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 2hjd_1_B DATA FIRST_RESID 12 DATA SEQUENCE FELRPVIGLT RGLSSADIET LTANAIRLHR QLLEKADQLF QVLPDDIKIG DATA SEQUENCE TAAGGEQHLE YIEAMIEMHA QMSAVNTLVG LLGFIPKVS 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.788 175.800 -0.021 0.000 0.967 12 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 12 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 13 E N 1.043 121.228 120.200 -0.024 0.000 2.077 13 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 13 E C 0.430 177.018 176.600 -0.020 0.000 0.989 13 E CA 1.695 58.081 56.400 -0.023 0.000 0.800 13 E CB -0.078 29.606 29.700 -0.027 0.000 0.746 13 E HN 0.565 nan 8.360 nan 0.000 0.452 14 L N 1.520 122.730 121.223 -0.021 0.000 2.445 14 L HA 0.306 4.646 4.340 -0.000 0.000 0.252 14 L C 1.322 178.181 176.870 -0.018 0.000 1.105 14 L CA -0.331 54.498 54.840 -0.019 0.000 0.943 14 L CB 1.106 43.153 42.059 -0.019 0.000 1.277 14 L HN -0.099 nan 8.230 nan 0.000 0.465 15 R N 1.379 121.869 120.500 -0.016 0.000 2.119 15 R HA -0.188 4.152 4.340 -0.000 0.000 0.246 15 R C -0.640 175.652 176.300 -0.014 0.000 1.146 15 R CA 1.718 57.809 56.100 -0.015 0.000 0.962 15 R CB -0.957 29.336 30.300 -0.013 0.000 0.863 15 R HN 0.461 nan 8.270 nan 0.000 0.442 16 P HA -0.148 nan 4.420 nan 0.000 0.218 16 P C 1.213 178.505 177.300 -0.014 0.000 1.146 16 P CA 1.060 64.153 63.100 -0.012 0.000 0.813 16 P CB 0.034 31.727 31.700 -0.011 0.000 0.778 17 V N -0.460 119.444 119.914 -0.016 0.000 2.392 17 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 17 V C 2.298 178.380 176.094 -0.019 0.000 1.059 17 V CA 1.617 63.905 62.300 -0.019 0.000 1.051 17 V CB -1.078 30.731 31.823 -0.024 0.000 0.658 17 V HN 0.105 nan 8.190 nan 0.000 0.455 18 I N 0.855 121.414 120.570 -0.018 0.000 2.127 18 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 18 I C 2.638 178.747 176.117 -0.014 0.000 1.075 18 I CA 2.012 63.302 61.300 -0.017 0.000 1.334 18 I CB -1.060 36.931 38.000 -0.015 0.000 1.040 18 I HN 0.423 nan 8.210 nan 0.000 0.405 19 G N 0.759 109.552 108.800 -0.012 0.000 2.422 19 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 19 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 19 G C 1.724 176.618 174.900 -0.009 0.000 1.146 19 G CA 0.382 45.476 45.100 -0.010 0.000 0.769 19 G HN 0.271 nan 8.290 nan 0.000 0.547 20 L N 1.041 122.258 121.223 -0.011 0.000 2.141 20 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 20 L C 2.870 179.733 176.870 -0.011 0.000 1.094 20 L CA 1.558 56.392 54.840 -0.010 0.000 0.763 20 L CB -0.293 41.759 42.059 -0.011 0.000 0.908 20 L HN 0.397 nan 8.230 nan 0.000 0.437 21 T N -3.474 111.072 114.554 -0.013 0.000 3.122 21 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 21 T C 0.984 175.677 174.700 -0.012 0.000 1.067 21 T CA -0.219 61.872 62.100 -0.014 0.000 0.966 21 T CB -0.406 68.450 68.868 -0.021 0.000 1.002 21 T HN 0.221 nan 8.240 nan 0.000 0.542 22 R N 0.548 121.043 120.500 -0.009 0.000 2.537 22 R HA 0.573 4.913 4.340 -0.000 0.000 0.280 22 R C 1.572 177.869 176.300 -0.005 0.000 1.058 22 R CA 0.164 56.260 56.100 -0.007 0.000 1.057 22 R CB -1.406 28.890 30.300 -0.006 0.000 0.973 22 R HN 1.231 nan 