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 3qir_1_B DATA FIRST_RESID 3 DATA SEQUENCE DCVLDVMHAI YQQNKEHFQD ECTKLLVGNI VITRYNNRTY RIDDVDWNKT DATA SEQUENCE PKDSFTMSDG KEITFLEYYS KNYGITVKEE DQPLLIHRPX XXXXXXXXXX DATA SEQUENCE XGEILLLPEL SFMTGI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.293 176.300 -0.012 0.000 2.045 3 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 3 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 4 C N 2.308 121.600 119.300 -0.014 0.000 2.648 4 C HA 0.431 4.894 4.460 0.006 0.000 0.415 4 C C 2.254 177.219 174.990 -0.043 0.000 1.366 4 C CA 0.411 59.413 59.018 -0.026 0.000 1.756 4 C CB -1.017 26.710 27.740 -0.022 0.000 2.549 4 C HN 0.710 nan 8.230 nan 0.000 0.597 5 V N 6.250 126.134 119.914 -0.050 0.000 2.324 5 V HA -0.223 3.901 4.120 0.006 0.000 0.250 5 V C 2.172 178.200 176.094 -0.110 0.000 1.060 5 V CA 2.219 64.482 62.300 -0.063 0.000 1.042 5 V CB -0.922 30.870 31.823 -0.052 0.000 0.650 5 V HN 0.929 nan 8.190 nan 0.000 0.450 6 L N 0.282 121.414 121.223 -0.151 0.000 2.083 6 L HA -0.155 4.189 4.340 0.006 0.000 0.209 6 L C 2.096 178.709 176.870 -0.428 0.000 1.083 6 L CA 1.998 56.652 54.840 -0.311 0.000 0.752 6 L CB -0.886 41.002 42.059 -0.284 0.000 0.899 6 L HN 0.318 nan 8.230 nan 0.000 0.433 7 D N -0.997 119.292 120.400 -0.185 0.000 2.117 7 D HA -0.148 4.495 4.640 0.006 0.000 0.197 7 D C 2.338 178.629 176.300 -0.014 0.000 0.987 7 D CA 1.546 55.519 54.000 -0.045 0.000 0.829 7 D CB -0.228 40.582 40.800 0.016 0.000 0.961 7 D HN 0.257 nan 8.370 nan 0.000 0.460 8 V N 1.076 120.967 119.914 -0.038 0.000 2.295 8 V HA -0.254 3.870 4.120 0.006 0.000 0.246 8 V C 2.566 178.657 176.094 -0.005 0.000 1.049 8 V CA 1.393 63.686 62.300 -0.012 0.000 1.024 8 V CB -0.420 31.391 31.823 -0.020 0.000 0.648 8 V HN 0.201 nan 8.190 nan 0.000 0.447 9 M N -1.109 118.457 119.600 -0.056 0.000 2.117 9 M HA -0.174 4.310 4.480 0.006 0.000 0.262 9 M C 2.335 178.676 176.300 0.068 0.000 1.065 9 M CA 1.715 56.995 55.300 -0.034 0.000 1.114 9 M CB -0.660 31.872 32.600 -0.114 0.000 1.361 9 M HN 0.406 nan 8.290 nan 0.000 0.408 10 H N -0.065 119.030 119.070 0.042 0.000 2.353 10 H HA -0.035 4.524 4.556 0.005 0.000 0.300 10 H C 2.224 177.620 175.328 0.114 0.000 1.090 10 H CA 1.784 57.871 56.048 0.065 0.000 1.327 10 H CB -0.637 29.137 29.762 0.021 0.000 1.383 10 H HN 0.404 nan 8.280 nan 0.000 0.508 11 A N 0.566 123.500 122.820 0.190 0.000 1.898 11 A HA -0.117 4.206 4.320 0.006 0.000 0.216 11 A C 2.919 180.561 177.584 0.097 0.000 1.181 11 A CA 1.718 53.826 52.037 0.119 0.000 0.620 11 A CB -0.790 18.255 19.000 0.074 0.000 0.819 11 A HN 0.236 nan 8.150 nan 0.000 0.442 12 I N -1.632 118.994 120.570 0.092 0.000 2.315 12 I HA -0.200 3.973 4.170 0.006 0.000 0.248 12 I C 2.410 178.573 176.117 0.078 0.000 1.117 12 I CA 1.326 62.663 61.300 0.062 0.000 1.404 12 I CB -1.835 36.191 38.000 0.044 0.000 1.071 12 I HN 0.682 nan 8.210 nan 0.000 0.419 13 Y N 1.476 121.796 120.300 0.033 0.000 2.128 13 Y HA -0.324 4.228 4.550 0.002 0.000 0.284 13 Y C 2.915 178.827 175.900 0.021 0.000 1.154 13 Y CA 2.478 60.597 58.100 0.031 0.000 1.149 13 Y CB -0.771 37.729 38.460 0.067 0.000 0.976 13 Y HN 0.173 nan 8.280 nan 0.000 0.505 14 Q N -0.505 119.347 119.800 0.087 0.000 2.096 14 Q HA -0.251 4.093 4.340 0.006 0.000 0.204 14 Q C 2.485 178.446 176.000 -0.065 0.000 0.982 14 Q CA 1.929 57.738 55.803 0.009 0.000 0.850 14 Q CB -0.739 28.049 28.738 0.084 0.000 0.901 14 Q HN 0.736 nan 8.270 nan 0.000 0.422 15 Q N -0.050 119.729 119.800 -0.035 0.000 2.119 15 