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 2p9x_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKGRDILTKT IILALREVAP GLEAVLEAHL RATLNSGIEL AYDDPQKFKE DATA SEQUENCE AVSKLFGEYS ARLLEMVIIS KLKGRLGEDI EANSLEELVS EIRKIYGE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.442 174.600 -0.264 0.000 1.055 2 S CA 0.000 58.088 58.200 -0.186 0.000 1.107 2 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 3 K N 0.720 120.974 120.400 -0.244 0.000 2.032 3 K HA -0.056 4.252 4.320 -0.020 0.000 0.209 3 K C 2.087 178.343 176.600 -0.573 0.000 1.048 3 K CA 2.087 58.163 56.287 -0.352 0.000 0.927 3 K CB -1.193 31.120 32.500 -0.312 0.000 0.712 3 K HN 0.771 nan 8.250 nan 0.000 0.441 4 G N 0.880 109.291 108.800 -0.647 0.000 2.440 4 G HA2 -0.299 3.649 3.960 -0.020 0.000 0.218 4 G HA3 -0.299 3.649 3.960 -0.020 0.000 0.218 4 G C 1.546 176.180 174.900 -0.442 0.000 1.154 4 G CA 0.939 45.691 45.100 -0.580 0.000 0.767 4 G HN 0.334 nan 8.290 nan 0.000 0.552 5 R N 0.155 120.191 120.500 -0.774 0.000 2.081 5 R HA -0.078 4.250 4.340 -0.020 0.000 0.235 5 R C 2.031 178.045 176.300 -0.478 0.000 1.131 5 R CA 1.718 57.170 56.100 -1.079 0.000 0.960 5 R CB -0.213 29.376 30.300 -1.185 0.000 0.856 5 R HN 0.195 nan 8.270 nan 0.000 0.436 6 D N 0.239 120.418 120.400 -0.368 0.000 2.117 6 D HA -0.123 4.505 4.640 -0.020 0.000 0.198 6 D C 1.851 178.040 176.300 -0.185 0.000 0.982 6 D CA 0.878 54.738 54.000 -0.233 0.000 0.828 6 D CB 0.004 40.686 40.800 -0.197 0.000 0.967 6 D HN 0.197 nan 8.370 nan 0.000 0.464 7 I N 0.812 121.252 120.570 -0.217 0.000 2.252 7 I HA -0.174 3.984 4.170 -0.020 0.000 0.245 7 I C 2.384 178.452 176.117 -0.082 0.000 1.102 7 I CA 0.565 61.782 61.300 -0.139 0.000 1.385 7 I CB -0.968 36.937 38.000 -0.159 0.000 1.064 7 I HN 0.051 nan 8.210 nan 0.000 0.414 8 L N 0.666 121.840 121.223 -0.082 0.000 2.027 8 L HA -0.164 4.164 4.340 -0.020 0.000 0.206 8 L C 2.478 179.314 176.870 -0.057 0.000 1.074 8 L CA 2.088 56.911 54.840 -0.028 0.000 0.745 8 L CB -1.127 40.961 42.059 0.048 0.000 0.898 8 L HN 0.161 nan 8.230 nan 0.000 0.433 9 T N -0.240 114.262 114.554 -0.086 0.000 2.652 9 T HA -0.227 4.111 4.350 -0.020 0.000 0.267 9 T C 1.911 176.581 174.700 -0.050 0.000 1.039 9 T CA 1.986 64.039 62.100 -0.078 0.000 1.153 9 T CB -0.216 68.598 68.868 -0.089 0.000 0.863 9 T HN 0.317 nan 8.240 nan 0.000 0.428 10 K N 0.433 120.801 120.400 -0.054 0.000 2.097 10 K HA -0.063 4.245 4.320 -0.020 0.000 0.206 10 K C 2.580 179.170 176.600 -0.017 0.000 1.049 10 K CA 1.475 57.742 56.287 -0.033 0.000 0.933 10 K CB -0.275 32.201 32.500 -0.040 0.000 0.717 10 K HN 0.267 nan 8.250 nan 0.000 0.442 11 T N 1.434 115.977 114.554 -0.018 0.000 2.867 11 T HA -0.043 4.295 4.350 -0.020 0.000 0.268 11 T C 1.837 176.540 174.700 0.005 0.000 1.057 11 T CA 0.877 62.975 62.100 -0.002 0.000 1.136 11 T CB -0.083 68.787 68.868 0.003 0.000 0.874 11 T HN 0.133 nan 8.240 nan 0.000 0.466 12 I N 0.510 121.078 120.570 -0.004 0.000 2.252 12 I HA -0.087 4.071 4.170 -0.020 0.000 0.245 12 I C 2.231 178.370 176.117 0.037 0.000 1.102 12 I CA 1.194 62.501 61.300 0.012 0.000 1.385 12 I CB -0.300 37.685 38.000 -0.026 0.000 1.064 12 I HN 0.206 nan 8.210 nan 0.000 0.414 13 I N 0.605 121.191 120.570 0.027 0.000 2.208 13 I HA -0.316 3.842 4.170 -0.020 0.000 0.245 13 I C 2.433 178.570 176.117 0.033 0.000 1.097 13 I CA 1.477 62.799 61.300 0.037 0.000 1.363 13 I CB -0.214 37.800 38.000 