8.270 nan 0.000 0.438 23 G N 0.379 109.177 108.800 -0.003 0.000 2.175 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.244 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.244 23 G C 0.156 175.055 174.900 -0.001 0.000 0.982 23 G CA 0.264 45.364 45.100 -0.001 0.000 0.641 23 G HN 0.661 nan 8.290 nan 0.000 0.527 24 L N 1.848 123.070 121.223 -0.002 0.000 2.325 24 L HA 0.616 4.956 4.340 -0.000 0.000 0.279 24 L C 1.337 178.208 176.870 0.002 0.000 1.054 24 L CA -0.320 54.519 54.840 -0.002 0.000 0.804 24 L CB 1.674 43.729 42.059 -0.006 0.000 1.200 24 L HN 0.392 nan 8.230 nan 0.000 0.436 25 S N 0.576 116.280 115.700 0.006 0.000 2.614 25 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 25 S C 1.043 175.652 174.600 0.015 0.000 1.303 25 S CA -0.601 57.607 58.200 0.013 0.000 1.000 25 S CB 1.448 64.658 63.200 0.016 0.000 0.935 25 S HN 0.595 nan 8.310 nan 0.000 0.551 26 S N 1.296 117.013 115.700 0.027 0.000 2.419 26 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 26 S C 2.160 176.786 174.600 0.044 0.000 1.019 26 S CA 1.089 59.312 58.200 0.037 0.000 0.982 26 S CB -0.984 62.264 63.200 0.079 0.000 0.789 26 S HN 0.881 nan 8.310 nan 0.000 0.490 27 A N 2.068 124.916 122.820 0.046 0.000 1.877 27 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 27 A C 1.874 179.473 177.584 0.026 0.000 1.186 27 A CA 1.634 53.699 52.037 0.047 0.000 0.620 27 A CB -0.629 18.394 19.000 0.039 0.000 0.822 27 A HN 0.332 nan 8.150 nan 0.000 0.443 28 D N -0.139 120.269 120.400 0.014 0.000 2.178 28 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 28 D C 1.828 178.123 176.300 -0.008 0.000 0.974 28 D CA 0.897 54.899 54.000 0.004 0.000 0.841 28 D CB -0.247 40.554 40.800 0.002 0.000 0.953 28 D HN 0.523 nan 8.370 nan 0.000 0.478 29 I N 0.752 121.312 120.570 -0.017 0.000 2.394 29 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 29 I C 2.390 178.468 176.117 -0.066 0.000 1.136 29 I CA 0.797 62.071 61.300 -0.043 0.000 1.425 29 I CB -0.101 37.865 38.000 -0.055 0.000 1.079 29 I HN -0.009 nan 8.210 nan 0.000 0.425 30 E N 0.737 120.907 120.200 -0.050 0.000 2.106 30 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 30 E C 2.010 178.598 176.600 -0.020 0.000 0.984 30 E CA 1.597 57.964 56.400 -0.055 0.000 0.806 30 E CB 0.125 29.854 29.700 0.047 0.000 0.750 30 E HN 0.355 nan 8.360 nan 0.000 0.458 31 T N 1.499 116.052 114.554 -0.002 0.000 2.684 31 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 31 T C 1.866 176.561 174.700 -0.008 0.000 1.036 31 T CA 1.250 63.352 62.100 0.003 0.000 1.148 31 T CB -0.197 68.675 68.868 0.006 0.000 0.863 31 T HN 0.162 nan 8.240 nan 0.000 0.436 32 L N 0.657 121.869 121.223 -0.018 0.000 2.046 32 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 32 L C 2.915 179.767 176.870 -0.030 0.000 1.077 32 L CA 1.237 56.063 54.840 -0.022 0.000 0.747 32 L CB -1.052 40.991 42.059 -0.027 0.000 0.896 32 L HN 0.305 nan 8.230 nan 0.000 0.432 33 T N -0.167 114.357 114.554 -0.050 0.000 2.737 33 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 33 T C 2.031 176.710 174.700 -0.035 0.000 1.038 33 T CA 1.259 63.321 62.100 -0.064 0.000 1.144 33 T CB -0.246 68.548 68.868 -0.124 0.000 0.866 33 T HN 