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 3aei_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAVRAYELQ LELQQIRTLR QSLELKMKEL EYAEGIITSL KSERRIYRAF DATA SEQUENCE SDLLVEITKD EAIEHIERSR LVYKREIEKL KKREKEIMEE LSKL 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.679 120.888 120.200 0.015 0.000 2.160 2 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 2 E C 1.883 178.501 176.600 0.030 0.000 0.991 2 E CA 1.983 58.395 56.400 0.020 0.000 0.810 2 E CB -0.033 29.676 29.700 0.016 0.000 0.742 2 E HN 0.695 nan 8.360 nan 0.000 0.466 3 A N 0.844 123.679 122.820 0.025 0.000 1.940 3 A HA -0.158 4.160 4.320 -0.004 0.000 0.219 3 A C 2.474 180.094 177.584 0.060 0.000 1.176 3 A CA 1.241 53.298 52.037 0.033 0.000 0.631 3 A CB -0.533 18.473 19.000 0.010 0.000 0.814 3 A HN 0.126 nan 8.150 nan 0.000 0.446 4 V N -0.222 119.720 119.914 0.047 0.000 2.379 4 V HA -0.197 3.921 4.120 -0.004 0.000 0.245 4 V C 2.618 178.778 176.094 0.109 0.000 1.044 4 V CA 2.098 64.443 62.300 0.074 0.000 1.036 4 V CB -0.754 31.091 31.823 0.036 0.000 0.664 4 V HN 0.679 nan 8.190 nan 0.000 0.453 5 R N 0.361 120.902 120.500 0.068 0.000 2.081 5 R HA -0.148 4.190 4.340 -0.004 0.000 0.235 5 R C 2.260 178.596 176.300 0.060 0.000 1.131 5 R CA 1.662 57.795 56.100 0.055 0.000 0.960 5 R CB -0.399 29.922 30.300 0.034 0.000 0.856 5 R HN 0.474 nan 8.270 nan 0.000 0.436 6 A N 0.009 122.870 122.820 0.068 0.000 1.898 6 A HA -0.211 4.107 4.320 -0.004 0.000 0.216 6 A C 2.005 179.641 177.584 0.087 0.000 1.181 6 A CA 1.264 53.338 52.037 0.062 0.000 0.620 6 A CB -0.878 18.158 19.000 0.060 0.000 0.819 6 A HN 0.615 nan 8.150 nan 0.000 0.442 7 Y N 0.775 121.074 120.300 -0.000 0.000 2.181 7 Y HA -0.223 4.324 4.550 -0.004 0.000 0.288 7 Y C 2.359 178.259 175.900 -0.000 0.000 1.146 7 Y CA 2.230 60.330 58.100 -0.000 0.000 1.164 7 Y CB -0.246 38.214 38.460 -0.000 0.000 0.982 7 Y HN 0.544 nan 8.280 nan 0.000 0.515 8 E N 0.069 120.292 120.200 0.038 0.000 2.077 8 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 8 E C 2.068 178.612 176.600 -0.095 0.000 0.989 8 E CA 1.667 58.038 56.400 -0.049 0.000 0.800 8 E CB -0.376 29.345 29.700 0.035 0.000 0.746 8 E HN 0.619 nan 8.360 nan 0.000 0.452 9 L N 0.399 121.591 121.223 -0.052 0.000 2.093 9 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 9 L C 2.764 179.585 176.870 -0.081 0.000 1.085 9 L CA 1.183 55.994 54.840 -0.048 0.000 0.755 9 L CB -0.275 41.772 42.059 -0.020 0.000 0.904 9 L HN 0.183 nan 8.230 nan 0.000 0.435 10 Q N -0.355 119.380 119.800 -0.109 0.000 2.119 10 Q HA -0.199 4.139 4.340 -0.004 0.000 0.201 10 Q C 2.355 178.242 176.000 -0.189 0.000 0.972 10 Q CA 1.166 56.892 55.803 -0.129 0.000 0.847 10 Q CB -0.066 28.603 28.738 -0.116 0.000 0.903 10 Q HN 0.493 nan 8.270 nan 0.000 0.433 11 L N 0.676 121.716 121.223 -0.305 0.000 2.056 11 L HA -0.210 4.128 4.340 -0.004 0.000 0.207 11 L C 2.388 179.168 176.870 -0.151 0.000 1.078 11 L CA 1.470 56.137 54.840 -0.288 0.000 0.749 11 L CB -0.234 41.603 42.059 -0.369 0.000 0.901 11 L HN 0.366 nan 8.230 nan 0.000 0.433 12 E N -0.171 119.958 120.200 -0.118 0.000 2.072 12 E HA -0.278 4.070 4.350 -0.004 0.000 0.191 12 E C 2.214 178.779 176.600 -0.058 0.000 0.985 12 E CA 1.096 57.454 56.400 -0.071 0.000 0.801 12 E CB -0.000 29.668 29.700 -0.052 0.000 0.750 12 