0.024 0.000 1.051 13 I HN 0.225 nan 8.210 nan 0.000 0.413 14 L N 0.272 121.508 121.223 0.022 0.000 2.083 14 L HA -0.187 4.141 4.340 -0.020 0.000 0.209 14 L C 2.830 179.715 176.870 0.025 0.000 1.083 14 L CA 1.214 56.066 54.840 0.020 0.000 0.752 14 L CB -0.719 41.349 42.059 0.014 0.000 0.899 14 L HN 0.242 nan 8.230 nan 0.000 0.433 15 A N 0.246 123.084 122.820 0.030 0.000 1.898 15 A HA -0.142 4.166 4.320 -0.020 0.000 0.216 15 A C 2.244 179.852 177.584 0.040 0.000 1.181 15 A CA 1.254 53.312 52.037 0.034 0.000 0.620 15 A CB -0.594 18.431 19.000 0.041 0.000 0.819 15 A HN 0.347 nan 8.150 nan 0.000 0.442 16 L N -1.128 120.127 121.223 0.054 0.000 2.046 16 L HA -0.169 4.159 4.340 -0.020 0.000 0.208 16 L C 2.819 179.715 176.870 0.043 0.000 1.077 16 L CA 1.080 55.956 54.840 0.061 0.000 0.747 16 L CB -0.544 41.566 42.059 0.085 0.000 0.896 16 L HN 0.283 nan 8.230 nan 0.000 0.432 17 R N 0.178 120.700 120.500 0.037 0.000 2.120 17 R HA -0.179 4.149 4.340 -0.020 0.000 0.234 17 R C 2.042 178.354 176.300 0.020 0.000 1.123 17 R CA 1.169 57.285 56.100 0.028 0.000 0.975 17 R CB -0.359 29.955 30.300 0.024 0.000 0.866 17 R HN 0.501 nan 8.270 nan 0.000 0.446 18 E N 0.423 120.634 120.200 0.019 0.000 2.106 18 E HA -0.107 4.231 4.350 -0.020 0.000 0.192 18 E C 1.862 178.466 176.600 0.008 0.000 0.984 18 E CA 0.789 57.197 56.400 0.012 0.000 0.806 18 E CB 0.240 29.948 29.700 0.013 0.000 0.750 18 E HN 0.001 nan 8.360 nan 0.000 0.458 19 V N 0.797 120.716 119.914 0.008 0.000 2.237 19 V HA -0.078 4.030 4.120 -0.020 0.000 0.245 19 V C 0.958 177.047 176.094 -0.007 0.000 1.046 19 V CA 1.458 63.755 62.300 -0.004 0.000 1.007 19 V CB -0.323 31.495 31.823 -0.009 0.000 0.638 19 V HN 0.433 nan 8.190 nan 0.000 0.445 20 A N -2.255 120.567 122.820 0.003 0.000 2.594 20 A HA 0.615 4.923 4.320 -0.020 0.000 0.296 20 A C -2.414 175.181 177.584 0.018 0.000 1.056 20 A CA -0.605 51.435 52.037 0.006 0.000 0.693 20 A CB 0.614 19.613 19.000 -0.002 0.000 1.278 20 A HN 0.099 nan 8.150 nan 0.000 0.408 21 P HA -0.156 nan 4.420 nan 0.000 0.216 21 P C 1.471 178.789 177.300 0.030 0.000 1.157 21 P CA 2.476 65.589 63.100 0.021 0.000 0.880 21 P CB 0.291 32.001 31.700 0.017 0.000 0.791 22 G N -1.454 107.367 108.800 0.034 0.000 2.985 22 G HA2 -0.080 3.868 3.960 -0.020 0.000 0.209 22 G HA3 -0.080 3.868 3.960 -0.020 0.000 0.209 22 G C 1.248 176.187 174.900 0.065 0.000 1.165 22 G CA -0.128 45.000 45.100 0.046 0.000 0.776 22 G HN 0.170 nan 8.290 nan 0.000 0.541 23 L N 0.864 122.128 121.223 0.068 0.000 2.083 23 L HA 0.011 4.339 4.340 -0.020 0.000 0.209 23 L C 2.488 179.422 176.870 0.107 0.000 1.083 23 L CA 2.268 57.168 54.840 0.099 0.000 0.752 23 L CB -0.368 41.738 42.059 0.080 0.000 0.899 23 L HN 0.433 nan 8.230 nan 0.000 0.433 24 E N -0.570 119.679 120.200 0.083 0.000 2.058 24 E HA -0.256 4.082 4.350 -0.020 0.000 0.194 24 E C 2.081 178.728 176.600 0.079 0.000 0.997 24 E CA 1.315 57.765 56.400 0.083 0.000 0.801 24 E CB -0.191 29.546 29.700 0.062 0.000 0.746 24 E HN 0.580 nan 8.360 nan 0.000 0.450 25 A N 0.574 123.433 122.820 0.065 0.000 1.902 25 A HA -0.131 4.177 4.320 -0.020 0.000 0.217 25 A C 2.429 180.051 177.584 0.063 0.000 1.181 25 A CA 1.505 53.576 52.037 0.056 0.000 0.623 25 A CB -0.696 18.331 19.000 0.045 0.000 0.818 25 A HN 0.243 nan 8.150 nan 0.000 0.443 26 V N -0.354 119.607 119.914 0.077 0.000 2.261 26 V HA -0.220 3.888 4.120 -0.020 0.000 0.246 26 V C 2.493 