0.432 nan 8.240 nan 0.000 0.434 34 A N 2.075 124.884 122.820 -0.019 0.000 1.902 34 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 34 A C 2.159 179.749 177.584 0.009 0.000 1.181 34 A CA 1.762 53.803 52.037 0.006 0.000 0.623 34 A CB -0.905 18.106 19.000 0.020 0.000 0.818 34 A HN 0.611 nan 8.150 nan 0.000 0.443 35 N N 0.025 118.728 118.700 0.004 0.000 2.104 35 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 35 N C 1.972 177.488 175.510 0.011 0.000 1.024 35 N CA 1.041 54.095 53.050 0.007 0.000 0.853 35 N CB -0.240 38.249 38.487 0.002 0.000 1.008 35 N HN 0.512 nan 8.380 nan 0.000 0.424 36 A N 1.182 124.005 122.820 0.005 0.000 1.930 36 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 36 A C 2.110 179.716 177.584 0.038 0.000 1.175 36 A CA 0.940 52.984 52.037 0.011 0.000 0.627 36 A CB -0.510 18.484 19.000 -0.011 0.000 0.815 36 A HN 0.189 nan 8.150 nan 0.000 0.443 37 I N -1.054 119.536 120.570 0.033 0.000 2.252 37 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 37 I C 2.781 178.946 176.117 0.079 0.000 1.102 37 I CA 1.157 62.496 61.300 0.065 0.000 1.385 37 I CB -0.299 37.727 38.000 0.042 0.000 1.064 37 I HN 0.283 nan 8.210 nan 0.000 0.414 38 R N 0.150 120.677 120.500 0.045 0.000 2.081 38 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 38 R C 2.276 178.592 176.300 0.026 0.000 1.131 38 R CA 1.272 57.389 56.100 0.029 0.000 0.960 38 R CB -0.463 29.848 30.300 0.019 0.000 0.856 38 R HN 0.226 nan 8.270 nan 0.000 0.436 39 L N 0.275 121.520 121.223 0.036 0.000 2.093 39 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 39 L C 2.218 179.116 176.870 0.046 0.000 1.085 39 L CA 2.004 56.862 54.840 0.030 0.000 0.755 39 L CB -0.700 41.377 42.059 0.030 0.000 0.904 39 L HN 0.178 nan 8.230 nan 0.000 0.435 40 H N -0.062 118.997 119.070 -0.018 0.000 2.353 40 H HA -0.204 4.352 4.556 -0.000 0.000 0.300 40 H C 2.456 177.769 175.328 -0.025 0.000 1.090 40 H CA 2.265 58.298 56.048 -0.025 0.000 1.327 40 H CB -0.112 29.637 29.762 -0.022 0.000 1.383 40 H HN 0.396 nan 8.280 nan 0.000 0.508 41 R N 0.196 120.584 120.500 -0.188 0.000 2.081 41 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 41 R C 2.201 178.401 176.300 -0.166 0.000 1.131 41 R CA 1.813 57.776 56.100 -0.228 0.000 0.960 41 R CB -0.086 30.162 30.300 -0.087 0.000 0.856 41 R HN 0.529 nan 8.270 nan 0.000 0.436 42 Q N 0.387 120.131 119.800 -0.094 0.000 2.084 42 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 42 Q C 2.307 178.264 176.000 -0.072 0.000 0.978 42 Q CA 1.579 57.345 55.803 -0.062 0.000 0.844 42 Q CB -0.088 28.632 28.738 -0.030 0.000 0.898 42 Q HN 0.396 nan 8.270 nan 0.000 0.426 43 L N 0.222 121.395 121.223 -0.084 0.000 2.093 43 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 43 L C 2.348 179.150 176.870 -0.112 0.000 1.085 43 L CA 0.402 55.197 54.840 -0.075 0.000 0.755 43 L CB -0.336 41.697 42.059 -0.045 0.000 0.904 43 L HN 0.241 nan 8.230 nan 0.000 0.435 44 L N -0.114 120.988 121.223 -0.202 0.000 2.056 44 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 44 L C 2.395 179.202 176.870 -0.105 0.000 1.078 44 L CA 1.749 56.467 54.840 -0.202 0.000 0.749 44 L CB -0.386 41.463 42.059 -0.351 0.000 0.901 44 L HN 