E HN 0.356 nan 8.360 nan 0.000 0.452 13 L N 1.448 122.634 121.223 -0.062 0.000 2.046 13 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 13 L C 2.495 179.338 176.870 -0.046 0.000 1.077 13 L CA 1.863 56.675 54.840 -0.046 0.000 0.747 13 L CB -0.585 41.448 42.059 -0.043 0.000 0.896 13 L HN 0.183 nan 8.230 nan 0.000 0.432 14 Q N -0.430 119.334 119.800 -0.060 0.000 2.124 14 Q HA -0.253 4.085 4.340 -0.004 0.000 0.202 14 Q C 2.074 178.048 176.000 -0.042 0.000 0.977 14 Q CA 2.108 57.881 55.803 -0.051 0.000 0.850 14 Q CB -0.176 28.525 28.738 -0.062 0.000 0.901 14 Q HN 0.731 nan 8.270 nan 0.000 0.429 15 Q N -0.181 119.592 119.800 -0.046 0.000 2.119 15 Q HA -0.065 4.273 4.340 -0.004 0.000 0.201 15 Q C 2.285 178.270 176.000 -0.026 0.000 0.972 15 Q CA 1.215 56.997 55.803 -0.034 0.000 0.847 15 Q CB 0.010 28.727 28.738 -0.035 0.000 0.903 15 Q HN 0.420 nan 8.270 nan 0.000 0.433 16 I N 0.347 120.902 120.570 -0.026 0.000 2.252 16 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 16 I C 2.373 178.478 176.117 -0.019 0.000 1.102 16 I CA 1.102 62.390 61.300 -0.019 0.000 1.385 16 I CB -0.180 37.809 38.000 -0.018 0.000 1.064 16 I HN 0.113 nan 8.210 nan 0.000 0.414 17 R N 0.035 120.521 120.500 -0.023 0.000 2.081 17 R HA -0.139 4.199 4.340 -0.004 0.000 0.235 17 R C 2.333 178.619 176.300 -0.024 0.000 1.131 17 R CA 1.947 58.034 56.100 -0.023 0.000 0.960 17 R CB -0.554 29.732 30.300 -0.024 0.000 0.856 17 R HN 0.320 nan 8.270 nan 0.000 0.436 18 T N 1.197 115.736 114.554 -0.025 0.000 2.746 18 T HA -0.095 4.253 4.350 -0.004 0.000 0.267 18 T C 1.606 176.291 174.700 -0.025 0.000 1.039 18 T CA 0.881 62.966 62.100 -0.025 0.000 1.142 18 T CB -0.093 68.761 68.868 -0.023 0.000 0.866 18 T HN -0.012 nan 8.240 nan 0.000 0.444 19 L N 1.208 122.419 121.223 -0.020 0.000 2.056 19 L HA 0.058 4.396 4.340 -0.004 0.000 0.207 19 L C 2.580 179.436 176.870 -0.024 0.000 1.078 19 L CA 1.520 56.350 54.840 -0.017 0.000 0.749 19 L CB -0.853 41.203 42.059 -0.006 0.000 0.901 19 L HN 0.111 nan 8.230 nan 0.000 0.433 20 R N -0.267 120.220 120.500 -0.022 0.000 2.081 20 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 20 R C 2.107 178.380 176.300 -0.045 0.000 1.131 20 R CA 1.582 57.666 56.100 -0.026 0.000 0.960 20 R CB -0.146 30.143 30.300 -0.018 0.000 0.856 20 R HN 0.507 nan 8.270 nan 0.000 0.436 21 Q N -0.514 119.260 119.800 -0.044 0.000 2.167 21 Q HA -0.091 4.247 4.340 -0.004 0.000 0.202 21 Q C 2.102 178.057 176.000 -0.075 0.000 0.970 21 Q CA 1.700 57.472 55.803 -0.053 0.000 0.855 21 Q CB -0.059 28.654 28.738 -0.041 0.000 0.911 21 Q HN 0.241 nan 8.270 nan 0.000 0.438 22 S N 0.342 115.998 115.700 -0.074 0.000 2.368 22 S HA -0.063 4.405 4.470 -0.004 0.000 0.224 22 S C 1.841 176.343 174.600 -0.163 0.000 1.029 22 S CA 0.688 58.833 58.200 -0.092 0.000 0.988 22 S CB -0.067 63.096 63.200 -0.063 0.000 0.838 22 S HN 0.305 nan 8.310 nan 0.000 0.462 23 L N 0.912 122.030 121.223 -0.174 0.000 2.056 23 L HA -0.028 4.310 4.340 -0.004 0.000 0.207 23 L C 2.673 179.318 176.870 -0.374 0.000 1.078 23 L CA 1.403 56.041 54.840 -0.337 0.000 0.749 23 L CB -0.612 41.350 42.059 -0.161 0.000 0.901 23 L HN 0.375 nan 8.230 nan 0.000 0.433 24 E N 0.169 120.254 120.200 -0.192 0.000 2.110 24 E HA -0.249 4.098 4.350 -0.004 0.000 0.193 24 E C 2.107 178.616 176.600 -0.153 