178.631 176.094 0.072 0.000 1.047 26 V CA 2.001 64.347 62.300 0.077 0.000 1.015 26 V CB -0.729 31.168 31.823 0.123 0.000 0.642 26 V HN 0.594 nan 8.190 nan 0.000 0.446 27 L N 0.206 121.491 121.223 0.103 0.000 2.093 27 L HA -0.132 4.197 4.340 -0.020 0.000 0.208 27 L C 2.331 179.270 176.870 0.114 0.000 1.085 27 L CA 1.864 56.767 54.840 0.106 0.000 0.755 27 L CB -0.765 41.379 42.059 0.140 0.000 0.904 27 L HN 0.388 nan 8.230 nan 0.000 0.435 28 E N -0.512 119.745 120.200 0.096 0.000 2.106 28 E HA -0.166 4.172 4.350 -0.020 0.000 0.192 28 E C 2.166 178.797 176.600 0.052 0.000 0.984 28 E CA 0.955 57.400 56.400 0.076 0.000 0.806 28 E CB -0.238 29.501 29.700 0.065 0.000 0.750 28 E HN 0.649 nan 8.360 nan 0.000 0.458 29 A N 1.101 123.952 122.820 0.053 0.000 1.902 29 A HA -0.242 4.066 4.320 -0.020 0.000 0.217 29 A C 1.954 179.558 177.584 0.033 0.000 1.181 29 A CA 1.972 54.030 52.037 0.035 0.000 0.623 29 A CB -0.715 18.306 19.000 0.035 0.000 0.818 29 A HN 0.307 nan 8.150 nan 0.000 0.443 30 H N -0.094 118.945 119.070 -0.051 0.000 2.326 30 H HA 0.021 4.566 4.556 -0.017 0.000 0.301 30 H C 1.728 177.019 175.328 -0.062 0.000 1.081 30 H CA 1.935 57.933 56.048 -0.082 0.000 1.334 30 H CB -0.286 29.391 29.762 -0.142 0.000 1.385 30 H HN 0.341 nan 8.280 nan 0.000 0.504 31 L N -0.387 120.770 121.223 -0.109 0.000 2.083 31 L HA -0.128 4.200 4.340 -0.020 0.000 0.209 31 L C 2.700 179.505 176.870 -0.109 0.000 1.083 31 L CA 1.370 56.130 54.840 -0.134 0.000 0.752 31 L CB -0.298 41.770 42.059 0.015 0.000 0.899 31 L HN 0.206 nan 8.230 nan 0.000 0.433 32 R N 0.623 121.086 120.500 -0.062 0.000 2.073 32 R HA -0.051 4.277 4.340 -0.020 0.000 0.229 32 R C 2.196 178.456 176.300 -0.068 0.000 1.120 32 R CA 1.598 57.671 56.100 -0.044 0.000 0.967 32 R CB -0.573 29.716 30.300 -0.017 0.000 0.862 32 R HN 0.270 nan 8.270 nan 0.000 0.436 33 A N -0.895 121.872 122.820 -0.088 0.000 1.968 33 A HA -0.097 4.211 4.320 -0.020 0.000 0.217 33 A C 2.033 179.545 177.584 -0.119 0.000 1.169 33 A CA 1.885 53.870 52.037 -0.086 0.000 0.638 33 A CB -0.703 18.257 19.000 -0.068 0.000 0.812 33 A HN 0.590 nan 8.150 nan 0.000 0.446 34 T N -3.860 110.572 114.554 -0.202 0.000 3.023 34 T HA 0.328 4.666 4.350 -0.020 0.000 0.249 34 T C 1.186 175.801 174.700 -0.142 0.000 1.050 34 T CA 0.806 62.785 62.100 -0.202 0.000 1.088 34 T CB -0.074 68.584 68.868 -0.350 0.000 0.946 34 T HN 0.224 nan 8.240 nan 0.000 0.480 35 L N 0.414 121.558 121.223 -0.131 0.000 3.217 35 L HA 0.433 4.761 4.340 -0.020 0.000 0.288 35 L C 0.505 177.349 176.870 -0.044 0.000 1.202 35 L CA -0.248 54.547 54.840 -0.074 0.000 1.027 35 L CB -0.011 42.011 42.059 -0.063 0.000 1.427 35 L HN 0.213 nan 8.230 nan 0.000 0.600 36 N N 0.993 119.664 118.700 -0.048 0.000 2.727 36 N HA -0.188 4.540 4.740 -0.020 0.000 0.249 36 N C -0.650 174.854 175.510 -0.009 0.000 1.048 36 N CA 0.846 53.880 53.050 -0.026 0.000 0.714 36 N CB -0.738 37.737 38.487 -0.020 0.000 0.959 36 N HN 0.330 nan 8.380 nan 0.000 0.544 37 S N -1.950 113.747 115.700 -0.005 0.000 2.709 37 S HA 0.950 5.408 4.470 -0.020 0.000 0.302 37 S C 0.620 175.244 174.600 0.040 0.000 1.127 37 S CA -0.319 57.895 58.200 0.024 0.000 0.905 37 S CB 2.079 65.305 63.200 0.043 0.000 1.151 37 S HN 0.523 nan 8.310 nan 0.000 0.510 38 G N -0.160 108.677 108.800 0.061 0.000 3.175 38 G HA2 0.525 4.473 3.960 -0.020 0.000 0.255 38 G HA3 0.525 4.473 3.960 -0.020 0.000 0.255 38 G C 0.423 