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 1gef_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYRKGAQAER ELIKLLEKHG FAVVRSAGSK KVDLVAGNGK KYLCIEVKVT DATA SEQUENCE KKDHLYVGKR DMGRLIEFSR RFGGIPVLAV KFXXXXWRFI EVSPKXXXFV DATA SEQUENCE FTPSSGVSLE VLLGIQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 Y N 4.310 124.601 120.300 -0.015 0.000 2.530 2 Y HA 0.191 4.758 4.550 0.028 0.000 0.340 2 Y C 0.943 176.834 175.900 -0.014 0.000 1.247 2 Y CA -0.653 57.437 58.100 -0.017 0.000 1.727 2 Y CB 0.334 38.781 38.460 -0.021 0.000 1.613 2 Y HN 0.615 nan 8.280 nan 0.000 0.464 3 R N 2.468 122.991 120.500 0.039 0.000 2.083 3 R HA -0.172 4.186 4.340 0.030 0.000 0.237 3 R C 1.719 177.891 176.300 -0.213 0.000 1.137 3 R CA 1.131 57.187 56.100 -0.074 0.000 0.951 3 R CB -0.302 29.989 30.300 -0.015 0.000 0.851 3 R HN 0.451 nan 8.270 nan 0.000 0.434 4 K N 0.036 120.274 120.400 -0.270 0.000 2.097 4 K HA -0.044 4.293 4.320 0.030 0.000 0.206 4 K C 2.030 178.289 176.600 -0.569 0.000 1.049 4 K CA 1.461 57.556 56.287 -0.318 0.000 0.933 4 K CB -0.847 31.553 32.500 -0.167 0.000 0.717 4 K HN 0.358 nan 8.250 nan 0.000 0.442 5 G N 0.006 108.036 108.800 -1.284 0.000 2.404 5 G HA2 -0.231 3.746 3.960 0.030 0.000 0.215 5 G HA3 -0.231 3.746 3.960 0.030 0.000 0.215 5 G C 1.624 176.282 174.900 -0.403 0.000 1.174 5 G CA 0.953 45.428 45.100 -1.043 0.000 0.780 5 G HN 0.376 nan 8.290 nan 0.000 0.537 6 A N 0.246 122.876 122.820 -0.317 0.000 1.940 6 A HA -0.131 4.207 4.320 0.030 0.000 0.219 6 A C 2.283 179.810 177.584 -0.096 0.000 1.176 6 A CA 2.118 54.070 52.037 -0.141 0.000 0.631 6 A CB -0.510 18.433 19.000 -0.095 0.000 0.814 6 A HN 0.486 nan 8.150 nan 0.000 0.446 7 Q N -0.657 119.075 119.800 -0.114 0.000 2.079 7 Q HA -0.104 4.253 4.340 0.030 0.000 0.200 7 Q C 2.189 178.186 176.000 -0.005 0.000 0.974 7 Q CA 1.516 57.285 55.803 -0.057 0.000 0.840 7 Q CB -0.328 28.370 28.738 -0.067 0.000 0.898 7 Q HN 0.609 nan 8.270 nan 0.000 0.430 8 A N 0.917 123.729 122.820 -0.013 0.000 1.898 8 A HA -0.236 4.102 4.320 0.030 0.000 0.216 8 A C 1.911 179.640 177.584 0.242 0.000 1.181 8 A CA 1.579 53.703 52.037 0.144 0.000 0.620 8 A CB -0.723 18.316 19.000 0.065 0.000 0.819 8 A HN 0.636 nan 8.150 nan 0.000 0.442 9 E N -0.108 120.146 120.200 0.089 0.000 2.058 9 E HA -0.256 4.112 4.350 0.030 0.000 0.194 9 E C 2.219 178.810 176.600 -0.016 0.000 0.997 9 E CA 1.333 57.746 56.400 0.022 0.000 0.801 9 E CB -0.143 29.545 29.700 -0.021 0.000 0.746 9 E HN 0.601 nan 8.360 nan 0.000 0.450 10 R N 0.359 120.857 120.500 -0.002 0.000 2.091 10 R HA -0.177 4.180 4.340 0.030 0.000 0.238 10 R C 2.540 178.840 176.300 0.001 0.000 1.136 10 R CA 1.747 57.843 56.100 -0.008 0.000 0.959 10 R CB -0.283 30.015 30.300 -0.002 0.000 0.856 10 R HN 0.341 nan 8.270 nan 0.000 0.437 11 E N 0.676 120.908 120.200 0.052 0.000 2.051 11 E HA -0.219 4.148 4.350 0.030 0.000 0.192 11 E C 1.927 178.509 176.600 -0.030 0.000 0.991 11 E CA 1.034 57.486 56.400 0.086 0.000 0.799 11 E CB -0.017 29.824 29.700 0.236 0.000 0.748 11 E HN 0.132 nan 8.360 nan 0.000 0.449 12 L N 1.192 122.306 121.223 -0.183 0.000 2.012 12 L HA -0.164 4.194 4.340 0.030 0.000 0.210 12 L C 2.149 178.829 176.870 -0.315 0.000 1.073 12 L CA 1.596 56.089 54.840 -0.577 0.000 0.748 12 L CB -0.426 41.083 42.059 -0.917 0.000 0.891 12 L HN 0.263 nan 8.230 nan 0.000 0.431 13 I N -0.494 119.963 120.570 -0.189 0.000 2.163 13 I HA -0.368 3.820 4.170 0.030 0.000 0.243 13 I C 2.451 178.524 176.117 -0.073 0.000 1.085 13 I CA 1.650 62.879 61.300 -0.120 0.000 1.347 13 I CB -0.431 37.525 38.000 -0.074 0.000 1.044 13 I HN 0.278 nan 8.210 nan 