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 3ffy_1_A DATA FIRST_RESID 111 DATA SEQUENCE NATAFVPALV ASGLPNEKFC FEGFLPQKKG RXTKLKSLVD EHRTXVFYES DATA SEQUENCE PHRLLKTLTQ FAEYFGPERQ VSVSREISKI HEETVRGTLS ELIEHFTATD DATA SEQUENCE PRGEIVIVLA GI 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 111 N HA 0.000 nan 4.740 nan 0.000 0.220 111 N C 0.000 175.479 175.510 -0.051 0.000 1.280 111 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 111 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 112 A N 1.718 124.547 122.820 0.016 0.000 1.933 112 A HA -0.049 4.283 4.320 0.019 0.000 0.218 112 A C 1.327 179.039 177.584 0.213 0.000 1.175 112 A CA 2.207 54.312 52.037 0.113 0.000 0.628 112 A CB -0.459 18.605 19.000 0.106 0.000 0.814 112 A HN 0.802 nan 8.150 nan 0.000 0.444 113 T N -3.547 111.041 114.554 0.057 0.000 3.243 113 T HA 0.587 4.948 4.350 0.019 0.000 0.264 113 T C 1.202 175.767 174.700 -0.226 0.000 1.000 113 T CA 0.542 62.555 62.100 -0.144 0.000 0.901 113 T CB 0.415 69.137 68.868 -0.244 0.000 1.083 113 T HN 0.459 nan 8.240 nan 0.000 0.559 114 A N 1.875 124.706 122.820 0.019 0.000 2.032 114 A HA -0.004 4.328 4.320 0.019 0.000 0.221 114 A C 1.751 179.401 177.584 0.110 0.000 1.165 114 A CA 1.543 53.608 52.037 0.047 0.000 0.645 114 A CB -1.125 17.904 19.000 0.049 0.000 0.807 114 A HN 0.840 nan 8.150 nan 0.000 0.453 115 F N -0.223 119.877 119.950 0.249 0.000 2.269 115 F HA -0.087 4.451 4.527 0.019 0.000 0.301 115 F C 1.727 177.504 175.800 -0.039 0.000 1.082 115 F CA 1.146 59.207 58.000 0.101 0.000 1.360 115 F CB -1.167 37.856 39.000 0.038 0.000 1.041 115 F HN -0.014 nan 8.300 nan 0.000 0.512 116 V N 2.503 121.977 119.914 -0.733 0.000 2.233 116 V HA -0.222 3.909 4.120 0.019 0.000 0.247 116 V C 0.140 176.121 176.094 -0.188 0.000 1.050 116 V CA 2.506 64.516 62.300 -0.485 0.000 1.010 116 V CB -2.143 29.367 31.823 -0.521 0.000 0.637 116 V HN 0.273 nan 8.190 nan 0.000 0.444 117 P HA -0.100 nan 4.420 nan 0.000 0.221 117 P C 1.572 178.857 177.300 -0.025 0.000 1.150 117 P CA 1.928 64.992 63.100 -0.061 0.000 0.800 117 P CB -0.048 31.628 31.700 -0.040 0.000 0.787 118 A N 0.426 123.246 122.820 -0.000 0.000 1.902 118 A HA -0.151 4.180 4.320 0.019 0.000 0.217 118 A C 2.411 179.997 177.584 0.002 0.000 1.181 118 A CA 1.353 53.410 52.037 0.033 0.000 0.623 118 A CB -1.636 17.422 19.000 0.095 0.000 0.818 118 A HN 0.124 nan 8.150 nan 0.000 0.443 119 L N -0.591 120.611 121.223 -0.034 0.000 2.046 119 L HA -0.182 4.170 4.340 0.019 0.000 0.208 119 L C 2.570 179.409 176.870 -0.053 0.000 1.077 119 L CA 1.233 56.021 54.840 -0.087 0.000 0.747 119 L CB -0.449 41.485 42.059 -0.208 0.000 0.896 119 L HN 0.266 nan 8.230 nan 0.000 0.432 120 V N -0.128 119.760 119.914 -0.043 0.000 2.343 120 V HA -0.296 3.835 4.120 0.019 0.000 0.247 120 V C 2.625 178.714 176.094 -0.009 0.000 1.051 120 V CA 1.826 64.112 62.300 -0.023 0.000 1.036 120 V CB -0.876 30.934 31.823 -0.023 0.000 0.654 120 V HN 0.507 nan 8.190 nan 0.000 0.451 121 A N 0.437 123.255 122.820 -0.003 0.000 2.121 121 A HA -0.139 4.193 4.320 0.019 0.000 0.218 121 A C 2.454 180.044 177.584 0.010 0.000 1.154 121 A CA 1.694 53.736 52.037 0.009 0.000 0.679 121 A CB -0.528 18.483 19.000 0.019 0.000 0.795 121 A HN 0.686 nan 8.150 nan 0.000 0.458 122 S N -1.284 114.419 115.700 0.005 0.000 2.461 122 S HA 0.264 4.746 4.470 0.019 0.000 0.228 122 S C 1.619 176.224 174.600 0.008 0.000 1.005 122 S CA 1.152 59.358 58.200 0.009 0.000 0.942 122 S CB -0.743 62.459 63.200 0.002 0.000 0.776 122 S HN 1.848 nan 8.310 nan 0.000 0.514 123 G N 0.969 109.772 108.800 0.005 0.000 2.233 123 G HA2 -0.251 3.720 3.960 0.019 0.000 0.270 123 G HA3 -0.251 3.720 3.960 0.019 0.000 0.270 123 G C -0.078 