0.196 nan 8.230 nan 0.000 0.433 45 E N -0.602 119.543 120.200 -0.092 0.000 2.208 45 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 45 E C 1.993 178.591 176.600 -0.003 0.000 0.988 45 E CA 0.866 57.242 56.400 -0.040 0.000 0.828 45 E CB -0.061 29.615 29.700 -0.040 0.000 0.763 45 E HN 0.490 nan 8.360 nan 0.000 0.478 46 K N 1.172 121.566 120.400 -0.009 0.000 2.057 46 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 46 K C 2.134 178.771 176.600 0.062 0.000 1.050 46 K CA 1.077 57.376 56.287 0.019 0.000 0.935 46 K CB -0.039 32.464 32.500 0.004 0.000 0.715 46 K HN 0.050 nan 8.250 nan 0.000 0.439 47 A N 1.122 123.974 122.820 0.053 0.000 1.930 47 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 47 A C 1.783 179.535 177.584 0.280 0.000 1.175 47 A CA 1.954 54.078 52.037 0.144 0.000 0.627 47 A CB -0.676 18.338 19.000 0.024 0.000 0.815 47 A HN 0.580 nan 8.150 nan 0.000 0.443 48 D N -0.519 119.973 120.400 0.153 0.000 2.117 48 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 48 D C 2.087 178.491 176.300 0.174 0.000 0.987 48 D CA 1.741 55.829 54.000 0.148 0.000 0.829 48 D CB -0.184 40.645 40.800 0.049 0.000 0.961 48 D HN 0.603 nan 8.370 nan 0.000 0.460 49 Q N -0.769 119.104 119.800 0.121 0.000 2.124 49 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 49 Q C 2.088 178.151 176.000 0.105 0.000 0.977 49 Q CA 0.741 56.600 55.803 0.094 0.000 0.850 49 Q CB -0.035 28.739 28.738 0.061 0.000 0.901 49 Q HN 0.299 nan 8.270 nan 0.000 0.429 50 L N -0.337 120.979 121.223 0.155 0.000 2.056 50 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 50 L C 2.054 178.959 176.870 0.059 0.000 1.078 50 L CA 1.524 56.456 54.840 0.154 0.000 0.749 50 L CB -0.841 41.393 42.059 0.291 0.000 0.901 50 L HN 0.185 nan 8.230 nan 0.000 0.433 51 F N 0.089 119.988 119.950 -0.086 0.000 2.171 51 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 51 F C 2.474 178.160 175.800 -0.189 0.000 1.090 51 F CA 1.288 59.077 58.000 -0.351 0.000 1.293 51 F CB -0.072 38.765 39.000 -0.271 0.000 1.013 51 F HN 0.130 nan 8.300 nan 0.000 0.486 52 Q N 0.314 120.140 119.800 0.043 0.000 2.135 52 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 52 Q C 2.161 178.075 176.000 -0.143 0.000 0.981 52 Q CA 1.964 57.757 55.803 -0.017 0.000 0.856 52 Q CB -1.147 27.624 28.738 0.055 0.000 0.902 52 Q HN 0.531 nan 8.270 nan 0.000 0.425 53 V N -2.512 117.321 119.914 -0.135 0.000 3.342 53 V HA 0.275 4.395 4.120 -0.000 0.000 0.322 53 V C 0.799 176.787 176.094 -0.178 0.000 1.370 53 V CA -0.208 62.016 62.300 -0.127 0.000 1.170 53 V CB -0.686 31.099 31.823 -0.063 0.000 1.101 53 V HN 0.003 nan 8.190 nan 0.000 0.442 54 L N 2.740 123.777 121.223 -0.311 0.000 2.452 54 L HA 0.382 4.721 4.340 -0.000 0.000 0.267 54 L C -1.634 175.068 176.870 -0.281 0.000 1.188 54 L CA -1.598 53.046 54.840 -0.327 0.000 0.821 54 L CB 0.908 42.642 42.059 -0.541 0.000 1.102 54 L HN 0.156 nan 8.230 nan 0.000 0.470 55 P HA -0.069 nan 4.420 nan 0.000 0.269 55 P C -0.004 177.182 177.300 -0.190 0.000 1.209 55 P CA -0.162 62.840 63.100 -0.164 0.000 0.776 55 P CB 0.814 32.441 31.700 -0.122 0.000 0.876 56 D N 1.750 122.064 120.400 -0.144 0.000 2.123 56 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 