387 0.000 0.965 38 Y HN 0.190 nan 8.280 nan 0.000 0.498 39 F N -0.280 119.599 119.950 -0.118 0.000 2.102 39 F HA -0.203 4.330 4.527 0.011 0.000 0.298 39 F C 2.705 178.428 175.800 -0.129 0.000 1.105 39 F CA 0.931 58.808 58.000 -0.205 0.000 1.239 39 F CB -0.952 37.995 39.000 -0.090 0.000 0.991 39 F HN 0.154 nan 8.300 nan 0.000 0.474 40 A N 0.043 122.946 122.820 0.139 0.000 1.903 40 A HA -0.315 4.015 4.320 0.016 0.000 0.219 40 A C 2.080 179.682 177.584 0.031 0.000 1.191 40 A CA 2.193 54.274 52.037 0.073 0.000 0.638 40 A CB -0.962 18.077 19.000 0.065 0.000 0.823 40 A HN 0.493 nan 8.150 nan 0.000 0.451 41 Q N -0.655 119.154 119.800 0.015 0.000 2.123 41 Q HA 0.089 4.439 4.340 0.016 0.000 0.199 41 Q C 0.071 176.061 176.000 -0.017 0.000 0.966 41 Q CA 0.181 55.987 55.803 0.006 0.000 0.845 41 Q CB -0.279 28.473 28.738 0.024 0.000 0.907 41 Q HN 0.629 nan 8.270 nan 0.000 0.439 42 L N 2.245 123.430 121.223 -0.063 0.000 2.513 42 L HA -0.003 4.347 4.340 0.016 0.000 0.272 42 L C 0.052 176.904 176.870 -0.029 0.000 1.187 42 L CA 0.301 55.100 54.840 -0.069 0.000 0.895 42 L CB 0.092 42.066 42.059 -0.142 0.000 1.147 42 L HN 0.182 nan 8.230 nan 0.000 0.483 43 N N 3.192 121.881 118.700 -0.019 0.000 3.234 43 N HA 0.187 4.937 4.740 0.016 0.000 0.272 43 N C 0.793 176.295 175.510 -0.013 0.000 1.254 43 N CA 0.185 53.228 53.050 -0.012 0.000 1.087 43 N CB 0.815 39.299 38.487 -0.006 0.000 1.356 43 N HN 0.978 nan 8.380 nan 0.000 0.511 44 G N 1.262 110.051 108.800 -0.017 0.000 2.153 44 G HA2 -0.309 3.661 3.960 0.016 0.000 0.252 44 G HA3 -0.309 3.661 3.960 0.016 0.000 0.252 44 G C 0.040 174.933 174.900 -0.012 0.000 0.994 44 G CA -0.031 45.059 45.100 -0.017 0.000 0.698 44 G HN 0.500 nan 8.290 nan 0.000 0.521 45 Q N 0.417 120.209 119.800 -0.014 0.000 2.340 45 Q HA 0.364 4.714 4.340 0.016 0.000 0.249 45 Q C -0.243 175.757 176.000 0.001 0.000 0.957 45 Q CA -0.652 55.148 55.803 -0.006 0.000 0.882 45 Q CB 0.691 29.424 28.738 -0.008 0.000 1.235 45 Q HN 0.321 nan 8.270 nan 0.000 0.439 46 D N 1.126 121.535 120.400 0.014 0.000 2.525 46 D HA 0.039 4.689 4.640 0.016 0.000 0.235 46 D C -0.846 175.481 176.300 0.045 0.000 1.137 46 D CA 0.327 54.343 54.000 0.028 0.000 0.868 46 D CB 0.644 41.462 40.800 0.030 0.000 1.180 46 D HN 0.090 nan 8.370 nan 0.000 0.465 47 V N 3.652 123.606 119.914 0.066 0.000 2.334 47 V HA 0.178 4.308 4.120 0.016 0.000 0.281 47 V C 1.231 177.391 176.094 0.110 0.000 1.016 47 V CA -0.568 61.800 62.300 0.113 0.000 0.832 47 V CB 1.171 33.092 31.823 0.165 0.000 0.999 47 V HN 0.539 nan 8.190 nan 0.000 0.439 48 N N 2.904 121.666 118.700 0.103 0.000 2.349 48 N HA 0.039 4.789 4.740 0.016 0.000 0.180 48 N C -0.138 175.427 175.510 0.092 0.000 1.024 48 N CA 0.578 53.678 53.050 0.082 0.000 0.869 48 N CB 