Q HA -0.063 4.281 4.340 0.006 0.000 0.201 15 Q C 2.003 177.975 176.000 -0.047 0.000 0.972 15 Q CA 1.638 57.423 55.803 -0.031 0.000 0.847 15 Q CB -0.515 28.216 28.738 -0.011 0.000 0.903 15 Q HN 0.739 nan 8.270 nan 0.000 0.433 16 N N -0.287 118.352 118.700 -0.101 0.000 2.270 16 N HA -0.085 4.658 4.740 0.006 0.000 0.181 16 N C 1.860 177.301 175.510 -0.115 0.000 1.016 16 N CA 1.164 54.149 53.050 -0.108 0.000 0.870 16 N CB -0.160 38.234 38.487 -0.155 0.000 0.979 16 N HN 0.373 nan 8.380 nan 0.000 0.431 17 K N 1.591 121.832 120.400 -0.265 0.000 2.025 17 K HA -0.161 4.162 4.320 0.006 0.000 0.207 17 K C 2.212 178.733 176.600 -0.132 0.000 1.049 17 K CA 1.701 57.847 56.287 -0.234 0.000 0.933 17 K CB -0.010 32.266 32.500 -0.374 0.000 0.714 17 K HN 0.154 nan 8.250 nan 0.000 0.438 18 E N 0.959 121.073 120.200 -0.143 0.000 2.077 18 E HA -0.254 4.099 4.350 0.006 0.000 0.193 18 E C 1.863 178.368 176.600 -0.159 0.000 0.989 18 E CA 1.642 57.941 56.400 -0.168 0.000 0.800 18 E CB -1.102 28.537 29.700 -0.101 0.000 0.746 18 E HN 0.542 nan 8.360 nan 0.000 0.452 19 H N -1.010 117.983 119.070 -0.128 0.000 2.353 19 H HA -0.102 4.457 4.556 0.005 0.000 0.300 19 H C 2.188 177.462 175.328 -0.090 0.000 1.090 19 H CA 2.043 58.036 56.048 -0.092 0.000 1.327 19 H CB -0.403 29.326 29.762 -0.055 0.000 1.383 19 H HN 0.470 nan 8.280 nan 0.000 0.508 20 F N 1.842 121.714 119.950 -0.129 0.000 2.102 20 F HA -0.187 4.347 4.527 0.011 0.000 0.298 20 F C 2.595 178.204 175.800 -0.317 0.000 1.105 20 F CA 1.744 59.642 58.000 -0.170 0.000 1.239 20 F CB -0.554 38.342 39.000 -0.174 0.000 0.991 20 F HN 0.153 nan 8.300 nan 0.000 0.474 21 Q N 0.004 119.208 119.800 -0.994 0.000 2.084 21 Q HA -0.196 4.147 4.340 0.006 0.000 0.202 21 Q C 1.841 177.459 176.000 -0.636 0.000 0.978 21 Q CA 1.726 56.672 55.803 -1.428 0.000 0.844 21 Q CB -0.342 27.360 28.738 -1.727 0.000 0.898 21 Q HN 0.438 nan 8.270 nan 0.000 0.426 22 D N 0.512 120.646 120.400 -0.443 0.000 2.144 22 D HA -0.150 4.494 4.640 0.006 0.000 0.200 22 D C 1.550 177.704 176.300 -0.244 0.000 0.978 22 D CA 0.888 54.728 54.000 -0.267 0.000 0.833 22 D CB -0.097 40.552 40.800 -0.252 0.000 0.961 22 D HN 0.287 nan 8.370 nan 0.000 0.470 23 E N -0.290 119.711 120.200 -0.331 0.000 2.110 23 E HA -0.143 4.211 4.350 0.006 0.000 0.193 23 E C 1.842 178.367 176.600 -0.126 0.000 0.988 23 E CA 0.819 57.081 56.400 -0.231 0.000 0.804 23 E CB 0.124 29.701 29.700 -0.205 0.000 0.745 23 E HN 0.211 nan 8.360 nan 0.000 0.458 24 C N -0.108 119.103 119.300 -0.149 0.000 2.466 24 C HA -0.045 4.419 4.460 0.006 0.000 0.278 24 C C 2.750 177.755 174.990 0.024 0.000 1.288 24 C CA 1.122 60.120 59.018 -0.033 0.000 1.722 24 C CB -0.901 26.844 27.740 0.009 0.000 2.017 24 C HN 0.530 nan 8.230 nan 0.000 0.488 25 T N 0.371 114.966 114.554 0.070 0.000 2.708 25 T HA -0.190 4.164 4.350 0.006 0.000 0.266 25 T C 2.083 176.786 174.700 0.004 0.000 1.037 25 T CA 1.738 63.879 62.100 0.067 0.000 1.146 25 T CB -0.271 68.689 68.868 0.152 0.000 0.865 25 T HN 0.519 nan 8.240 nan 0.000 0.435 26 K N 0.852 121.238 120.400 -0.024 0.000 2.032 26 K HA -0.001 4.322 4.320 0.006 0.000 0.209 26 K C 2.345 178.934 176.600 -0.019 0.000 1.048 26 K CA 1.091 57.360 56.287 -0.029 0.000 0.927 26 K CB -0.993 31.476 32.500 -0.050 0.000 0.712 26 K HN 0.442 nan 8.250 nan 0.000 0.441 27 L N -0.215 120.996 121.223 -0.019 0.000 2.083 27 L HA 0.045 4.388 4.340 0.006 0.000 0.209 27 L C 2.222 179.087 176.870 -0.009 0.000 1.083 27 L CA 1.710 56.544 54.840 -0.010 0.000 0.752 27 L CB -0.097 41.959 42.059 -0.004 