56 D C 0.957 177.186 176.300 -0.117 0.000 0.992 56 D CA 1.965 55.888 54.000 -0.128 0.000 0.833 56 D CB -0.131 40.617 40.800 -0.086 0.000 0.954 56 D HN 0.460 nan 8.370 nan 0.000 0.455 57 D N 0.264 120.600 120.400 -0.106 0.000 2.178 57 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 57 D C 2.283 178.508 176.300 -0.124 0.000 0.980 57 D CA 0.792 54.736 54.000 -0.092 0.000 0.842 57 D CB -0.717 40.038 40.800 -0.075 0.000 0.948 57 D HN 0.375 nan 8.370 nan 0.000 0.472 58 I N -0.022 120.435 120.570 -0.187 0.000 2.406 58 I HA -0.132 4.038 4.170 -0.000 0.000 0.249 58 I C 2.253 178.236 176.117 -0.223 0.000 1.122 58 I CA 0.776 61.910 61.300 -0.276 0.000 1.431 58 I CB -0.132 37.616 38.000 -0.421 0.000 1.087 58 I HN -0.053 nan 8.210 nan 0.000 0.424 59 K N 0.543 120.807 120.400 -0.228 0.000 2.097 59 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 59 K C 1.883 178.462 176.600 -0.035 0.000 1.050 59 K CA 1.246 57.433 56.287 -0.168 0.000 0.938 59 K CB -0.045 32.307 32.500 -0.245 0.000 0.718 59 K HN 0.155 nan 8.250 nan 0.000 0.442 60 I N -0.014 120.524 120.570 -0.052 0.000 2.761 60 I HA -0.029 4.141 4.170 -0.000 0.000 0.261 60 I C 1.197 177.311 176.117 -0.006 0.000 1.198 60 I CA 0.871 62.160 61.300 -0.018 0.000 1.482 60 I CB -0.156 37.828 38.000 -0.027 0.000 1.100 60 I HN 0.409 nan 8.210 nan 0.000 0.445 61 G N 0.217 109.003 108.800 -0.022 0.000 2.142 61 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.225 61 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.225 61 G C 0.969 175.865 174.900 -0.008 0.000 1.015 61 G CA 0.658 45.756 45.100 -0.004 0.000 0.716 61 G HN 0.395 nan 8.290 nan 0.000 0.508 62 T N -3.621 110.918 114.554 -0.025 0.000 3.015 62 T HA 0.681 5.031 4.350 -0.000 0.000 0.250 62 T C 1.041 175.728 174.700 -0.021 0.000 1.057 62 T CA 1.451 63.540 62.100 -0.018 0.000 1.066 62 T CB 0.771 69.626 68.868 -0.021 0.000 0.959 62 T HN 1.731 nan 8.240 nan 0.000 0.488 63 A N 0.520 123.313 122.820 -0.044 0.000 2.386 63 A HA 0.919 5.239 4.320 -0.000 0.000 0.311 63 A C -0.644 176.901 177.584 -0.065 0.000 1.068 63 A CA -0.672 51.339 52.037 -0.043 0.000 0.743 63 A CB 1.606 20.573 19.000 -0.055 0.000 1.258 63 A HN 0.827 nan 8.150 nan 0.000 0.429 64 A N 0.714 123.540 122.820 0.010 0.000 2.475 64 A HA 0.998 5.318 4.320 -0.000 0.000 0.301 64 A C 0.202 177.909 177.584 0.204 0.000 1.059 64 A CA 0.065 52.176 52.037 0.124 0.000 0.710 64 A CB 1.219 20.325 19.000 0.177 0.000 1.288 64 A HN 2.897 nan 8.150 nan 0.000 0.408 65 G N -0.403 108.663 108.800 0.443 0.000 2.541 65 G HA2 0.633 4.593 3.960 -0.000 0.000 0.686 65 G HA3 0.633 4.593 3.960 -0.000 0.000 0.686 65 G C 0.714 175.728 174.900 0.190 0.000 1.286 65 G CA 0.486 45.723 45.100 0.229 0.000 0.894 65 G HN 3.100 nan 8.290 nan 0.000 0.575 66 G N -1.139 107.729 108.800 0.114 0.000 2.650 66 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 66 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 66 G C 0.466 175.420 174.900 0.089 0.000 1.205 66 G CA 0.664 45.816 45.100 0.087 0.000 0.781 66 G HN 1.690 nan 8.290 nan 0.000 0.648 67 E N -0.294 119.942 120.200 0.059 0.000 2.077 67 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 