0.528 39.053 38.487 0.064 0.000 1.022 48 N HN 0.753 nan 8.380 nan 0.000 0.433 49 D N 0.560 121.022 120.400 0.103 0.000 2.613 49 D HA 0.108 4.758 4.640 0.016 0.000 0.312 49 D C 0.305 176.678 176.300 0.122 0.000 1.202 49 D CA -0.198 53.866 54.000 0.107 0.000 0.825 49 D CB 1.256 42.106 40.800 0.084 0.000 1.113 49 D HN 0.059 nan 8.370 nan 0.000 0.502 50 L N 0.647 121.962 121.223 0.153 0.000 2.217 50 L HA 0.003 4.353 4.340 0.016 0.000 0.211 50 L C 1.475 178.414 176.870 0.115 0.000 1.107 50 L CA 1.631 56.557 54.840 0.144 0.000 0.783 50 L CB -0.409 41.777 42.059 0.212 0.000 0.919 50 L HN 0.404 nan 8.230 nan 0.000 0.442 51 Y N 0.405 120.735 120.300 0.051 0.000 2.109 51 Y HA -0.245 4.311 4.550 0.009 0.000 0.285 51 Y C 2.621 178.537 175.900 0.028 0.000 1.131 51 Y CA 2.068 60.191 58.100 0.038 0.000 1.121 51 Y CB -0.100 38.383 38.460 0.039 0.000 0.987 51 Y HN 0.296 nan 8.280 nan 0.000 0.495 52 E N 0.379 120.695 120.200 0.194 0.000 2.209 52 E HA -0.213 4.146 4.350 0.016 0.000 0.196 52 E C 1.977 178.581 176.600 0.007 0.000 0.993 52 E CA 1.216 57.678 56.400 0.103 0.000 0.819 52 E CB -0.624 29.149 29.700 0.122 0.000 0.745 52 E HN 0.519 nan 8.360 nan 0.000 0.477 53 L N -0.650 120.564 121.223 -0.016 0.000 1.976 53 L HA -0.132 4.218 4.340 0.016 0.000 0.209 53 L C 2.235 179.030 176.870 -0.125 0.000 1.071 53 L CA 1.659 56.459 54.840 -0.067 0.000 0.746 53 L CB -0.733 41.270 42.059 -0.093 0.000 0.890 53 L HN 0.087 nan 8.230 nan 0.000 0.432 54 V N -0.477 119.335 119.914 -0.171 0.000 2.427 54 V HA -0.251 3.879 4.120 0.016 0.000 0.248 54 V C 2.515 178.479 176.094 -0.218 0.000 1.051 54 V CA 1.589 63.767 62.300 -0.202 0.000 1.048 54 V CB -0.739 30.962 31.823 -0.205 0.000 0.666 54 V HN 0.494 nan 8.190 nan 0.000 0.456 55 L N 1.055 122.104 121.223 -0.291 0.000 1.990 55 L HA -0.196 4.153 4.340 0.016 0.000 0.213 55 L C 2.538 179.358 176.870 -0.084 0.000 1.072 55 L CA 2.490 57.194 54.840 -0.228 0.000 0.755 55 L CB -0.868 41.049 42.059 -0.236 0.000 0.889 55 L HN 0.249 nan 8.230 nan 0.000 0.432 56 A N -1.245 121.563 122.820 -0.020 0.000 1.940 56 A HA -0.274 4.056 4.320 0.016 0.000 0.219 56 A C 2.234 179.732 177.584 -0.143 0.000 1.176 56 A CA 1.934 53.997 52.037 0.043 0.000 0.631 56 A CB -0.655 18.415 19.000 0.116 0.000 0.814 56 A HN 0.549 nan 8.150 nan 0.000 0.446 57 E N -0.891 119.225 120.200 -0.140 0.000 2.285 57 E HA -0.002 4.357 4.350 0.016 0.000 0.194 57 E C 1.587 178.087 176.600 -0.167 0.000 0.997 57 E CA 0.947 57.252 56.400 -0.160 0.000 0.845 57 E CB 0.074 29.684 29.700 -0.150 0.000 0.782 57 E HN 0.331 nan 8.360 nan 0.000 0.491 58 V N -0.139 119.679 119.914 -0.159 0.000 2.795 58 V HA 0.007 4.137 4.120 0.016 0.000 0.243 58 V C 1.775 177.782 176.094 -0.145 0.000 1.069 58 V CA 0.908 63.127 62.300 -0.136 0.000 1.089 58 V CB -0.102 31.653 31.823 -0.114 0.000 0.756 58 V HN 0.160 nan 8.190 nan 0.000 0.471 59 E N 0.234 120.336 120.200 -0.163 0.000 2.150 59 E HA -0.225 4.135 4.350 0.016 0.000 0.193 59 E C 2.275 178.706 176.600 -0.282 0.000 0.985 59 E CA 1.146 57.458 56.400 -0.147 0.000 0.814 59 E CB -0.038 29.664 29.700 0.004 0.000 0.752 59 E HN 0.653 nan 8.360 nan 0.000 0.466 60 Q N -0.039 119.462 119.800 -0.497 0.000 2.050 60 Q HA -0.118 4.232 4.340 0.016 0.000 0.202 60 Q C -0.649 175.217 176.000 -0.223 0.000 0.980 60 Q CA 1.358 56.877 55.803 -0.473 0.000 0.840 60 Q CB -0.894 27.525 28.738 -0.532 0.000 0.898 60 Q HN 0.269 nan 8.270 nan 0.000 0.424 61 P HA -0.167 nan 4.420 nan 0.000 0.216 61 P C 1.386 178.636 177.300 -0.083 0.000 1.153 61 P CA 0.890 63.925 63.100 -0.109 0.000 0.848 61 P CB -0.072 31.568 31.700 -0.100 0.000 0.787 62 L N -0.912 120.260 121.223 -0.086 0.000 2.017 62 L HA -0.126 4.224 4.340 0.016 0.000 0.208 62 L C 2.210 179.059 176.870 -0.035 0.000 1.073 62 L CA 1.785 56.591 54.840 -0.056 0.000 0.745 62 L CB -1.527 40.502 42.059 -0.050 0.000 0.894 62 L HN -0.142 nan 8.230 nan 0.000 0.432 63 L N -0.435 120.765 121.223 -0.038 0.000 1.976 63 L HA -0.223 4.127 4.340 0.016 0.000 0.209 63 L C 2.426 179.293 176.870 -0.004 0.000 1.071 63 L CA 1.712 56.550 54.840 -0.004 0.000 0.746 63 L CB -0.911 41.158 42.059 0.017 0.000 0.890 63 L HN 0.337 nan 8.230 nan 0.000 0.432 64 D N -0.220 120.164 120.400 -0.026 0.000 2.133 64 D HA -0.257 4.393 4.640 0.016 0.000 0.192 64 D C 2.177 178.477 176.300 0.001 0.000 1.001 64 D CA 1.782 55.772 54.000 -0.016 0.000 0.844 64 D CB 0.057 40.835 40.800 -0.036 0.000 0.944 64 D HN 0.062 nan 8.370 nan 0.000 0.447 65 M N 0.060 119.656 119.600 -0.006 0.000 2.156 65 M HA -0.055 4.435 4.480 0.016 0.000 0.264 65 M C 2.508 178.835 176.300 0.045 0.000 1.067 65 M CA 0.928 56.234 55.300 0.009 0.000 1.131 65 M CB -1.000 31.590 32.600 -0.017 0.000 1.368 65 M HN 0.209 nan 8.290 nan 0.000 0.416 66 V N -2.344 117.593 119.914 0.038 0.000 2.515 66 V HA -0.157 3.973 4.120 0.016 0.000 0.250 66 V C 2.187 178.344 176.094 0.105 0.000 1.058 66 V CA 1.093 63.441 62.300 0.081 0.000 1.064 66 V CB -0.860 30.994 31.823 0.052 0.000 0.675 66 V HN 0.284 nan 8.190 nan 0.000 0.461 67 M N 0.005 119.643 119.600 0.063 0.000 2.476 67 M HA 0.003 4.492 4.480 0.016 0.000 0.262 67 M C 2.156 178.484 176.300 0.047 0.000 1.079 67 M CA 1.275 56.605 55.300 0.050 0.000 1.104 67 M CB -1.010 31.611 32.600 0.034 0.000 1.409 67 M HN 0.557 nan 8.290 nan 0.000 0.467 68 Q N -1.297 118.540 119.800 0.061 0.000 2.062 68 Q HA -0.146 4.204 4.340 0.016 0.000 0.196 68 Q C 1.971 178.019 176.000 0.081 0.000 0.967 68 Q CA 1.200 57.037 55.803 0.058 0.000 0.832 68 Q CB -0.189 28.583 28.738 0.057 