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_D DATA FIRST_RESID 12 DATA SEQUENCE FELRPVIGLT RGLSSADIET LTANAIRLHR QLLEKADQLF QVLPDDIKIG DATA SEQUENCE TAAGGEQHLE YIEAMIEMHA QMSAVNTLVG LLGFIPKVSV 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 0.000 175.787 175.800 -0.022 0.000 0.967 12 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 12 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 13 E N 0.510 120.695 120.200 -0.024 0.000 2.216 13 E HA 0.184 4.534 4.350 -0.000 0.000 0.192 13 E C 0.125 176.712 176.600 -0.020 0.000 0.988 13 E CA 1.214 57.600 56.400 -0.022 0.000 0.834 13 E CB 0.523 30.209 29.700 -0.024 0.000 0.772 13 E HN 0.389 nan 8.360 nan 0.000 0.479 14 L N 0.926 122.136 121.223 -0.021 0.000 2.506 14 L HA 0.282 4.622 4.340 -0.000 0.000 0.247 14 L C 1.631 178.490 176.870 -0.018 0.000 1.141 14 L CA -0.396 54.433 54.840 -0.019 0.000 0.973 14 L CB 0.736 42.783 42.059 -0.020 0.000 1.319 14 L HN 0.056 nan 8.230 nan 0.000 0.455 15 R N 2.217 122.707 120.500 -0.016 0.000 2.140 15 R HA -0.170 4.170 4.340 -0.000 0.000 0.250 15 R C -0.613 175.678 176.300 -0.014 0.000 1.150 15 R CA 2.204 58.295 56.100 -0.015 0.000 0.966 15 R CB -2.523 27.769 30.300 -0.013 0.000 0.869 15 R HN 0.422 nan 8.270 nan 0.000 0.445 16 P HA -0.118 nan 4.420 nan 0.000 0.218 16 P C 1.390 178.681 177.300 -0.014 0.000 1.146 16 P CA 1.178 64.270 63.100 -0.012 0.000 0.813 16 P CB -0.068 31.625 31.700 -0.011 0.000 0.778 17 V N -0.416 119.488 119.914 -0.017 0.000 2.392 17 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 17 V C 2.275 178.357 176.094 -0.020 0.000 1.059 17 V CA 1.605 63.894 62.300 -0.020 0.000 1.051 17 V CB -1.080 30.728 31.823 -0.025 0.000 0.658 17 V HN 0.112 nan 8.190 nan 0.000 0.455 18 I N 0.817 121.376 120.570 -0.019 0.000 2.127 18 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 18 I C 2.668 178.776 176.117 -0.014 0.000 1.075 18 I CA 1.900 63.190 61.300 -0.018 0.000 1.334 18 I CB -1.112 36.879 38.000 -0.016 0.000 1.040 18 I HN 0.410 nan 8.210 nan 0.000 0.405 19 G N 1.133 109.926 108.800 -0.012 0.000 2.418 19 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 19 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 19 G C 1.729 176.623 174.900 -0.010 0.000 1.158 19 G CA 0.510 45.604 45.100 -0.010 0.000 0.771 19 G HN 0.274 nan 8.290 nan 0.000 0.545 20 L N 1.066 122.282 121.223 -0.011 0.000 2.131 20 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 20 L C 2.832 179.695 176.870 -0.012 0.000 1.092 20 L CA 1.577 56.410 54.840 -0.011 0.000 0.759 20 L CB -0.410 41.642 42.059 -0.012 0.000 0.903 20 L HN 0.425 nan 8.230 nan 0.000 0.435 21 T N -3.422 111.123 114.554 -0.014 0.000 3.163 21 T HA 0.219 4.569 4.350 -0.000 0.000 0.252 21 T C 0.920 175.612 174.700 -0.013 0.000 1.056 21 T CA -0.248 61.843 62.100 -0.015 0.000 0.947 21 T CB -0.384 68.471 68.868 -0.022 0.000 1.016 21 T HN 0.229 nan 8.240 nan 0.000 0.554 22 R N 0.430 120.923 120.500 -0.010 0.000 2.491 22 R HA 0.594 4.934 4.340 -0.000 0.000 0.283 22 R C 1.563 177.860 176.300 -0.006 0.000 1.072 22 R CA 0.097 56.192 56.100 -0.008 0.000 1.048 22 R CB -1.320 28.976 30.300 -0.007 0.000 0.983 22 R HN 1.240 nan 8.270 nan 0.000 0.450 23 G N 0.282 109.080 108.800 -0.004 