0.000 0.408 14 K N 0.571 120.942 120.400 -0.049 0.000 2.097 14 K HA -0.146 4.192 4.320 0.030 0.000 0.206 14 K C 2.104 178.706 176.600 0.003 0.000 1.049 14 K CA 1.225 57.504 56.287 -0.012 0.000 0.933 14 K CB -0.201 32.301 32.500 0.003 0.000 0.717 14 K HN 0.310 nan 8.250 nan 0.000 0.442 15 L N 0.800 122.008 121.223 -0.025 0.000 2.017 15 L HA -0.202 4.155 4.340 0.030 0.000 0.208 15 L C 2.337 179.253 176.870 0.078 0.000 1.073 15 L CA 1.135 55.991 54.840 0.025 0.000 0.745 15 L CB -0.414 41.607 42.059 -0.063 0.000 0.894 15 L HN 0.174 nan 8.230 nan 0.000 0.432 16 L N -0.609 120.586 121.223 -0.047 0.000 2.046 16 L HA -0.211 4.147 4.340 0.030 0.000 0.208 16 L C 2.509 179.474 176.870 0.158 0.000 1.077 16 L CA 1.326 56.141 54.840 -0.042 0.000 0.747 16 L CB -0.463 41.476 42.059 -0.200 0.000 0.896 16 L HN 0.263 nan 8.230 nan 0.000 0.432 17 E N -0.004 120.250 120.200 0.089 0.000 2.110 17 E HA -0.264 4.104 4.350 0.030 0.000 0.193 17 E C 2.135 178.784 176.600 0.081 0.000 0.988 17 E CA 0.964 57.418 56.400 0.090 0.000 0.804 17 E CB -0.003 29.721 29.700 0.039 0.000 0.745 17 E HN 0.297 nan 8.360 nan 0.000 0.458 18 K N 0.373 120.818 120.400 0.075 0.000 2.103 18 K HA -0.181 4.156 4.320 0.030 0.000 0.207 18 K C 1.021 177.592 176.600 -0.047 0.000 1.048 18 K CA 1.323 57.615 56.287 0.008 0.000 0.930 18 K CB -0.045 32.458 32.500 0.004 0.000 0.716 18 K HN 0.186 nan 8.250 nan 0.000 0.444 19 H N -1.388 117.724 119.070 0.069 0.000 2.555 19 H HA 0.174 4.747 4.556 0.029 0.000 0.283 19 H C 0.755 176.103 175.328 0.032 0.000 1.037 19 H CA 0.687 56.789 56.048 0.090 0.000 1.169 19 H CB 0.602 30.470 29.762 0.176 0.000 1.375 19 H HN 0.532 nan 8.280 nan 0.000 0.582 20 G N -0.391 108.443 108.800 0.057 0.000 2.159 20 G HA2 -0.295 3.682 3.960 0.030 0.000 0.256 20 G HA3 -0.295 3.682 3.960 0.030 0.000 0.256 20 G C 0.014 174.817 174.900 -0.161 0.000 0.977 20 G CA -0.272 44.780 45.100 -0.080 0.000 0.652 20 G HN 0.272 nan 8.290 nan 0.000 0.531 21 F N 1.413 121.343 119.950 -0.035 0.000 2.399 21 F HA 0.627 5.170 4.527 0.027 0.000 0.342 21 F C 0.861 176.633 175.800 -0.045 0.000 1.106 21 F CA 0.116 58.079 58.000 -0.061 0.000 1.196 21 F CB 1.526 40.474 39.000 -0.086 0.000 1.163 21 F HN 0.283 nan 8.300 nan 0.000 0.547 22 A N 3.492 126.393 122.820 0.135 0.000 2.260 22 A HA 0.697 5.035 4.320 0.030 0.000 0.308 22 A C -0.938 176.712 177.584 0.108 0.000 1.254 22 A CA -0.550 51.540 52.037 0.088 0.000 0.874 22 A CB 0.418 19.454 19.000 0.059 0.000 1.153 22 A HN 0.536 nan 8.150 nan 0.000 0.527 23 V N 2.922 122.875 119.914 0.065 0.000 2.628 23 V HA 0.582 4.719 4.120 0.030 0.000 0.306 23 V C -0.310 175.795 176.094 0.019 0.000 1.045 23 V CA -0.535 61.784 62.300 0.032 0.000 0.905 23 V CB 1.775 33.591 31.823 -0.012 0.000 0.997 23 V HN 0.638 nan 8.190 nan 0.000 0.436 24 V N 4.339 124.258 119.914 0.008 0.000 2.588 24 V HA 0.524 4.662 4.120 0.030 0.000 0.304 24 V C -0.191 175.885 176.094 -0.031 0.000 1.042 24 V CA -0.849 61.453 62.300 0.003 0.000 0.877 24 V CB 2.113 33.954 31.823 0.029 0.000 0.996 24 V HN 0.818 nan 8.190 nan 0.000 0.425 25 R N 2.050 122.531 120.500 -0.032 0.000 2.312 25 R HA 0.483 4.841 4.340 0.030 0.000 0.311 25 R C 0.028 176.297 176.300 -0.052 0.000 1.004 25 R CA -0.309 55.761 56.100 -0.050 0.000 0.902 25 R CB 1.668 31.944 30.300 -0.041 0.000 1.073 25 R HN 0.671 nan 8.270 nan 0.000 0.457 26 S N 2.016 117.667 115.700 -0.082 0.000 2.505 26 S HA 0.259 4.747 4.470 0.030 0.000 0.276 26 S C 0.215 174.777 174.600 -0.063 0.000 1.274 26 S CA -0.662 57.486 58.200 -0.086 0.000 1.053 26 S CB 0.540 63.644 63.200 -0.159 0.000 0.919 26 S HN 0.663 nan 8.310 nan 0.000 