174.826 174.900 0.006 0.000 1.011 123 G CA 0.917 46.020 45.100 0.006 0.000 0.762 123 G HN 0.583 nan 8.290 nan 0.000 0.511 124 L N -0.236 120.990 121.223 0.004 0.000 2.332 124 L HA 0.532 4.883 4.340 0.019 0.000 0.269 124 L C -1.878 174.998 176.870 0.010 0.000 1.016 124 L CA -2.688 52.155 54.840 0.005 0.000 0.809 124 L CB 1.478 43.537 42.059 -0.001 0.000 1.280 124 L HN -0.176 nan 8.230 nan 0.000 0.447 125 P HA 0.053 nan 4.420 nan 0.000 0.264 125 P C -0.785 176.547 177.300 0.053 0.000 1.193 125 P CA 0.105 63.226 63.100 0.035 0.000 0.763 125 P CB 0.256 31.978 31.700 0.037 0.000 0.810 126 N N 0.440 119.182 118.700 0.071 0.000 2.116 126 N HA 0.013 4.764 4.740 0.019 0.000 0.230 126 N C 0.501 176.143 175.510 0.219 0.000 1.326 126 N CA -0.005 53.099 53.050 0.090 0.000 0.867 126 N CB -0.055 38.430 38.487 -0.003 0.000 1.174 126 N HN 0.294 nan 8.380 nan 0.000 0.506 127 E N 0.455 120.768 120.200 0.189 0.000 2.166 127 E HA 0.148 4.509 4.350 0.019 0.000 0.192 127 E C -0.186 176.526 176.600 0.186 0.000 0.967 127 E CA 0.548 57.062 56.400 0.190 0.000 0.840 127 E CB 0.394 30.153 29.700 0.098 0.000 0.795 127 E HN 0.194 nan 8.360 nan 0.000 0.470 128 K N 1.181 121.667 120.400 0.143 0.000 2.265 128 K HA 0.370 4.701 4.320 0.019 0.000 0.267 128 K C -0.882 175.799 176.600 0.135 0.000 0.994 128 K CA -0.377 55.937 56.287 0.046 0.000 0.860 128 K CB 1.245 33.749 32.500 0.007 0.000 1.099 128 K HN -0.049 nan 8.250 nan 0.000 0.448 129 F N -1.297 118.625 119.950 -0.046 0.000 2.693 129 F HA 0.437 4.977 4.527 0.021 0.000 0.309 129 F C -1.374 174.355 175.800 -0.119 0.000 1.129 129 F CA -1.257 56.693 58.000 -0.083 0.000 0.948 129 F CB 0.795 39.752 39.000 -0.071 0.000 1.315 129 F HN 0.263 nan 8.300 nan 0.000 0.447 130 C N 3.164 122.466 119.300 0.002 0.000 2.264 130 C HA 0.493 4.964 4.460 0.019 0.000 0.322 130 C C -0.396 174.510 174.990 -0.140 0.000 1.210 130 C CA -0.659 58.277 59.018 -0.137 0.000 1.539 130 C CB -0.315 27.312 27.740 -0.187 0.000 2.167 130 C HN 0.697 nan 8.230 nan 0.000 0.463 131 F N 3.925 123.723 119.950 -0.252 0.000 2.502 131 F HA 0.210 4.747 4.527 0.017 0.000 0.371 131 F C 1.216 176.776 175.800 -0.399 0.000 1.083 131 F CA 0.463 58.225 58.000 -0.396 0.000 1.174 131 F CB 0.679 39.387 39.000 -0.486 0.000 1.096 131 F HN 0.608 nan 8.300 nan 0.000 0.545 132 E N 3.980 123.441 120.200 -1.232 0.000 2.413 132 E HA 0.224 4.586 4.350 0.019 0.000 0.203 132 E C 1.601 177.647 176.600 -0.923 0.000 0.957 132 E CA 0.645 56.499 56.400 -0.910 0.000 0.950 132 E CB 0.022 29.151 29.700 -0.953 0.000 0.957 132 E HN 0.952 nan 8.360 nan 0.000 0.497 133 G N 1.704 109.509 108.800 -1.659 0.000 2.514 133 G HA2 -0.298 3.673 3.960 0.019 0.000 0.265 133 G HA3 -0.298 3.673 3.960 0.019 0.000 0.265 133 G C -0.405 174.215 174.900 -0.466 0.000 1.150 133 G CA -0.069 44.423 45.100 -1.013 0.000 0.959 133 G HN 0.149 nan 8.290 nan 0.000 0.556 134 F N 1.040 121.009 119.950 0.032 0.000 2.404 134 F HA 0.657 5.194 4.527 0.017 0.000 0.339 134 F C 1.173 177.031 175.800 0.097 0.000 1.105 134 F CA -0.628 57.440 58.000 0.113 0.000 1.087 134 F CB 1.295 40.367 39.000 0.120 0.000 1.143 134 F HN 0.426 nan 8.300 nan 0.000 0.491 135 L N 4.664 126.051 121.223 0.273 0.000 2.461 135 L HA 0.174 4.526 4.340 0.019 0.000 0.272 135 L C -1.950 175.005 176.870 0.141 0.000 1.197 135 L CA -1.685 53.261 54.840 0.177 0.000 0.836 135 L CB 0.126 42.236 42.059 0.086 0.000 1.105 135 L HN 0.382 nan 8.230 nan 0.000 0.477 136 P HA -0.021 nan 4.420 nan 0.000 0.265 136 P C -0.115 177.209 177.300 0.040 0.000 1.193 136 P CA -0.149 62.988 63.100 0.061 0.000 0.765 136 P CB 0.504 32.230 31.700 0.042 0.000 0.823 137 Q N 1.828 121.644 119.800 0.027 0.000 2.187 137 Q HA -0.065 4.286 4.340 0.019 