0.000 2.176 23 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.253 23 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.253 23 G C 0.145 175.044 174.900 -0.002 0.000 0.979 23 G CA 0.314 45.412 45.100 -0.002 0.000 0.641 23 G HN 0.662 nan 8.290 nan 0.000 0.530 24 L N 1.858 123.079 121.223 -0.003 0.000 2.325 24 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 24 L C 1.340 178.210 176.870 0.001 0.000 1.054 24 L CA -0.350 54.489 54.840 -0.003 0.000 0.804 24 L CB 1.665 43.720 42.059 -0.007 0.000 1.200 24 L HN 0.386 nan 8.230 nan 0.000 0.436 25 S N 0.713 116.416 115.700 0.005 0.000 2.600 25 S HA 0.099 4.569 4.470 -0.000 0.000 0.265 25 S C 1.065 175.673 174.600 0.013 0.000 1.325 25 S CA -0.615 57.592 58.200 0.011 0.000 1.002 25 S CB 1.376 64.585 63.200 0.015 0.000 0.921 25 S HN 0.601 nan 8.310 nan 0.000 0.554 26 S N 1.286 117.001 115.700 0.025 0.000 2.419 26 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 26 S C 2.146 176.770 174.600 0.041 0.000 1.019 26 S CA 1.055 59.276 58.200 0.034 0.000 0.982 26 S CB -0.935 62.309 63.200 0.074 0.000 0.789 26 S HN 0.878 nan 8.310 nan 0.000 0.490 27 A N 1.862 124.708 122.820 0.044 0.000 1.898 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 27 A C 1.849 179.448 177.584 0.025 0.000 1.181 27 A CA 1.533 53.597 52.037 0.046 0.000 0.620 27 A CB -0.526 18.497 19.000 0.039 0.000 0.819 27 A HN 0.324 nan 8.150 nan 0.000 0.442 28 D N -0.109 120.299 120.400 0.013 0.000 2.178 28 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 28 D C 1.819 178.113 176.300 -0.010 0.000 0.974 28 D CA 0.859 54.861 54.000 0.003 0.000 0.841 28 D CB -0.230 40.570 40.800 0.001 0.000 0.953 28 D HN 0.517 nan 8.370 nan 0.000 0.478 29 I N 0.774 121.332 120.570 -0.019 0.000 2.394 29 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 29 I C 2.376 178.451 176.117 -0.069 0.000 1.136 29 I CA 0.818 62.090 61.300 -0.046 0.000 1.425 29 I CB -0.095 37.869 38.000 -0.060 0.000 1.079 29 I HN -0.011 nan 8.210 nan 0.000 0.425 30 E N 0.707 120.876 120.200 -0.053 0.000 2.106 30 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 30 E C 1.996 178.585 176.600 -0.018 0.000 0.984 30 E CA 1.558 57.924 56.400 -0.055 0.000 0.806 30 E CB 0.131 29.860 29.700 0.048 0.000 0.750 30 E HN 0.361 nan 8.360 nan 0.000 0.458 31 T N 1.465 116.018 114.554 -0.002 0.000 2.708 31 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 31 T C 1.868 176.563 174.700 -0.008 0.000 1.037 31 T CA 1.247 63.349 62.100 0.003 0.000 1.146 31 T CB -0.197 68.674 68.868 0.006 0.000 0.865 31 T HN 0.158 nan 8.240 nan 0.000 0.435 32 L N 0.718 121.930 121.223 -0.019 0.000 2.046 32 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 32 L C 2.933 179.785 176.870 -0.029 0.000 1.077 32 L CA 1.281 56.108 54.840 -0.022 0.000 0.747 32 L CB -1.172 40.870 42.059 -0.028 0.000 0.896 32 L HN 0.297 nan 8.230 nan 0.000 0.432 33 T N -0.083 114.442 114.554 -0.049 0.000 2.708 33 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 33 T C 2.035 176.716 174.700 -0.032 0.000 1.037 33 T CA 1.329 63.392 62.100 -0.062 0.000 1.146 33 T CB -0.284 68.512 68.868 -0.120 0.000 0.865 33 T HN 0.443 nan 8.240 nan 0.000 0.435 34 A N 2.013 124.823 122.820 -0.016 0.000 1.902 34 