175.398 174.900 0.126 0.000 1.352 38 G CA -0.711 44.434 45.100 0.076 0.000 1.037 38 G HN 0.544 nan 8.290 nan 0.000 0.556 39 I N -0.008 120.635 120.570 0.123 0.000 2.700 39 I HA -0.086 4.072 4.170 -0.020 0.000 0.261 39 I C 2.269 178.398 176.117 0.020 0.000 1.219 39 I CA 1.028 62.410 61.300 0.137 0.000 1.463 39 I CB -1.000 37.054 38.000 0.090 0.000 1.092 39 I HN 0.464 nan 8.210 nan 0.000 0.452 40 E N 0.752 120.966 120.200 0.023 0.000 2.333 40 E HA -0.203 4.135 4.350 -0.020 0.000 0.198 40 E C 2.014 178.636 176.600 0.036 0.000 1.007 40 E CA 0.433 56.834 56.400 0.001 0.000 0.845 40 E CB -0.428 29.272 29.700 -0.000 0.000 0.766 40 E HN 0.297 nan 8.360 nan 0.000 0.507 41 L N 0.266 121.536 121.223 0.080 0.000 2.187 41 L HA -0.137 4.191 4.340 -0.020 0.000 0.213 41 L C 1.971 178.872 176.870 0.052 0.000 1.100 41 L CA 1.698 56.616 54.840 0.129 0.000 0.765 41 L CB -0.652 41.558 42.059 0.251 0.000 0.904 41 L HN 0.134 nan 8.230 nan 0.000 0.437 42 A N -1.371 121.298 122.820 -0.251 0.000 1.940 42 A HA -0.294 4.014 4.320 -0.020 0.000 0.219 42 A C 2.246 179.732 177.584 -0.163 0.000 1.176 42 A CA 2.007 53.709 52.037 -0.559 0.000 0.631 42 A CB -0.984 17.372 19.000 -1.073 0.000 0.814 42 A HN 0.631 nan 8.150 nan 0.000 0.446 43 Y N 0.651 120.845 120.300 -0.177 0.000 2.231 43 Y HA -0.063 4.475 4.550 -0.021 0.000 0.294 43 Y C 1.780 177.649 175.900 -0.051 0.000 1.120 43 Y CA 1.521 59.562 58.100 -0.099 0.000 1.141 43 Y CB 0.023 38.428 38.460 -0.092 0.000 1.022 43 Y HN 0.315 nan 8.280 nan 0.000 0.523 44 D N -0.395 120.116 120.400 0.186 0.000 2.144 44 D HA -0.117 4.511 4.640 -0.020 0.000 0.200 44 D C 0.116 176.426 176.300 0.017 0.000 0.978 44 D CA 1.637 55.705 54.000 0.113 0.000 0.833 44 D CB 0.029 40.904 40.800 0.124 0.000 0.961 44 D HN 0.314 nan 8.370 nan 0.000 0.470 45 D N -1.157 119.260 120.400 0.028 0.000 2.668 45 D HA 0.067 4.696 4.640 -0.020 0.000 0.247 45 D C -1.960 174.379 176.300 0.066 0.000 1.268 45 D CA -1.344 52.674 54.000 0.031 0.000 0.842 45 D CB 1.445 42.276 40.800 0.052 0.000 1.399 45 D HN -0.130 nan 8.370 nan 0.000 0.530 46 P HA -0.234 nan 4.420 nan 0.000 0.216 46 P C 1.461 178.840 177.300 0.131 0.000 1.150 46 P CA 1.072 64.210 63.100 0.065 0.000 0.843 46 P CB 0.607 32.303 31.700 -0.008 0.000 0.787 47 Q N 0.400 120.245 119.800 0.075 0.000 2.050 47 Q HA -0.192 4.136 4.340 -0.020 0.000 0.202 47 Q C 2.479 178.527 176.000 0.081 0.000 0.980 47 Q CA 1.763 57.606 55.803 0.067 0.000 0.840 47 Q CB -0.259 28.499 28.738 0.033 0.000 0.898 47 Q HN 0.107 nan 8.270 nan 0.000 0.424 48 K N -0.490 119.962 120.400 0.086 0.000 2.097 48 K HA -0.167 4.141 4.320 -0.020 0.000 0.205 48 K C 1.866 178.529 176.600 0.106 0.000 1.050 48 K CA 1.202 57.535 56.287 0.076 0.000 0.938 48 K CB -0.289 32.251 32.500 0.067 0.000 0.718 48 K HN 0.219 nan 8.250 nan 0.000 0.442 49 F N 1.755 121.718 119.950 0.022 0.000 2.102 49 F HA -0.185 4.329 4.527 -0.021 0.000 0.298 49 F C 1.780 177.607 175.800 0.045 0.000 1.105 49 F CA 1.709 59.732 58.000 0.037 0.000 1.239 49 F CB 0.007 39.031 39.000 0.040 0.000 0.991 49 F HN -0.083 nan 8.300 nan 0.000 0.474 50 K N 0.195 120.680 120.400 0.142 0.000 2.026 50 K HA -0.205 4.103 4.320 -0.020 0.000 0.208 50 K C 2.005 178.576 176.600 -0.048 0.000 1.048 50 K CA 2.029 58.339 56.287 0.038 0.000 0.929 50 K CB -0.301 32.260 32.500 0.102 0.000 0.713 50 K HN 0.376 nan 8.250 nan 0.000 0.439 51 E N 0.210 120.399 120.200 -0.018 