0.000 0.199 137 Q C 0.639 176.642 176.000 0.005 0.000 0.957 137 Q CA 1.599 57.409 55.803 0.011 0.000 0.857 137 Q CB 0.194 28.932 28.738 -0.001 0.000 0.929 137 Q HN 0.565 nan 8.270 nan 0.000 0.453 138 K N -0.855 119.549 120.400 0.008 0.000 3.157 138 K HA 0.229 4.560 4.320 0.019 0.000 0.309 138 K C -0.057 176.548 176.600 0.010 0.000 1.183 138 K CA -0.828 55.463 56.287 0.006 0.000 1.198 138 K CB 0.260 32.762 32.500 0.003 0.000 3.317 138 K HN -0.268 nan 8.250 nan 0.000 1.071 139 K N 1.362 121.768 120.400 0.010 0.000 2.530 139 K HA -0.081 4.250 4.320 0.019 0.000 0.280 139 K C 0.640 177.249 176.600 0.015 0.000 1.004 139 K CA 1.731 58.025 56.287 0.012 0.000 1.071 139 K CB 0.338 32.844 32.500 0.010 0.000 0.876 139 K HN 0.790 nan 8.250 nan 0.000 0.487 140 G N 2.645 111.454 108.800 0.015 0.000 2.199 140 G HA2 -0.303 3.669 3.960 0.019 0.000 0.254 140 G HA3 -0.303 3.669 3.960 0.019 0.000 0.254 140 G C 0.439 175.346 174.900 0.012 0.000 0.982 140 G CA 0.542 45.652 45.100 0.017 0.000 0.632 140 G HN 0.660 nan 8.290 nan 0.000 0.529 144 K N 1.982 122.375 120.400 -0.013 0.000 2.074 144 K HA 0.137 4.469 4.320 0.019 0.000 0.209 144 K C 2.018 178.599 176.600 -0.032 0.000 1.048 144 K CA 1.571 57.861 56.287 0.004 0.000 0.926 144 K CB -0.722 31.800 32.500 0.035 0.000 0.713 144 K HN 0.375 nan 8.250 nan 0.000 0.444 145 L N 0.326 121.443 121.223 -0.176 0.000 2.017 145 L HA -0.168 4.183 4.340 0.019 0.000 0.208 145 L C 2.602 179.254 176.870 -0.363 0.000 1.073 145 L CA 1.534 56.115 54.840 -0.431 0.000 0.745 145 L CB -0.454 40.931 42.059 -1.123 0.000 0.894 145 L HN 0.240 nan 8.230 nan 0.000 0.432 146 K N -0.058 120.214 120.400 -0.214 0.000 2.074 146 K HA -0.239 4.093 4.320 0.019 0.000 0.209 146 K C 2.326 178.967 176.600 0.068 0.000 1.048 146 K CA 1.888 58.234 56.287 0.098 0.000 0.926 146 K CB -0.104 32.478 32.500 0.137 0.000 0.713 146 K HN 0.343 nan 8.250 nan 0.000 0.444 147 S N 0.328 116.051 115.700 0.039 0.000 2.423 147 S HA -0.080 4.402 4.470 0.019 0.000 0.231 147 S C 1.701 176.354 174.600 0.089 0.000 1.014 147 S CA 0.753 58.987 58.200 0.056 0.000 0.965 147 S CB -0.166 63.058 63.200 0.040 0.000 0.785 147 S HN 0.316 nan 8.310 nan 0.000 0.495 148 L N 1.040 122.344 121.223 0.136 0.000 2.592 148 L HA 0.240 4.592 4.340 0.019 0.000 0.227 148 L C 2.086 179.168 176.870 0.352 0.000 1.127 148 L CA -0.078 54.895 54.840 0.222 0.000 0.884 148 L CB -0.077 42.161 42.059 0.298 0.000 1.065 148 L HN 0.193 nan 8.230 nan 0.000 0.457 149 V N -0.218 119.860 119.914 0.273 0.000 2.469 149 V HA -0.268 3.864 4.120 0.019 0.000 0.251 149 V C 1.334 177.537 176.094 0.182 0.000 1.064 149 V CA 1.751 64.201 62.300 0.252 0.000 1.066 149 V CB -0.235 31.655 31.823 0.113 0.000 0.667 149 V HN 0.441 nan 8.190 nan 0.000 0.461 150 D N -0.739 119.738 120.400 0.127 0.000 2.424 150 D HA 0.114 4.766 4.640 0.019 0.000 0.220 150 D C 0.531 176.901 176.300 0.116 0.000 1.150 150 D CA -0.032 54.021 54.000 0.089 0.000 0.831 150 D CB 0.269 41.142 40.800 0.123 0.000 0.981 150 D HN 0.371 nan 8.370 nan 0.000 0.500 151 E N 0.178 120.429 120.200 0.085 0.000 2.299 151 E HA 0.003 4.365 4.350 0.019 0.000 0.272 151 E C 0.399 177.016 176.600 0.029 0.000 1.043 151 E CA 0.179 56.628 56.400 0.081 0.000 0.895 151 E CB 0.396 30.102 29.700 0.010 0.000 1.011 151 E HN 0.096 nan 8.360 nan 0.000 0.432 152 H N 2.884 121.942 119.070 -0.020 0.000 2.544 152 H HA 0.234 4.801 4.556 0.019 0.000 0.269 152 H C 0.073 175.381 175.328 -0.033 0.000 0.970 152 H CA 0.336 56.371 56.048 -0.020 0.000 1.219 152 H CB 0.293 30.049 29.762 -0.010 0.000 1.421 152 H HN 0.245 nan 8.280 nan 0.000 0.555 153 R N 0.492 121.032 120.500 0.067 0.000 2.500 153 R HA 0.249 4.600 4.340 0.019 0.000 0.275 153 R C 0.324 176.610 