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 34 A C 2.168 179.759 177.584 0.011 0.000 1.181 34 A CA 1.779 53.821 52.037 0.009 0.000 0.623 34 A CB -0.902 18.111 19.000 0.022 0.000 0.818 34 A HN 0.615 nan 8.150 nan 0.000 0.443 35 N N 0.006 118.709 118.700 0.005 0.000 2.104 35 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 35 N C 1.968 177.485 175.510 0.011 0.000 1.024 35 N CA 1.040 54.094 53.050 0.008 0.000 0.853 35 N CB -0.238 38.250 38.487 0.003 0.000 1.008 35 N HN 0.508 nan 8.380 nan 0.000 0.424 36 A N 1.130 123.953 122.820 0.005 0.000 1.930 36 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 36 A C 2.098 179.703 177.584 0.036 0.000 1.175 36 A CA 0.922 52.966 52.037 0.011 0.000 0.627 36 A CB -0.489 18.505 19.000 -0.011 0.000 0.815 36 A HN 0.194 nan 8.150 nan 0.000 0.443 37 I N -1.072 119.517 120.570 0.032 0.000 2.252 37 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 37 I C 2.759 178.924 176.117 0.079 0.000 1.102 37 I CA 1.115 62.453 61.300 0.062 0.000 1.385 37 I CB -0.290 37.735 38.000 0.042 0.000 1.064 37 I HN 0.279 nan 8.210 nan 0.000 0.414 38 R N 0.130 120.657 120.500 0.046 0.000 2.096 38 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 38 R C 2.255 178.571 176.300 0.027 0.000 1.127 38 R CA 1.179 57.298 56.100 0.031 0.000 0.968 38 R CB -0.412 29.900 30.300 0.020 0.000 0.861 38 R HN 0.227 nan 8.270 nan 0.000 0.440 39 L N 0.247 121.492 121.223 0.037 0.000 2.093 39 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 39 L C 2.209 179.106 176.870 0.046 0.000 1.085 39 L CA 1.995 56.854 54.840 0.031 0.000 0.755 39 L CB -0.709 41.369 42.059 0.031 0.000 0.904 39 L HN 0.168 nan 8.230 nan 0.000 0.435 40 H N -0.095 118.964 119.070 -0.019 0.000 2.353 40 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 40 H C 2.462 177.774 175.328 -0.026 0.000 1.090 40 H CA 2.269 58.301 56.048 -0.026 0.000 1.327 40 H CB -0.098 29.650 29.762 -0.024 0.000 1.383 40 H HN 0.384 nan 8.280 nan 0.000 0.508 41 R N 0.165 120.558 120.500 -0.179 0.000 2.081 41 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 41 R C 2.516 178.720 176.300 -0.161 0.000 1.131 41 R CA 1.783 57.752 56.100 -0.218 0.000 0.960 41 R CB -0.273 29.979 30.300 -0.080 0.000 0.856 41 R HN 0.598 nan 8.270 nan 0.000 0.436 42 Q N 0.601 120.346 119.800 -0.092 0.000 2.050 42 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 42 Q C 2.143 178.100 176.000 -0.071 0.000 0.980 42 Q CA 1.675 57.442 55.803 -0.060 0.000 0.840 42 Q CB -0.097 28.624 28.738 -0.029 0.000 0.898 42 Q HN 0.484 nan 8.270 nan 0.000 0.424 43 L N 0.467 121.640 121.223 -0.084 0.000 2.141 43 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 43 L C 2.509 179.309 176.870 -0.116 0.000 1.094 43 L CA 0.409 55.203 54.840 -0.077 0.000 0.763 43 L CB -0.383 41.647 42.059 -0.048 0.000 0.908 43 L HN 0.321 nan 8.230 nan 0.000 0.437 44 L N -0.310 120.788 121.223 -0.209 0.000 2.093 44 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 44 L C 2.522 179.327 176.870 -0.109 0.000 1.085 44 L CA 1.657 56.370 54.840 -0.212 0.000 0.755 44 L CB -0.442 41.396 42.059 -0.369 0.000 0.904 44 L HN 0.131 nan 8.230 nan 0.000 0.435 45 E N -0.049 120.096 120.200 -0.092 0.000 2.072 45 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 