0.490 27 A N 4.037 126.834 122.820 -0.039 0.000 2.548 27 A HA 0.469 4.807 4.320 0.030 0.000 0.247 27 A C 1.572 179.136 177.584 -0.033 0.000 1.067 27 A CA 0.309 52.330 52.037 -0.027 0.000 0.757 27 A CB -1.029 17.964 19.000 -0.013 0.000 0.996 27 A HN 2.137 nan 8.150 nan 0.000 0.504 28 G N 1.704 110.488 108.800 -0.026 0.000 2.180 28 G HA2 -0.177 3.801 3.960 0.030 0.000 0.263 28 G HA3 -0.177 3.801 3.960 0.030 0.000 0.263 28 G C 0.775 175.650 174.900 -0.041 0.000 0.989 28 G CA 0.935 46.020 45.100 -0.025 0.000 0.692 28 G HN 2.064 nan 8.290 nan 0.000 0.526 29 S N -1.658 114.007 115.700 -0.059 0.000 3.521 29 S HA -0.323 4.165 4.470 0.030 0.000 0.328 29 S C 1.791 176.321 174.600 -0.116 0.000 1.165 29 S CA 2.135 60.282 58.200 -0.090 0.000 0.941 29 S CB -0.842 62.320 63.200 -0.064 0.000 0.951 29 S HN 1.368 nan 8.310 nan 0.000 0.539 30 K N 1.817 122.155 120.400 -0.103 0.000 1.984 30 K HA -0.285 4.052 4.320 0.030 0.000 0.232 30 K C 1.733 178.250 176.600 -0.139 0.000 1.016 30 K CA 2.506 58.734 56.287 -0.097 0.000 1.010 30 K CB -0.143 32.310 32.500 -0.078 0.000 0.739 30 K HN 0.420 nan 8.250 nan 0.000 0.450 31 K N -1.209 119.034 120.400 -0.263 0.000 2.244 31 K HA 0.207 4.544 4.320 0.030 0.000 0.200 31 K C 0.452 176.765 176.600 -0.480 0.000 1.052 31 K CA 0.497 56.565 56.287 -0.366 0.000 0.980 31 K CB 0.595 32.737 32.500 -0.597 0.000 0.838 31 K HN 0.224 nan 8.250 nan 0.000 0.481 32 V N 0.653 120.230 119.914 -0.562 0.000 3.206 32 V HA 0.179 4.317 4.120 0.030 0.000 0.305 32 V C -0.435 175.487 176.094 -0.288 0.000 1.257 32 V CA -0.543 61.502 62.300 -0.425 0.000 1.057 32 V CB 2.408 33.892 31.823 -0.566 0.000 1.075 32 V HN -0.047 nan 8.190 nan 0.000 0.443 33 D N 1.149 121.431 120.400 -0.195 0.000 2.149 33 D HA 0.205 4.863 4.640 0.030 0.000 0.206 33 D C 0.118 176.334 176.300 -0.141 0.000 0.967 33 D CA 1.516 55.435 54.000 -0.136 0.000 0.848 33 D CB 0.260 41.008 40.800 -0.087 0.000 0.998 33 D HN 0.387 nan 8.370 nan 0.000 0.474 34 L N -0.190 120.940 121.223 -0.155 0.000 2.424 34 L HA 0.510 4.867 4.340 0.030 0.000 0.258 34 L C -0.973 175.800 176.870 -0.161 0.000 0.995 34 L CA -0.923 53.832 54.840 -0.142 0.000 0.821 34 L CB 3.162 45.145 42.059 -0.126 0.000 1.383 34 L HN -0.379 nan 8.230 nan 0.000 0.410 35 V N 0.921 120.755 119.914 -0.133 0.000 2.588 35 V HA 0.868 5.006 4.120 0.030 0.000 0.304 35 V C -0.478 175.598 176.094 -0.029 0.000 1.042 35 V CA -0.421 61.802 62.300 -0.129 0.000 0.877 35 V CB 1.759 33.456 31.823 -0.209 0.000 0.996 35 V HN 0.863 nan 8.190 nan 0.000 0.425 36 A N 3.143 125.966 122.820 0.005 0.000 2.393 36 A HA 0.989 5.326 4.320 0.030 0.000 0.306 36 A C -0.161 177.565 177.584 0.238 0.000 1.050 36 A CA -0.154 51.927 52.037 0.072 0.000 0.724 36 A CB 2.026 20.950 19.000 -0.126 0.000 1.248 36 A HN 1.221 nan 8.150 nan 0.000 0.424 37 G N 0.433 109.416 108.800 0.306 0.000 2.620 37 G HA2 0.496 4.473 3.960 0.030 0.000 0.301 37 G HA3 0.496 4.473 3.960 0.030 0.000 0.301 37 G C -0.383 174.456 174.900 -0.101 0.000 1.347 37 G CA -0.286 44.866 45.100 0.087 0.000 0.971 37 G HN 0.966 nan 8.290 nan 0.000 0.488 38 N N -0.248 118.121 118.700 -0.552 0.000 2.160 38 N HA 0.251 5.008 4.740 0.030 0.000 0.226 38 N C 1.271 176.511 175.510 -0.450 0.000 1.256 38 N CA 0.714 53.337 53.050 -0.712 0.000 0.890 38 N CB 0.887 38.456 38.487 -1.530 0.000 1.116 38 N HN 1.599 nan 8.380 nan 0.000 0.517 39 G N 0.637 109.201 108.800 -0.394 0.000 2.213 39 G HA2 -0.305 3.673 3.960 0.030 0.000 0.236 39 G HA3 -0.305 3.673 3.960 0.030 0.000 0.236 39 G C 0.826 175.647 174.900 -0.131 0.000 0.991 39 G CA 0.604 45.610 45.100 -0.156 0.000 0.629 39 G HN 0.455 nan 