0.000 2.110 51 E HA -0.200 4.138 4.350 -0.020 0.000 0.193 51 E C 1.988 178.563 176.600 -0.042 0.000 0.988 51 E CA 1.091 57.475 56.400 -0.026 0.000 0.804 51 E CB -0.084 29.612 29.700 -0.007 0.000 0.745 51 E HN 0.352 nan 8.360 nan 0.000 0.458 52 A N 0.717 123.497 122.820 -0.066 0.000 1.898 52 A HA -0.132 4.176 4.320 -0.020 0.000 0.216 52 A C 2.473 180.039 177.584 -0.029 0.000 1.181 52 A CA 1.096 53.122 52.037 -0.017 0.000 0.620 52 A CB -0.567 18.384 19.000 -0.083 0.000 0.819 52 A HN 0.121 nan 8.150 nan 0.000 0.442 53 V N -0.460 119.318 119.914 -0.226 0.000 2.407 53 V HA -0.202 3.906 4.120 -0.020 0.000 0.248 53 V C 2.756 178.773 176.094 -0.129 0.000 1.055 53 V CA 2.228 64.393 62.300 -0.224 0.000 1.049 53 V CB -0.759 30.903 31.823 -0.269 0.000 0.662 53 V HN 0.630 nan 8.190 nan 0.000 0.455 54 S N -0.645 115.002 115.700 -0.089 0.000 2.382 54 S HA -0.219 4.239 4.470 -0.020 0.000 0.228 54 S C 2.015 176.568 174.600 -0.078 0.000 1.027 54 S CA 1.588 59.751 58.200 -0.061 0.000 0.991 54 S CB -0.209 62.958 63.200 -0.056 0.000 0.823 54 S HN 0.620 nan 8.310 nan 0.000 0.469 55 K N 0.098 120.451 120.400 -0.078 0.000 2.288 55 K HA 0.009 4.317 4.320 -0.020 0.000 0.201 55 K C 1.842 178.307 176.600 -0.226 0.000 1.048 55 K CA 0.776 57.020 56.287 -0.072 0.000 0.956 55 K CB -0.130 32.394 32.500 0.040 0.000 0.746 55 K HN 0.293 nan 8.250 nan 0.000 0.461 56 L N -0.767 120.168 121.223 -0.481 0.000 2.084 56 L HA 0.046 4.374 4.340 -0.020 0.000 0.202 56 L C 1.114 177.571 176.870 -0.688 0.000 1.074 56 L CA 1.789 56.102 54.840 -0.879 0.000 0.757 56 L CB 0.065 41.315 42.059 -1.349 0.000 0.918 56 L HN -0.015 nan 8.230 nan 0.000 0.444 57 F N -0.271 119.577 119.950 -0.171 0.000 2.746 57 F HA 0.624 5.148 4.527 -0.004 0.000 0.320 57 F C 1.020 176.792 175.800 -0.048 0.000 1.097 57 F CA 0.042 57.988 58.000 -0.091 0.000 1.195 57 F CB 0.037 38.994 39.000 -0.072 0.000 1.056 57 F HN 0.159 nan 8.300 nan 0.000 0.562 58 G N 0.754 109.603 108.800 0.081 0.000 2.612 58 G HA2 -0.193 3.755 3.960 -0.020 0.000 0.686 58 G HA3 -0.193 3.755 3.960 -0.020 0.000 0.686 58 G C 0.350 175.244 174.900 -0.010 0.000 1.274 58 G CA -0.181 44.940 45.100 0.035 0.000 0.849 58 G HN 0.209 nan 8.290 nan 0.000 0.595 59 E N -0.768 119.350 120.200 -0.136 0.000 2.150 59 E HA -0.101 4.237 4.350 -0.020 0.000 0.193 59 E C 1.885 178.370 176.600 -0.191 0.000 0.985 59 E CA 1.712 57.987 56.400 -0.210 0.000 0.814 59 E CB -0.110 29.386 29.700 -0.340 0.000 0.752 59 E HN 0.611 nan 8.360 nan 0.000 0.466 60 Y N 0.650 120.962 120.300 0.020 0.000 2.163 60 Y HA -0.129 4.412 4.550 -0.016 0.000 0.288 60 Y C 2.753 178.659 175.900 0.009 0.000 1.136 60 Y CA 1.360 59.467 58.100 0.012 0.000 1.147 60 Y CB -0.548 37.915 38.460 0.006 0.000 0.987 60 Y HN 0.018 nan 8.280 nan 0.000 0.509 61 S N -0.080 115.717 115.700 0.162 0.000 2.383 61 S HA -0.183 4.275 4.470 -0.020 0.000 0.227 61 S C 2.335 176.975 174.600 0.067 0.000 1.026 61 S CA 0.931 59.177 58.200 0.076 0.000 0.981 61 S CB -0.688 62.545 63.200 0.055 0.000 0.818 61 S HN 0.501 nan 8.310 nan 0.000 0.472 62 A N 2.194 125.055 122.820 0.069 0.000 1.902 62 A HA -0.093 4.215 4.320 -0.020 0.000 0.217 62 A C 2.186 179.802 177.584 0.053 0.000 1.181 62 A CA 1.076 53.143 52.037 0.050 0.000 0.623 62 A CB -0.383 18.622 19.000 0.010 0.000 0.818 62 A HN 0.215 nan 8.150 nan 0.000 0.443 63 R N -0.463 120.064 120.500 0.045 0.000 2.081 63 R HA -0.021 4.307 4.340 -0.020 0.000 0.235 63 R C 2.085 178.421 176.300 0.060 0.000 1.131 63 R CA 1.173 57.303 56.100 0.051 0.000 0.960 63 R CB -0.931 29.399 30.300 0.051 0.000 0.856 63 R HN 0.607 nan 8.270 nan 0.000 0.436 64 L N 0.371 121.631 121.223 0.060 0.000 2.046 64 L HA -0.203 4.125 4.340 -0.020 0.000 0.208 64 L C 2.429 179.326 176.870 0.045 0.000 1.077 64 L CA 0.763 55.630 54.840 0.045 0.000 0.747 64 L CB -0.458 41.617 42.059 0.027 0.000 0.896 64 L HN 0.120 nan 8.230 nan 0.000 0.432 65 L N 0.079 121.336 121.223 0.056 0.000 2.046 65 L HA -0.222 4.106 4.340 -0.020 0.000 0.208 65 L C 2.465 179.396 176.870 0.102 0.000 1.077 65 L CA 1.774 56.662 54.840 0.081 0.000 0.747 65 L CB -0.512 41.613 42.059 0.110 0.000 0.896 65 L HN 0.271 nan 8.230 nan 0.000 0.432 66 E N -0.821 119.442 120.200 0.105 0.000 2.058 66 E HA -0.285 4.053 4.350 -0.020 0.000 0.194 66 E C 2.181 178.824 176.600 0.072 0.000 0.997 66 E CA 1.836 58.298 56.400 0.104 0.000 0.801 66 E CB -0.190 29.565 29.700 0.092 0.000 0.746 66 E HN 0.549 nan 8.360 nan 0.000 0.450 67 M N -0.127 119.507 119.600 0.058 0.000 2.117 67 M HA -0.169 4.299 4.480 -0.020 0.000 0.262 67 M C 2.286 178.610 176.300 0.040 0.000 1.065 67 M CA 1.091 56.417 55.300 0.044 0.000 1.114 67 M CB 0.019 32.642 32.600 0.038 0.000 1.361 67 M HN 0.075 nan 8.290 nan 0.000 0.408 68 V N 0.507 120.447 119.914 0.043 0.000 2.307 68 V HA -0.254 3.854 4.120 -0.020 0.000 0.245 68 V C 2.177 178.296 176.094 0.042 0.000 1.045 68 V CA 1.679 64.002 62.300 0.037 0.000 1.024 68 V CB -0.521 31.324 31.823 0.036 0.000 0.651 68 V HN 0.429 nan 8.190 nan 0.000 0.449 69 I N -0.281 120.322 120.570 0.055 0.000 2.163 69 I HA -0.294 3.864 4.170 -0.020 0.000 0.243 69 I C 2.313 178.453 176.117 0.037 0.000 1.085 69 I CA 1.935 63.265 61.300 0.049 0.000 1.347 69 I CB -0.356 37.682 38.000 0.063 0.000 1.044 69 I HN 0.244 nan 8.210 nan 0.000 0.408 70 I N -0.118 120.475 120.570 0.038 0.000 2.179 70 I HA -0.328 3.830 4.170 -0.020 0.000 0.242 70 I C 2.793 178.926 176.117 0.028 0.000 1.088 70 I CA 1.524 62.843 61.300 0.031 0.000 1.357 70 I CB -0.387 37.631 38.000 0.031 0.000 1.051 70 I HN 0.217 nan 8.210 nan 0.000 0.409 71 S N 0.496 116.213 115.700 0.027 0.000 2.382 71 S HA -0.181 4.277 4.470 -0.020 0.000 0.228 71 S C 2.121 176.735 174.600 0.022 0.000 1.027 71 S CA 1.368 59.582 58.200 0.023 0.000 0.991 71 S CB -0.052 63.161 63.200 0.021 0.000 0.823 71 S HN 0.214 nan 8.310 nan 0.000 0.469 72 K N 0.899 121.314 120.400 0.025 0.000 2.097 72 K HA 0.113 4.421 4.320 -0.020 0.000 0.205 72 K C 2.022 178.637 176.600 0.026 0.000 1.050 72 K CA 0.549 56.850 56.287 0.024 0.000 0.938 72 K CB -0.701 31.814 32.500 0.025 0.000 0.718 72 K HN 0.337 nan 8.250 nan 0.000 0.442 73 L N 1.306 122.546 121.223 0.029 0.000 2.141 73 L HA -0.105 4.223 4.340 -0.020 0.000 0.209 73 L C 1.996 178.888 176.870 0.035 0.000 1.094 73 L CA 1.504 56.365 54.840 0.036 0.000 0.763 73 L CB -0.629 41.454 42.059 0.040 0.000 0.908 73 L HN 0.180 nan 8.230 nan 0.000 0.437 74 K N -0.663 119.754 120.400 0.028 0.000 2.148 74 K HA -0.101 4.207 4.320 -0.020 0.000 0.204 74 K C 2.010 178.622 176.600 0.021 0.000 1.050 74 K CA 1.160 57.461 56.287 0.023 0.000 0.942 74 K CB -0.277 32.234 32.500 0.018 0.000 0.724 74 K HN 0.378 nan 8.250 nan 0.000 0.446 75 G N 1.120 109.933 108.800 0.021 0.000 2.421 75 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.217 75 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.217 