45 E C 2.113 178.711 176.600 -0.002 0.000 0.985 45 E CA 1.061 57.437 56.400 -0.039 0.000 0.801 45 E CB -0.393 29.285 29.700 -0.037 0.000 0.750 45 E HN 0.337 nan 8.360 nan 0.000 0.452 46 K N 1.537 121.932 120.400 -0.008 0.000 2.063 46 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 46 K C 1.922 178.560 176.600 0.063 0.000 1.048 46 K CA 1.694 57.993 56.287 0.020 0.000 0.928 46 K CB -0.591 31.911 32.500 0.003 0.000 0.713 46 K HN 0.071 nan 8.250 nan 0.000 0.442 47 A N 0.550 123.402 122.820 0.054 0.000 1.898 47 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 47 A C 2.068 179.819 177.584 0.277 0.000 1.181 47 A CA 2.042 54.166 52.037 0.145 0.000 0.620 47 A CB -1.049 17.966 19.000 0.026 0.000 0.819 47 A HN 0.604 nan 8.150 nan 0.000 0.442 48 D N -0.708 119.785 120.400 0.154 0.000 2.123 48 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 48 D C 2.056 178.464 176.300 0.180 0.000 0.992 48 D CA 1.878 55.968 54.000 0.151 0.000 0.833 48 D CB -0.205 40.628 40.800 0.054 0.000 0.954 48 D HN 0.597 nan 8.370 nan 0.000 0.455 49 Q N -0.557 119.319 119.800 0.125 0.000 2.084 49 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 49 Q C 2.462 178.526 176.000 0.108 0.000 0.978 49 Q CA 1.045 56.906 55.803 0.096 0.000 0.844 49 Q CB -0.074 28.702 28.738 0.063 0.000 0.898 49 Q HN 0.409 nan 8.270 nan 0.000 0.426 50 L N -0.625 120.693 121.223 0.159 0.000 2.093 50 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 50 L C 2.232 179.143 176.870 0.069 0.000 1.085 50 L CA 0.745 55.678 54.840 0.154 0.000 0.755 50 L CB -0.376 41.847 42.059 0.273 0.000 0.904 50 L HN 0.233 nan 8.230 nan 0.000 0.435 51 F N 0.946 120.855 119.950 -0.069 0.000 2.134 51 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 51 F C 2.681 178.372 175.800 -0.183 0.000 1.097 51 F CA 1.406 59.208 58.000 -0.330 0.000 1.264 51 F CB -0.117 38.725 39.000 -0.263 0.000 1.001 51 F HN 0.050 nan 8.300 nan 0.000 0.479 52 Q N 0.300 120.106 119.800 0.011 0.000 2.152 52 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 52 Q C 2.096 177.997 176.000 -0.165 0.000 0.985 52 Q CA 1.939 57.712 55.803 -0.050 0.000 0.863 52 Q CB -1.184 27.579 28.738 0.041 0.000 0.904 52 Q HN 0.526 nan 8.270 nan 0.000 0.422 53 V N -2.573 117.252 119.914 -0.148 0.000 3.249 53 V HA 0.299 4.419 4.120 -0.000 0.000 0.338 53 V C 0.690 176.676 176.094 -0.179 0.000 1.363 53 V CA -0.237 61.983 62.300 -0.134 0.000 1.205 53 V CB -0.662 31.121 31.823 -0.067 0.000 1.164 53 V HN -0.005 nan 8.190 nan 0.000 0.458 54 L N 1.301 122.337 121.223 -0.311 0.000 2.453 54 L HA 0.449 4.789 4.340 -0.000 0.000 0.261 54 L C -1.909 174.798 176.870 -0.271 0.000 1.179 54 L CA -1.649 53.003 54.840 -0.314 0.000 0.813 54 L CB 0.790 42.547 42.059 -0.504 0.000 1.110 54 L HN 0.140 nan 8.230 nan 0.000 0.466 55 P HA -0.046 nan 4.420 nan 0.000 0.269 55 P C 0.163 177.350 177.300 -0.188 0.000 1.215 55 P CA -0.151 62.852 63.100 -0.161 0.000 0.780 55 P CB 0.543 32.169 31.700 -0.122 0.000 0.898 56 D N 1.716 122.031 120.400 -0.142 0.000 2.144 56 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 56 D C 0.950 177.181 176.300 -0.115 0.000 0.984 56 D CA 1.733 55.657 54.000 -0.127 0.000 0.834 56 D CB -0.055 40.693 40.800 -0.087 0.000 0.955 56 D HN 0.480 nan 8.370 nan 0.000 0.465 57 D N 0.209 120.548 120.400 -0.103 0.000 2.178 57 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 57 D C 2.278 178.507 176.300 -0.119 0.000 0.980 57 D CA 0.794 54.741 54.000 -0.088 0.000 0.842 57 D CB -0.705 40.053 40.800 -0.070 0.000 0.948 57 D HN 0.358 nan 8.370 nan 0.000 0.472 58 I N -0.062 120.400 120.570 -0.181 0.000 2.406 58 I HA -0.130 4.040 4.170 -0.000 0.000 0.249 58 I C 2.266 178.251 176.117 -0.220 0.000 1.122 58 I CA 0.775 61.911 61.300 -0.273 0.000 1.431 58 I CB -0.139 37.611 38.000 -0.416 0.000 1.087 58 I HN -0.045 nan 8.210 nan 0.000 0.424 59 K N 1.095 121.366 120.400 -0.215 0.000 2.097 59 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 59 K C 1.916 178.498 176.600 -0.030 0.000 1.050 59 K CA 1.362 57.557 56.287 -0.153 0.000 0.938 59 K CB -0.126 32.233 32.500 -0.235 0.000 0.718 59 K HN 0.454 nan 8.250 nan 0.000 0.442 60 I N -2.749 117.793 120.570 -0.047 0.000 3.684 60 I HA 0.210 4.380 4.170 -0.000 0.000 0.304 60 I C 0.757 176.871 176.117 -0.005 0.000 1.278 60 I CA 0.456 61.747 61.300 -0.014 0.000 1.272 60 I CB -0.211 37.776 38.000 -0.022 0.000 1.029 60 I HN 0.172 nan 8.210 nan 0.000 0.458 61 G N 2.278 111.068 108.800 -0.017 0.000 2.176 61 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 61 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 61 G C 0.654 175.551 174.900 -0.005 0.000 1.024 61 G CA 0.737 45.836 45.100 -0.001 0.000 0.755 61 G HN 0.618 nan 8.290 nan 0.000 0.507 62 T N -3.861 110.680 114.554 -0.022 0.000 3.040 62 T HA 0.671 5.021 4.350 -0.000 0.000 0.252 62 T C 1.103 175.793 174.700 -0.017 0.000 1.064 62 T CA 1.484 63.575 62.100 -0.015 0.000 1.110 62 T CB 0.666 69.522 68.868 -0.020 0.000 0.921 62 T HN 1.697 nan 8.240 nan 0.000 0.480 63 A N 0.470 123.268 122.820 -0.037 0.000 2.413 63 A HA 0.935 5.255 4.320 -0.000 0.000 0.307 63 A C -0.784 176.774 177.584 -0.044 0.000 1.087 63 A CA -0.672 51.346 52.037 -0.033 0.000 0.750 63 A CB 1.619 20.591 19.000 -0.047 0.000 1.296 63 A HN 0.954 nan 8.150 nan 0.000 0.423 64 A N 0.232 123.066 122.820 0.023 0.000 2.517 64 A HA 0.938 5.258 4.320 -0.000 0.000 0.297 64 A C 0.057 177.767 177.584 0.210 0.000 1.050 64 A CA 0.233 52.353 52.037 0.139 0.000 0.694 64 A CB 0.959 20.062 19.000 0.172 0.000 1.277 64 A HN 2.893 nan 8.150 nan 0.000 0.400 65 G N -0.055 109.001 108.800 0.426 0.000 2.479 65 G HA2 0.647 4.607 3.960 -0.000 0.000 0.686 65 G HA3 0.647 4.607 3.960 -0.000 0.000 0.686 65 G C 0.706 175.718 174.900 0.187 0.000 1.295 65 G CA 0.623 45.857 45.100 0.223 0.000 0.922 65 G HN 3.096 nan 8.290 nan 0.000 0.582 66 G N -1.062 107.806 108.800 0.113 0.000 2.650 66 G HA2 0.377 4.337 3.960 -0.000 0.000 0.686 66 G HA3 0.377 4.337 3.960 -0.000 0.000 0.686 66 G C 0.389 175.342 174.900 0.088 0.000 1.205 66 G CA 0.703 45.855 45.100 0.087 0.000 0.781 66 G HN 1.577 nan 8.290 nan 0.000 0.648 67 E N 0.225 120.461 120.200 0.059 0.000 2.048 67 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 67 E C 2.516 179.158 176.600 0.071 0.000 1.021 67 E CA 2.153 58.584 56.400 0.051 0.000 0.825 67 E CB -0.192 29.529 29.700 0.035 0.000 0.756 67 E HN 0.695 nan 8.360 nan 0.000 0.454 68 Q N -0.607 119.240 119.800 