0.000 0.988 24 E CA 1.007 57.322 56.400 -0.143 0.000 0.804 24 E CB -0.141 29.513 29.700 -0.077 0.000 0.745 24 E HN 0.265 nan 8.360 nan 0.000 0.458 25 L N 1.752 122.884 121.223 -0.152 0.000 2.017 25 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 25 L C 1.862 178.641 176.870 -0.152 0.000 1.073 25 L CA 1.901 56.666 54.840 -0.126 0.000 0.745 25 L CB -0.146 41.850 42.059 -0.105 0.000 0.894 25 L HN -0.118 nan 8.230 nan 0.000 0.432 26 K N -1.004 119.246 120.400 -0.249 0.000 2.097 26 K HA -0.182 4.135 4.320 -0.004 0.000 0.205 26 K C 2.152 178.623 176.600 -0.215 0.000 1.050 26 K CA 1.848 57.983 56.287 -0.254 0.000 0.938 26 K CB -0.303 31.948 32.500 -0.415 0.000 0.718 26 K HN 0.411 nan 8.250 nan 0.000 0.442 27 M N 1.334 120.741 119.600 -0.322 0.000 2.117 27 M HA -0.212 4.266 4.480 -0.004 0.000 0.262 27 M C 1.634 177.931 176.300 -0.005 0.000 1.065 27 M CA 1.753 57.006 55.300 -0.079 0.000 1.114 27 M CB 0.086 32.655 32.600 -0.051 0.000 1.361 27 M HN -0.048 nan 8.290 nan 0.000 0.408 28 K N -0.248 120.134 120.400 -0.030 0.000 2.097 28 K HA -0.113 4.205 4.320 -0.004 0.000 0.205 28 K C 1.884 178.512 176.600 0.047 0.000 1.050 28 K CA 1.147 57.443 56.287 0.014 0.000 0.938 28 K CB -0.101 32.398 32.500 -0.003 0.000 0.718 28 K HN 0.391 nan 8.250 nan 0.000 0.442 29 E N 0.963 121.167 120.200 0.008 0.000 2.106 29 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 29 E C 2.087 178.739 176.600 0.087 0.000 0.984 29 E CA 0.952 57.367 56.400 0.024 0.000 0.806 29 E CB -0.067 29.622 29.700 -0.019 0.000 0.750 29 E HN 0.314 nan 8.360 nan 0.000 0.458 30 L N 0.798 122.065 121.223 0.073 0.000 2.093 30 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 30 L C 2.292 179.212 176.870 0.084 0.000 1.085 30 L CA 1.055 55.945 54.840 0.083 0.000 0.755 30 L CB -0.347 41.752 42.059 0.067 0.000 0.904 30 L HN 0.076 nan 8.230 nan 0.000 0.435 31 E N -0.741 119.508 120.200 0.083 0.000 2.106 31 E HA -0.257 4.091 4.350 -0.004 0.000 0.192 31 E C 2.012 178.666 176.600 0.089 0.000 0.984 31 E CA 1.298 57.738 56.400 0.068 0.000 0.806 31 E CB -0.182 29.552 29.700 0.057 0.000 0.750 31 E HN 0.439 nan 8.360 nan 0.000 0.458 32 Y N 1.229 121.532 120.300 0.004 0.000 2.145 32 Y HA -0.239 4.308 4.550 -0.004 0.000 0.286 32 Y C 2.375 178.280 175.900 0.010 0.000 1.145 32 Y CA 1.479 59.581 58.100 0.005 0.000 1.148 32 Y CB -0.186 38.275 38.460 0.002 0.000 0.981 32 Y HN 0.014 nan 8.280 nan 0.000 0.507 33 A N -0.063 122.899 122.820 0.237 0.000 1.908 33 A HA -0.267 4.051 4.320 -0.004 0.000 0.218 33 A C 2.149 179.771 177.584 0.063 0.000 1.181 33 A CA 1.957 54.085 52.037 0.152 0.000 0.627 33 A CB -0.873 18.203 19.000 0.127 0.000 0.818 33 A HN 0.635 nan 8.150 nan 0.000 0.445 34 E N -0.688 119.538 120.200 0.043 0.000 2.077 34 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 34 E C 2.078 178.664 176.600 -0.023 0.000 0.989 34 E CA 0.986 57.393 56.400 0.012 0.000 0.800 34 E CB -0.407 29.299 29.700 0.010 0.000 0.746 34 E HN 0.546 nan 8.360 nan 0.000 0.452 35 G N 1.054 109.815 108.800 -0.065 0.000 2.442 35 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.219 35 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.219 35 G C 1.554 176.392 174.900 -0.104 0.000 1.141 35 G CA 0.857 45.888 45.100 -0.114 0.000 0.763 35 G HN 0.237 nan 8.290 nan 0.000 0.554 