176.300 -0.023 0.000 1.051 153 R CA -0.331 55.782 56.100 0.022 0.000 1.088 153 R CB 0.749 31.050 30.300 0.002 0.000 1.063 153 R HN 0.068 nan 8.270 nan 0.000 0.511 157 F N 3.135 122.888 119.950 -0.329 0.000 2.577 157 F HA 0.822 5.359 4.527 0.018 0.000 0.318 157 F C -0.685 174.913 175.800 -0.338 0.000 1.065 157 F CA -0.894 56.866 58.000 -0.400 0.000 0.929 157 F CB 1.792 40.729 39.000 -0.104 0.000 1.237 157 F HN 0.339 nan 8.300 nan 0.000 0.468 158 Y N 0.876 121.007 120.300 -0.281 0.000 2.387 158 Y HA 0.643 5.205 4.550 0.020 0.000 0.336 158 Y C -0.159 175.553 175.900 -0.314 0.000 1.067 158 Y CA -1.290 56.553 58.100 -0.429 0.000 1.114 158 Y CB 1.782 39.644 38.460 -0.997 0.000 1.208 158 Y HN 0.500 nan 8.280 nan 0.000 0.458 159 E N 0.283 120.552 120.200 0.115 0.000 2.413 159 E HA 0.515 4.877 4.350 0.019 0.000 0.277 159 E C -1.251 175.452 176.600 0.173 0.000 0.958 159 E CA -0.712 55.785 56.400 0.161 0.000 0.779 159 E CB 1.645 31.351 29.700 0.009 0.000 1.278 159 E HN 0.484 nan 8.360 nan 0.000 0.456 160 S N 2.089 117.889 115.700 0.167 0.000 2.646 160 S HA 0.509 4.990 4.470 0.019 0.000 0.276 160 S C -1.896 172.745 174.600 0.070 0.000 1.222 160 S CA -1.021 57.253 58.200 0.124 0.000 1.014 160 S CB 1.419 64.687 63.200 0.113 0.000 0.991 160 S HN 0.419 nan 8.310 nan 0.000 0.533 161 P HA -0.046 nan 4.420 nan 0.000 0.217 161 P C 0.651 177.940 177.300 -0.019 0.000 1.150 161 P CA 1.402 64.505 63.100 0.005 0.000 0.832 161 P CB -0.199 31.513 31.700 0.021 0.000 0.787 162 H N -1.050 117.999 119.070 -0.035 0.000 2.524 162 H HA 0.120 4.688 4.556 0.020 0.000 0.282 162 H C 1.621 176.924 175.328 -0.043 0.000 1.016 162 H CA 0.911 56.940 56.048 -0.031 0.000 1.270 162 H CB -0.325 29.425 29.762 -0.019 0.000 1.394 162 H HN 0.119 nan 8.280 nan 0.000 0.568 163 R N -0.648 119.889 120.500 0.062 0.000 2.365 163 R HA 0.103 4.455 4.340 0.019 0.000 0.223 163 R C 1.425 177.675 176.300 -0.084 0.000 0.899 163 R CA -0.081 56.017 56.100 -0.004 0.000 1.059 163 R CB 0.229 30.535 30.300 0.010 0.000 1.086 163 R HN 0.096 nan 8.270 nan 0.000 0.522 164 L N 1.254 122.404 121.223 -0.123 0.000 2.012 164 L HA -0.152 4.199 4.340 0.019 0.000 0.210 164 L C 1.805 178.547 176.870 -0.214 0.000 1.073 164 L CA 1.757 56.462 54.840 -0.225 0.000 0.748 164 L CB -0.422 41.422 42.059 -0.359 0.000 0.891 164 L HN 0.240 nan 8.230 nan 0.000 0.431 165 L N -0.573 120.568 121.223 -0.137 0.000 2.017 165 L HA -0.266 4.086 4.340 0.019 0.000 0.208 165 L C 2.669 179.494 176.870 -0.074 0.000 1.073 165 L CA 1.957 56.759 54.840 -0.063 0.000 0.745 165 L CB -0.425 41.631 42.059 -0.005 0.000 0.894 165 L HN 0.437 nan 8.230 nan 0.000 0.432 166 K N -0.775 119.578 120.400 -0.079 0.000 2.020 166 K HA -0.222 4.109 4.320 0.019 0.000 0.212 166 K C 1.865 178.377 176.600 -0.147 0.000 1.050 166 K CA 2.280 58.520 56.287 -0.078 0.000 0.929 166 K CB -0.135 32.330 32.500 -0.060 0.000 0.714 166 K HN 0.259 nan 8.250 nan 0.000 0.443 167 T N 1.953 116.355 114.554 -0.253 0.000 2.684 167 T HA -0.145 4.217 4.350 0.019 0.000 0.267 167 T C 1.802 176.107 174.700 -0.658 0.000 1.036 167 T CA 1.580 63.372 62.100 -0.512 0.000 1.148 167 T CB -0.158 68.331 68.868 -0.632 0.000 0.863 167 T HN 0.185 nan 8.240 nan 0.000 0.436 168 L N 0.569 121.544 121.223 -0.413 0.000 2.083 168 L HA -0.113 4.239 4.340 0.019 0.000 0.209 168 L C 2.903 179.773 176.870 0.001 0.000 1.083 168 L CA 1.186 55.916 54.840 -0.184 0.000 0.752 168 L CB -1.045 40.987 42.059 -0.044 0.000 0.899 168 L HN 0.302 nan 8.230 nan 0.000 0.433 169 T N -0.883 113.661 114.554 -0.015 0.000 2.708 169 T HA -0.219 4.142 4.350 0.019 0.000 0.266 169 T C 1.896 176.647 174.700 0.085 0.000 1.037 169 T CA 1.308 63.433 62.100 0.041 0.000 1.146 169 T CB -0.174 68.706 