0.077 0.000 2.061 68 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 68 Q C 2.193 178.296 176.000 0.172 0.000 0.984 68 Q CA 1.761 57.619 55.803 0.092 0.000 0.846 68 Q CB -0.160 28.609 28.738 0.052 0.000 0.902 68 Q HN 0.384 nan 8.270 nan 0.000 0.421 69 H N 0.244 119.350 119.070 0.060 0.000 2.387 69 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 69 H C 1.785 177.202 175.328 0.149 0.000 1.090 69 H CA 1.648 57.762 56.048 0.110 0.000 1.332 69 H CB -0.252 29.555 29.762 0.075 0.000 1.386 69 H HN 0.257 nan 8.280 nan 0.000 0.516 70 L N 0.023 121.278 121.223 0.053 0.000 2.093 70 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 70 L C 2.570 179.443 176.870 0.005 0.000 1.085 70 L CA 1.695 56.513 54.840 -0.038 0.000 0.755 70 L CB -0.476 41.576 42.059 -0.011 0.000 0.904 70 L HN 0.418 nan 8.230 nan 0.000 0.435 71 E N -0.128 120.111 120.200 0.064 0.000 2.110 71 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 71 E C 2.190 178.846 176.600 0.095 0.000 0.988 71 E CA 1.261 57.701 56.400 0.066 0.000 0.804 71 E CB -0.103 29.644 29.700 0.079 0.000 0.745 71 E HN 0.461 nan 8.360 nan 0.000 0.458 72 Y N 1.205 121.534 120.300 0.047 0.000 2.163 72 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 72 Y C 1.932 177.862 175.900 0.050 0.000 1.136 72 Y CA 1.585 59.733 58.100 0.081 0.000 1.147 72 Y CB -0.307 38.254 38.460 0.168 0.000 0.987 72 Y HN 0.001 nan 8.280 nan 0.000 0.509 73 I N 0.461 120.939 120.570 -0.154 0.000 2.208 73 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 73 I C 2.199 178.200 176.117 -0.194 0.000 1.097 73 I CA 1.921 63.072 61.300 -0.248 0.000 1.363 73 I CB -0.437 37.447 38.000 -0.195 0.000 1.051 73 I HN 0.332 nan 8.210 nan 0.000 0.413 74 E N 0.804 120.933 120.200 -0.117 0.000 2.150 74 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 74 E C 2.326 178.870 176.600 -0.093 0.000 0.985 74 E CA 1.111 57.464 56.400 -0.079 0.000 0.814 74 E CB -0.128 29.547 29.700 -0.041 0.000 0.752 74 E HN 0.530 nan 8.360 nan 0.000 0.466 75 A N 1.216 123.961 122.820 -0.124 0.000 1.898 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 75 A C 2.145 179.621 177.584 -0.180 0.000 1.181 75 A CA 1.058 53.025 52.037 -0.117 0.000 0.620 75 A CB -0.192 18.765 19.000 -0.072 0.000 0.819 75 A HN 0.094 nan 8.150 nan 0.000 0.442 76 M N -0.441 118.976 119.600 -0.304 0.000 2.132 76 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 76 M C 2.153 178.374 176.300 -0.131 0.000 1.065 76 M CA 1.167 56.288 55.300 -0.298 0.000 1.122 76 M CB -1.145 31.235 32.600 -0.366 0.000 1.365 76 M HN 0.410 nan 8.290 nan 0.000 0.411 77 I N -0.059 120.477 120.570 -0.057 0.000 2.179 77 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 77 I C 2.503 178.628 176.117 0.013 0.000 1.088 77 I CA 1.398 62.715 61.300 0.028 0.000 1.357 77 I CB -0.477 37.519 38.000 -0.007 0.000 1.051 77 I HN 0.401 nan 8.210 nan 0.000 0.409 78 E N 0.883 121.066 120.200 -0.029 0.000 2.085 78 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 78 E C 2.335 178.923 176.600 -0.019 0.000 0.994 78 E CA 1.347 57.735 56.400 -0.020 0.000 0.801 78 E CB -0.046 29.637 29.700 -0.029 0.000 0.743 78 E HN 0.300 nan 8.360 nan 0.000 0.453 79 M N 0.478 120.036 119.600 -0.069 0.000 2.086 79 