8.290 nan 0.000 0.517 40 K N -0.743 119.481 120.400 -0.293 0.000 2.485 40 K HA 0.246 4.583 4.320 0.030 0.000 0.200 40 K C 0.737 177.264 176.600 -0.122 0.000 1.344 40 K CA 0.050 56.260 56.287 -0.129 0.000 0.948 40 K CB 0.781 33.210 32.500 -0.119 0.000 1.454 40 K HN 0.141 nan 8.250 nan 0.000 0.502 41 K N 0.899 121.145 120.400 -0.257 0.000 2.203 41 K HA 0.393 4.731 4.320 0.030 0.000 0.251 41 K C -1.453 174.979 176.600 -0.280 0.000 0.944 41 K CA -0.603 55.647 56.287 -0.063 0.000 0.829 41 K CB 1.553 34.143 32.500 0.151 0.000 1.125 41 K HN -0.083 nan 8.250 nan 0.000 0.430 42 Y N 2.203 122.624 120.300 0.201 0.000 2.346 42 Y HA 0.386 4.955 4.550 0.032 0.000 0.332 42 Y C -0.465 175.520 175.900 0.142 0.000 0.985 42 Y CA -0.878 57.354 58.100 0.220 0.000 1.112 42 Y CB 1.307 39.911 38.460 0.240 0.000 1.170 42 Y HN 0.189 nan 8.280 nan 0.000 0.447 43 L N 2.992 124.307 121.223 0.153 0.000 2.346 43 L HA 0.697 5.055 4.340 0.030 0.000 0.274 43 L C -0.981 175.880 176.870 -0.015 0.000 1.007 43 L CA -0.744 54.102 54.840 0.010 0.000 0.818 43 L CB 1.886 43.833 42.059 -0.187 0.000 1.284 43 L HN 0.605 nan 8.230 nan 0.000 0.424 44 C N 4.084 123.377 119.300 -0.011 0.000 2.293 44 C HA 0.645 5.123 4.460 0.030 0.000 0.323 44 C C 0.103 175.058 174.990 -0.059 0.000 1.240 44 C CA -0.613 58.381 59.018 -0.041 0.000 1.497 44 C CB -0.060 27.730 27.740 0.083 0.000 2.171 44 C HN 0.533 nan 8.230 nan 0.000 0.465 45 I N 2.933 123.441 120.570 -0.104 0.000 2.474 45 I HA 0.405 4.593 4.170 0.030 0.000 0.294 45 I C -0.144 175.918 176.117 -0.091 0.000 1.005 45 I CA -0.298 60.948 61.300 -0.090 0.000 1.113 45 I CB 1.441 39.376 38.000 -0.109 0.000 1.289 45 I HN 0.450 nan 8.210 nan 0.000 0.436 46 E N 5.095 125.255 120.200 -0.066 0.000 2.151 46 E HA 0.441 4.809 4.350 0.030 0.000 0.275 46 E C -1.100 175.482 176.600 -0.030 0.000 0.936 46 E CA -0.552 55.811 56.400 -0.063 0.000 0.777 46 E CB 2.506 32.163 29.700 -0.070 0.000 1.108 46 E HN 0.234 nan 8.360 nan 0.000 0.401 47 V N 4.339 124.249 119.914 -0.006 0.000 2.435 47 V HA 0.420 4.558 4.120 0.030 0.000 0.290 47 V C 0.167 176.288 176.094 0.045 0.000 1.030 47 V CA -0.692 61.643 62.300 0.059 0.000 0.881 47 V CB 1.484 33.356 31.823 0.082 0.000 0.983 47 V HN 0.399 nan 8.190 nan 0.000 0.445 48 K N 2.905 123.315 120.400 0.016 0.000 2.435 48 K HA 0.802 5.140 4.320 0.030 0.000 0.251 48 K C -1.425 175.078 176.600 -0.162 0.000 0.954 48 K CA -0.764 55.490 56.287 -0.056 0.000 0.820 48 K CB 2.980 35.400 32.500 -0.133 0.000 1.292 48 K HN 0.439 nan 8.250 nan 0.000 0.436 49 V N 0.373 120.196 119.914 -0.151 0.000 2.733 49 V HA 0.661 4.799 4.120 0.030 0.000 0.306 49 V C -1.385 174.599 176.094 -0.183 0.000 1.084 49 V CA -0.135 62.008 62.300 -0.262 0.000 0.905 49 V CB 2.106 33.800 31.823 -0.215 0.000 1.010 49 V HN 0.908 nan 8.190 nan 0.000 0.424 50 T N 4.381 118.783 114.554 -0.254 0.000 2.868 50 T HA 0.421 4.789 4.350 0.030 0.000 0.306 50 T C 0.243 174.904 174.700 -0.066 0.000 1.224 50 T CA 0.069 62.092 62.100 -0.128 0.000 1.012 50 T CB 1.942 70.739 68.868 -0.117 0.000 1.221 50 T HN 0.945 nan 8.240 nan 0.000 0.499 51 K N 1.538 121.936 120.400 -0.003 0.000 2.367 51 K HA 0.351 4.689 4.320 0.030 0.000 0.194 51 K C 0.384 177.033 176.600 0.083 0.000 1.027 51 K CA -0.285 56.019 56.287 0.029 0.000 1.075 51 K CB 0.355 32.865 32.500 0.017 0.000 0.845 51 K HN 0.294 nan 8.250 nan 0.000 0.529 52 K N 1.772 122.234 120.400 0.103 0.000 2.107 52 K HA 0.035 4.373 4.320 0.030 0.000 0.251 52 K C -0.183 176.580 176.600 0.271 0.000 1.012 52 K CA -0.065 56.316 56.287 0.156 0.000 0.920 52 K CB 0.760 33.300 32.500 0.067 0.000 1.033 52 K HN 0.138 