36 I N 0.281 120.796 120.570 -0.093 0.000 2.233 36 I HA -0.053 4.114 4.170 -0.004 0.000 0.243 36 I C 2.594 178.702 176.117 -0.015 0.000 1.093 36 I CA 0.689 61.961 61.300 -0.048 0.000 1.380 36 I CB -0.198 37.805 38.000 0.005 0.000 1.067 36 I HN 0.117 nan 8.210 nan 0.000 0.413 37 I N 0.859 121.428 120.570 -0.001 0.000 2.361 37 I HA -0.247 3.921 4.170 -0.004 0.000 0.251 37 I C 2.240 178.354 176.117 -0.004 0.000 1.133 37 I CA 1.790 63.093 61.300 0.006 0.000 1.413 37 I CB -0.398 37.612 38.000 0.017 0.000 1.073 37 I HN 0.374 nan 8.210 nan 0.000 0.424 38 T N -2.521 112.025 114.554 -0.013 0.000 3.122 38 T HA 0.163 4.511 4.350 -0.004 0.000 0.250 38 T C 0.840 175.528 174.700 -0.020 0.000 1.067 38 T CA -0.064 62.027 62.100 -0.015 0.000 0.966 38 T CB -0.438 68.420 68.868 -0.016 0.000 1.002 38 T HN 0.302 nan 8.240 nan 0.000 0.542 39 S N 0.817 116.503 115.700 -0.023 0.000 2.641 39 S HA 0.389 4.857 4.470 -0.004 0.000 0.261 39 S C 1.174 175.765 174.600 -0.015 0.000 1.257 39 S CA -0.838 57.348 58.200 -0.024 0.000 0.983 39 S CB 0.463 63.644 63.200 -0.030 0.000 0.990 39 S HN 0.096 nan 8.310 nan 0.000 0.572 40 L N 0.877 122.092 121.223 -0.013 0.000 2.093 40 L HA 0.192 4.530 4.340 -0.004 0.000 0.208 40 L C 1.359 178.226 176.870 -0.005 0.000 1.085 40 L CA 1.461 56.296 54.840 -0.009 0.000 0.755 40 L CB -0.902 41.152 42.059 -0.008 0.000 0.904 40 L HN 0.844 nan 8.230 nan 0.000 0.435 41 K N -0.329 120.069 120.400 -0.003 0.000 2.511 41 K HA -0.132 4.186 4.320 -0.004 0.000 0.277 41 K C 1.561 178.162 176.600 0.001 0.000 1.025 41 K CA 0.627 56.915 56.287 0.001 0.000 1.112 41 K CB 0.620 33.123 32.500 0.005 0.000 0.859 41 K HN 0.457 nan 8.250 nan 0.000 0.485 42 S N 3.123 118.824 115.700 0.002 0.000 2.348 42 S HA -0.145 4.322 4.470 -0.004 0.000 0.221 42 S C 0.229 174.830 174.600 0.002 0.000 1.033 42 S CA 0.836 59.037 58.200 0.001 0.000 1.010 42 S CB -0.032 63.169 63.200 0.002 0.000 0.891 42 S HN 0.696 nan 8.310 nan 0.000 0.442 43 E N 0.916 121.119 120.200 0.005 0.000 2.165 43 E HA 0.609 4.957 4.350 -0.004 0.000 0.266 43 E C -1.002 175.604 176.600 0.010 0.000 0.889 43 E CA -0.242 56.161 56.400 0.005 0.000 0.756 43 E CB 1.503 31.207 29.700 0.006 0.000 1.131 43 E HN 0.361 nan 8.360 nan 0.000 0.411 44 R N 2.901 123.405 120.500 0.007 0.000 2.510 44 R HA 0.422 4.760 4.340 -0.004 0.000 0.294 44 R C -0.423 175.879 176.300 0.003 0.000 1.056 44 R CA -0.774 55.335 56.100 0.016 0.000 0.918 44 R CB 2.003 32.315 30.300 0.020 0.000 1.187 44 R HN 0.280 nan 8.270 nan 0.000 0.437 45 R N 2.504 123.012 120.500 0.013 0.000 2.594 45 R HA 0.410 4.747 4.340 -0.004 0.000 0.272 45 R C -0.050 176.227 176.300 -0.039 0.000 1.074 45 R CA 0.071 56.150 56.100 -0.035 0.000 1.105 45 R CB 0.663 30.975 30.300 0.020 0.000 1.008 45 R HN 0.429 nan 8.270 nan 0.000 0.472 46 I N 1.912 122.378 120.570 -0.174 0.000 2.582 46 I HA 0.328 4.496 4.170 -0.004 0.000 0.292 46 I C -1.111 174.812 176.117 -0.322 0.000 1.066 46 I CA -0.819 60.415 61.300 -0.109 0.000 1.053 46 I CB 1.712 39.678 38.000 -0.056 0.000 1.241 46 I HN 0.435 nan 8.210 nan 0.000 0.421 47 Y N 3.435 123.739 120.300 0.007 0.000 2.536 47 Y HA 0.637 5.184 4.550 -0.005 0.000 0.347 47 Y C -0.174 175.700 175.900 -0.045 0.000 1.000 47 Y CA -0.774 57.327 58.100 0.001 0.000 1.051 47 Y CB 2.160 40.623 38.460 0.005 