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 2ao9_1_F DATA FIRST_RESID 16 DATA SEQUENCE KLDELKQKLT AKQIQAAYLL VENELMXXXX XXKRTQDEMA NELGINRTTL DATA SEQUENCE WEWRTKNQDF IAFKSEVADS FLAEKREQVY SKLMQLILGP QPSVKAMQLY DATA SEQUENCE MQRFGLLTDK KVIEGD 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.634 176.600 0.056 0.000 0.988 16 K CA 0.000 56.303 56.287 0.026 0.000 0.838 16 K CB 0.000 32.505 32.500 0.007 0.000 1.064 17 L N 1.792 123.062 121.223 0.079 0.000 2.141 17 L HA -0.054 4.286 4.340 0.000 0.000 0.209 17 L C 0.759 177.751 176.870 0.203 0.000 1.094 17 L CA 1.829 56.773 54.840 0.175 0.000 0.763 17 L CB -0.269 41.903 42.059 0.188 0.000 0.908 17 L HN 0.268 nan 8.230 nan 0.000 0.437 18 D N -0.834 119.636 120.400 0.116 0.000 2.317 18 D HA -0.162 4.478 4.640 0.000 0.000 0.211 18 D C 1.985 178.309 176.300 0.040 0.000 0.966 18 D CA 0.496 54.541 54.000 0.075 0.000 0.876 18 D CB 0.120 40.952 40.800 0.052 0.000 0.927 18 D HN 0.352 nan 8.370 nan 0.000 0.519 19 E N 0.341 120.568 120.200 0.044 0.000 2.086 19 E HA -0.057 4.293 4.350 0.000 0.000 0.190 19 E C 1.866 178.476 176.600 0.016 0.000 0.975 19 E CA 0.347 56.760 56.400 0.023 0.000 0.813 19 E CB 0.053 29.766 29.700 0.022 0.000 0.768 19 E HN 0.241 nan 8.360 nan 0.000 0.457 20 L N 0.839 122.095 121.223 0.055 0.000 2.109 20 L HA -0.111 4.229 4.340 0.000 0.000 0.207 20 L C 2.681 179.499 176.870 -0.086 0.000 1.086 20 L CA 0.892 55.764 54.840 0.052 0.000 0.760 20 L CB -0.263 41.917 42.059 0.201 0.000 0.910 20 L HN 0.061 nan 8.230 nan 0.000 0.437 21 K N -0.169 120.151 120.400 -0.132 0.000 2.127 21 K HA -0.236 4.084 4.320 0.000 0.000 0.208 21 K C 2.098 178.562 176.600 -0.227 0.000 1.047 21 K CA 1.300 57.384 56.287 -0.339 0.000 0.927 21 K CB -0.059 32.346 32.500 -0.158 0.000 0.716 21 K HN 0.368 nan 8.250 nan 0.000 0.450 22 Q N 0.380 120.108 119.800 -0.120 0.000 2.291 22 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 22 Q C 1.148 177.089 176.000 -0.098 0.000 0.976 22 Q CA 1.197 56.947 55.803 -0.089 0.000 0.875 22 Q CB -0.006 28.701 28.738 -0.051 0.000 0.927 22 Q HN 0.314 nan 8.270 nan 0.000 0.450 23 K N -0.129 120.204 120.400 -0.112 0.000 2.417 23 K HA 0.145 4.465 4.320 0.000 0.000 0.196 23 K C -0.281 176.239 176.600 -0.134 0.000 1.023 23 K CA -0.051 56.177 56.287 -0.097 0.000 1.122 23 K CB 0.485 32.946 32.500 -0.066 0.000 0.850 23 K HN -0.040 nan 8.250 nan 0.000 0.521 24 L N 0.173 121.283 121.223 -0.188 0.000 2.323 24 L HA 0.227 4.567 4.340 0.000 0.000 0.265 24 L C 0.501 177.246 176.870 -0.209 0.000 1.012 24 L CA -0.668 54.034 54.840 -0.231 0.000 0.820 24 L CB 1.682 43.554 42.059 -0.312 0.000 1.334 24 L HN -0.002 nan 8.230 nan 0.000 0.427 25 T N -1.659 112.755 114.554 -0.232 0.000 2.828 25 T HA 0.457 4.807 4.350 0.000 0.000 0.290 25 T C 1.236 175.852 174.700 -0.140 0.000 1.019 25 T CA 0.004 62.003 62.100 -0.168 0.000 1.031 25 T CB 0.938 69.709 68.868 -0.163 0.000 1.001 25 T HN 0.654 nan 8.240 nan 0.000 0.531 26 A N 0.988 123.763 122.820 -0.074 0.000 1.940 26 A HA -0.065 4.255 4.320 0.000 0.000 0.219 26 A C 2.275 179.863 177.584 0.006 0.000 1.176 26 A CA 2.000 54.017 52.037 -0.033 0.000 0.631 26 A CB -0.944 18.050 19.000 -0.010 0.000 0.814 26 A HN 0.846 nan 8.150 nan 0.000 0.446 27 K N -0.035 120.376 120.400 0.020 0.000 2.097 27 K HA -0.098 4.222 4.320 0.000 0.000 0.205 27 K C 2.098 178.756 176.600 0.097 0.000 1.050 27 K CA 1.796 58.152 56.287 0.115 0.000 0.938 27 K CB -0.378 32.255 32.500 0.222 0.000 0.718 27 K HN 0.615 nan 8.250 nan 0.000 0.442 28 Q N -0.239 119.435 119.800 -0.212 0.000 2.124 28 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 28 Q C 2.034 178.110 176.000 