0.000 0.899 27 L HN 0.223 nan 8.230 nan 0.000 0.433 28 L N -1.679 119.535 121.223 -0.014 0.000 2.253 28 L HA 0.093 4.436 4.340 0.006 0.000 0.205 28 L C 0.589 177.449 176.870 -0.017 0.000 1.078 28 L CA -0.239 54.588 54.840 -0.022 0.000 0.805 28 L CB 0.229 42.261 42.059 -0.045 0.000 0.963 28 L HN -0.173 nan 8.230 nan 0.000 0.459 29 V N 1.287 121.192 119.914 -0.014 0.000 2.540 29 V HA 0.177 4.300 4.120 0.006 0.000 0.297 29 V C 1.291 177.386 176.094 0.001 0.000 1.024 29 V CA 1.256 63.551 62.300 -0.007 0.000 1.105 29 V CB 0.088 31.906 31.823 -0.008 0.000 0.938 29 V HN 0.646 nan 8.190 nan 0.000 0.482 30 G N 3.948 112.755 108.800 0.012 0.000 2.195 30 G HA2 -0.219 3.744 3.960 0.006 0.000 0.246 30 G HA3 -0.219 3.744 3.960 0.006 0.000 0.246 30 G C 0.235 175.146 174.900 0.018 0.000 0.984 30 G CA 0.002 45.112 45.100 0.017 0.000 0.633 30 G HN 0.602 nan 8.290 nan 0.000 0.525 31 N N 0.100 118.808 118.700 0.014 0.000 2.493 31 N HA 0.568 5.311 4.740 0.006 0.000 0.275 31 N C -0.101 175.420 175.510 0.018 0.000 1.186 31 N CA -0.091 52.965 53.050 0.012 0.000 0.978 31 N CB 1.211 39.701 38.487 0.005 0.000 1.184 31 N HN 0.238 nan 8.380 nan 0.000 0.487 32 I N 1.632 122.209 120.570 0.012 0.000 2.339 32 I HA 0.211 4.385 4.170 0.006 0.000 0.290 32 I C 0.321 176.445 176.117 0.011 0.000 0.994 32 I CA -0.841 60.463 61.300 0.007 0.000 1.191 32 I CB 1.423 39.417 38.000 -0.010 0.000 1.343 32 I HN 0.178 nan 8.210 nan 0.000 0.458 33 V N 3.651 123.579 119.914 0.023 0.000 2.994 33 V HA 0.859 4.982 4.120 0.006 0.000 0.318 33 V C 0.002 176.126 176.094 0.050 0.000 1.085 33 V CA -0.751 61.576 62.300 0.045 0.000 0.998 33 V CB 1.687 33.533 31.823 0.039 0.000 1.063 33 V HN 0.524 nan 8.190 nan 0.000 0.447 34 I N 1.218 121.841 120.570 0.088 0.000 2.465 34 I HA 0.843 5.017 4.170 0.006 0.000 0.291 34 I C 0.415 176.616 176.117 0.140 0.000 1.014 34 I CA -0.205 61.130 61.300 0.058 0.000 1.093 34 I CB 1.592 39.603 38.000 0.019 0.000 1.267 34 I HN 1.011 nan 8.210 nan 0.000 0.431 35 T N 1.589 116.167 114.554 0.039 0.000 2.762 35 T HA 0.419 4.773 4.350 0.006 0.000 0.303 35 T C 0.846 175.439 174.700 -0.178 0.000 0.977 35 T CA -0.512 61.571 62.100 -0.029 0.000 0.961 35 T CB 0.270 69.001 68.868 -0.228 0.000 0.944 35 T HN 0.739 nan 8.240 nan 0.000 0.481 36 R N 1.415 121.914 120.500 -0.001 0.000 2.280 36 R HA -0.023 4.320 4.340 0.006 0.000 0.207 36 R C 1.470 177.727 176.300 -0.072 0.000 1.043 36 R CA 0.896 56.931 56.100 -0.108 0.000 1.006 36 R CB -0.508 29.640 30.300 -0.252 0.000 0.885 36 R HN 0.921 nan 8.270 nan 0.000 0.467 37 Y N 1.269 121.552 120.300 -0.028 0.000 2.352 37 Y HA -0.056 4.497 4.550 0.005 0.000 0.292 37 Y C 1.299 177.160 175.900 -0.066 0.000 1.136 37 Y CA 1.141 59.199 58.100 -0.071 0.000 1.227 37 Y CB -0.337 38.026 38.460 -0.162 0.000 0.991 37 Y HN 0.052 nan 8.280 nan 0.000 0.545 38 N N -1.878 116.567 118.700 -0.425 0.000 2.143 38 N HA 0.035 4.778 4.740 0.006 0.000 0.222 38 N C -0.659 174.742 175.510 -0.181 0.000 1.264 38 N CA 0.115 53.034 53.050 -0.218 0.000 0.897 38 N CB -0.554 37.807 38.487 -0.211 0.000 1.092 38 N HN 0.157 nan 8.380 nan 0.000 0.516 39 N N 1.106 119.679 118.700 -0.212 0.000 2.714 39 N HA -0.162 4.581 4.740 0.006 0.000 0.253 39 N C -1.257 174.148 175.510 -0.176 0.000 1.024 39 N CA 0.519 53.472 53.050 -0.161 0.000 0.726 39 N CB -0.611 37.809 38.487 -0.112 0.000 0.908 39 N HN 0.397 nan 8.380 nan 0.000 0.542 40 R N -0.015 120.354 120.500 -0.219 0.000 2.514 40 R HA 0.491 4.835 4.340 0.006 0.000 0.301 40 R C 0.275 176.327 176.300 -0.413 0.000 0.962 40 