0.000 1.259 47 Y HN 0.429 nan 8.280 nan 0.000 0.468 48 R N 1.546 122.083 120.500 0.062 0.000 2.562 48 R HA 0.856 5.193 4.340 -0.004 0.000 0.298 48 R C -1.340 174.779 176.300 -0.303 0.000 0.961 48 R CA -0.754 55.225 56.100 -0.202 0.000 0.881 48 R CB 1.201 31.276 30.300 -0.375 0.000 1.159 48 R HN 0.814 nan 8.270 nan 0.000 0.450 49 A N 4.313 126.894 122.820 -0.397 0.000 2.301 49 A HA 0.541 4.859 4.320 -0.004 0.000 0.298 49 A C -1.269 175.993 177.584 -0.537 0.000 1.185 49 A CA -0.336 51.527 52.037 -0.290 0.000 0.830 49 A CB 0.149 19.063 19.000 -0.143 0.000 1.112 49 A HN 0.622 nan 8.150 nan 0.000 0.508 50 F N 2.765 122.717 119.950 0.003 0.000 2.610 50 F HA 0.463 4.990 4.527 0.000 0.000 0.355 50 F C 1.041 176.844 175.800 0.005 0.000 1.140 50 F CA 0.572 58.571 58.000 -0.000 0.000 1.037 50 F CB 1.371 40.368 39.000 -0.006 0.000 1.287 50 F HN 0.916 nan 8.300 nan 0.000 0.457 51 S N 2.334 118.114 115.700 0.132 0.000 4.112 51 S HA -0.337 4.131 4.470 -0.004 0.000 0.602 51 S C 1.134 175.773 174.600 0.066 0.000 1.939 51 S CA 2.101 60.352 58.200 0.086 0.000 4.230 51 S CB -1.091 62.162 63.200 0.089 0.000 0.245 51 S HN 0.891 nan 8.310 nan 0.000 0.530 52 D N 2.707 123.145 120.400 0.063 0.000 2.358 52 D HA 0.332 4.970 4.640 -0.004 0.000 0.224 52 D C 0.446 176.777 176.300 0.052 0.000 1.123 52 D CA 0.083 54.109 54.000 0.044 0.000 0.833 52 D CB -0.621 40.196 40.800 0.028 0.000 0.946 52 D HN 0.474 nan 8.370 nan 0.000 0.505 53 L N 0.004 121.283 121.223 0.094 0.000 2.342 53 L HA 0.499 4.837 4.340 -0.004 0.000 0.271 53 L C -0.348 176.608 176.870 0.144 0.000 1.008 53 L CA -1.062 53.845 54.840 0.112 0.000 0.818 53 L CB 2.513 44.655 42.059 0.137 0.000 1.296 53 L HN -0.135 nan 8.230 nan 0.000 0.427 54 L N 2.959 124.253 121.223 0.119 0.000 2.333 54 L HA 0.600 4.938 4.340 -0.004 0.000 0.280 54 L C -0.958 176.080 176.870 0.281 0.000 1.004 54 L CA -0.695 54.231 54.840 0.143 0.000 0.820 54 L CB 2.191 44.242 42.059 -0.014 0.000 1.247 54 L HN 0.266 nan 8.230 nan 0.000 0.416 55 V N 2.716 122.857 119.914 0.379 0.000 2.540 55 V HA 0.256 4.374 4.120 -0.004 0.000 0.302 55 V C 0.028 176.277 176.094 0.258 0.000 1.035 55 V CA -0.790 61.714 62.300 0.341 0.000 0.873 55 V CB 1.955 33.967 31.823 0.315 0.000 0.992 55 V HN 0.701 nan 8.190 nan 0.000 0.428 56 E N 4.387 124.639 120.200 0.087 0.000 2.384 56 E HA 0.402 4.750 4.350 -0.004 0.000 0.266 56 E C -0.651 175.852 176.600 -0.162 0.000 1.012 56 E CA -0.133 56.052 56.400 -0.359 0.000 0.901 56 E CB 0.718 30.178 29.700 -0.400 0.000 0.967 56 E HN 0.681 nan 8.360 nan 0.000 0.435 57 I N 0.202 120.656 120.570 -0.194 0.000 3.042 57 I HA 0.515 4.683 4.170 -0.004 0.000 0.310 57 I C 0.057 176.118 176.117 -0.094 0.000 1.117 57 I CA -1.033 60.217 61.300 -0.083 0.000 1.003 57 I CB 1.991 39.978 38.000 -0.022 0.000 1.228 57 I HN 0.440 nan 8.210 nan 0.000 0.443 58 T N -0.736 113.789 114.554 -0.049 0.000 2.847 58 T HA 0.258 4.606 4.350 -0.004 0.000 0.279 58 T C 0.872 175.558 174.700 -0.023 0.000 0.984 58 T CA -0.339 61.736 62.100 -0.040 0.000 0.988 58 T CB 1.614 70.468 68.868 -0.023 0.000 1.040 58 T HN 0.945 nan 8.240 nan 0.000 0.528 59 K N 0.258 120.647 120.400 -0.018 0.000 2.032 59 K HA -0.203 4.115 4.320 -0.004 0.000 0.209 59 K C 1.422 178.026 176.600 0.006 0.000 1.048 59 K CA 2.080 58.364 56.287 -0.005 0.000 