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 79 M C 1.951 178.221 176.300 -0.050 0.000 1.067 79 M CA 1.745 56.997 55.300 -0.081 0.000 1.116 79 M CB -0.752 31.729 32.600 -0.198 0.000 1.348 79 M HN 0.281 nan 8.290 nan 0.000 0.407 80 H N -0.091 118.983 119.070 0.007 0.000 2.353 80 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 80 H C 2.053 177.372 175.328 -0.015 0.000 1.090 80 H CA 1.778 57.824 56.048 -0.004 0.000 1.327 80 H CB -0.588 29.162 29.762 -0.019 0.000 1.383 80 H HN 0.504 nan 8.280 nan 0.000 0.508 81 A N 1.013 123.897 122.820 0.107 0.000 1.902 81 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 81 A C 2.354 179.953 177.584 0.025 0.000 1.181 81 A CA 1.560 53.625 52.037 0.048 0.000 0.623 81 A CB -0.423 18.594 19.000 0.028 0.000 0.818 81 A HN 0.306 nan 8.150 nan 0.000 0.443 82 Q N -1.279 118.535 119.800 0.024 0.000 2.291 82 Q HA -0.097 4.243 4.340 -0.000 0.000 0.205 82 Q C 1.824 177.818 176.000 -0.010 0.000 0.970 82 Q CA 0.938 56.749 55.803 0.014 0.000 0.876 82 Q CB -0.186 28.570 28.738 0.030 0.000 0.935 82 Q HN 0.504 nan 8.270 nan 0.000 0.455 83 M N 0.393 119.979 119.600 -0.023 0.000 2.213 83 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 83 M C 2.245 178.498 176.300 -0.079 0.000 1.062 83 M CA 1.656 56.888 55.300 -0.113 0.000 1.105 83 M CB -1.001 31.533 32.600 -0.110 0.000 1.385 83 M HN 0.242 nan 8.290 nan 0.000 0.417 84 S N -0.008 115.671 115.700 -0.035 0.000 2.399 84 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 84 S C 2.070 176.647 174.600 -0.038 0.000 1.022 84 S CA 1.130 59.310 58.200 -0.033 0.000 0.983 84 S CB -0.647 62.542 63.200 -0.018 0.000 0.803 84 S HN 0.432 nan 8.310 nan 0.000 0.480 85 A N 1.565 124.364 122.820 -0.035 0.000 1.898 85 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 85 A C 2.405 179.960 177.584 -0.048 0.000 1.181 85 A CA 1.432 53.449 52.037 -0.034 0.000 0.620 85 A CB -1.070 17.916 19.000 -0.023 0.000 0.819 85 A HN 0.429 nan 8.150 nan 0.000 0.442 86 V N 0.930 120.806 119.914 -0.063 0.000 2.261 86 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 86 V C 2.190 178.236 176.094 -0.080 0.000 1.047 86 V CA 2.435 64.687 62.300 -0.079 0.000 1.015 86 V CB -1.224 30.520 31.823 -0.131 0.000 0.642 86 V HN 0.667 nan 8.190 nan 0.000 0.446 87 N N -0.437 118.214 118.700 -0.081 0.000 2.149 87 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 87 N C 1.781 177.257 175.510 -0.057 0.000 1.019 87 N CA 1.749 54.759 53.050 -0.067 0.000 0.857 87 N CB -0.233 38.219 38.487 -0.059 0.000 0.997 87 N HN 0.470 nan 8.380 nan 0.000 0.426 88 T N 1.193 115.716 114.554 -0.052 0.000 2.737 88 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 88 T C 2.000 176.665 174.700 -0.058 0.000 1.038 88 T CA 0.717 62.789 62.100 -0.047 0.000 1.144 88 T CB -0.250 68.595 68.868 -0.039 0.000 0.866 88 T HN 0.117 nan 8.240 nan 0.000 0.434 89 L N 0.698 121.882 121.223 -0.064 0.000 2.017 89 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 89 L C 2.702 179.505 176.870 -0.112 0.000 1.073 89 L CA 0.883 55.675 54.840 -0.080 0.000 0.745 89 L CB -0.711 41.303 42.059 -0.075 0.000 0.894 89 L HN 0.117 nan 8.230 nan 0.000 0.432 90 V N 0.264 120.114 119.914 -0.107 0.000 2.332 90 