R CA -0.427 55.483 56.100 -0.317 0.000 0.882 40 R CB 1.125 31.272 30.300 -0.256 0.000 1.143 40 R HN 0.266 nan 8.270 nan 0.000 0.452 41 T N 0.093 114.319 114.554 -0.547 0.000 2.829 41 T HA 0.684 5.038 4.350 0.006 0.000 0.282 41 T C -0.484 173.768 174.700 -0.747 0.000 0.990 41 T CA -0.561 61.272 62.100 -0.445 0.000 1.028 41 T CB 0.778 69.495 68.868 -0.251 0.000 0.951 41 T HN 0.407 nan 8.240 nan 0.000 0.460 42 Y N 0.050 120.224 120.300 -0.211 0.000 2.470 42 Y HA 0.485 5.039 4.550 0.005 0.000 0.341 42 Y C 0.243 176.008 175.900 -0.225 0.000 1.021 42 Y CA -1.328 56.537 58.100 -0.391 0.000 1.025 42 Y CB 1.923 40.088 38.460 -0.492 0.000 1.266 42 Y HN 0.679 nan 8.280 nan 0.000 0.448 43 R N 2.607 123.103 120.500 -0.006 0.000 2.298 43 R HA 0.531 4.875 4.340 0.006 0.000 0.310 43 R C -1.130 175.287 176.300 0.196 0.000 1.068 43 R CA -0.248 55.917 56.100 0.109 0.000 0.957 43 R CB 0.491 30.873 30.300 0.137 0.000 1.003 43 R HN 0.594 nan 8.270 nan 0.000 0.454 44 I N 4.413 125.041 120.570 0.098 0.000 2.416 44 I HA 0.030 4.204 4.170 0.006 0.000 0.288 44 I C 0.670 176.818 176.117 0.051 0.000 1.051 44 I CA -0.208 61.130 61.300 0.064 0.000 1.375 44 I CB 1.049 39.049 38.000 -0.001 0.000 1.407 44 I HN 0.785 nan 8.210 nan 0.000 0.516 45 D N 2.078 122.500 120.400 0.037 0.000 2.417 45 D HA 0.214 4.858 4.640 0.006 0.000 0.207 45 D C 0.186 176.471 176.300 -0.025 0.000 1.075 45 D CA 0.460 54.462 54.000 0.003 0.000 0.851 45 D CB 0.771 41.560 40.800 -0.019 0.000 0.976 45 D HN 0.598 nan 8.370 nan 0.000 0.505 46 D N -1.021 119.352 120.400 -0.046 0.000 2.807 46 D HA 0.118 4.761 4.640 0.006 0.000 0.279 46 D C -1.587 174.632 176.300 -0.135 0.000 1.247 46 D CA -0.385 53.575 54.000 -0.068 0.000 0.749 46 D CB 2.018 42.784 40.800 -0.057 0.000 1.264 46 D HN -0.335 nan 8.370 nan 0.000 0.421 47 V N 1.693 121.494 119.914 -0.189 0.000 2.444 47 V HA 0.341 4.465 4.120 0.006 0.000 0.294 47 V C -0.586 175.243 176.094 -0.443 0.000 1.022 47 V CA -0.770 61.278 62.300 -0.420 0.000 0.850 47 V CB 1.710 33.144 31.823 -0.648 0.000 0.992 47 V HN 0.433 nan 8.190 nan 0.000 0.426 48 D N 3.343 123.501 120.400 -0.404 0.000 2.380 48 D HA 0.219 4.862 4.640 0.006 0.000 0.230 48 D C 0.274 176.403 176.300 -0.286 0.000 1.154 48 D CA -0.227 53.629 54.000 -0.239 0.000 0.859 48 D CB 0.888 41.601 40.800 -0.144 0.000 1.045 48 D HN 0.573 nan 8.370 nan 0.000 0.495 49 W N 2.336 123.606 121.300 -0.050 0.000 2.905 49 W HA 0.063 4.724 4.660 0.002 0.000 0.251 49 W C 1.478 177.992 176.519 -0.009 0.000 1.305 49 W CA -0.431 56.892 57.345 -0.036 0.000 1.465 49 W CB 0.267 29.701 29.460 -0.043 0.000 1.122 49 W HN 0.330 nan 8.180 nan 0.000 0.659 50 N N -0.064 118.740 118.700 0.173 0.000 2.336 50 N HA 0.008 4.752 4.740 0.006 0.000 0.189 50 N C -0.103 175.455 175.510 0.080 0.000 1.113 50 N CA 0.386 53.508 53.050 0.120 0.000 0.858 50 N CB 0.184 38.728 38.487 0.095 0.000 0.970 50 N HN -0.151 nan 8.380 nan 0.000 0.471 51 K N -0.325 120.098 120.400 0.038 0.000 2.267 51 K HA 0.598 4.922 4.320 0.006 0.000 0.246 51 K C -0.200 176.387 176.600 -0.023 0.000 0.954 51 K CA -0.644 55.655 56.287 0.019 0.000 0.824 51 K CB 2.629 35.126 32.500 -0.005 0.000 1.167 51 K HN -0.006 nan 8.250 nan 0.000 0.431 52 T N 0.929 115.486 114.554 0.004 0.000 2.883 52 T HA 0.419 4.773 4.350 0.006 0.000 0.301 52 T C -2.232 172.478 174.700 0.017 0.000 1.158 52 T CA -1.971 60.124 62.100 -0.008 0.000 1.007 52 T CB 1.657 70.559 68.868 0.056 0.000 1.186 52 T HN 0.276 nan 8.240 nan 0.000 0.499 53 P HA 0.031 nan 4.420 nan 0.000 0.223 53 P C 0.829 