68.868 0.020 0.000 0.865 169 T HN 0.394 nan 8.240 nan 0.000 0.435 170 Q N -0.240 119.600 119.800 0.067 0.000 2.119 170 Q HA -0.033 4.318 4.340 0.019 0.000 0.201 170 Q C 2.097 178.304 176.000 0.344 0.000 0.972 170 Q CA 0.971 56.881 55.803 0.177 0.000 0.847 170 Q CB -0.266 28.540 28.738 0.113 0.000 0.903 170 Q HN 0.399 nan 8.270 nan 0.000 0.433 171 F N 1.031 121.042 119.950 0.102 0.000 2.091 171 F HA -0.218 4.321 4.527 0.020 0.000 0.299 171 F C 2.450 178.400 175.800 0.250 0.000 1.103 171 F CA 1.042 59.200 58.000 0.262 0.000 1.228 171 F CB -1.208 37.925 39.000 0.222 0.000 0.984 171 F HN 0.074 nan 8.300 nan 0.000 0.477 172 A N -0.222 122.801 122.820 0.338 0.000 1.902 172 A HA -0.203 4.128 4.320 0.019 0.000 0.217 172 A C 2.165 179.819 177.584 0.117 0.000 1.181 172 A CA 1.739 53.898 52.037 0.204 0.000 0.623 172 A CB -0.783 18.300 19.000 0.139 0.000 0.818 172 A HN 0.451 nan 8.150 nan 0.000 0.443 173 E N -1.592 118.664 120.200 0.094 0.000 2.077 173 E HA -0.196 4.165 4.350 0.019 0.000 0.193 173 E C 1.774 178.275 176.600 -0.166 0.000 0.989 173 E CA 1.580 57.961 56.400 -0.031 0.000 0.800 173 E CB -0.270 29.407 29.700 -0.039 0.000 0.746 173 E HN 0.812 nan 8.360 nan 0.000 0.452 174 Y N -1.347 118.805 120.300 -0.246 0.000 2.314 174 Y HA -0.032 4.529 4.550 0.019 0.000 0.294 174 Y C 1.547 177.069 175.900 -0.631 0.000 1.119 174 Y CA 0.758 58.538 58.100 -0.534 0.000 1.179 174 Y CB 0.268 38.184 38.460 -0.906 0.000 1.025 174 Y HN 0.015 nan 8.280 nan 0.000 0.541 175 F N -1.007 119.021 119.950 0.129 0.000 2.720 175 F HA 0.491 5.029 4.527 0.019 0.000 0.301 175 F C 1.050 176.864 175.800 0.023 0.000 1.103 175 F CA 0.233 58.257 58.000 0.039 0.000 1.291 175 F CB 0.210 39.197 39.000 -0.022 0.000 1.086 175 F HN -0.104 nan 8.300 nan 0.000 0.592 176 G N 1.291 110.182 108.800 0.152 0.000 2.911 176 G HA2 -0.083 3.888 3.960 0.019 0.000 0.686 176 G HA3 -0.083 3.888 3.960 0.019 0.000 0.686 176 G C -2.261 172.709 174.900 0.116 0.000 1.136 176 G CA -0.773 44.386 45.100 0.097 0.000 0.764 176 G HN -0.107 nan 8.290 nan 0.000 0.626 177 P HA -0.058 nan 4.420 nan 0.000 0.225 177 P C 1.461 178.809 177.300 0.080 0.000 1.148 177 P CA 1.619 64.772 63.100 0.087 0.000 0.779 177 P CB 0.227 31.964 31.700 0.061 0.000 0.780 178 E N 0.043 120.283 120.200 0.067 0.000 2.481 178 E HA -0.085 4.276 4.350 0.019 0.000 0.195 178 E C 0.789 177.423 176.600 0.055 0.000 1.047 178 E CA 0.030 56.462 56.400 0.053 0.000 0.867 178 E CB -0.428 29.295 29.700 0.039 0.000 0.858 178 E HN 0.008 nan 8.360 nan 0.000 0.513 179 R N 2.269 122.814 120.500 0.075 0.000 2.489 179 R HA 0.002 4.353 4.340 0.019 0.000 0.287 179 R C 0.077 176.408 176.300 0.051 0.000 1.053 179 R CA 0.038 56.173 56.100 0.058 0.000 1.036 179 R CB 0.322 30.668 30.300 0.077 0.000 0.966 179 R HN -0.030 nan 8.270 nan 0.000 0.432 180 Q N 2.153 121.969 119.800 0.026 0.000 2.337 180 Q HA 0.265 4.616 4.340 0.019 0.000 0.270 180 Q C -0.672 175.346 176.000 0.031 0.000 1.002 180 Q CA 0.078 55.898 55.803 0.028 0.000 0.888 180 Q CB 1.529 30.276 28.738 0.016 0.000 1.222 180 Q HN 0.448 nan 8.270 nan 0.000 0.400 181 V N 0.870 120.817 119.914 0.055 0.000 3.147 181 V HA 0.637 4.768 4.120 0.019 0.000 0.306 181 V C -1.515 174.626 176.094 0.078 0.000 1.209 181 V CA -0.429 61.918 62.300 0.079 0.000 1.023 181 V CB 2.770 34.672 31.823 0.132 0.000 1.059 181 V HN 0.765 nan 8.190 nan 0.000 0.435 182 S N 2.683 118.435 115.700 0.088 0.000 2.614 182 S HA 0.802 5.283 4.470 0.019 0.000 0.288 182 S C -1.544 173.121 174.600 0.107 0.000 1.137 182 S CA -0.413 57.836 58.200 0.081 0.000 0.992 182 S CB 1.590 64.823 63.200 0.054 0.000 1.026 182 S HN 0.805 nan 8.310 nan 0.000 0.486 183 V N 4.124 124.114 119.914 0.127 0.000 2.448 183 V HA 