75 G C 1.489 176.402 174.900 0.021 0.000 1.143 75 G CA 0.241 45.352 45.100 0.018 0.000 0.784 75 G HN 0.182 nan 8.290 nan 0.000 0.541 76 R N -0.228 120.289 120.500 0.027 0.000 2.057 76 R HA 0.223 4.551 4.340 -0.020 0.000 0.224 76 R C 2.347 178.671 176.300 0.040 0.000 1.136 76 R CA 0.509 56.629 56.100 0.033 0.000 0.968 76 R CB -0.286 30.037 30.300 0.038 0.000 0.863 76 R HN 0.346 nan 8.270 nan 0.000 0.433 77 L N -0.199 121.052 121.223 0.047 0.000 2.341 77 L HA 0.130 4.458 4.340 -0.020 0.000 0.214 77 L C 1.871 178.751 176.870 0.018 0.000 1.115 77 L CA 0.719 55.585 54.840 0.044 0.000 0.820 77 L CB -0.250 41.846 42.059 0.061 0.000 0.944 77 L HN 0.643 nan 8.230 nan 0.000 0.452 78 G N 1.108 109.918 108.800 0.017 0.000 3.111 78 G HA2 -0.405 3.543 3.960 -0.020 0.000 0.230 78 G HA3 -0.405 3.543 3.960 -0.020 0.000 0.230 78 G C 0.552 175.454 174.900 0.002 0.000 1.225 78 G CA 0.812 45.917 45.100 0.009 0.000 0.907 78 G HN 0.625 nan 8.290 nan 0.000 0.542 79 E N 1.376 121.572 120.200 -0.006 0.000 1.932 79 E HA 0.418 4.756 4.350 -0.020 0.000 0.275 79 E C 0.602 177.193 176.600 -0.016 0.000 1.159 79 E CA 0.585 56.975 56.400 -0.016 0.000 0.905 79 E CB 0.112 29.793 29.700 -0.031 0.000 1.059 79 E HN 0.772 nan 8.360 nan 0.000 0.400 80 D N 2.642 123.037 120.400 -0.009 0.000 3.006 80 D HA -0.197 4.431 4.640 -0.020 0.000 0.205 80 D C -0.526 175.772 176.300 -0.003 0.000 1.075 80 D CA 0.608 54.603 54.000 -0.008 0.000 1.000 80 D CB -1.270 39.521 40.800 -0.014 0.000 1.097 80 D HN 0.510 nan 8.370 nan 0.000 0.426 81 I N 1.483 122.053 120.570 0.001 0.000 2.769 81 I HA 0.030 4.188 4.170 -0.020 0.000 0.285 81 I C 1.159 177.281 176.117 0.007 0.000 1.173 81 I CA 1.100 62.405 61.300 0.007 0.000 1.389 81 I CB 0.007 38.016 38.000 0.015 0.000 1.404 81 I HN 0.281 nan 8.210 nan 0.000 0.544 82 E N 4.028 124.231 120.200 0.006 0.000 2.583 82 E HA 0.255 4.593 4.350 -0.020 0.000 0.213 82 E C 0.614 177.219 176.600 0.008 0.000 0.989 82 E CA -0.298 56.106 56.400 0.006 0.000 0.991 82 E CB 0.756 30.458 29.700 0.003 0.000 1.040 82 E HN 0.734 nan 8.360 nan 0.000 0.481 83 A N 1.560 124.386 122.820 0.010 0.000 2.540 83 A HA 0.037 4.345 4.320 -0.020 0.000 0.239 83 A C 0.672 178.265 177.584 0.014 0.000 1.061 83 A CA 0.025 52.069 52.037 0.011 0.000 0.758 83 A CB 0.174 19.182 19.000 0.012 0.000 0.991 83 A HN 0.161 nan 8.150 nan 0.000 0.502 84 N N -0.192 118.516 118.700 0.014 0.000 2.197 84 N HA 0.081 4.809 4.740 -0.020 0.000 0.201 84 N C -0.135 175.388 175.510 0.021 0.000 1.148 84 N CA 0.870 53.931 53.050 0.017 0.000 0.883 84 N CB 0.485 38.981 38.487 0.014 0.000 1.012 84 N HN 0.785 nan 8.380 nan 0.000 0.507 85 S N -0.789 114.923 115.700 0.020 0.000 2.618 85 S HA 0.347 4.805 4.470 -0.020 0.000 0.277 85 S C 0.584 175.200 174.600 0.025 0.000 1.138 85 S CA -0.701 57.515 58.200 0.026 0.000 0.844 85 S CB 1.752 64.965 63.200 0.021 0.000 1.127 85 S HN -0.101 nan 8.310 nan 0.000 0.474 86 L N 1.299 122.545 121.223 0.038 0.000 2.083 86 L HA 0.087 4.415 4.340 -0.020 0.000 0.209 86 L C 2.187 179.058 176.870 0.003 0.000 1.083 86 L CA 2.063 56.921 54.840 0.030 0.000 0.752 86 L CB -1.141 40.959 42.059 0.068 0.000 0.899 86 L HN 0.903 nan 8.230 nan 0.000 0.433 87 E N -0.279 119.924 120.200 0.006 0.000 2.077 87 E HA -0.212 4.126 4.350 -0.020 0.000 0.193 87 E C 2.123 178.708 176.600 -0.025 0.000 0.989 87 E CA 1.642 58.032 56.400 -0.017 0.000 0.800 87 E CB -0.166 