67 E C 2.291 178.933 176.600 0.069 0.000 0.989 67 E CA 1.790 58.221 56.400 0.051 0.000 0.800 67 E CB -0.013 29.708 29.700 0.034 0.000 0.746 67 E HN 0.596 nan 8.360 nan 0.000 0.452 68 Q N -0.704 119.143 119.800 0.078 0.000 2.079 68 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 68 Q C 2.095 178.197 176.000 0.169 0.000 0.974 68 Q CA 1.601 57.458 55.803 0.090 0.000 0.840 68 Q CB -0.121 28.647 28.738 0.049 0.000 0.898 68 Q HN 0.357 nan 8.270 nan 0.000 0.430 69 H N 0.335 119.440 119.070 0.058 0.000 2.387 69 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 69 H C 1.770 177.186 175.328 0.146 0.000 1.090 69 H CA 1.511 57.623 56.048 0.106 0.000 1.332 69 H CB -0.185 29.618 29.762 0.069 0.000 1.386 69 H HN 0.237 nan 8.280 nan 0.000 0.516 70 L N 0.017 121.269 121.223 0.048 0.000 2.093 70 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 70 L C 2.569 179.441 176.870 0.003 0.000 1.085 70 L CA 1.666 56.482 54.840 -0.040 0.000 0.755 70 L CB -0.472 41.579 42.059 -0.013 0.000 0.904 70 L HN 0.411 nan 8.230 nan 0.000 0.435 71 E N -0.040 120.196 120.200 0.060 0.000 2.110 71 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 71 E C 2.209 178.862 176.600 0.090 0.000 0.988 71 E CA 1.356 57.793 56.400 0.063 0.000 0.804 71 E CB -0.148 29.598 29.700 0.076 0.000 0.745 71 E HN 0.467 nan 8.360 nan 0.000 0.458 72 Y N 1.219 121.543 120.300 0.040 0.000 2.163 72 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 72 Y C 1.927 177.853 175.900 0.045 0.000 1.136 72 Y CA 1.634 59.777 58.100 0.071 0.000 1.147 72 Y CB -0.275 38.275 38.460 0.150 0.000 0.987 72 Y HN 0.012 nan 8.280 nan 0.000 0.509 73 I N 0.397 120.864 120.570 -0.173 0.000 2.226 73 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 73 I C 2.207 178.206 176.117 -0.196 0.000 1.100 73 I CA 1.847 62.991 61.300 -0.259 0.000 1.374 73 I CB -0.460 37.422 38.000 -0.197 0.000 1.057 73 I HN 0.302 nan 8.210 nan 0.000 0.413 74 E N 0.889 121.017 120.200 -0.119 0.000 2.153 74 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 74 E C 2.323 178.866 176.600 -0.094 0.000 0.988 74 E CA 1.159 57.511 56.400 -0.080 0.000 0.811 74 E CB -0.130 29.545 29.700 -0.042 0.000 0.746 74 E HN 0.537 nan 8.360 nan 0.000 0.466 75 A N 1.098 123.841 122.820 -0.129 0.000 1.897 75 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 75 A C 2.128 179.600 177.584 -0.186 0.000 1.181 75 A CA 1.004 52.968 52.037 -0.122 0.000 0.620 75 A CB -0.166 18.788 19.000 -0.077 0.000 0.821 75 A HN 0.093 nan 8.150 nan 0.000 0.443 76 M N -0.419 118.995 119.600 -0.312 0.000 2.200 76 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 76 M C 2.119 178.331 176.300 -0.147 0.000 1.066 76 M CA 1.131 56.244 55.300 -0.311 0.000 1.127 76 M CB -1.143 31.239 32.600 -0.364 0.000 1.379 76 M HN 0.410 nan 8.290 nan 0.000 0.420 77 I N -0.115 120.420 120.570 -0.057 0.000 2.179 77 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 77 I C 2.499 178.624 176.117 0.014 0.000 1.088 77 I CA 1.336 62.656 61.300 0.033 0.000 1.357 77 I CB -0.455 37.543 38.000 -0.004 0.000 1.051 77 I HN 0.390 nan 8.210 nan 0.000 0.409 78 E N 0.889 121.071 120.200 -0.030 0.000 2.085 78 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 