178.326 177.300 0.328 0.000 1.144 53 P CA 0.958 64.159 63.100 0.168 0.000 0.783 53 P CB 0.115 31.876 31.700 0.102 0.000 0.771 54 K N -0.988 119.537 120.400 0.210 0.000 2.211 54 K HA -0.037 4.287 4.320 0.006 0.000 0.203 54 K C 0.651 177.372 176.600 0.202 0.000 1.050 54 K CA 0.589 56.980 56.287 0.174 0.000 0.945 54 K CB -0.316 32.252 32.500 0.114 0.000 0.732 54 K HN 0.256 nan 8.250 nan 0.000 0.451 55 D N 0.556 121.127 120.400 0.285 0.000 2.360 55 D HA 0.150 4.794 4.640 0.006 0.000 0.242 55 D C 0.169 176.623 176.300 0.257 0.000 1.184 55 D CA 0.352 54.520 54.000 0.280 0.000 0.930 55 D CB 0.932 41.920 40.800 0.313 0.000 1.161 55 D HN 0.158 nan 8.370 nan 0.000 0.447 56 S N -0.143 115.612 115.700 0.092 0.000 2.593 56 S HA 0.689 5.163 4.470 0.006 0.000 0.297 56 S C -0.411 174.127 174.600 -0.103 0.000 1.112 56 S CA -0.803 57.325 58.200 -0.120 0.000 1.043 56 S CB 0.635 63.760 63.200 -0.125 0.000 1.054 56 S HN 0.382 nan 8.310 nan 0.000 0.516 57 F N -0.388 119.320 119.950 -0.404 0.000 2.563 57 F HA 0.772 5.302 4.527 0.005 0.000 0.316 57 F C -0.194 175.476 175.800 -0.216 0.000 1.076 57 F CA -0.901 56.915 58.000 -0.307 0.000 0.921 57 F CB 1.075 39.815 39.000 -0.433 0.000 1.209 57 F HN 0.293 nan 8.300 nan 0.000 0.462 58 T N 4.611 119.167 114.554 0.004 0.000 2.806 58 T HA 0.411 4.764 4.350 0.006 0.000 0.290 58 T C 0.321 175.025 174.700 0.006 0.000 0.966 58 T CA -0.498 61.566 62.100 -0.060 0.000 1.060 58 T CB 0.843 69.702 68.868 -0.016 0.000 0.927 58 T HN 0.537 nan 8.240 nan 0.000 0.485 59 M N 1.479 121.036 119.600 -0.071 0.000 2.154 59 M HA 0.211 4.695 4.480 0.006 0.000 0.251 59 M C 2.298 178.600 176.300 0.005 0.000 1.200 59 M CA -0.626 54.669 55.300 -0.007 0.000 0.967 59 M CB 0.380 32.948 32.600 -0.053 0.000 1.362 59 M HN 0.805 nan 8.290 nan 0.000 0.522 60 S N 0.679 116.388 115.700 0.015 0.000 2.359 60 S HA -0.212 4.261 4.470 0.006 0.000 0.223 60 S C 1.222 175.822 174.600 0.000 0.000 1.039 60 S CA 2.000 60.207 58.200 0.012 0.000 1.042 60 S CB -0.763 62.447 63.200 0.016 0.000 0.915 60 S HN 0.824 nan 8.310 nan 0.000 0.439 61 D N 0.395 120.790 120.400 -0.009 0.000 2.277 61 D HA 0.194 4.837 4.640 0.006 0.000 0.208 61 D C 1.554 177.843 176.300 -0.020 0.000 0.962 61 D CA 1.135 55.127 54.000 -0.013 0.000 0.865 61 D CB -0.669 40.122 40.800 -0.016 0.000 0.939 61 D HN 0.789 nan 8.370 nan 0.000 0.510 62 G N 0.117 108.900 108.800 -0.029 0.000 2.425 62 G HA2 -0.212 3.752 3.960 0.006 0.000 0.177 62 G HA3 -0.212 3.752 3.960 0.006 0.000 0.177 62 G C 0.093 174.956 174.900 -0.062 0.000 0.999 62 G CA -0.096 44.982 45.100 -0.037 0.000 0.723 62 G HN 0.458 nan 8.290 nan 0.000 0.491 63 K N 1.506 121.862 120.400 -0.074 0.000 2.484 63 K HA 0.250 4.574 4.320 0.006 0.000 0.280 63 K C -0.153 176.345 176.600 -0.170 0.000 1.013 63 K CA 0.331 56.556 56.287 -0.104 0.000 1.029 63 K CB 0.213 32.655 32.500 -0.095 0.000 0.902 63 K HN 0.389 nan 8.250 nan 0.000 0.481 64 E N 3.938 124.028 120.200 -0.183 0.000 2.231 64 E HA 0.343 4.696 4.350 0.006 0.000 0.277 64 E C -0.676 175.729 176.600 -0.325 0.000 0.999 64 E CA -0.628 55.614 56.400 -0.264 0.000 0.827 64 E CB 1.692 31.286 29.700 -0.176 0.000 1.101 64 E HN 0.490 nan 8.360 nan 0.000 0.393 65 I N 1.529 121.776 120.570 -0.538 0.000 2.722 65 I HA 0.195 4.368 4.170 0.006 0.000 0.295 65 I C -0.155 175.648 176.117 -0.523 0.000 1.161 65 I CA -0.473 60.533 61.300 -0.491 0.000 1.032 65 I CB 2.080 39.773 38.000 -0.511 0.000 1.244 65 I HN 0.584 nan 8.210 nan 0.000 0.421 66 T N 2.358 116.777 114.554 -0.225 0.000 2.868 66 T HA 0.254 4.608 