0.127 0.000 0.977 28 Q CA 1.648 57.260 55.803 -0.317 0.000 0.850 28 Q CB -0.105 28.241 28.738 -0.654 0.000 0.901 28 Q HN 0.338 nan 8.270 nan 0.000 0.429 29 I N 0.366 120.957 120.570 0.035 0.000 2.179 29 I HA -0.323 3.847 4.170 0.000 0.000 0.242 29 I C 2.622 178.976 176.117 0.395 0.000 1.088 29 I CA 1.252 62.643 61.300 0.151 0.000 1.357 29 I CB -0.324 37.683 38.000 0.012 0.000 1.051 29 I HN 0.307 nan 8.210 nan 0.000 0.409 30 Q N 0.914 120.877 119.800 0.272 0.000 2.096 30 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 30 Q C 2.303 178.503 176.000 0.334 0.000 0.982 30 Q CA 2.042 58.009 55.803 0.274 0.000 0.850 30 Q CB -0.087 28.761 28.738 0.184 0.000 0.901 30 Q HN 0.577 nan 8.270 nan 0.000 0.422 31 A N 0.445 123.501 122.820 0.393 0.000 1.898 31 A HA -0.072 4.248 4.320 0.000 0.000 0.216 31 A C 2.231 180.083 177.584 0.447 0.000 1.181 31 A CA 1.521 53.837 52.037 0.464 0.000 0.620 31 A CB -0.829 18.573 19.000 0.670 0.000 0.819 31 A HN 0.532 nan 8.150 nan 0.000 0.442 32 A N -1.425 121.656 122.820 0.435 0.000 1.898 32 A HA -0.072 4.248 4.320 0.000 0.000 0.216 32 A C 2.089 179.652 177.584 -0.035 0.000 1.181 32 A CA 1.497 53.574 52.037 0.066 0.000 0.620 32 A CB -0.825 18.137 19.000 -0.062 0.000 0.819 32 A HN 0.576 nan 8.150 nan 0.000 0.442 33 Y N -1.012 119.351 120.300 0.105 0.000 2.181 33 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 33 Y C 2.276 178.156 175.900 -0.034 0.000 1.146 33 Y CA 1.513 59.632 58.100 0.032 0.000 1.164 33 Y CB -0.257 38.283 38.460 0.134 0.000 0.982 33 Y HN 0.339 nan 8.280 nan 0.000 0.515 34 L N -0.691 120.648 121.223 0.195 0.000 2.056 34 L HA -0.189 4.152 4.340 0.000 0.000 0.207 34 L C 1.943 178.833 176.870 0.033 0.000 1.078 34 L CA 1.492 56.399 54.840 0.112 0.000 0.749 34 L CB -0.888 41.255 42.059 0.139 0.000 0.901 34 L HN 0.124 nan 8.230 nan 0.000 0.433 35 L N -1.356 119.895 121.223 0.046 0.000 2.042 35 L HA -0.187 4.153 4.340 0.000 0.000 0.210 35 L C 2.493 179.296 176.870 -0.113 0.000 1.076 35 L CA 1.469 56.311 54.840 0.004 0.000 0.749 35 L CB -1.017 41.081 42.059 0.065 0.000 0.893 35 L HN 0.088 nan 8.230 nan 0.000 0.432 36 V N -0.952 118.821 119.914 -0.235 0.000 2.379 36 V HA -0.242 3.878 4.120 0.000 0.000 0.245 36 V C 2.363 178.149 176.094 -0.513 0.000 1.044 36 V CA 1.476 63.521 62.300 -0.425 0.000 1.036 36 V CB -0.514 30.925 31.823 -0.641 0.000 0.664 36 V HN 0.455 nan 8.190 nan 0.000 0.453 37 E N 0.359 120.271 120.200 -0.481 0.000 2.118 37 E HA -0.268 4.082 4.350 0.000 0.000 0.195 37 E C 2.083 178.609 176.600 -0.122 0.000 0.992 37 E CA 1.462 57.684 56.400 -0.297 0.000 0.804 37 E CB -0.280 29.375 29.700 -0.074 0.000 0.741 37 E HN 0.565 nan 8.360 nan 0.000 0.458 38 N N 0.499 119.146 118.700 -0.087 0.000 2.205 38 N HA -0.181 4.559 4.740 0.000 0.000 0.186 38 N C 1.483 176.966 175.510 -0.045 0.000 1.015 38 N CA 1.141 54.167 53.050 -0.039 0.000 0.862 38 N CB 0.203 38.679 38.487 -0.017 0.000 0.986 38 N HN 0.113 nan 8.380 nan 0.000 0.429 39 E N -0.766 119.384 120.200 -0.082 0.000 2.216 39 E HA 0.121 4.471 4.350 0.000 0.000 0.192 39 E C 1.198 177.767 176.600 -0.053 0.000 0.973 39 E CA 0.454 56.816 56.400 -0.064 0.000 0.851 39 E CB 0.352 30.006 29.700 -0.077 0.000 0.804 39 E HN 0.403 nan 8.360 nan 0.000 0.477 40 L N -0.560 120.613 121.223 -0.083 0.000 2.858 40 L HA 0.282 4.622 4.340 0.000 0.000 0.251 40 L C 0.334 177.257 176.870 0.088 0.000 1.149 40 L CA -0.111 54.725 54.840 -0.008 0.000 0.955 40 L CB 0.565 42.620 42.059 -0.008 0.000 1.289 40 L HN 0.019 nan 8.230 nan 0.000 0.542 49 R N 1.735 122.243 120.500 0.013 0.000 2.543 49 R HA 0.122 4.462 4.340 0.000 0.000 0.277 49 R C 0.270 176.579 176.300 