nan 8.250 nan 0.000 0.478 53 D N -0.453 120.119 120.400 0.286 0.000 2.319 53 D HA -0.042 4.616 4.640 0.030 0.000 0.230 53 D C 0.064 176.491 176.300 0.212 0.000 1.094 53 D CA 0.151 54.246 54.000 0.159 0.000 0.856 53 D CB -0.042 40.791 40.800 0.055 0.000 0.915 53 D HN 0.540 nan 8.370 nan 0.000 0.517 54 H N -1.894 117.299 119.070 0.206 0.000 3.014 54 H HA 0.616 5.190 4.556 0.030 0.000 0.337 54 H C -1.972 173.572 175.328 0.360 0.000 1.320 54 H CA -1.477 54.710 56.048 0.231 0.000 1.128 54 H CB 0.823 30.632 29.762 0.078 0.000 1.862 54 H HN 0.022 nan 8.280 nan 0.000 0.536 55 L N 1.682 123.064 121.223 0.266 0.000 2.505 55 L HA 0.436 4.793 4.340 0.030 0.000 0.266 55 L C -2.003 175.036 176.870 0.281 0.000 0.954 55 L CA -0.525 54.445 54.840 0.218 0.000 0.852 55 L CB 1.535 43.711 42.059 0.194 0.000 1.282 55 L HN 0.570 nan 8.230 nan 0.000 0.403 56 Y N 4.129 124.515 120.300 0.143 0.000 2.313 56 Y HA 0.624 5.191 4.550 0.029 0.000 0.332 56 Y C 0.025 176.013 175.900 0.146 0.000 1.071 56 Y CA -0.577 57.624 58.100 0.168 0.000 1.169 56 Y CB 1.668 40.192 38.460 0.106 0.000 1.192 56 Y HN 0.319 nan 8.280 nan 0.000 0.487 57 V N 3.315 123.410 119.914 0.301 0.000 2.380 57 V HA 0.429 4.566 4.120 0.030 0.000 0.286 57 V C 0.487 176.657 176.094 0.127 0.000 1.015 57 V CA -1.271 61.138 62.300 0.182 0.000 0.834 57 V CB 1.220 33.143 31.823 0.166 0.000 1.009 57 V HN 1.004 nan 8.190 nan 0.000 0.428 58 G N 3.073 111.930 108.800 0.096 0.000 2.321 58 G HA2 0.125 4.103 3.960 0.030 0.000 0.237 58 G HA3 0.125 4.103 3.960 0.030 0.000 0.237 58 G C 0.714 175.639 174.900 0.041 0.000 1.282 58 G CA -0.170 44.971 45.100 0.069 0.000 0.886 58 G HN 0.742 nan 8.290 nan 0.000 0.528 59 K N 1.282 121.704 120.400 0.037 0.000 2.280 59 K HA -0.059 4.279 4.320 0.030 0.000 0.202 59 K C 2.623 179.235 176.600 0.019 0.000 1.047 59 K CA 0.872 57.172 56.287 0.020 0.000 0.942 59 K CB -0.056 32.460 32.500 0.027 0.000 0.739 59 K HN 0.575 nan 8.250 nan 0.000 0.457 60 R N 0.263 120.776 120.500 0.022 0.000 2.066 60 R HA -0.095 4.263 4.340 0.030 0.000 0.232 60 R C 1.526 177.832 176.300 0.011 0.000 1.131 60 R CA 1.700 57.810 56.100 0.017 0.000 0.955 60 R CB -0.327 29.982 30.300 0.015 0.000 0.851 60 R HN 0.188 nan 8.270 nan 0.000 0.432 61 D N 0.128 120.532 120.400 0.007 0.000 2.144 61 D HA -0.121 4.537 4.640 0.030 0.000 0.199 61 D C 1.847 178.144 176.300 -0.006 0.000 0.984 61 D CA 1.048 55.046 54.000 -0.004 0.000 0.834 61 D CB 0.045 40.840 40.800 -0.008 0.000 0.955 61 D HN 0.050 nan 8.370 nan 0.000 0.465 62 M N -0.136 119.463 119.600 -0.002 0.000 2.175 62 M HA 0.023 4.520 4.480 0.030 0.000 0.264 62 M C 2.331 178.638 176.300 0.012 0.000 1.063 62 M CA 1.113 56.410 55.300 -0.005 0.000 1.119 62 M CB -1.216 31.376 32.600 -0.013 0.000 1.377 62 M HN 0.082 nan 8.290 nan 0.000 0.415 63 G N -0.196 108.614 108.800 0.018 0.000 2.402 63 G HA2 -0.222 3.755 3.960 0.030 0.000 0.216 63 G HA3 -0.222 3.755 3.960 0.030 0.000 0.216 63 G C 1.780 176.704 174.900 0.041 0.000 1.162 63 G CA 0.705 45.823 45.100 0.029 0.000 0.777 63 G HN 0.416 nan 8.290 nan 0.000 0.539 64 R N -0.309 120.212 120.500 0.034 0.000 2.083 64 R HA -0.059 4.299 4.340 0.030 0.000 0.237 64 R C 2.460 178.803 176.300 0.072 0.000 1.137 64 R CA 1.591 57.718 56.100 0.045 0.000 0.951 64 R CB -0.436 29.871 30.300 0.013 0.000 0.851 64 R HN 0.347 nan 8.270 nan 0.000 0.434 65 L N 1.176 122.424 121.223 0.042 0.000 2.017 65 L HA -0.113 4.245 4.340 0.030 0.000 0.208 65 L C 2.140 179.072 176.870 0.103 0.000 1.073 65 L CA 1.681 56.555 54.840 0.055 0.000 0.745 65 L CB -0.370 41.695 42.059 0.009 0.000 0.894 65 L HN 0.253 nan 8.230 nan 0.000 