0.000 0.899 68 Q HN 0.464 nan 8.270 nan 0.000 0.442 69 Y N 1.562 121.859 120.300 -0.006 0.000 2.181 69 Y HA -0.203 4.358 4.550 0.018 0.000 0.288 69 Y C 2.423 178.322 175.900 -0.003 0.000 1.146 69 Y CA 1.903 60.001 58.100 -0.005 0.000 1.164 69 Y CB -0.177 38.280 38.460 -0.005 0.000 0.982 69 Y HN 0.159 nan 8.280 nan 0.000 0.515 70 T N -2.303 112.290 114.554 0.066 0.000 3.148 70 T HA 0.053 4.413 4.350 0.016 0.000 0.253 70 T C 0.947 175.622 174.700 -0.042 0.000 1.134 70 T CA 0.480 62.572 62.100 -0.013 0.000 1.051 70 T CB -0.352 68.547 68.868 0.052 0.000 0.959 70 T HN 0.280 nan 8.240 nan 0.000 0.525 71 R N 0.279 120.756 120.500 -0.037 0.000 3.332 71 R HA -0.135 4.215 4.340 0.016 0.000 0.263 71 R C 1.219 177.510 176.300 -0.014 0.000 1.053 71 R CA 0.963 57.042 56.100 -0.034 0.000 0.705 71 R CB -1.975 28.290 30.300 -0.059 0.000 1.166 71 R HN 1.075 nan 8.270 nan 0.000 0.427 72 G N -0.806 107.995 108.800 0.002 0.000 2.212 72 G HA2 -0.430 3.540 3.960 0.016 0.000 0.266 72 G HA3 -0.430 3.540 3.960 0.016 0.000 0.266 72 G C 0.074 174.979 174.900 0.008 0.000 0.978 72 G CA 0.259 45.363 45.100 0.007 0.000 0.632 72 G HN 0.647 nan 8.290 nan 0.000 0.537 73 N N 1.256 119.958 118.700 0.003 0.000 2.400 73 N HA 0.171 4.921 4.740 0.016 0.000 0.267 73 N C 1.584 177.104 175.510 0.016 0.000 1.208 73 N CA 0.489 53.542 53.050 0.005 0.000 0.951 73 N CB 0.283 38.768 38.487 -0.004 0.000 1.227 73 N HN 0.641 nan 8.380 nan 0.000 0.488 74 Q N 1.500 121.310 119.800 0.016 0.000 2.096 74 Q HA -0.137 4.213 4.340 0.016 0.000 0.204 74 Q C 1.196 177.209 176.000 0.021 0.000 0.982 74 Q CA 1.829 57.645 55.803 0.021 0.000 0.850 74 Q CB 0.130 28.878 28.738 0.018 0.000 0.901 74 Q HN 0.627 nan 8.270 nan 0.000 0.422 75 T N 0.639 115.203 114.554 0.017 0.000 2.674 75 T HA -0.140 4.220 4.350 0.016 0.000 0.265 75 T C 1.733 176.446 174.700 0.021 0.000 1.039 75 T CA 1.161 63.271 62.100 0.016 0.000 1.150 75 T CB -0.138 68.737 68.868 0.011 0.000 0.864 75 T HN 0.272 nan 8.240 nan 0.000 0.427 76 R N 1.165 121.679 120.500 0.023 0.000 2.066 76 R HA 0.057 4.407 4.340 0.016 0.000 0.232 76 R C 2.895 179.224 176.300 0.047 0.000 1.131 76 R CA 1.246 57.365 56.100 0.032 0.000 0.955 76 R CB -0.725 29.592 30.300 0.028 0.000 0.851 76 R HN 0.380 nan 8.270 nan 0.000 0.432 77 A N 1.836 124.687 122.820 0.051 0.000 1.903 77 A HA -0.223 4.107 4.320 0.016 0.000 0.219 77 A C 2.470 180.081 177.584 0.044 0.000 1.191 77 A CA 2.104 54.176 52.037 0.059 0.000 0.638 77 A CB -0.756 18.276 19.000 0.054 0.000 0.823 77 A HN 0.426 nan 8.150 nan 0.000 0.451 78 A N -0.386 122.455 122.820 0.035 0.000 1.902 78 A HA -0.044 4.285 4.320 0.016 0.000 0.217 78 A C 2.141 179.741 177.584 0.027 0.000 1.181 78 A CA 1.558 53.613 52.037 0.029 0.000 0.623 78 A CB -0.602 