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 90 V C 2.615 178.640 176.094 -0.115 0.000 1.055 90 V CA 2.080 64.303 62.300 -0.128 0.000 1.038 90 V CB -1.275 30.496 31.823 -0.088 0.000 0.651 90 V HN 0.599 nan 8.190 nan 0.000 0.450 91 G N -0.466 108.287 108.800 -0.079 0.000 2.440 91 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 91 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 91 G C 1.589 176.451 174.900 -0.064 0.000 1.154 91 G CA 1.052 46.117 45.100 -0.058 0.000 0.767 91 G HN 0.473 nan 8.290 nan 0.000 0.552 92 L N -0.537 120.640 121.223 -0.076 0.000 2.056 92 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 92 L C 2.659 179.467 176.870 -0.103 0.000 1.078 92 L CA 0.403 55.199 54.840 -0.073 0.000 0.749 92 L CB -0.356 41.663 42.059 -0.067 0.000 0.901 92 L HN 0.220 nan 8.230 nan 0.000 0.433 93 L N 0.135 121.248 121.223 -0.182 0.000 2.141 93 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 93 L C 1.569 178.261 176.870 -0.296 0.000 1.094 93 L CA 1.931 56.580 54.840 -0.320 0.000 0.763 93 L CB -0.608 41.113 42.059 -0.564 0.000 0.908 93 L HN 0.409 nan 8.230 nan 0.000 0.437 94 G N -2.220 106.472 108.800 -0.181 0.000 2.194 94 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 94 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 94 G C 0.337 175.317 174.900 0.133 0.000 0.987 94 G CA 0.230 45.334 45.100 0.006 0.000 0.635 94 G HN 0.715 nan 8.290 nan 0.000 0.520 95 F N -1.857 118.091 119.950 -0.003 0.000 2.773 95 F HA 0.766 5.293 4.527 -0.000 0.000 0.314 95 F C -0.820 174.978 175.800 -0.002 0.000 1.160 95 F CA -2.132 55.867 58.000 -0.002 0.000 0.920 95 F CB 0.803 39.802 39.000 -0.001 0.000 1.323 95 F HN 0.005 nan 8.300 nan 0.000 0.457 96 I N 3.678 124.399 120.570 0.252 0.000 2.330 96 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 96 I C -2.138 174.136 176.117 0.262 0.000 1.025 96 I CA -1.825 59.556 61.300 0.136 0.000 1.197 96 I CB 1.293 39.346 38.000 0.088 0.000 1.358 96 I HN 0.384 nan 8.210 nan 0.000 0.467 97 P HA 0.083 nan 4.420 nan 0.000 0.272 97 P C -0.831 176.549 177.300 0.134 0.000 1.223 97 P CA -0.522 62.732 63.100 0.256 0.000 0.784 97 P CB 1.177 32.993 31.700 0.193 0.000 0.923 98 K N 1.520 121.984 120.400 0.106 0.000 2.276 98 K HA 0.220 4.540 4.320 -0.000 0.000 0.285 98 K C 0.846 177.478 176.600 0.054 0.000 1.062 98 K CA -0.464 55.862 56.287 0.065 0.000 0.918 98 K CB 0.635 33.162 32.500 0.045 0.000 1.055 98 K HN 0.322 nan 8.250 nan 0.000 0.477 99 V N -0.040 119.901 119.914 0.045 0.000 3.635 99 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 99 V C 0.046 176.156 176.094 0.027 0.000 1.316 99 V CA 0.394 62.715 62.300 0.036 0.000 1.060 99 V CB 0.270 32.114 31.823 0.035 0.000 0.820 99 V HN 0.608 nan 8.190 nan 0.000 0.447 100 S N -0.849 114.866 115.700 0.025 0.000 2.556 100 S HA 0.840 5.310 4.470 -0.000 0.000 0.271 100 S C -0.828 173.782 174.600 0.017 0.000 1.135 100 S CA -0.441 57.770 58.200 0.019 0.000 0.858 100 S CB 2.103 65.313 63.200 0.016 0.000 1.114 100 S HN 0.201 nan 8.310 nan 0.000 0.468 101 V N 0.000 119.922 119.914 0.013 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 62.306 62.300 0.011 0.000 1.235 101 V CB 0.000 31.828 31.823 0.009 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556