0.672 4.804 4.120 0.019 0.000 0.295 183 V C -0.269 175.899 176.094 0.123 0.000 1.025 183 V CA -0.439 61.938 62.300 0.128 0.000 0.859 183 V CB 1.768 33.677 31.823 0.144 0.000 0.988 183 V HN 0.880 nan 8.190 nan 0.000 0.431 184 S N 4.357 120.116 115.700 0.097 0.000 2.542 184 S HA 0.704 5.185 4.470 0.019 0.000 0.293 184 S C -0.648 173.993 174.600 0.069 0.000 1.089 184 S CA -0.779 57.470 58.200 0.082 0.000 0.961 184 S CB 2.178 65.421 63.200 0.071 0.000 1.062 184 S HN 0.725 nan 8.310 nan 0.000 0.483 185 R N 1.619 122.148 120.500 0.050 0.000 2.513 185 R HA 0.297 4.648 4.340 0.019 0.000 0.301 185 R C -1.034 175.261 176.300 -0.008 0.000 0.968 185 R CA -0.456 55.658 56.100 0.023 0.000 0.872 185 R CB 1.232 31.547 30.300 0.024 0.000 1.177 185 R HN 0.758 nan 8.270 nan 0.000 0.444 186 E N 5.162 125.352 120.200 -0.015 0.000 2.105 186 E HA 0.085 4.447 4.350 0.019 0.000 0.285 186 E C 0.257 176.815 176.600 -0.070 0.000 1.055 186 E CA -0.125 56.256 56.400 -0.032 0.000 0.843 186 E CB 0.749 30.438 29.700 -0.020 0.000 1.067 186 E HN 0.671 nan 8.360 nan 0.000 0.398 187 I N 3.110 123.595 120.570 -0.141 0.000 2.716 187 I HA -0.050 4.132 4.170 0.019 0.000 0.259 187 I C 1.009 177.072 176.117 -0.090 0.000 1.172 187 I CA 0.363 61.544 61.300 -0.199 0.000 1.478 187 I CB 0.147 37.827 38.000 -0.532 0.000 1.104 187 I HN 0.478 nan 8.210 nan 0.000 0.439 188 S N -0.270 115.415 115.700 -0.025 0.000 2.727 188 S HA 0.235 4.716 4.470 0.019 0.000 0.278 188 S C 0.462 175.076 174.600 0.023 0.000 1.186 188 S CA -0.570 57.642 58.200 0.021 0.000 0.836 188 S CB 0.937 64.178 63.200 0.068 0.000 1.186 188 S HN 0.170 nan 8.310 nan 0.000 0.499 189 K N 0.432 120.843 120.400 0.018 0.000 2.362 189 K HA 0.110 4.442 4.320 0.019 0.000 0.200 189 K C 1.614 178.224 176.600 0.016 0.000 1.046 189 K CA 1.866 58.156 56.287 0.004 0.000 0.952 189 K CB -0.864 31.632 32.500 -0.006 0.000 0.753 189 K HN 0.769 nan 8.250 nan 0.000 0.466 190 I N -3.089 117.509 120.570 0.046 0.000 4.154 190 I HA 0.247 4.429 4.170 0.019 0.000 0.334 190 I C -0.035 176.149 176.117 0.111 0.000 1.371 190 I CA -0.741 60.590 61.300 0.051 0.000 1.110 190 I CB 0.169 38.185 38.000 0.026 0.000 1.085 190 I HN 0.077 nan 8.210 nan 0.000 0.398 191 H N 1.556 120.622 119.070 -0.005 0.000 2.727 191 H HA 0.574 5.137 4.556 0.012 0.000 0.330 191 H C -1.318 174.013 175.328 0.005 0.000 0.986 191 H CA -0.544 55.504 56.048 0.001 0.000 1.251 191 H CB 1.559 31.323 29.762 0.002 0.000 1.493 191 H HN 0.274 nan 8.280 nan 0.000 0.515 192 E N 3.420 123.742 120.200 0.203 0.000 2.343 192 E HA 0.254 4.616 4.350 0.019 0.000 0.270 192 E C -1.473 175.163 176.600 0.061 0.000 0.895 192 E CA -0.743 55.689 56.400 0.053 0.000 0.767 192 E CB 2.216 31.949 29.700 0.056 0.000 1.248 192 E HN 0.652 nan 8.360 nan 0.000 0.440 193 E N 1.257 121.465 120.200 0.014 0.000 2.234 193 E HA 0.515 4.876 4.350 0.019 0.000 0.266 193 E C -1.462 175.167 176.600 0.049 0.000 0.877 193 E CA -0.625 55.795 56.400 0.034 0.000 0.758 193 E CB 1.750 31.455 29.700 0.008 0.000 1.170 193 E HN 0.468 nan 8.360 nan 0.000 0.415 194 T N 2.026 116.608 114.554 0.046 0.000 2.916 194 T HA 0.369 4.730 4.350 0.019 0.000 0.298 194 T C -1.159 173.549 174.700 0.014 0.000 1.031 194 T CA -0.542 61.586 62.100 0.046 0.000 0.993 194 T CB 1.524 70.415 68.868 0.037 0.000 1.045 194 T HN 0.174 nan 8.240 nan 0.000 0.454 195 V N 4.366 124.296 119.914 0.027 0.000 2.378 195 V HA 0.673 4.804 4.120 0.019 0.000 0.288 195 V C -0.082 176.010 176.094 -0.004 0.000 1.016 195 V CA -0.901 61.358 62.300 -0.067 0.000 0.840 195 V CB 1.252 32.965 31.823 -0.184 0.000 0.994 195 V HN 0.877 nan 8.190 nan 0.000 0.431 196 R N 3.329 123.808 120.500 -0.034 0.000 2.725 196 R HA 0.962 5.313 4.340 0.019 0.000 