18.413 19.000 0.025 0.000 0.818 78 A HN 0.514 nan 8.150 nan 0.000 0.443 79 L N -1.611 119.629 121.223 0.028 0.000 2.217 79 L HA -0.096 4.254 4.340 0.016 0.000 0.211 79 L C 2.726 179.613 176.870 0.029 0.000 1.107 79 L CA 1.431 56.286 54.840 0.026 0.000 0.783 79 L CB -0.490 41.585 42.059 0.026 0.000 0.919 79 L HN 0.536 nan 8.230 nan 0.000 0.442 80 M N -0.157 119.465 119.600 0.037 0.000 2.098 80 M HA -0.170 4.320 4.480 0.016 0.000 0.262 80 M C 2.377 178.689 176.300 0.020 0.000 1.072 80 M CA 1.753 57.076 55.300 0.038 0.000 1.133 80 M CB 0.044 32.682 32.600 0.063 0.000 1.344 80 M HN 0.115 nan 8.290 nan 0.000 0.414 81 M N -0.494 119.119 119.600 0.021 0.000 2.213 81 M HA -0.006 4.483 4.480 0.016 0.000 0.263 81 M C 1.176 177.484 176.300 0.014 0.000 1.062 81 M CA 1.403 56.711 55.300 0.013 0.000 1.105 81 M CB -0.335 32.276 32.600 0.019 0.000 1.385 81 M HN 0.657 nan 8.290 nan 0.000 0.417 82 G N 2.096 110.906 108.800 0.018 0.000 2.140 82 G HA2 -0.190 3.780 3.960 0.016 0.000 0.211 82 G HA3 -0.190 3.780 3.960 0.016 0.000 0.211 82 G C -0.026 174.885 174.900 0.018 0.000 1.013 82 G CA 0.199 45.309 45.100 0.016 0.000 0.705 82 G HN 0.600 nan 8.290 nan 0.000 0.508 83 I N -2.923 117.660 120.570 0.021 0.000 2.846 83 I HA 0.596 4.776 4.170 0.016 0.000 0.307 83 I C 0.182 176.311 176.117 0.020 0.000 1.053 83 I CA -1.508 59.804 61.300 0.021 0.000 1.050 83 I CB 1.829 39.845 38.000 0.026 0.000 1.239 83 I HN 0.059 nan 8.210 nan 0.000 0.439 84 N N 3.392 122.103 118.700 0.018 0.000 2.483 84 N HA -0.016 4.734 4.740 0.016 0.000 0.264 84 N C 1.101 176.621 175.510 0.017 0.000 1.197 84 N CA -0.013 53.047 53.050 0.016 0.000 0.927 84 N CB 1.037 39.531 38.487 0.013 0.000 1.065 84 N HN 0.836 nan 8.380 nan 0.000 0.461 85 R N 3.385 123.894 120.500 0.016 0.000 2.153 85 R HA -0.205 4.145 4.340 0.016 0.000 0.252 85 R C 1.749 178.058 176.300 0.015 0.000 1.158 85 R CA 2.363 58.473 56.100 0.016 0.000 0.975 85 R CB -0.707 29.601 30.300 0.014 0.000 0.871 85 R HN 0.772 nan 8.270 nan 0.000 0.450 86 G N -0.786 108.022 108.800 0.012 0.000 2.418 86 G HA2 -0.242 3.728 3.960 0.016 0.000 0.217 86 G HA3 -0.242 3.728 3.960 0.016 0.000 0.217 86 G C 1.304 176.211 174.900 0.011 0.000 1.158 86 G CA 1.195 46.300 45.100 0.010 0.000 0.771 86 G HN 0.422 nan 8.290 nan 0.000 0.545 87 T N 1.481 116.043 114.554 0.013 0.000 2.684 87 T HA -0.195 4.165 4.350 0.016 0.000 0.267 87 T C 2.236 176.949 174.700 0.022 0.000 1.036 87 T CA 1.329 63.438 62.100 0.016 0.000 1.148 87 T CB -0.383 68.497 68.868 0.020 0.000 0.863 87 T HN 0.154 nan 8.240 nan 0.000 0.436 88 L N 2.089 123.328 121.223 0.026 0.000 2.021 88 L HA -0.192 4.158 4.340 0.016 0.000 0.215 88 L C 2.373 179.262 176.870 0.032 0.000 1.074 88 L CA 1.784 56.644 54.840 0.034 0.000 0.760 88 