0.016 0.000 1.074 49 R CA 0.249 56.358 56.100 0.016 0.000 1.076 49 R CB 1.137 31.449 30.300 0.020 0.000 0.993 49 R HN 0.007 nan 8.270 nan 0.000 0.459 50 T N 0.436 114.999 114.554 0.015 0.000 2.816 50 T HA -0.007 4.343 4.350 0.000 0.000 0.282 50 T C 1.357 176.069 174.700 0.020 0.000 0.993 50 T CA -0.582 61.527 62.100 0.015 0.000 0.994 50 T CB 0.936 69.810 68.868 0.009 0.000 1.025 50 T HN 0.467 nan 8.240 nan 0.000 0.529 51 Q N 1.016 120.830 119.800 0.023 0.000 2.096 51 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 51 Q C 1.830 177.838 176.000 0.012 0.000 0.982 51 Q CA 1.814 57.634 55.803 0.028 0.000 0.850 51 Q CB -0.413 28.348 28.738 0.038 0.000 0.901 51 Q HN 0.678 nan 8.270 nan 0.000 0.422 52 D N 0.605 121.007 120.400 0.002 0.000 2.117 52 D HA -0.121 4.519 4.640 0.000 0.000 0.198 52 D C 1.823 178.120 176.300 -0.004 0.000 0.982 52 D CA 0.887 54.882 54.000 -0.009 0.000 0.828 52 D CB -0.033 40.759 40.800 -0.014 0.000 0.967 52 D HN 0.374 nan 8.370 nan 0.000 0.464 53 E N -0.080 120.123 120.200 0.004 0.000 2.077 53 E HA -0.107 4.243 4.350 0.000 0.000 0.193 53 E C 2.243 178.852 176.600 0.016 0.000 0.989 53 E CA 0.758 57.164 56.400 0.009 0.000 0.800 53 E CB -0.025 29.682 29.700 0.012 0.000 0.746 53 E HN 0.281 nan 8.360 nan 0.000 0.452 54 M N 0.144 119.758 119.600 0.023 0.000 2.175 54 M HA -0.117 4.363 4.480 0.000 0.000 0.264 54 M C 2.519 178.838 176.300 0.031 0.000 1.063 54 M CA 1.266 56.589 55.300 0.037 0.000 1.119 54 M CB -0.259 32.372 32.600 0.052 0.000 1.377 54 M HN 0.124 nan 8.290 nan 0.000 0.415 55 A N 0.816 123.639 122.820 0.006 0.000 1.898 55 A HA -0.195 4.125 4.320 0.000 0.000 0.216 55 A C 1.867 179.441 177.584 -0.017 0.000 1.181 55 A CA 2.199 54.221 52.037 -0.025 0.000 0.620 55 A CB -0.973 17.993 19.000 -0.057 0.000 0.819 55 A HN 0.528 nan 8.150 nan 0.000 0.442 56 N N -0.020 118.675 118.700 -0.009 0.000 2.166 56 N HA -0.202 4.539 4.740 0.000 0.000 0.186 56 N C 1.679 177.195 175.510 0.011 0.000 1.019 56 N CA 1.937 54.985 53.050 -0.003 0.000 0.856 56 N CB -0.311 38.175 38.487 -0.003 0.000 0.993 56 N HN 0.642 nan 8.380 nan 0.000 0.426 57 E N -0.453 119.760 120.200 0.021 0.000 2.106 57 E HA -0.078 4.272 4.350 0.000 0.000 0.192 57 E C 1.582 178.209 176.600 0.045 0.000 0.984 57 E CA 0.778 57.198 56.400 0.033 0.000 0.806 57 E CB -0.035 29.689 29.700 0.041 0.000 0.750 57 E HN 0.428 nan 8.360 nan 0.000 0.458 58 L N -0.694 120.559 121.223 0.051 0.000 2.492 58 L HA 0.169 4.509 4.340 0.000 0.000 0.223 58 L C 1.314 178.217 176.870 0.055 0.000 1.132 58 L CA 0.379 55.262 54.840 0.073 0.000 0.850 58 L CB 0.165 42.284 42.059 0.101 0.000 0.966 58 L HN 0.344 nan 8.230 nan 0.000 0.454 59 G N 1.730 110.546 108.800 0.026 0.000 2.221 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 59 G C 0.107 175.007 174.900 -0.001 0.000 1.041 59 G CA 0.642 45.751 45.100 0.015 0.000 0.807 59 G HN 0.485 nan 8.290 nan 0.000 0.502 60 I N -3.009 117.540 120.570 -0.035 0.000 3.002 60 I HA 0.767 4.938 4.170 0.000 0.000 0.310 60 I C -0.072 175.977 176.117 -0.114 0.000 1.087 60 I CA -1.612 59.631 61.300 -0.094 0.000 1.017 60 I CB 1.864 39.744 38.000 -0.200 0.000 1.226 60 I HN 0.096 nan 8.210 nan 0.000 0.443 61 N N 2.257 120.877 118.700 -0.133 0.000 2.503 61 N HA 0.203 4.943 4.740 0.000 0.000 0.267 61 N C 1.006 176.425 175.510 -0.151 0.000 1.214 61 N CA -0.374 52.605 53.050 -0.118 0.000 0.959 61 N CB 1.197 39.625 38.487 -0.097 0.000 1.142 61 N HN 0.780 nan 8.380 nan 0.000 0.455 62 R N 0.275 120.708 120.500 -0.110 0.000 2.105 62 R HA -0.162 4.178 4.340 0.000 0.000 0.239 62 R C 1.502 177.752 176.300 -0.084 0.000 1.135 62 R CA 1.977 58.020 56.100 -0.094 0.000 0.967 