0.277 196 R C -0.148 176.148 176.300 -0.007 0.000 0.987 196 R CA -0.438 55.665 56.100 0.004 0.000 0.901 196 R CB 2.604 32.912 30.300 0.013 0.000 1.207 196 R HN 0.891 nan 8.270 nan 0.000 0.463 197 G N 0.577 109.388 108.800 0.018 0.000 2.399 197 G HA2 0.193 4.165 3.960 0.019 0.000 0.256 197 G HA3 0.193 4.165 3.960 0.019 0.000 0.256 197 G C -0.901 174.023 174.900 0.040 0.000 1.236 197 G CA -0.269 44.843 45.100 0.018 0.000 0.914 197 G HN 0.847 nan 8.290 nan 0.000 0.482 198 T N -0.503 114.076 114.554 0.042 0.000 2.828 198 T HA 0.465 4.826 4.350 0.019 0.000 0.290 198 T C 1.771 176.522 174.700 0.084 0.000 1.019 198 T CA -0.014 62.121 62.100 0.058 0.000 1.031 198 T CB 1.057 69.955 68.868 0.050 0.000 1.001 198 T HN 0.533 nan 8.240 nan 0.000 0.531 199 L N 1.139 122.426 121.223 0.107 0.000 2.043 199 L HA -0.135 4.216 4.340 0.019 0.000 0.212 199 L C 3.188 180.131 176.870 0.121 0.000 1.075 199 L CA 1.739 56.663 54.840 0.141 0.000 0.752 199 L CB -0.827 41.339 42.059 0.179 0.000 0.891 199 L HN 0.933 nan 8.230 nan 0.000 0.432 200 S N -0.256 115.501 115.700 0.094 0.000 2.353 200 S HA -0.248 4.233 4.470 0.019 0.000 0.222 200 S C 1.831 176.474 174.600 0.072 0.000 1.035 200 S CA 1.803 60.049 58.200 0.076 0.000 1.025 200 S CB -0.131 63.103 63.200 0.057 0.000 0.902 200 S HN 0.452 nan 8.310 nan 0.000 0.440 201 E N 0.015 120.253 120.200 0.063 0.000 2.085 201 E HA -0.144 4.217 4.350 0.019 0.000 0.194 201 E C 2.050 178.693 176.600 0.072 0.000 0.994 201 E CA 1.347 57.778 56.400 0.051 0.000 0.801 201 E CB -0.211 29.506 29.700 0.028 0.000 0.743 201 E HN 0.350 nan 8.360 nan 0.000 0.453 202 L N 0.390 121.678 121.223 0.108 0.000 2.156 202 L HA -0.122 4.229 4.340 0.019 0.000 0.208 202 L C 2.086 179.115 176.870 0.265 0.000 1.095 202 L CA 1.188 56.143 54.840 0.191 0.000 0.770 202 L CB -0.179 42.042 42.059 0.269 0.000 0.914 202 L HN 0.150 nan 8.230 nan 0.000 0.439 203 I N -0.811 119.871 120.570 0.187 0.000 2.252 203 I HA -0.283 3.899 4.170 0.019 0.000 0.245 203 I C 2.556 178.745 176.117 0.120 0.000 1.102 203 I CA 1.305 62.701 61.300 0.161 0.000 1.385 203 I CB -0.230 37.835 38.000 0.107 0.000 1.064 203 I HN 0.371 nan 8.210 nan 0.000 0.414 204 E N 0.469 120.719 120.200 0.084 0.000 2.077 204 E HA -0.335 4.026 4.350 0.019 0.000 0.193 204 E C 2.183 178.787 176.600 0.007 0.000 0.989 204 E CA 1.660 58.085 56.400 0.041 0.000 0.800 204 E CB -0.121 29.600 29.700 0.034 0.000 0.746 204 E HN 0.558 nan 8.360 nan 0.000 0.452 205 H N -0.841 118.165 119.070 -0.108 0.000 2.321 205 H HA -0.129 4.436 4.556 0.014 0.000 0.300 205 H C 1.292 176.412 175.328 -0.347 0.000 1.087 205 H CA 2.197 58.075 56.048 -0.282 0.000 1.319 205 H CB -0.211 29.273 29.762 -0.464 0.000 1.379 205 H HN 0.178 nan 8.280 nan 0.000 0.501 206 F N -0.234 119.737 119.950 0.035 0.000 2.811 206 F HA 0.068 4.602 4.527 0.012 0.000 0.301 206 F C 2.163 177.927 175.800 -0.059 0.000 1.151 206 F CA 0.679 58.661 58.000 -0.031 0.000 1.412 206 F CB -0.088 38.938 39.000 0.044 0.000 1.113 206 F HN 0.170 nan 8.300 nan 0.000 0.579 207 T N -0.656 113.936 114.554 0.064 0.000 2.894 207 T HA -0.028 4.333 4.350 0.019 0.000 0.258 207 T C 2.374 177.052 174.700 -0.038 0.000 1.043 207 T CA 1.168 63.280 62.100 0.020 0.000 1.141 207 T CB -0.298 68.579 68.868 0.015 0.000 0.873 207 T HN 0.255 nan 8.240 nan 0.000 0.449 208 A N 1.444 124.201 122.820 -0.106 0.000 1.968 208 A HA 0.123 4.454 4.320 0.019 0.000 0.217 208 A C 1.532 179.024 177.584 -0.152 0.000 1.169 208 A CA 1.258 53.217 52.037 -0.130 0.000 0.638 208 A CB -0.339 18.565 19.000 -0.159 0.000 0.812 208 A HN 0.535 nan 8.150 nan 0.000 0.446 209 T N -1.817 112.608 114.554 -0.215 0.000 2.949 209 T HA 0.474 4.835 4.350 0.019 0.000 0.300 209 T C -1.141 