78 E C 2.331 178.920 176.600 -0.019 0.000 0.994 78 E CA 1.334 57.722 56.400 -0.020 0.000 0.801 78 E CB -0.043 29.639 29.700 -0.029 0.000 0.743 78 E HN 0.300 nan 8.360 nan 0.000 0.453 79 M N 0.432 119.990 119.600 -0.070 0.000 2.086 79 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 79 M C 1.912 178.186 176.300 -0.043 0.000 1.067 79 M CA 1.720 56.974 55.300 -0.075 0.000 1.116 79 M CB -0.703 31.786 32.600 -0.186 0.000 1.348 79 M HN 0.271 nan 8.290 nan 0.000 0.407 80 H N -0.051 119.023 119.070 0.007 0.000 2.353 80 H HA 0.001 4.557 4.556 -0.000 0.000 0.300 80 H C 2.067 177.385 175.328 -0.017 0.000 1.090 80 H CA 1.787 57.831 56.048 -0.006 0.000 1.327 80 H CB -0.607 29.143 29.762 -0.020 0.000 1.383 80 H HN 0.502 nan 8.280 nan 0.000 0.508 81 A N 1.025 123.909 122.820 0.108 0.000 1.902 81 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 81 A C 2.361 179.959 177.584 0.025 0.000 1.181 81 A CA 1.570 53.636 52.037 0.048 0.000 0.623 81 A CB -0.439 18.578 19.000 0.028 0.000 0.818 81 A HN 0.312 nan 8.150 nan 0.000 0.443 82 Q N -1.269 118.545 119.800 0.025 0.000 2.224 82 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 82 Q C 1.865 177.858 176.000 -0.012 0.000 0.970 82 Q CA 1.034 56.845 55.803 0.014 0.000 0.865 82 Q CB -0.199 28.558 28.738 0.031 0.000 0.922 82 Q HN 0.509 nan 8.270 nan 0.000 0.445 83 M N 0.399 119.984 119.600 -0.025 0.000 2.213 83 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 83 M C 2.282 178.535 176.300 -0.080 0.000 1.062 83 M CA 1.705 56.935 55.300 -0.116 0.000 1.105 83 M CB -1.056 31.475 32.600 -0.115 0.000 1.385 83 M HN 0.248 nan 8.290 nan 0.000 0.417 84 S N 0.061 115.740 115.700 -0.036 0.000 2.399 84 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 84 S C 2.066 176.642 174.600 -0.039 0.000 1.022 84 S CA 1.190 59.370 58.200 -0.033 0.000 0.983 84 S CB -0.633 62.556 63.200 -0.019 0.000 0.803 84 S HN 0.435 nan 8.310 nan 0.000 0.480 85 A N 1.410 124.209 122.820 -0.035 0.000 1.930 85 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 85 A C 2.400 179.955 177.584 -0.048 0.000 1.175 85 A CA 1.401 53.418 52.037 -0.034 0.000 0.627 85 A CB -1.011 17.976 19.000 -0.023 0.000 0.815 85 A HN 0.440 nan 8.150 nan 0.000 0.443 86 V N 1.178 121.054 119.914 -0.063 0.000 2.261 86 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 86 V C 2.277 178.323 176.094 -0.080 0.000 1.047 86 V CA 2.150 64.403 62.300 -0.078 0.000 1.015 86 V CB -0.923 30.823 31.823 -0.128 0.000 0.642 86 V HN 0.561 nan 8.190 nan 0.000 0.446 87 N N 0.010 118.661 118.700 -0.081 0.000 2.166 87 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 87 N C 1.880 177.356 175.510 -0.057 0.000 1.019 87 N CA 1.922 54.931 53.050 -0.067 0.000 0.856 87 N CB -0.546 37.906 38.487 -0.059 0.000 0.993 87 N HN 0.475 nan 8.380 nan 0.000 0.426 88 T N 1.966 116.489 114.554 -0.052 0.000 2.737 88 T HA 0.028 4.378 4.350 -0.000 0.000 0.265 88 T C 2.225 176.891 174.700 -0.057 0.000 1.038 88 T CA 0.611 62.682 62.100 -0.047 0.000 1.144 88 T CB -0.238 68.607 68.868 -0.039 0.000 0.866 88 T HN 0.105 nan 8.240 nan 0.000 0.434 89 L N 0.707 121.892 121.223 -0.063 0.000 2.017 89 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 