62 R CB -1.411 28.844 30.300 -0.074 0.000 0.861 62 R HN 0.773 nan 8.270 nan 0.000 0.442 63 T N -2.126 112.368 114.554 -0.099 0.000 2.915 63 T HA -0.061 4.289 4.350 0.000 0.000 0.269 63 T C 1.821 176.510 174.700 -0.018 0.000 1.071 63 T CA 1.614 63.684 62.100 -0.049 0.000 1.132 63 T CB -0.461 68.354 68.868 -0.089 0.000 0.878 63 T HN 0.277 nan 8.240 nan 0.000 0.479 64 T N 2.054 116.484 114.554 -0.207 0.000 2.770 64 T HA 0.086 4.436 4.350 0.000 0.000 0.263 64 T C 1.749 175.947 174.700 -0.836 0.000 1.039 64 T CA 1.111 62.916 62.100 -0.491 0.000 1.142 64 T CB -0.507 68.024 68.868 -0.562 0.000 0.868 64 T HN 0.239 nan 8.240 nan 0.000 0.435 65 L N 0.221 121.077 121.223 -0.611 0.000 2.012 65 L HA -0.025 4.315 4.340 0.000 0.000 0.210 65 L C 2.091 178.854 176.870 -0.178 0.000 1.073 65 L CA 1.719 56.286 54.840 -0.456 0.000 0.748 65 L CB -0.909 41.031 42.059 -0.198 0.000 0.891 65 L HN 0.484 nan 8.230 nan 0.000 0.431 66 W N 1.252 122.417 121.300 -0.226 0.000 2.338 66 W HA -0.256 4.404 4.660 0.000 0.000 0.304 66 W C 2.469 178.935 176.519 -0.088 0.000 1.212 66 W CA 2.473 59.749 57.345 -0.114 0.000 1.264 66 W CB -0.177 29.227 29.460 -0.093 0.000 1.142 66 W HN 0.517 nan 8.180 nan 0.000 0.512 67 E N -1.147 119.032 120.200 -0.034 0.000 2.106 67 E HA -0.245 4.105 4.350 0.000 0.000 0.192 67 E C 1.880 178.426 176.600 -0.090 0.000 0.984 67 E CA 1.446 57.748 56.400 -0.163 0.000 0.806 67 E CB -1.465 28.257 29.700 0.037 0.000 0.750 67 E HN 0.279 nan 8.360 nan 0.000 0.458 68 W N 1.856 122.971 121.300 -0.308 0.000 2.355 68 W HA 0.032 4.692 4.660 0.000 0.000 0.309 68 W C 2.414 178.702 176.519 -0.385 0.000 1.206 68 W CA 0.585 57.618 57.345 -0.521 0.000 1.284 68 W CB -0.821 28.036 29.460 -1.005 0.000 1.145 68 W HN 0.085 nan 8.180 nan 0.000 0.502 69 R N -0.451 120.021 120.500 -0.048 0.000 2.152 69 R HA -0.105 4.235 4.340 0.000 0.000 0.232 69 R C 2.051 178.328 176.300 -0.038 0.000 1.117 69 R CA 2.061 58.228 56.100 0.111 0.000 0.981 69 R CB -0.587 29.760 30.300 0.079 0.000 0.870 69 R HN 0.280 nan 8.270 nan 0.000 0.451 70 T N -2.910 111.486 114.554 -0.262 0.000 3.018 70 T HA 0.162 4.512 4.350 0.000 0.000 0.246 70 T C 1.589 176.156 174.700 -0.223 0.000 1.026 70 T CA 0.036 61.929 62.100 -0.345 0.000 1.081 70 T CB 0.350 68.756 68.868 -0.771 0.000 0.970 70 T HN 0.052 nan 8.240 nan 0.000 0.475 71 K N 0.604 120.892 120.400 -0.186 0.000 2.391 71 K HA 0.266 4.586 4.320 0.000 0.000 0.197 71 K C 0.399 176.987 176.600 -0.019 0.000 1.087 71 K CA -0.207 56.020 56.287 -0.099 0.000 1.012 71 K CB 0.469 32.904 32.500 -0.108 0.000 0.925 71 K HN 0.111 nan 8.250 nan 0.000 0.547 72 N N 2.067 120.781 118.700 0.023 0.000 2.558 72 N HA 0.027 4.767 4.740 0.000 0.000 0.233 72 N C 0.478 176.052 175.510 0.106 0.000 1.038 72 N CA 0.182 53.267 53.050 0.060 0.000 0.934 72 N CB 1.004 39.514 38.487 0.039 0.000 1.175 72 N HN 0.026 nan 8.380 nan 0.000 0.512 73 Q N 1.454 121.288 119.800 0.056 0.000 2.170 73 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 73 Q C 0.480 176.514 176.000 0.056 0.000 0.976 73 Q CA 1.303 57.134 55.803 0.048 0.000 0.858 73 Q CB 0.205 28.956 28.738 0.021 0.000 0.907 73 Q HN 0.634 nan 8.270 nan 0.000 0.433 74 D N -0.246 120.187 120.400 0.056 0.000 2.149 74 D HA -0.113 4.527 4.640 0.000 0.000 0.201 74 D C 1.715 178.070 176.300 0.092 0.000 0.972 74 D CA 0.487 54.517 54.000 0.049 0.000 0.835 74 D CB -0.357 40.449 40.800 0.009 0.000 0.966 74 D HN 0.177 nan 8.370 nan 0.000 0.476 75 F N 1.812 121.743 119.950 -0.033 0.000 2.102 75 F HA -0.158 4.369 4.527 0.000 0.000 0.298 75 F C 2.204 178.041 175.800 0.061 0.000 1.105 75 F CA 1.193 59.192 58.000 -0.001 0.000 1.239 75 F CB -0.306 38.662 39.000 -0.053 0.000 0.991 75 F HN -0.175 nan 8.300 nan 0.000 0.474 76 I N 0.379 120.998 120.570 0.082 0.000 2.163 76 I HA -0.330 3.840 4.170 0.000 0.000 0.243 76 I C 2.721 178.775 176.117 -0.104 0.000 1.085 76 I CA 1.338 62.616 61.300 -0.037 0.000 1.347 76 I CB -1.022 37.008 38.000 0.050 0.000 1.044 76 I HN 0.265 nan 8.210 nan 0.000 0.408 77 A N 0.547 123.345 122.820 -0.036 0.000 1.902 77 A HA -0.253 4.067 4.320 0.000 0.000 0.217 77 A C 2.249 179.804 177.584 -0.050 0.000 1.181 77 A CA 1.513 53.530 52.037 -0.035 0.000 0.623 77 A CB -0.978 18.025 19.000 0.004 0.000 0.818 77 A HN 0.457 nan 8.150 nan 0.000 0.443 78 F N 0.718 120.560 119.950 -0.181 0.000 2.102 78 F HA -0.139 4.389 4.527 0.000 0.000 0.298 78 F C 2.172 177.797 175.800 -0.292 0.000 1.105 78 F CA 2.240 60.117 58.000 -0.206 0.000 1.239 78 F CB -0.257 38.627 39.000 -0.194 0.000 0.991 78 F HN 0.208 nan 8.300 nan 0.000 0.474 79 K N -0.156 119.972 120.400 -0.453 0.000 2.063 79 K HA -0.170 4.150 4.320 0.000 0.000 0.208 79 K C 2.235 178.570 176.600 -0.443 0.000 1.048 79 K CA 1.753 57.696 56.287 -0.573 0.000 0.928 79 K CB -0.346 31.786 32.500 -0.613 0.000 0.713 79 K HN 0.262 nan 8.250 nan 0.000 0.442 80 S N 0.654 116.169 115.700 -0.308 0.000 2.382 80 S HA -0.132 4.338 4.470 0.000 0.000 0.228 80 S C 1.653 176.116 174.600 -0.228 0.000 1.027 80 S CA 1.318 59.387 58.200 -0.218 0.000 0.991 80 S CB -0.233 62.881 63.200 -0.143 0.000 0.823 80 S HN 0.336 nan 8.310 nan 0.000 0.469 81 E N 1.075 121.106 120.200 -0.281 0.000 2.077 81 E HA -0.100 4.250 4.350 0.000 0.000 0.193 81 E C 2.185 178.589 176.600 -0.326 0.000 0.989 81 E CA 1.271 57.510 56.400 -0.269 0.000 0.800 81 E CB -0.410 29.132 29.700 -0.265 0.000 0.746 81 E HN 0.423 nan 8.360 nan 0.000 0.452 82 V N -1.156 118.431 119.914 -0.544 0.000 2.548 82 V HA -0.035 4.085 4.120 0.000 0.000 0.249 82 V C 2.100 178.089 176.094 -0.175 0.000 1.055 82 V CA 1.682 63.709 62.300 -0.455 0.000 1.065 82 V CB -0.674 30.617 31.823 -0.886 0.000 0.681 82 V HN 0.228 nan 8.190 nan 0.000 0.462 83 A N 0.738 123.411 122.820 -0.244 0.000 1.908 83 A HA -0.242 4.078 4.320 0.000 0.000 0.218 83 A C 1.933 179.489 177.584 -0.046 0.000 1.181 83 A CA 2.173 54.123 52.037 -0.143 0.000 0.627 83 A CB -0.955 17.944 19.000 -0.167 0.000 0.818 83 A HN 0.595 nan 8.150 nan 0.000 0.445 84 D N -0.601 119.752 120.400 -0.078 0.000 2.123 84 D HA -0.110 4.530 4.640 0.000 0.000 0.196 84 D C 2.234 178.518 176.300 -0.026 0.000 0.992 84 D CA 1.539 55.507 54.000 -0.053 0.000 0.833 84 D CB -0.413 40.344 40.800 -0.072 0.000 0.954 84 D HN 0.397 nan 8.370 nan 0.000 0.455 85 S N -0.734 114.954 115.700 -0.020 0.000 2.356 85 S HA -0.132 4.338 4.470 0.000 0.000 0.223 85 S C 1.879 176.461 174.600 -0.031 0.000 1.032 85 S CA 0.702 58.883 58.200 -0.032 0.000 1.005 85 S CB -0.371 62.804 63.200 -0.041 0.000 0.867 85 S HN 0.094 nan 8.310 nan 0.000 0.449 86 F N 1.244 121.143 119.950 -0.086 0.000 2.126 86 F HA -0.036 4.491 4.527 0.000 0.000 0.299 86 F C 2.078 177.842 175.800 -0.059 0.000 1.096 86 F CA 1.006 58.971 58.000 -0.059 0.000 1.255 86 F CB -0.658 38.306 39.000 -0.060 0.000 0.997 86 F HN 0.244 nan 8.300 nan 0.000 0.479 87 L N 0.237 121.525 121.223 0.108 0.000 2.046 87 L HA -0.120 4.221 4.340 0.000 0.000 0.208 87 L C 2.428 179.287 176.870 -0.019 0.000 1.077 87 L CA 1.918 56.776 54.840 0.030 0.000 0.747 87 L CB -1.159 40.903 42.059 0.005 0.000 0.896 87 L HN 0.065 nan 8.230 nan 0.000 0.432 88 A N -1.081 121.716 122.820 -0.038 0.000 1.940 88 A HA -0.243 4.077 4.320 0.000 0.000 0.219 88 A C 2.280 179.808 177.584 -0.094 0.000 1.176 88 A CA 1.728 53.723 52.037 -0.070 0.000 0.631 88 A CB -0.715 18.243 19.000 -0.070 0.000 0.814 88 A HN 0.539 nan 8.150 nan 0.000 0.446 89 E N 0.322 120.464 120.200 -0.096 0.000 2.333 89 E HA -0.151 4.199 4.350 0.000 0.000 0.198 89 E C 0.843 177.385 176.600 -0.096 0.000 1.007 89 E CA 0.752 57.084 56.400 -0.113 0.000 0.845 89 E CB -0.080 29.526 29.700 -0.157 0.000 0.766 89 E HN 0.437 nan 8.360 nan 0.000 0.507 90 K N 0.449 120.803 120.400 -0.078 0.000 2.487 90 K HA -0.009 4.311 4.320 0.000 0.000 0.192 90 K C 1.778 178.303 176.600 -0.125 0.000 1.027 90 K CA -0.063 56.182 56.287 -0.070 0.000 1.054 90 K CB 0.016 32.496 32.500 -0.034 0.000 0.824 90 K HN 0.121 nan 8.250 nan 0.000 0.510 91 R N 1.716 122.100 120.500 -0.195 0.000 2.083 91 R HA -0.183 4.157 4.340 0.000 0.000 0.237 91 R C 1.134 177.133 176.300 -0.501 0.000 1.137 91 R CA 1.733 57.611 56.100 -0.368 0.000 0.951 91 R CB 0.192 30.225 30.300 -0.444 0.000 0.851 91 R HN 0.045 nan 8.270 nan 0.000 0.434 92 E N 0.447 120.450 120.200 -0.329 0.000 2.153 92 E HA -0.178 4.172 4.350 0.000 0.000 0.194 92 E C 2.052 178.630 176.600 -0.037 0.000 0.988 92 E CA 1.232 57.528 56.400 -0.174 0.000 0.811 92 E CB -0.068 29.596 29.700 -0.061 0.000 0.746 92 E HN 0.459 nan 8.360 nan 0.000 0.466 93 Q N -0.056 119.715 119.800 -0.047 0.000 2.084 93 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 93 Q C 2.217 178.233 176.000 0.028 0.000 0.978 93 Q CA 1.532 57.335 55.803 0.000 0.000 0.844 93 Q CB -0.103 28.630 28.738 -0.007 0.000 0.898 93 Q HN 0.193 nan 8.270 nan 0.000 0.426 94 V N 0.129 120.044 119.914 0.001 0.000 2.295 94 V HA -0.267 3.853 4.120 0.000 0.000 0.246 94 V C 1.980 178.191 176.094 0.195 0.000 1.049 94 V CA 1.646 63.982 62.300 0.061 0.000 1.024 94 V CB -0.788 31.049 31.823 0.023 0.000 0.648 94 V HN 0.337 nan 8.190 nan 0.000 0.447 95 Y N 0.501 120.819 120.300 0.029 0.000 2.207 95 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 95 Y C 2.993 178.927 175.900 0.058 0.000 1.156 95 Y CA 1.303 59.434 58.100 0.052 0.000 1.182 95 Y CB -1.246 37.247 38.460 0.054 0.000 0.979 95 Y HN 0.290 nan 8.280 nan 0.000 0.521 96 S N -0.275 115.550 115.700 0.208 0.000 2.356 96 S HA -0.150 4.320 4.470 0.000 0.000 0.223 96 S C 2.154 176.812 174.600 0.097 0.000 1.032 96 S CA 1.168 59.445 58.200 0.128 0.000 1.005 96 S CB -0.015 63.237 63.200 0.088 0.000 0.867 96 S HN 0.266 nan 8.310 nan 0.000 0.449 97 K N 0.970 121.425 120.400 0.092 0.000 2.057 97 K HA -0.039 4.281 4.320 0.000 0.000 0.207 97 K C 2.104 178.747 176.600 0.073 0.000 1.049 97 K CA 0.858 57.187 56.287 0.069 0.000 0.931 97 K CB -1.085 31.451 32.500 0.060 0.000 0.714 97 K HN 0.400 nan 8.250 nan 0.000 0.440 98 L N 1.034 122.318 121.223 0.102 0.000 2.012 98 L HA -0.154 4.186 4.340 0.000 0.000 0.210 98 L C 2.233 179.144 176.870 0.069 0.000 1.073 98 L CA 1.642 56.539 54.840 0.095 0.000 0.748 98 L CB -0.362 41.776 42.059 0.131 0.000 0.891 98 L HN 0.076 nan 8.230 nan 0.000 0.431 99 M N -1.181 118.462 119.600 0.073 0.000 2.229 99 M HA -0.177 4.303 4.480 0.000 0.000 0.264 99 M C 2.259 178.568 176.300 0.015 0.000 1.063 99 M CA 1.445 56.765 55.300 0.033 0.000 1.114 99 M CB -1.168 31.459 32.600 0.046 0.000 1.387 99 M HN 0.415 nan 8.290 nan 0.000 0.420 100 Q N -0.130 119.688 119.800 0.030 0.000 2.096 100 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 100 Q C 2.004 178.011 176.000 0.012 0.000 0.982 100 Q CA 1.166 56.981 55.803 0.020 0.000 0.850 100 Q CB -0.209 28.546 28.738 0.027 0.000 0.901 100 Q HN 0.304 nan 8.270 nan 0.000 0.422 101 L N -0.068 121.165 121.223 0.018 0.000 2.141 101 L HA -0.145 4.195 4.340 0.000 0.000 0.209 101 L C 1.993 178.862 176.870 -0.001 0.000 1.094 101 L CA 1.474 56.322 54.840 0.012 0.000 