4.350 0.006 0.000 0.292 66 T C 0.902 175.622 174.700 0.033 0.000 1.028 66 T CA -0.034 62.014 62.100 -0.087 0.000 1.059 66 T CB 0.633 69.534 68.868 0.055 0.000 0.991 66 T HN 0.429 nan 8.240 nan 0.000 0.531 67 F N 0.403 120.527 119.950 0.289 0.000 2.216 67 F HA 0.055 4.586 4.527 0.007 0.000 0.300 67 F C 2.263 178.338 175.800 0.459 0.000 1.085 67 F CA 0.834 59.102 58.000 0.448 0.000 1.326 67 F CB -0.720 38.514 39.000 0.391 0.000 1.027 67 F HN 0.423 nan 8.300 nan 0.000 0.497 68 L N -0.081 121.410 121.223 0.446 0.000 1.989 68 L HA -0.238 4.106 4.340 0.006 0.000 0.211 68 L C 2.355 179.374 176.870 0.248 0.000 1.071 68 L CA 1.693 56.715 54.840 0.304 0.000 0.749 68 L CB -0.794 41.379 42.059 0.190 0.000 0.890 68 L HN 0.166 nan 8.230 nan 0.000 0.431 69 E N -0.916 119.389 120.200 0.174 0.000 2.110 69 E HA -0.260 4.093 4.350 0.006 0.000 0.193 69 E C 2.037 178.694 176.600 0.095 0.000 0.988 69 E CA 1.352 57.808 56.400 0.094 0.000 0.804 69 E CB -0.233 29.483 29.700 0.028 0.000 0.745 69 E HN 0.418 nan 8.360 nan 0.000 0.458 70 Y N 0.376 120.691 120.300 0.026 0.000 2.097 70 Y HA -0.309 4.243 4.550 0.005 0.000 0.282 70 Y C 1.804 177.643 175.900 -0.102 0.000 1.152 70 Y CA 1.741 59.812 58.100 -0.049 0.000 1.136 70 Y CB -0.385 38.092 38.460 0.028 0.000 0.975 70 Y HN 0.034 nan 8.280 nan 0.000 0.498 71 Y N -0.582 119.816 120.300 0.164 0.000 2.314 71 Y HA -0.082 4.473 4.550 0.009 0.000 0.293 71 Y C 2.929 178.835 175.900 0.010 0.000 1.129 71 Y CA 1.349 59.506 58.100 0.094 0.000 1.201 71 Y CB -0.766 37.778 38.460 0.140 0.000 0.999 71 Y HN 0.297 nan 8.280 nan 0.000 0.541 72 S N 0.802 116.579 115.700 0.130 0.000 2.355 72 S HA -0.171 4.303 4.470 0.006 0.000 0.222 72 S C 2.185 176.766 174.600 -0.030 0.000 1.031 72 S CA 2.080 60.315 58.200 0.058 0.000 0.993 72 S CB -0.757 62.479 63.200 0.061 0.000 0.859 72 S HN 0.363 nan 8.310 nan 0.000 0.453 73 K N 0.981 121.326 120.400 -0.091 0.000 2.103 73 K HA 0.013 4.337 4.320 0.006 0.000 0.204 73 K C 1.822 178.271 176.600 -0.252 0.000 1.052 73 K CA 1.699 57.900 56.287 -0.143 0.000 0.945 73 K CB -0.982 31.439 32.500 -0.132 0.000 0.722 73 K HN 0.665 nan 8.250 nan 0.000 0.443 74 N N -1.544 116.881 118.700 -0.458 0.000 2.402 74 N HA 0.125 4.869 4.740 0.006 0.000 0.174 74 N C 0.951 176.001 175.510 -0.767 0.000 1.027 74 N CA 1.055 53.655 53.050 -0.749 0.000 0.891 74 N CB 0.232 37.932 38.487 -1.311 0.000 1.016 74 N HN 0.602 nan 8.380 nan 0.000 0.439 75 Y N -1.956 118.263 120.300 -0.135 0.000 2.499 75 Y HA 0.364 4.918 4.550 0.006 0.000 0.253 75 Y C 1.331 177.220 175.900 -0.019 0.000 1.105 75 Y CA -0.174 57.897 58.100 -0.049 0.000 1.240 75 Y CB 1.021 39.446 38.460 -0.059 0.000 1.289 75 Y HN -0.035 nan 8.280 nan 0.000 0.534 76 G N 1.680 110.528 108.800 0.079 0.000 2.160 76 G HA2 -0.302 3.661 3.960 0.006 0.000 0.251 76 G HA3 -0.302 3.661 3.960 0.006 0.000 0.251 76 G C -0.123 174.825 174.900 0.080 0.000 1.008 76 G CA 0.135 45.272 45.100 0.063 0.000 0.724 76 G HN 0.327 nan 8.290 nan 0.000 0.514 77 I N 1.403 122.039 120.570 0.110 0.000 2.331 77 I HA 0.321 4.494 4.170 0.006 0.000 0.292 77 I C 0.370 176.536 176.117 0.082 0.000 0.998 77 I CA -0.375 60.974 61.300 0.081 0.000 1.267 77 I CB 1.581 39.605 38.000 0.041 0.000 1.386 77 I HN -0.006 nan 8.210 nan 0.000 0.476 78 T N 6.033 120.619 114.554 0.053 0.000 2.738 78 T HA 0.260 4.613 4.350 0.006 0.000 0.298 78 T C 0.062 174.780 174.700 0.031 0.000 0.962 78 T CA -0.442 61.688 62.100 0.051 0.000 0.972 78 T CB 0.925 69.817 68.868 0.041 0.000 0.928 78 T HN 0.186 nan 8.240 nan 0.000 0.474 