0.927 59 K CB -0.442 32.054 32.500 -0.005 0.000 0.712 59 K HN 0.615 nan 8.250 nan 0.000 0.441 60 D N 0.713 121.116 120.400 0.005 0.000 2.144 60 D HA -0.132 4.505 4.640 -0.004 0.000 0.199 60 D C 1.722 178.036 176.300 0.023 0.000 0.984 60 D CA 1.195 55.201 54.000 0.011 0.000 0.834 60 D CB -0.042 40.762 40.800 0.007 0.000 0.955 60 D HN 0.413 nan 8.370 nan 0.000 0.465 61 E N 0.305 120.519 120.200 0.022 0.000 2.106 61 E HA -0.073 4.275 4.350 -0.004 0.000 0.192 61 E C 2.079 178.719 176.600 0.068 0.000 0.984 61 E CA 0.875 57.299 56.400 0.040 0.000 0.806 61 E CB -0.010 29.707 29.700 0.029 0.000 0.750 61 E HN 0.198 nan 8.360 nan 0.000 0.458 62 A N 1.184 124.036 122.820 0.054 0.000 1.902 62 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 62 A C 2.166 179.807 177.584 0.094 0.000 1.181 62 A CA 1.054 53.141 52.037 0.083 0.000 0.623 62 A CB -0.557 18.473 19.000 0.050 0.000 0.818 62 A HN 0.132 nan 8.150 nan 0.000 0.443 63 I N -0.514 120.089 120.570 0.054 0.000 2.226 63 I HA -0.256 3.912 4.170 -0.004 0.000 0.245 63 I C 2.507 178.647 176.117 0.038 0.000 1.100 63 I CA 1.523 62.846 61.300 0.037 0.000 1.374 63 I CB -0.428 37.584 38.000 0.020 0.000 1.057 63 I HN 0.429 nan 8.210 nan 0.000 0.413 64 E N -0.149 120.081 120.200 0.051 0.000 2.077 64 E HA -0.310 4.038 4.350 -0.004 0.000 0.193 64 E C 2.084 178.724 176.600 0.066 0.000 0.989 64 E CA 1.582 58.011 56.400 0.049 0.000 0.800 64 E CB -0.203 29.529 29.700 0.053 0.000 0.746 64 E HN 0.524 nan 8.360 nan 0.000 0.452 65 H N 0.703 119.777 119.070 0.007 0.000 2.353 65 H HA -0.069 4.485 4.556 -0.004 0.000 0.300 65 H C 1.880 177.206 175.328 -0.003 0.000 1.090 65 H CA 1.656 57.705 56.048 0.002 0.000 1.327 65 H CB -0.171 29.594 29.762 0.005 0.000 1.383 65 H HN 0.082 nan 8.280 nan 0.000 0.508 66 I N 0.357 120.848 120.570 -0.132 0.000 2.179 66 I HA -0.209 3.959 4.170 -0.004 0.000 0.242 66 I C 2.282 178.324 176.117 -0.125 0.000 1.088 66 I CA 1.341 62.544 61.300 -0.162 0.000 1.357 66 I CB -0.218 37.765 38.000 -0.029 0.000 1.051 66 I HN 0.321 nan 8.210 nan 0.000 0.409 67 E N 0.852 121.011 120.200 -0.068 0.000 2.072 67 E HA -0.170 4.178 4.350 -0.004 0.000 0.191 67 E C 2.303 178.859 176.600 -0.073 0.000 0.985 67 E CA 1.090 57.460 56.400 -0.050 0.000 0.801 67 E CB -0.235 29.451 29.700 -0.023 0.000 0.750 67 E HN 0.498 nan 8.360 nan 0.000 0.452 68 R N 0.347 120.792 120.500 -0.091 0.000 2.090 68 R HA 0.024 4.362 4.340 -0.004 0.000 0.228 68 R C 2.520 178.714 176.300 -0.177 0.000 1.110 68 R CA 1.018 57.059 56.100 -0.097 0.000 0.973 68 R CB -0.106 30.162 30.300 -0.053 0.000 0.869 68 R HN -0.002 nan 8.270 nan 0.000 0.440 69 S N 0.534 116.065 115.700 -0.283 0.000 2.368 69 S HA -0.054 4.414 4.470 -0.004 0.000 0.224 69 S C 1.804 176.208 174.600 -0.327 0.000 1.029 69 S CA 0.933 58.871 58.200 -0.437 0.000 0.988 69 S CB -0.053 62.833 63.200 -0.523 0.000 0.838 69 S HN 0.290 nan 8.310 nan 0.000 0.462 70 R N 0.396 120.830 120.500 -0.110 0.000 2.096 70 R HA -0.034 4.304 4.340 -0.004 0.000 0.235 70 R C 2.194 178.494 176.300 0.001 0.000 1.127 70 R CA 0.957 57.074 56.100 0.027 0.000 0.968 70 R CB -0.447 29.867 30.300 0.023 0.000 0.861 70 R HN 0.245 nan 8.270 nan 0.000 0.440 71 L N 0.460 121.651 121.223 -0.053 0.000 2.046 71 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 71 L C 2.046 