0.763 101 L CB -0.319 41.754 42.059 0.022 0.000 0.908 101 L HN 0.236 nan 8.230 nan 0.000 0.437 102 I N -1.370 119.193 120.570 -0.011 0.000 2.333 102 I HA -0.222 3.949 4.170 0.000 0.000 0.246 102 I C 1.640 177.730 176.117 -0.044 0.000 1.106 102 I CA 1.090 62.367 61.300 -0.038 0.000 1.411 102 I CB -0.064 37.888 38.000 -0.080 0.000 1.082 102 I HN 0.118 nan 8.210 nan 0.000 0.420 103 L N 0.255 121.455 121.223 -0.038 0.000 2.628 103 L HA 0.276 4.616 4.340 0.000 0.000 0.229 103 L C 1.295 178.152 176.870 -0.021 0.000 1.137 103 L CA -0.433 54.385 54.840 -0.037 0.000 0.909 103 L CB -0.505 41.530 42.059 -0.040 0.000 1.137 103 L HN 0.135 nan 8.230 nan 0.000 0.470 104 G N 0.622 109.414 108.800 -0.014 0.000 2.588 104 G HA2 0.227 4.187 3.960 0.000 0.000 0.278 104 G HA3 0.227 4.187 3.960 0.000 0.000 0.278 104 G C -1.764 173.132 174.900 -0.008 0.000 1.307 104 G CA -0.640 44.456 45.100 -0.007 0.000 1.016 104 G HN -0.020 nan 8.290 nan 0.000 0.503 105 P HA 0.056 nan 4.420 nan 0.000 0.233 105 P C 0.232 177.529 177.300 -0.004 0.000 1.167 105 P CA 0.840 63.938 63.100 -0.004 0.000 0.770 105 P CB 0.396 32.094 31.700 -0.002 0.000 0.837 106 Q N 0.457 120.255 119.800 -0.003 0.000 2.907 106 Q HA 0.260 4.600 4.340 0.000 0.000 0.262 106 Q C -2.446 173.551 176.000 -0.004 0.000 0.997 106 Q CA -2.056 53.745 55.803 -0.003 0.000 0.797 106 Q CB 0.996 29.734 28.738 0.000 0.000 1.228 106 Q HN 0.132 nan 8.270 nan 0.000 0.466 107 P HA -0.106 nan 4.420 nan 0.000 0.261 107 P C -0.338 176.958 177.300 -0.007 0.000 1.183 107 P CA 0.401 63.493 63.100 -0.013 0.000 0.761 107 P CB 0.974 32.662 31.700 -0.020 0.000 0.785 108 S N 2.698 118.396 115.700 -0.004 0.000 2.430 108 S HA 0.179 4.649 4.470 0.000 0.000 0.289 108 S C 1.354 175.958 174.600 0.006 0.000 1.143 108 S CA -0.809 57.394 58.200 0.004 0.000 1.067 108 S CB 0.092 63.298 63.200 0.011 0.000 0.964 108 S HN 0.149 nan 8.310 nan 0.000 0.485 109 V N 5.890 125.808 119.914 0.007 0.000 2.407 109 V HA -0.099 4.021 4.120 0.000 0.000 0.248 109 V C 2.613 178.720 176.094 0.021 0.000 1.055 109 V CA 1.956 64.263 62.300 0.011 0.000 1.049 109 V CB -0.778 31.050 31.823 0.010 0.000 0.662 109 V HN 0.804 nan 8.190 nan 0.000 0.455 110 K N 1.543 121.956 120.400 0.021 0.000 2.097 110 K HA -0.089 4.232 4.320 0.000 0.000 0.206 110 K C 2.033 178.655 176.600 0.037 0.000 1.049 110 K CA 1.824 58.127 56.287 0.026 0.000 0.933 110 K CB -0.767 31.746 32.500 0.022 0.000 0.717 110 K HN 0.387 nan 8.250 nan 0.000 0.442 111 A N 0.471 123.314 122.820 0.037 0.000 1.930 111 A HA -0.110 4.210 4.320 0.000 0.000 0.217 111 A C 2.205 179.835 177.584 0.077 0.000 1.175 111 A CA 1.790 53.858 52.037 0.052 0.000 0.627 111 A CB -0.492 18.533 19.000 0.041 0.000 0.815 111 A HN 0.400 nan 8.150 nan 0.000 0.443 112 M N -0.929 118.703 119.600 0.054 0.000 2.117 112 M HA -0.228 4.252 4.480 0.000 0.000 0.262 112 M C 2.494 178.867 176.300 0.122 0.000 1.065 112 M CA 1.991 57.333 55.300 0.069 0.000 1.114 112 M CB -0.401 32.211 32.600 0.021 0.000 1.361 112 M HN 0.660 nan 8.290 nan 0.000 0.408 113 Q N 1.151 120.999 119.800 0.081 0.000 2.061 113 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 113 Q C 1.960 178.009 176.000 0.081 0.000 0.984 113 Q CA 1.503 57.350 55.803 0.074 0.000 0.846 113 Q CB -0.138 28.627 28.738 0.045 0.000 0.902 113 Q HN 0.552 nan 8.270 nan 0.000 0.421 114 L N -0.289 120.981 121.223 0.077 0.000 2.046 114 L HA -0.203 4.137 4.340 0.000 0.000 0.208 114 L C 2.521 179.422 176.870 0.053 0.000 1.077 114 L CA 1.534 56.405 54.840 0.052 0.000 0.747 114 L CB -0.825 41.265 42.059 0.052 0.000 0.896 114 L HN 0.349 nan 8.230 nan 0.000 0.432 115 Y N 0.769 121.071 120.300 0.004 