0.432 66 I N -0.531 120.083 120.570 0.073 0.000 2.226 66 I HA -0.263 3.925 4.170 0.030 0.000 0.245 66 I C 2.485 178.654 176.117 0.086 0.000 1.100 66 I CA 1.435 62.778 61.300 0.072 0.000 1.374 66 I CB -0.355 37.675 38.000 0.051 0.000 1.057 66 I HN 0.375 nan 8.210 nan 0.000 0.413 67 E N 1.435 121.690 120.200 0.091 0.000 2.031 67 E HA -0.289 4.078 4.350 0.030 0.000 0.193 67 E C 2.085 178.753 176.600 0.112 0.000 0.994 67 E CA 1.734 58.187 56.400 0.088 0.000 0.800 67 E CB -0.496 29.256 29.700 0.087 0.000 0.752 67 E HN 0.397 nan 8.360 nan 0.000 0.447 68 F N 0.598 120.565 119.950 0.028 0.000 2.134 68 F HA -0.147 4.388 4.527 0.013 0.000 0.299 68 F C 2.300 178.147 175.800 0.078 0.000 1.097 68 F CA 1.788 59.813 58.000 0.042 0.000 1.264 68 F CB -0.441 38.562 39.000 0.004 0.000 1.001 68 F HN -0.003 nan 8.300 nan 0.000 0.479 69 S N 0.289 116.115 115.700 0.211 0.000 2.368 69 S HA -0.220 4.268 4.470 0.030 0.000 0.225 69 S C 2.069 176.710 174.600 0.068 0.000 1.030 69 S CA 1.377 59.668 58.200 0.152 0.000 0.999 69 S CB -0.435 62.855 63.200 0.150 0.000 0.844 69 S HN 0.415 nan 8.310 nan 0.000 0.459 70 R N 1.133 121.655 120.500 0.037 0.000 2.075 70 R HA 0.031 4.389 4.340 0.030 0.000 0.232 70 R C 2.534 178.811 176.300 -0.038 0.000 1.126 70 R CA 1.119 57.225 56.100 0.010 0.000 0.963 70 R CB -0.127 30.182 30.300 0.015 0.000 0.858 70 R HN 0.246 nan 8.270 nan 0.000 0.435 71 R N -0.622 119.828 120.500 -0.083 0.000 2.075 71 R HA -0.139 4.218 4.340 0.030 0.000 0.232 71 R C 2.050 178.242 176.300 -0.179 0.000 1.126 71 R CA 1.531 57.553 56.100 -0.131 0.000 0.963 71 R CB -0.305 29.904 30.300 -0.152 0.000 0.858 71 R HN 0.257 nan 8.270 nan 0.000 0.435 72 F N 0.063 119.760 119.950 -0.422 0.000 2.206 72 F HA 0.088 4.624 4.527 0.014 0.000 0.298 72 F C 1.074 176.745 175.800 -0.214 0.000 1.090 72 F CA 1.831 59.593 58.000 -0.396 0.000 1.323 72 F CB 0.230 38.879 39.000 -0.585 0.000 1.028 72 F HN 0.287 nan 8.300 nan 0.000 0.492 73 G N 0.243 109.049 108.800 0.009 0.000 2.226 73 G HA2 0.071 4.049 3.960 0.030 0.000 0.176 73 G HA3 0.071 4.049 3.960 0.030 0.000 0.176 73 G C 0.062 175.055 174.900 0.155 0.000 1.042 73 G CA -0.175 44.904 45.100 -0.035 0.000 0.732 73 G HN 0.876 nan 8.290 nan 0.000 0.494 74 G N -0.939 108.039 108.800 0.297 0.000 2.569 74 G HA2 0.705 4.683 3.960 0.030 0.000 0.300 74 G HA3 0.705 4.683 3.960 0.030 0.000 0.300 74 G C -0.152 174.860 174.900 0.187 0.000 1.269 74 G CA -1.158 44.135 45.100 0.322 0.000 0.959 74 G HN 0.593 nan 8.290 nan 0.000 0.478 75 I N 2.538 123.200 120.570 0.153 0.000 2.452 75 I HA 0.188 4.375 4.170 0.030 0.000 0.287 75 I C -1.716 174.441 176.117 0.066 0.000 1.079 75 I CA -1.535 59.820 61.300 0.091 0.000 1.387 75 I CB 1.576 39.613 38.000 0.062 0.000 1.404 75 I HN 0.153 nan 8.210 nan 0.000 0.522 76 P HA 0.118 nan 4.420 nan 0.000 0.275 76 P C -0.774 176.543 177.300 0.028 0.000 1.276 76 P CA 0.037 63.168 63.100 0.051 0.000 0.782 76 P CB 0.904 32.639 31.700 0.058 0.000 0.851 77 V N 5.562 125.480 119.914 0.006 0.000 2.540 77 V HA 0.288 4.426 4.120 0.030 0.000 0.302 77 V C 0.100 176.191 176.094 -0.004 0.000 1.035 77 V CA -0.872 61.433 62.300 0.008 0.000 0.873 77 V CB 2.040 33.856 31.823 -0.011 0.000 0.992 77 V HN 0.367 nan 8.190 nan 0.000 0.428 78 L N 4.848 126.060 121.223 -0.019 0.000 2.265 78 L HA 0.842 5.200 4.340 0.030 0.000 0.289 78 L C 0.255 177.108 176.870 -0.028 0.000 1.033 78 L CA -0.200 54.582 54.840 -0.097 0.000 0.814 78 L CB 0.934 42.825 42.059 -0.280 0.000 1.203 78 L HN 0.772 nan 8.230 nan 0.000 0.423 79 A N 5.690 128.528 122.820 0.031 0.000 2.258 79 A HA 0.734 5.072 4.320 0.030 0.000 0.316 79 A C -1.046 176.581 177.584 0.071 0.000 1.279 79 A CA -0.490 51.620 52.037 0.122 0.000 0.876 79 A CB 0.748 19.902 19.000 0.257 0.000 1.170 79 A HN 0.494 nan 8.150 nan 0.000 0.520 80 V N 2.862 122.704 119.914 -0.120 0.000 2.495 80 V HA 0.431 4.569 4.120 0.030 0.000 0.298 80 V C 0.089 175.761 176.094 -0.704 0.000 1.031 80 V CA -0.733 61.316 62.300 -0.417 0.000 0.871 80 V CB 1.821 33.289 31.823 -0.592 0.000 0.988 80 V HN 0.877 nan 8.190 nan 0.000 0.432 81 K N 4.057 123.875 120.400 -0.969 0.000 2.293 81 K HA 0.583 4.921 4.320 0.030 0.000 0.267 81 K C -1.242 174.884 176.600 -0.791 0.000 1.010 81 K CA -0.349 55.266 56.287 -1.122 0.000 0.875 81 K CB 0.684 32.300 32.500 -1.474 0.000 1.106 81 K HN 0.470 nan 8.250 nan 0.000 0.450 88 R N 2.063 122.382 120.500 -0.303 0.000 2.439 88 R HA 0.562 4.920 4.340 0.030 0.000 0.310 88 R C -1.572 174.514 176.300 -0.357 0.000 0.955 88 R CA -0.837 55.148 56.100 -0.191 0.000 0.853 88 R CB 1.177 31.546 30.300 0.115 0.000 1.171 88 R HN 0.293 nan 8.270 nan 0.000 0.449 89 F N 3.236 123.262 119.950 0.127 0.000 2.444 89 F HA 0.451 4.995 4.527 0.029 0.000 0.342 89 F C 0.300 176.133 175.800 0.056 0.000 1.121 89 F CA -0.992 57.044 58.000 0.059 0.000 0.997 89 F CB 1.142 40.148 39.000 0.009 0.000 1.130 89 F HN 0.226 nan 8.300 nan 0.000 0.454 90 I N 2.722 123.400 120.570 0.181 0.000 2.354 90 I HA 0.196 4.384 4.170 0.030 0.000 0.286 90 I C -0.199 175.984 176.117 0.110 0.000 1.007 90 I CA -0.764 60.622 61.300 0.143 0.000 1.167 90 I CB 1.235 39.280 38.000 0.074 0.000 1.320 90 I HN 0.500 nan 8.210 nan 0.000 0.458 91 E N 5.846 126.119 120.200 0.121 0.000 2.029 91 E HA 0.228 4.595 4.350 0.030 0.000 0.276 91 E C -0.098 176.559 176.600 0.096 0.000 1.163 91 E CA -0.392 56.061 56.400 0.088 0.000 0.909 91 E CB 0.747 30.495 29.700 0.080 0.000 1.046 91 E HN 0.521 nan 8.360 nan 0.000 0.406 92 V N 1.302 121.259 119.914 0.071 0.000 2.775 92 V HA 0.475 4.612 4.120 0.030 0.000 0.299 92 V C 0.166 176.300 176.094 0.068 0.000 1.062 92 V CA -0.499 61.844 62.300 0.071 0.000 1.063 92 V CB 1.440 33.281 31.823 0.031 0.000 0.994 92 V HN 0.563 nan 8.190 nan 0.000 0.483 93 S N 2.680 118.424 115.700 0.073 0.000 2.599 93 S HA 0.666 5.154 4.470 0.030 0.000 0.287 93 S C -1.556 173.079 174.600 0.058 0.000 1.105 93 S CA -0.869 57.370 58.200 0.066 0.000 0.899 93 S CB 1.700 64.945 63.200 0.075 0.000 1.100 93 S HN 0.729 nan 8.310 nan 0.000 0.482 94 P HA 0.042 nan 4.420 nan 0.000 0.225 94 P C -0.101 177.231 177.300 0.053 0.000 1.148 94 P CA 0.909 64.036 63.100 0.045 0.000 0.779 94 P CB 0.138 31.862 31.700 0.040 0.000 0.780 100 V N -0.393 119.518 119.914 -0.005 0.000 2.612 100 V HA 0.828 4.965 4.120 0.030 0.000 0.301 100 V C -1.312 174.599 176.094 -0.306 0.000 1.046 100 V CA -0.845 61.331 62.300 -0.207 0.000 0.946 100 V CB 1.417 33.034 31.823 -0.343 0.000 1.003 100 V HN 0.618 nan 8.190 nan 0.000 0.459 101 F N 1.374 121.445 119.950 0.202 0.000 2.563 101 F HA 0.849 5.394 4.527 0.030 0.000 0.316 101 F C 0.541 176.468 175.800 0.212 0.000 1.076 101 F CA -0.199 57.955 58.000 0.256 0.000 0.921 101 F CB 2.465 41.656 39.000 0.319 0.000 1.209 101 F HN 0.919 nan 8.300 nan 0.000 0.462 102 T N -2.088 112.556 114.554 0.150 0.000 2.864 102 T HA 0.490 4.858 4.350 0.030 0.000 0.289 102 T C -2.757 171.489 174.700 -0.757 0.000 1.082 102 T CA -2.416 59.440 62.100 -0.407 0.000 1.009 102 T CB 2.125 70.848 68.868 -0.242 0.000 1.234 102 T HN 0.328 nan 8.240 nan 0.000 0.526 103 P HA 0.146 nan 4.420 nan 0.000 0.277 103 P C 0.318 177.497 177.300 -0.201 0.000 1.617 103 P CA -0.002 62.720 63.100 -0.629 0.000 0.829 103 P CB -0.920 30.472 31.700 -0.514 0.000 1.774 