79 V N 4.290 124.227 119.914 0.038 0.000 2.415 79 V HA 0.297 4.421 4.120 0.006 0.000 0.267 79 V C 1.556 177.659 176.094 0.015 0.000 1.042 79 V CA 0.169 62.471 62.300 0.003 0.000 1.000 79 V CB -0.117 31.713 31.823 0.012 0.000 1.015 79 V HN 1.075 nan 8.190 nan 0.000 0.478 80 K N 3.964 124.365 120.400 0.001 0.000 2.044 80 K HA 0.134 4.458 4.320 0.006 0.000 0.204 80 K C 1.195 177.801 176.600 0.010 0.000 1.049 80 K CA 1.321 57.614 56.287 0.009 0.000 0.945 80 K CB -0.503 32.001 32.500 0.007 0.000 0.724 80 K HN 0.904 nan 8.250 nan 0.000 0.440 81 E N 2.009 122.209 120.200 -0.001 0.000 1.963 81 E HA 0.316 4.670 4.350 0.006 0.000 0.274 81 E C 0.212 176.818 176.600 0.010 0.000 1.061 81 E CA -0.281 56.122 56.400 0.005 0.000 0.847 81 E CB -0.122 29.576 29.700 -0.002 0.000 1.083 81 E HN 0.673 nan 8.360 nan 0.000 0.402 82 E N 0.758 120.974 120.200 0.028 0.000 2.502 82 E HA 0.057 4.410 4.350 0.006 0.000 0.194 82 E C 1.125 177.752 176.600 0.045 0.000 1.062 82 E CA 0.806 57.231 56.400 0.042 0.000 0.867 82 E CB 0.535 30.267 29.700 0.053 0.000 0.888 82 E HN 0.750 nan 8.360 nan 0.000 0.510 83 D N 1.383 121.809 120.400 0.044 0.000 2.433 83 D HA -0.007 4.636 4.640 0.006 0.000 0.211 83 D C 0.654 176.999 176.300 0.074 0.000 1.114 83 D CA -0.352 53.686 54.000 0.064 0.000 0.837 83 D CB -0.021 40.823 40.800 0.072 0.000 0.984 83 D HN 0.170 nan 8.370 nan 0.000 0.505 84 Q N 0.468 120.288 119.800 0.033 0.000 2.421 84 Q HA 0.379 4.723 4.340 0.006 0.000 0.255 84 Q C -2.377 173.587 176.000 -0.060 0.000 1.013 84 Q CA -1.222 54.586 55.803 0.008 0.000 0.895 84 Q CB 0.858 29.566 28.738 -0.049 0.000 1.271 84 Q HN 0.160 nan 8.270 nan 0.000 0.460 85 P HA 0.243 nan 4.420 nan 0.000 0.302 85 P C -0.761 176.312 177.300 -0.378 0.000 1.307 85 P CA -0.512 62.397 63.100 -0.318 0.000 0.754 85 P CB 0.806 32.043 31.700 -0.772 0.000 1.298 86 L N -0.428 120.543 121.223 -0.420 0.000 2.346 86 L HA 0.470 4.814 4.340 0.006 0.000 0.274 86 L C 0.161 176.808 176.870 -0.372 0.000 1.007 86 L CA -1.062 53.541 54.840 -0.395 0.000 0.818 86 L CB 1.349 43.160 42.059 -0.414 0.000 1.284 86 L HN 0.176 nan 8.230 nan 0.000 0.424 87 L N 3.244 124.285 121.223 -0.303 0.000 2.292 87 L HA 0.463 4.806 4.340 0.006 0.000 0.284 87 L C -0.252 176.507 176.870 -0.185 0.000 1.065 87 L CA -0.522 54.173 54.840 -0.241 0.000 0.806 87 L CB 1.508 43.452 42.059 -0.192 0.000 1.175 87 L HN 0.343 nan 8.230 nan 0.000 0.431 88 I N 1.156 121.639 120.570 -0.145 0.000 2.359 88 I HA 0.267 4.441 4.170 0.006 0.000 0.294 88 I C -0.219 175.886 176.117 -0.020 0.000 0.987 88 I CA -0.697 60.545 61.300 -0.097 0.000 1.225 88 I CB 0.899 38.840 38.000 -0.098 0.000 1.366 88 I HN 0.619 nan 8.210 nan 0.000 0.466 89 H N 4.790 123.792 119.070 -0.113 0.000 2.589 89 H HA 0.558 5.118 4.556 0.006 0.000 0.335 89 H C -0.263 175.040 175.328 -0.042 0.000 1.019 89 H CA -0.672 55.339 56.048 -0.062 0.000 1.213 89 H CB 0.934 30.660 29.762 -0.061 0.000 1.472 89 H HN 0.579 nan 8.280 nan 0.000 0.508 90 R N 6.522 126.735 120.500 -0.479 0.000 2.215 90 R HA 0.271 4.614 4.340 0.006 0.000 0.337 90 R C -2.367 173.605 176.300 -0.547 0.000 1.010 90 R CA -1.789 54.077 56.100 -0.389 0.000 0.871 90 R CB 0.807 30.995 30.300 -0.186 0.000 1.134 90 R HN 0.570 nan 8.270 nan 0.000 0.477 105 E N -0.193 119.975 120.200 -0.052 0.000 2.529 105 E HA 0.204 4.558 4.350 0.006 0.000 0.259 105 E C 0.147 176.706 176.600 -0.068 0.000 0.966 105 E CA 0.307 56.666 56.400 -0.069 0.000 0.937 105 E CB 0.970 30.634 29.700 -0.060 0.000 0.923 105 E HN 0.257 nan 8.360 nan 0.000 0.468 106 