178.887 176.870 -0.049 0.000 1.077 71 L CA 1.573 56.389 54.840 -0.039 0.000 0.747 71 L CB -0.394 41.638 42.059 -0.046 0.000 0.896 71 L HN -0.078 nan 8.230 nan 0.000 0.432 72 V N -1.141 118.696 119.914 -0.127 0.000 2.295 72 V HA -0.310 3.808 4.120 -0.004 0.000 0.246 72 V C 2.335 178.393 176.094 -0.060 0.000 1.049 72 V CA 1.741 63.954 62.300 -0.144 0.000 1.024 72 V CB -0.774 30.882 31.823 -0.278 0.000 0.648 72 V HN 0.388 nan 8.190 nan 0.000 0.447 73 Y N 0.575 120.862 120.300 -0.021 0.000 2.200 73 Y HA -0.122 4.427 4.550 -0.003 0.000 0.290 73 Y C 2.460 178.351 175.900 -0.014 0.000 1.137 73 Y CA 0.907 58.996 58.100 -0.017 0.000 1.163 73 Y CB -0.739 37.707 38.460 -0.023 0.000 0.988 73 Y HN 0.171 nan 8.280 nan 0.000 0.518 74 K N 0.038 120.524 120.400 0.144 0.000 2.063 74 K HA -0.253 4.065 4.320 -0.004 0.000 0.208 74 K C 2.342 178.973 176.600 0.053 0.000 1.048 74 K CA 1.694 58.027 56.287 0.076 0.000 0.928 74 K CB -0.203 32.325 32.500 0.047 0.000 0.713 74 K HN 0.205 nan 8.250 nan 0.000 0.442 75 R N 1.428 121.953 120.500 0.042 0.000 2.073 75 R HA -0.161 4.177 4.340 -0.004 0.000 0.234 75 R C 1.842 178.163 176.300 0.036 0.000 1.134 75 R CA 1.772 57.888 56.100 0.027 0.000 0.952 75 R CB 0.016 30.323 30.300 0.012 0.000 0.850 75 R HN 0.229 nan 8.270 nan 0.000 0.433 76 E N 0.133 120.367 120.200 0.056 0.000 2.110 76 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 76 E C 2.042 178.672 176.600 0.049 0.000 0.988 76 E CA 1.460 57.895 56.400 0.059 0.000 0.804 76 E CB -0.080 29.677 29.700 0.095 0.000 0.745 76 E HN 0.416 nan 8.360 nan 0.000 0.458 77 I N 1.127 121.730 120.570 0.055 0.000 2.252 77 I HA -0.246 3.921 4.170 -0.004 0.000 0.245 77 I C 2.231 178.360 176.117 0.020 0.000 1.102 77 I CA 1.178 62.496 61.300 0.031 0.000 1.385 77 I CB -0.154 37.863 38.000 0.028 0.000 1.064 77 I HN 0.081 nan 8.210 nan 0.000 0.414 78 E N 0.803 121.016 120.200 0.022 0.000 2.077 78 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 78 E C 2.157 178.764 176.600 0.011 0.000 0.989 78 E CA 1.144 57.552 56.400 0.014 0.000 0.800 78 E CB 0.029 29.738 29.700 0.014 0.000 0.746 78 E HN 0.408 nan 8.360 nan 0.000 0.452 79 K N 0.327 120.735 120.400 0.014 0.000 2.097 79 K HA -0.094 4.223 4.320 -0.004 0.000 0.205 79 K C 2.157 178.762 176.600 0.008 0.000 1.050 79 K CA 0.821 57.114 56.287 0.011 0.000 0.938 79 K CB -0.025 32.483 32.500 0.013 0.000 0.718 79 K HN 0.114 nan 8.250 nan 0.000 0.442 80 L N 0.925 122.153 121.223 0.009 0.000 2.109 80 L HA -0.144 4.194 4.340 -0.004 0.000 0.207 80 L C 2.193 179.063 176.870 0.000 0.000 1.086 80 L CA 1.199 56.042 54.840 0.004 0.000 0.760 80 L CB -0.242 41.819 42.059 0.004 0.000 0.910 80 L HN 0.081 nan 8.230 nan 0.000 0.437 81 K N 0.158 120.558 120.400 0.001 0.000 2.147 81 K HA -0.184 4.133 4.320 -0.004 0.000 0.205 81 K C 2.193 178.792 176.600 -0.001 0.000 1.049 81 K CA 0.886 57.172 56.287 -0.001 0.000 0.936 81 K CB -0.072 32.428 32.500 -0.000 0.000 0.722 81 K HN 0.126 nan 8.250 nan 0.000 0.446 82 K N 1.926 122.326 120.400 0.001 0.000 2.103 82 K HA -0.111 4.207 4.320 -0.004 0.000 0.204 82 K C 1.738 178.337 176.600 -0.001 0.000 1.052 82 K CA 1.282 57.569 56.287 0.000 0.000 0.945 82 K CB -0.025 32.476 32.500 0.002 0.000 0.722 82 K HN 0.051 nan 8.250 nan 0.000 0.443 83 R N 0.699 121.198 120.500 -0.002 0.000 