104 S N -3.893 111.740 115.700 -0.111 0.000 2.585 104 S HA -0.002 4.486 4.470 0.030 0.000 0.201 104 S C 1.154 175.776 174.600 0.037 0.000 0.826 104 S CA -0.020 58.168 58.200 -0.021 0.000 1.552 104 S CB -1.107 62.063 63.200 -0.050 0.000 1.270 104 S HN 0.079 nan 8.310 nan 0.000 0.586 105 S N 0.873 116.627 115.700 0.090 0.000 2.561 105 S HA 0.494 4.982 4.470 0.030 0.000 0.225 105 S C 0.970 175.729 174.600 0.266 0.000 0.977 105 S CA 0.928 59.247 58.200 0.197 0.000 0.926 105 S CB -0.330 63.086 63.200 0.360 0.000 0.769 105 S HN 0.972 nan 8.310 nan 0.000 0.533 106 G N -0.043 108.884 108.800 0.211 0.000 3.183 106 G HA2 0.607 4.585 3.960 0.030 0.000 0.247 106 G HA3 0.607 4.585 3.960 0.030 0.000 0.247 106 G C -0.765 174.232 174.900 0.161 0.000 1.211 106 G CA 0.033 45.256 45.100 0.204 0.000 0.835 106 G HN 0.710 nan 8.290 nan 0.000 0.604 107 V N -1.458 118.566 119.914 0.183 0.000 3.046 107 V HA 0.834 4.972 4.120 0.030 0.000 0.316 107 V C 0.510 176.749 176.094 0.241 0.000 1.104 107 V CA -0.006 62.398 62.300 0.173 0.000 1.006 107 V CB 1.143 33.056 31.823 0.149 0.000 1.058 107 V HN 1.345 nan 8.190 nan 0.000 0.440 108 S N 1.746 117.569 115.700 0.206 0.000 2.617 108 S HA 0.233 4.720 4.470 0.030 0.000 0.255 108 S C 0.882 175.682 174.600 0.334 0.000 1.318 108 S CA 0.375 58.729 58.200 0.258 0.000 0.978 108 S CB 0.608 63.908 63.200 0.166 0.000 0.961 108 S HN 1.259 nan 8.310 nan 0.000 0.582 109 L N 0.704 122.120 121.223 0.322 0.000 2.044 109 L HA 0.117 4.475 4.340 0.030 0.000 0.205 109 L C 2.315 179.116 176.870 -0.115 0.000 1.075 109 L CA 1.883 56.704 54.840 -0.031 0.000 0.747 109 L CB -1.640 40.346 42.059 -0.121 0.000 0.903 109 L HN 0.794 nan 8.230 nan 0.000 0.435 110 E N -0.474 119.723 120.200 -0.004 0.000 2.070 110 E HA -0.210 4.158 4.350 0.030 0.000 0.197 110 E C 2.212 178.826 176.600 0.024 0.000 1.004 110 E CA 1.827 58.244 56.400 0.028 0.000 0.805 110 E CB -0.660 29.092 29.700 0.088 0.000 0.744 110 E HN 0.364 nan 8.360 nan 0.000 0.451 111 V N 0.564 120.506 119.914 0.047 0.000 2.407 111 V HA -0.205 3.932 4.120 0.030 0.000 0.248 111 V C 2.159 178.268 176.094 0.024 0.000 1.055 111 V CA 1.417 63.746 62.300 0.048 0.000 1.049 111 V CB -0.387 31.480 31.823 0.074 0.000 0.662 111 V HN 0.221 nan 8.190 nan 0.000 0.455 112 L N -0.511 120.708 121.223 -0.007 0.000 2.093 112 L HA -0.051 4.307 4.340 0.030 0.000 0.208 112 L C 1.950 178.774 176.870 -0.076 0.000 1.085 112 L CA 1.905 56.706 54.840 -0.064 0.000 0.755 112 L CB -0.301 41.638 42.059 -0.199 0.000 0.904 112 L HN 0.230 nan 8.230 nan 0.000 0.435 113 L N -1.225 119.951 121.223 -0.078 0.000 2.567 113 L HA 0.285 4.642 4.340 0.030 0.000 0.225 113 L C 1.680 178.563 176.870 0.021 0.000 1.119 113 L CA 0.523 55.353 54.840 -0.017 0.000 0.871 113 L CB -0.641 41.413 42.059 -0.009 0.000 1.036 113 L HN 0.450 nan 8.230 nan 0.000 0.459 114 G N 0.685 109.496 108.800 0.019 0.000 2.186 114 G HA2 -0.356 3.622 3.960 0.030 0.000 0.266 114 G HA3 -0.356 3.622 3.960 0.030 0.000 0.266 114 G C 0.804 175.726 174.900 0.037 0.000 0.982 114 G CA 0.782 45.899 45.100 0.029 0.000 0.670 114 G HN 0.263 nan 8.290 nan 0.000 0.533 115 I N 0.693 121.293 120.570 0.049 0.000 2.113 115 I HA -0.003 4.185 4.170 0.030 0.000 0.238 115 I C 1.901 178.051 176.117 0.056 0.000 1.070 115 I CA 1.747 63.084 61.300 0.062 0.000 1.332 115 I CB -0.603 37.464 38.000 0.112 0.000 1.044 115 I HN 0.647 nan 8.210 nan 0.000 0.402 116 Q N 0.000 119.839 119.800 0.064 0.000 2.315 116 Q HA 0.000 4.358 4.340 0.030 0.000 0.214 116 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 116 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481