I N 4.867 125.399 120.570 -0.062 0.000 2.336 106 I HA 0.235 4.409 4.170 0.006 0.000 0.292 106 I C 0.155 176.186 176.117 -0.142 0.000 0.991 106 I CA -0.457 60.786 61.300 -0.096 0.000 1.227 106 I CB 0.515 38.469 38.000 -0.076 0.000 1.366 106 I HN 0.399 nan 8.210 nan 0.000 0.466 107 L N 6.852 127.977 121.223 -0.164 0.000 2.305 107 L HA 0.648 4.992 4.340 0.006 0.000 0.284 107 L C -0.617 176.169 176.870 -0.141 0.000 1.013 107 L CA -0.367 54.378 54.840 -0.159 0.000 0.819 107 L CB 1.337 43.321 42.059 -0.125 0.000 1.227 107 L HN 0.468 nan 8.230 nan 0.000 0.417 108 L N 3.994 125.115 121.223 -0.171 0.000 2.354 108 L HA 0.588 4.932 4.340 0.006 0.000 0.269 108 L C -0.550 176.215 176.870 -0.175 0.000 1.005 108 L CA -0.717 54.053 54.840 -0.116 0.000 0.819 108 L CB 2.089 44.066 42.059 -0.136 0.000 1.311 108 L HN 0.403 nan 8.230 nan 0.000 0.423 109 L N 2.596 123.718 121.223 -0.168 0.000 2.276 109 L HA 0.296 4.640 4.340 0.006 0.000 0.286 109 L C -1.565 175.180 176.870 -0.208 0.000 1.061 109 L CA -1.619 53.076 54.840 -0.242 0.000 0.807 109 L CB 1.310 43.169 42.059 -0.334 0.000 1.177 109 L HN 0.351 nan 8.230 nan 0.000 0.429 110 P HA -0.203 nan 4.420 nan 0.000 0.218 110 P C 1.275 178.434 177.300 -0.235 0.000 1.148 110 P CA 1.025 64.001 63.100 -0.208 0.000 0.822 110 P CB 0.289 31.876 31.700 -0.188 0.000 0.784 111 E N -0.230 119.845 120.200 -0.208 0.000 2.153 111 E HA -0.132 4.222 4.350 0.006 0.000 0.194 111 E C 1.227 177.698 176.600 -0.214 0.000 0.988 111 E CA 0.841 57.123 56.400 -0.197 0.000 0.811 111 E CB -0.344 29.268 29.700 -0.148 0.000 0.746 111 E HN 0.224 nan 8.360 nan 0.000 0.466 112 L N 0.321 121.440 121.223 -0.173 0.000 2.667 112 L HA 0.244 4.587 4.340 0.006 0.000 0.232 112 L C 0.090 176.993 176.870 0.055 0.000 1.138 112 L CA -0.380 54.467 54.840 0.011 0.000 0.921 112 L CB 0.860 42.951 42.059 0.053 0.000 1.180 112 L HN -0.121 nan 8.230 nan 0.000 0.487 113 S N -0.043 115.523 115.700 -0.224 0.000 2.472 113 S HA 0.711 5.185 4.470 0.006 0.000 0.303 113 S C -0.753 173.563 174.600 -0.473 0.000 1.099 113 S CA -0.319 57.785 58.200 -0.159 0.000 1.077 113 S CB 1.446 64.579 63.200 -0.111 0.000 1.031 113 S HN -0.046 nan 8.310 nan 0.000 0.487 114 F N 1.716 121.659 119.950 -0.012 0.000 2.556 114 F HA 0.489 5.018 4.527 0.004 0.000 0.314 114 F C 0.345 176.135 175.800 -0.016 0.000 1.106 114 F CA -1.106 56.886 58.000 -0.013 0.000 0.911 114 F CB 1.207 40.198 39.000 -0.015 0.000 1.190 114 F HN 0.240 nan 8.300 nan 0.000 0.448 115 M N 1.806 121.484 119.600 0.130 0.000 2.243 115 M HA 0.221 4.705 4.480 0.006 0.000 0.341 115 M C 0.782 177.129 176.300 0.079 0.000 1.130 115 M CA 0.264 55.608 55.300 0.074 0.000 1.162 115 M CB 1.025 33.652 32.600 0.044 0.000 1.497 115 M HN 0.938 nan 8.290 nan 0.000 0.456 116 T N -0.994 113.586 114.554 0.042 0.000 3.518 116 T HA 0.614 4.967 4.350 0.006 0.000 0.211 116 T C 0.624 175.333 174.700 0.014 0.000 0.940 116 T CA 0.356 62.470 62.100 0.023 0.000 1.307 116 T CB 0.347 69.219 68.868 0.006 0.000 1.392 116 T HN 0.991 nan 8.240 nan 0.000 0.382 117 G N 0.320 109.124 108.800 0.007 0.000 2.542 117 G HA2 0.552 4.515 3.960 0.006 0.000 0.391 117 G HA3 0.552 4.515 3.960 0.006 0.000 0.391 117 G C -0.734 174.165 174.900 -0.002 0.000 1.551 117 G CA -0.454 44.648 45.100 0.004 0.000 0.946 117 G HN 1.867 nan 8.290 nan 0.000 0.662 118 I N 0.000 120.569 120.570 -0.001 0.000 2.984 118 I HA 0.000 4.173 4.170 0.006 0.000 0.288 118 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 118 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494