89 L C 2.703 179.507 176.870 -0.110 0.000 1.073 89 L CA 0.915 55.707 54.840 -0.080 0.000 0.745 89 L CB -0.728 41.287 42.059 -0.074 0.000 0.894 89 L HN 0.120 nan 8.230 nan 0.000 0.432 90 V N 0.291 120.140 119.914 -0.107 0.000 2.332 90 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 90 V C 2.623 178.649 176.094 -0.114 0.000 1.055 90 V CA 2.071 64.294 62.300 -0.129 0.000 1.038 90 V CB -1.326 30.444 31.823 -0.089 0.000 0.651 90 V HN 0.605 nan 8.190 nan 0.000 0.450 91 G N -0.446 108.307 108.800 -0.078 0.000 2.442 91 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 91 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 91 G C 1.570 176.433 174.900 -0.061 0.000 1.141 91 G CA 1.046 46.111 45.100 -0.057 0.000 0.763 91 G HN 0.489 nan 8.290 nan 0.000 0.554 92 L N -0.633 120.545 121.223 -0.075 0.000 2.131 92 L HA 0.124 4.464 4.340 -0.000 0.000 0.206 92 L C 2.595 179.406 176.870 -0.098 0.000 1.087 92 L CA 0.159 54.957 54.840 -0.070 0.000 0.767 92 L CB -0.291 41.730 42.059 -0.063 0.000 0.917 92 L HN 0.201 nan 8.230 nan 0.000 0.441 93 L N 0.230 121.348 121.223 -0.176 0.000 2.093 93 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 93 L C 1.557 178.267 176.870 -0.267 0.000 1.085 93 L CA 1.934 56.590 54.840 -0.307 0.000 0.755 93 L CB -0.580 41.141 42.059 -0.563 0.000 0.904 93 L HN 0.385 nan 8.230 nan 0.000 0.435 94 G N -2.142 106.559 108.800 -0.165 0.000 2.176 94 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 94 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 94 G C 0.323 175.311 174.900 0.147 0.000 0.986 94 G CA 0.204 45.316 45.100 0.020 0.000 0.643 94 G HN 0.718 nan 8.290 nan 0.000 0.522 95 F N -1.826 118.122 119.950 -0.003 0.000 2.773 95 F HA 0.755 5.282 4.527 -0.000 0.000 0.314 95 F C -0.855 174.944 175.800 -0.002 0.000 1.160 95 F CA -2.142 55.857 58.000 -0.002 0.000 0.920 95 F CB 0.778 39.778 39.000 -0.001 0.000 1.323 95 F HN 0.010 nan 8.300 nan 0.000 0.457 96 I N 3.814 124.518 120.570 0.223 0.000 2.307 96 I HA 0.336 4.505 4.170 -0.000 0.000 0.289 96 I C -2.095 174.166 176.117 0.240 0.000 1.021 96 I CA -1.795 59.574 61.300 0.115 0.000 1.224 96 I CB 1.246 39.293 38.000 0.078 0.000 1.376 96 I HN 0.400 nan 8.210 nan 0.000 0.470 97 P HA 0.098 nan 4.420 nan 0.000 0.272 97 P C -0.866 176.511 177.300 0.128 0.000 1.223 97 P CA -0.571 62.674 63.100 0.242 0.000 0.784 97 P CB 1.186 32.996 31.700 0.184 0.000 0.923 98 K N 1.352 121.815 120.400 0.105 0.000 2.248 98 K HA 0.224 4.544 4.320 -0.000 0.000 0.281 98 K C 0.842 177.474 176.600 0.053 0.000 1.054 98 K CA -0.494 55.832 56.287 0.065 0.000 0.903 98 K CB 0.656 33.185 32.500 0.048 0.000 1.077 98 K HN 0.312 nan 8.250 nan 0.000 0.474 99 V N 0.074 120.014 119.914 0.044 0.000 3.661 99 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 99 V C 0.198 176.308 176.094 0.026 0.000 1.315 99 V CA 0.613 62.934 62.300 0.035 0.000 1.072 99 V CB -0.113 31.730 31.823 0.033 0.000 0.830 99 V HN 0.674 nan 8.190 nan 0.000 0.443 100 S N 0.000 115.715 115.700 0.024 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.211 58.200 0.018 0.000 1.107 100 S CB 0.000 63.209 63.200 0.014 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517