29.529 29.700 -0.007 0.000 0.746 87 E HN 0.568 nan 8.360 nan 0.000 0.452 88 E N 0.030 120.224 120.200 -0.010 0.000 2.106 88 E HA -0.164 4.174 4.350 -0.020 0.000 0.192 88 E C 2.003 178.598 176.600 -0.008 0.000 0.984 88 E CA 0.540 56.935 56.400 -0.008 0.000 0.806 88 E CB -0.058 29.642 29.700 0.000 0.000 0.750 88 E HN 0.112 nan 8.360 nan 0.000 0.458 89 L N 0.637 121.858 121.223 -0.003 0.000 2.046 89 L HA -0.148 4.180 4.340 -0.020 0.000 0.208 89 L C 2.185 179.055 176.870 -0.001 0.000 1.077 89 L CA 1.332 56.175 54.840 0.006 0.000 0.747 89 L CB -0.235 41.831 42.059 0.012 0.000 0.896 89 L HN -0.070 nan 8.230 nan 0.000 0.432 90 V N -1.276 118.614 119.914 -0.040 0.000 2.427 90 V HA -0.246 3.862 4.120 -0.020 0.000 0.248 90 V C 2.735 178.774 176.094 -0.091 0.000 1.051 90 V CA 1.720 63.961 62.300 -0.099 0.000 1.048 90 V CB -0.552 31.141 31.823 -0.217 0.000 0.666 90 V HN 0.613 nan 8.190 nan 0.000 0.456 91 S N -0.591 115.069 115.700 -0.067 0.000 2.368 91 S HA -0.250 4.208 4.470 -0.020 0.000 0.225 91 S C 1.997 176.592 174.600 -0.008 0.000 1.030 91 S CA 2.002 60.175 58.200 -0.045 0.000 0.999 91 S CB -0.197 62.983 63.200 -0.034 0.000 0.844 91 S HN 0.703 nan 8.310 nan 0.000 0.459 92 E N 0.161 120.363 120.200 0.004 0.000 2.072 92 E HA -0.062 4.276 4.350 -0.020 0.000 0.191 92 E C 2.011 178.641 176.600 0.049 0.000 0.985 92 E CA 1.308 57.719 56.400 0.018 0.000 0.801 92 E CB -0.174 29.536 29.700 0.016 0.000 0.750 92 E HN 0.560 nan 8.360 nan 0.000 0.452 93 I N 0.569 121.194 120.570 0.091 0.000 2.226 93 I HA -0.282 3.876 4.170 -0.020 0.000 0.245 93 I C 2.426 178.700 176.117 0.263 0.000 1.100 93 I CA 1.071 62.498 61.300 0.210 0.000 1.374 93 I CB -0.157 37.991 38.000 0.245 0.000 1.057 93 I HN 0.032 nan 8.210 nan 0.000 0.413 94 R N 0.695 121.292 120.500 0.161 0.000 2.096 94 R HA -0.159 4.169 4.340 -0.020 0.000 0.235 94 R C 2.260 178.628 176.300 0.114 0.000 1.127 94 R CA 1.262 57.456 56.100 0.156 0.000 0.968 94 R CB -0.145 30.188 30.300 0.054 0.000 0.861 94 R HN 0.338 nan 8.270 nan 0.000 0.440 95 K N 0.290 120.725 120.400 0.060 0.000 2.062 95 K HA -0.049 4.259 4.320 -0.020 0.000 0.205 95 K C 2.012 178.605 176.600 -0.011 0.000 1.051 95 K CA 1.080 57.380 56.287 0.021 0.000 0.941 95 K CB -0.022 32.479 32.500 0.003 0.000 0.719 95 K HN 0.128 nan 8.250 nan 0.000 0.440 96 I N -0.216 120.327 120.570 -0.045 0.000 2.226 96 I HA -0.259 3.899 4.170 -0.020 0.000 0.245 96 I C 1.276 177.196 176.117 -0.328 0.000 1.100 96 I CA 1.376 62.547 61.300 -0.215 0.000 1.374 96 I CB -0.037 37.765 38.000 -0.329 0.000 1.057 96 I HN 0.146 nan 8.210 nan 0.000 0.413 97 Y N 0.664 120.983 120.300 0.030 0.000 2.468 97 Y HA 0.312 4.850 4.550 -0.021 0.000 0.268 97 Y C 1.544 177.461 175.900 0.028 0.000 1.177 97 Y CA 0.054 58.171 58.100 0.028 0.000 1.265 97 Y CB -0.052 38.430 38.460 0.036 0.000 1.103 97 Y HN 0.216 nan 8.280 nan 0.000 0.522 98 G N 1.304 110.172 108.800 0.113 0.000 2.338 98 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.296 98 G HA3 -0.275 3.673 3.960 -0.020 0.000 0.296 98 G C -0.118 174.843 174.900 0.101 0.000 1.040 98 G CA 0.362 45.511 45.100 0.082 0.000 1.004 98 G HN 0.465 nan 8.290 nan 0.000 0.509 99 E N 0.000 120.277 120.200 0.128 0.000 2.725 99 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 99 E CA 0.000 56.477 56.400 0.128 0.000 0.976 99 E CB 0.000 29.819 29.700 0.197 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440