173.559 174.700 0.000 0.000 0.988 209 T CA -0.549 61.457 62.100 -0.157 0.000 0.993 209 T CB 1.286 70.002 68.868 -0.254 0.000 0.984 209 T HN 0.138 nan 8.240 nan 0.000 0.442 210 D N 4.585 125.001 120.400 0.026 0.000 2.423 210 D HA 0.350 5.001 4.640 0.019 0.000 0.238 210 D C -1.589 174.789 176.300 0.130 0.000 1.142 210 D CA -0.590 53.442 54.000 0.054 0.000 0.884 210 D CB 0.803 41.567 40.800 -0.060 0.000 1.199 210 D HN 0.409 nan 8.370 nan 0.000 0.438 211 P HA 0.270 nan 4.420 nan 0.000 0.278 211 P C -0.423 176.900 177.300 0.038 0.000 1.266 211 P CA -0.420 62.758 63.100 0.130 0.000 0.807 211 P CB 0.998 32.617 31.700 -0.135 0.000 1.094 212 R N -1.189 119.348 120.500 0.061 0.000 2.476 212 R HA 0.429 4.780 4.340 0.019 0.000 0.276 212 R C 0.462 176.781 176.300 0.033 0.000 0.941 212 R CA 0.102 56.229 56.100 0.045 0.000 1.088 212 R CB 0.422 30.756 30.300 0.058 0.000 1.216 212 R HN 0.760 nan 8.270 nan 0.000 0.533 213 G N -0.506 108.311 108.800 0.028 0.000 2.488 213 G HA2 0.094 4.065 3.960 0.019 0.000 0.301 213 G HA3 0.094 4.065 3.960 0.019 0.000 0.301 213 G C -1.661 173.255 174.900 0.027 0.000 1.339 213 G CA -0.854 44.263 45.100 0.028 0.000 0.803 213 G HN 0.060 nan 8.290 nan 0.000 0.482 214 E N 0.205 120.422 120.200 0.028 0.000 2.529 214 E HA 0.244 4.605 4.350 0.019 0.000 0.259 214 E C 0.786 177.395 176.600 0.014 0.000 0.966 214 E CA 0.110 56.529 56.400 0.031 0.000 0.937 214 E CB 0.226 29.936 29.700 0.016 0.000 0.923 214 E HN 0.570 nan 8.360 nan 0.000 0.468 215 I N 0.904 121.492 120.570 0.030 0.000 3.067 215 I HA 0.592 4.774 4.170 0.019 0.000 0.312 215 I C -0.744 175.449 176.117 0.126 0.000 1.073 215 I CA -1.243 60.083 61.300 0.044 0.000 1.016 215 I CB 1.423 39.418 38.000 -0.008 0.000 1.227 215 I HN 0.162 nan 8.210 nan 0.000 0.456 216 V N 3.600 123.613 119.914 0.165 0.000 2.495 216 V HA 0.495 4.627 4.120 0.019 0.000 0.298 216 V C 0.047 176.237 176.094 0.161 0.000 1.031 216 V CA -0.477 61.976 62.300 0.256 0.000 0.871 216 V CB 1.879 33.878 31.823 0.294 0.000 0.988 216 V HN 0.511 nan 8.190 nan 0.000 0.432 217 I N 4.469 125.147 120.570 0.180 0.000 2.339 217 I HA 0.462 4.643 4.170 0.019 0.000 0.290 217 I C -0.631 175.616 176.117 0.216 0.000 0.994 217 I CA -0.754 60.668 61.300 0.202 0.000 1.191 217 I CB 1.861 40.014 38.000 0.256 0.000 1.343 217 I HN 0.270 nan 8.210 nan 0.000 0.458 218 V N 7.268 127.268 119.914 0.143 0.000 2.334 218 V HA 0.340 4.471 4.120 0.019 0.000 0.281 218 V C -0.352 175.786 176.094 0.074 0.000 1.016 218 V CA -0.565 61.778 62.300 0.073 0.000 0.832 218 V CB 1.574 33.410 31.823 0.022 0.000 0.999 218 V HN 0.416 nan 8.190 nan 0.000 0.439 219 L N 5.105 126.359 121.223 0.053 0.000 2.296 219 L HA 0.856 5.207 4.340 0.019 0.000 0.286 219 L C 0.604 177.411 176.870 -0.106 0.000 1.023 219 L CA -0.141 54.681 54.840 -0.030 0.000 0.812 219 L CB 1.395 43.380 42.059 -0.124 0.000 1.223 219 L HN 0.717 nan 8.230 nan 0.000 0.421 220 A N 3.727 126.492 122.820 -0.092 0.000 2.511 220 A HA 0.520 4.852 4.320 0.019 0.000 0.242 220 A C 0.720 178.212 177.584 -0.153 0.000 1.069 220 A CA 0.354 52.339 52.037 -0.087 0.000 0.763 220 A CB -0.365 18.607 19.000 -0.047 0.000 1.001 220 A HN 0.962 nan 8.150 nan 0.000 0.498 221 G N 0.393 109.123 108.800 -0.116 0.000 2.588 221 G HA2 0.440 4.411 3.960 0.019 0.000 0.278 221 G HA3 0.440 4.411 3.960 0.019 0.000 0.278 221 G C 0.377 175.197 174.900 -0.134 0.000 1.307 221 G CA -0.573 44.445 45.100 -0.137 0.000 1.016 221 G HN 0.876 nan 8.290 nan 0.000 0.503 222 I N 0.000 120.447 120.570 -0.204 0.000 2.984 222 I HA 0.000 4.181 4.170 0.019 0.000 0.288 222 I CA 0.000 61.133 61.300 -0.279 0.000 1.566 222 I CB 0.000 37.740 38.000 -0.433 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494