2.092 83 R HA -0.048 4.290 4.340 -0.004 0.000 0.231 83 R C 2.336 178.632 176.300 -0.007 0.000 1.119 83 R CA 1.625 57.723 56.100 -0.004 0.000 0.970 83 R CB -0.077 30.220 30.300 -0.004 0.000 0.864 83 R HN 0.410 nan 8.270 nan 0.000 0.440 84 E N 0.425 120.621 120.200 -0.008 0.000 2.110 84 E HA -0.221 4.127 4.350 -0.004 0.000 0.193 84 E C 1.839 178.434 176.600 -0.008 0.000 0.988 84 E CA 1.023 57.417 56.400 -0.010 0.000 0.804 84 E CB 0.047 29.741 29.700 -0.010 0.000 0.745 84 E HN 0.042 nan 8.360 nan 0.000 0.458 85 K N 1.717 122.114 120.400 -0.006 0.000 2.026 85 K HA -0.200 4.118 4.320 -0.004 0.000 0.208 85 K C 1.721 178.318 176.600 -0.004 0.000 1.048 85 K CA 1.714 57.998 56.287 -0.004 0.000 0.929 85 K CB -0.049 32.450 32.500 -0.003 0.000 0.713 85 K HN 0.073 nan 8.250 nan 0.000 0.439 86 E N 0.027 120.225 120.200 -0.004 0.000 2.058 86 E HA -0.185 4.163 4.350 -0.004 0.000 0.194 86 E C 2.118 178.716 176.600 -0.005 0.000 0.997 86 E CA 1.754 58.152 56.400 -0.003 0.000 0.801 86 E CB -0.246 29.452 29.700 -0.003 0.000 0.746 86 E HN 0.329 nan 8.360 nan 0.000 0.450 87 I N 0.671 121.237 120.570 -0.007 0.000 2.226 87 I HA -0.296 3.872 4.170 -0.004 0.000 0.245 87 I C 2.514 178.626 176.117 -0.008 0.000 1.100 87 I CA 1.129 62.423 61.300 -0.010 0.000 1.374 87 I CB -0.234 37.757 38.000 -0.016 0.000 1.057 87 I HN 0.153 nan 8.210 nan 0.000 0.413 88 M N -0.021 119.574 119.600 -0.008 0.000 2.202 88 M HA -0.219 4.259 4.480 -0.004 0.000 0.262 88 M C 2.091 178.389 176.300 -0.003 0.000 1.063 88 M CA 1.768 57.065 55.300 -0.006 0.000 1.097 88 M CB -0.465 32.132 32.600 -0.006 0.000 1.382 88 M HN 0.229 nan 8.290 nan 0.000 0.413 89 E N 0.185 120.384 120.200 -0.003 0.000 2.072 89 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 89 E C 1.872 178.472 176.600 0.000 0.000 0.985 89 E CA 0.981 57.380 56.400 -0.001 0.000 0.801 89 E CB -0.106 29.594 29.700 -0.001 0.000 0.750 89 E HN 0.575 nan 8.360 nan 0.000 0.452 90 E N 0.917 121.117 120.200 -0.001 0.000 2.051 90 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 90 E C 2.235 178.837 176.600 0.003 0.000 0.991 90 E CA 0.722 57.122 56.400 0.001 0.000 0.799 90 E CB -0.093 29.607 29.700 0.000 0.000 0.748 90 E HN 0.216 nan 8.360 nan 0.000 0.449 91 L N 0.573 121.797 121.223 0.001 0.000 2.127 91 L HA -0.206 4.131 4.340 -0.004 0.000 0.211 91 L C 2.641 179.514 176.870 0.005 0.000 1.089 91 L CA 0.749 55.591 54.840 0.004 0.000 0.757 91 L CB -0.283 41.776 42.059 0.001 0.000 0.899 91 L HN 0.100 nan 8.230 nan 0.000 0.434 92 S N -0.397 115.305 115.700 0.003 0.000 2.387 92 S HA -0.134 4.334 4.470 -0.004 0.000 0.226 92 S C 1.895 176.498 174.600 0.004 0.000 1.026 92 S CA 1.103 59.306 58.200 0.003 0.000 0.972 92 S CB 0.045 63.246 63.200 0.002 0.000 0.814 92 S HN 0.338 nan 8.310 nan 0.000 0.477 93 K N 0.364 120.767 120.400 0.004 0.000 2.283 93 K HA 0.062 4.380 4.320 -0.004 0.000 0.202 93 K C 0.655 177.258 176.600 0.006 0.000 1.048 93 K CA 0.374 56.664 56.287 0.004 0.000 0.948 93 K CB -0.108 32.394 32.500 0.004 0.000 0.742 93 K HN 0.345 nan 8.250 nan 0.000 0.458 94 L N 0.000 121.227 121.223 0.007 0.000 2.949 94 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 94 L CA 0.000 54.846 54.840 0.009 0.000 0.813 94 L CB 0.000 42.066 42.059 0.012 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502