L CB -0.644 41.435 42.059 0.032 0.000 0.889 88 L HN 0.202 nan 8.230 nan 0.000 0.433 89 R N -0.642 119.872 120.500 0.022 0.000 2.073 89 R HA -0.144 4.206 4.340 0.016 0.000 0.234 89 R C 2.343 178.649 176.300 0.009 0.000 1.134 89 R CA 1.253 57.364 56.100 0.017 0.000 0.952 89 R CB -0.737 29.569 30.300 0.011 0.000 0.850 89 R HN 0.281 nan 8.270 nan 0.000 0.433 90 K N 1.695 122.097 120.400 0.003 0.000 2.103 90 K HA -0.136 4.194 4.320 0.016 0.000 0.207 90 K C 1.802 178.383 176.600 -0.031 0.000 1.048 90 K CA 1.497 57.775 56.287 -0.014 0.000 0.930 90 K CB 0.066 32.559 32.500 -0.012 0.000 0.716 90 K HN 0.189 nan 8.250 nan 0.000 0.444 91 K N 0.307 120.704 120.400 -0.005 0.000 2.103 91 K HA -0.024 4.305 4.320 0.016 0.000 0.204 91 K C 2.269 178.895 176.600 0.043 0.000 1.052 91 K CA 0.690 56.978 56.287 0.001 0.000 0.945 91 K CB -0.080 32.472 32.500 0.087 0.000 0.722 91 K HN 0.093 nan 8.250 nan 0.000 0.443 92 L N 1.167 122.433 121.223 0.071 0.000 2.127 92 L HA -0.225 4.125 4.340 0.016 0.000 0.211 92 L C 2.494 179.392 176.870 0.048 0.000 1.089 92 L CA 1.167 56.062 54.840 0.091 0.000 0.757 92 L CB -0.317 41.778 42.059 0.060 0.000 0.899 92 L HN 0.099 nan 8.230 nan 0.000 0.434 93 K N 0.553 120.950 120.400 -0.005 0.000 2.025 93 K HA -0.157 4.173 4.320 0.016 0.000 0.207 93 K C 2.080 178.623 176.600 -0.094 0.000 1.049 93 K CA 1.310 57.578 56.287 -0.033 0.000 0.933 93 K CB -0.056 32.423 32.500 -0.035 0.000 0.714 93 K HN -0.020 nan 8.250 nan 0.000 0.438 94 K N -0.679 119.598 120.400 -0.205 0.000 2.107 94 K HA -0.210 4.120 4.320 0.016 0.000 0.211 94 K C 1.423 177.747 176.600 -0.459 0.000 1.049 94 K CA 2.014 58.048 56.287 -0.421 0.000 0.927 94 K CB -0.200 31.862 32.500 -0.731 0.000 0.714 94 K HN 0.294 nan 8.250 nan 0.000 0.452 95 Y N -0.841 119.456 120.300 -0.004 0.000 2.458 95 Y HA 0.224 4.783 4.550 0.014 0.000 0.256 95 Y C 1.116 177.013 175.900 -0.006 0.000 1.159 95 Y CA 0.149 58.244 58.100 -0.007 0.000 1.261 95 Y CB 0.549 39.003 38.460 -0.010 0.000 1.119 95 Y HN 0.194 nan 8.280 nan 0.000 0.524 96 G N 1.784 110.632 108.800 0.080 0.000 2.295 96 G HA2 -0.307 3.663 3.960 0.016 0.000 0.287 96 G HA3 -0.307 3.663 3.960 0.016 0.000 0.287 96 G C 0.003 174.940 174.900 0.062 0.000 1.055 96 G CA 0.374 45.505 45.100 0.051 0.000 0.922 96 G HN 0.402 nan 8.290 nan 0.000 0.503 97 M N 0.232 119.879 119.600 0.078 0.000 2.385 97 M HA 0.517 5.006 4.480 0.016 0.000 0.346 97 M C 0.098 176.423 176.300 0.043 0.000 1.180 97 M CA -0.672 54.663 55.300 0.059 0.000 1.154 97 M CB 0.267 32.907 32.600 0.066 0.000 1.251 97 M HN 0.413 nan 8.290 nan 0.000 0.430 98 N N 0.000 118.718 118.700 0.029 0.000 1.763 98 N HA 0.000 4.750 4.740 0.016 0.000 0.220 98 N CA 0.000 53.063 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