0.000 2.081 115 Y HA -0.336 4.214 4.550 0.000 0.000 0.280 115 Y C 2.683 178.650 175.900 0.112 0.000 1.163 115 Y CA 1.936 60.059 58.100 0.039 0.000 1.135 115 Y CB -0.216 38.281 38.460 0.061 0.000 0.970 115 Y HN 0.016 nan 8.280 nan 0.000 0.498 116 M N -0.160 119.597 119.600 0.262 0.000 2.159 116 M HA -0.287 4.193 4.480 0.000 0.000 0.263 116 M C 2.212 178.542 176.300 0.050 0.000 1.063 116 M CA 1.948 57.358 55.300 0.184 0.000 1.110 116 M CB -0.297 32.411 32.600 0.179 0.000 1.374 116 M HN 0.372 nan 8.290 nan 0.000 0.411 117 Q N -0.635 119.167 119.800 0.003 0.000 2.172 117 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 117 Q C 2.020 177.939 176.000 -0.134 0.000 0.964 117 Q CA 0.987 56.765 55.803 -0.042 0.000 0.855 117 Q CB -0.163 28.558 28.738 -0.028 0.000 0.918 117 Q HN 0.276 nan 8.270 nan 0.000 0.444 118 R N 0.444 120.787 120.500 -0.262 0.000 2.117 118 R HA -0.154 4.186 4.340 0.000 0.000 0.243 118 R C 0.794 176.696 176.300 -0.662 0.000 1.143 118 R CA 1.594 57.376 56.100 -0.530 0.000 0.968 118 R CB -0.210 29.595 30.300 -0.826 0.000 0.863 118 R HN 0.177 nan 8.270 nan 0.000 0.444 119 F N -0.794 119.026 119.950 -0.216 0.000 2.639 119 F HA 0.383 4.910 4.527 0.000 0.000 0.302 119 F C 1.254 176.994 175.800 -0.099 0.000 1.097 119 F CA 0.165 58.058 58.000 -0.177 0.000 1.294 119 F CB 0.590 39.440 39.000 -0.251 0.000 1.027 119 F HN 0.223 nan 8.300 nan 0.000 0.550 120 G N 1.224 110.035 108.800 0.019 0.000 2.295 120 G HA2 -0.290 3.670 3.960 0.000 0.000 0.287 120 G HA3 -0.290 3.670 3.960 0.000 0.000 0.287 120 G C 0.801 175.725 174.900 0.040 0.000 1.055 120 G CA 0.470 45.581 45.100 0.019 0.000 0.922 120 G HN 0.472 nan 8.290 nan 0.000 0.503 121 L N -1.356 119.900 121.223 0.055 0.000 2.529 121 L HA 0.331 4.671 4.340 0.000 0.000 0.223 121 L C 1.380 178.276 176.870 0.043 0.000 1.113 121 L CA 0.257 55.132 54.840 0.058 0.000 0.861 121 L CB -0.033 42.078 42.059 0.086 0.000 1.012 121 L HN 0.252 nan 8.230 nan 0.000 0.461 122 L N -0.129 121.115 121.223 0.035 0.000 2.309 122 L HA 0.376 4.717 4.340 0.000 0.000 0.282 122 L C -0.235 176.646 176.870 0.018 0.000 1.036 122 L CA -0.184 54.672 54.840 0.028 0.000 0.806 122 L CB 1.587 43.663 42.059 0.028 0.000 1.220 122 L HN -0.153 nan 8.230 nan 0.000 0.429 123 T N 1.343 115.907 114.554 0.016 0.000 2.770 123 T HA 0.275 4.625 4.350 0.000 0.000 0.283 123 T C -0.678 174.028 174.700 0.010 0.000 0.988 123 T CA -0.686 61.421 62.100 0.011 0.000 0.957 123 T CB 0.922 69.796 68.868 0.011 0.000 0.930 123 T HN 0.567 nan 8.240 nan 0.000 0.443 124 D N 2.634 123.039 120.400 0.007 0.000 2.233 124 D HA 0.284 4.924 4.640 0.000 0.000 0.240 124 D C -0.349 175.953 176.300 0.005 0.000 1.074 124 D CA -0.796 53.208 54.000 0.006 0.000 0.838 124 D CB 1.482 42.285 40.800 0.005 0.000 1.124 124 D HN 0.321 nan 8.370 nan 0.000 0.475 125 K N 2.061 122.464 120.400 0.005 0.000 2.274 125 K HA 0.308 4.628 4.320 0.000 0.000 0.262 125 K C -0.845 175.757 176.600 0.003 0.000 0.961 125 K CA -0.813 55.476 56.287 0.004 0.000 0.833 125 K CB 0.904 33.407 32.500 0.004 0.000 1.102 125 K HN 0.122 nan 8.250 nan 0.000 0.436 126 K N 3.037 123.439 120.400 0.003 0.000 2.292 126 K HA 0.361 4.681 4.320 0.000 0.000 0.257 126 K C -1.110 175.491 176.600 0.002 0.000 0.940 126 K CA -0.830 55.458 56.287 0.002 0.000 0.811 126 K CB 2.133 34.634 32.500 0.002 0.000 1.120 126 K HN 0.335 nan 8.250 nan 0.000 0.428 127 V N 4.748 124.663 119.914 0.002 0.000 2.370 127 V HA 0.381 4.501 4.120 0.000 0.000 0.283 127 V C -0.022 176.073 176.094 0.001 0.000 1.023 127 V CA -0.831 61.470 62.300 0.001 0.000 0.857 127 V CB 1.211 33.035 31.823 0.002 0.000 0.985 127 V HN 0.519 nan 8.190 nan 0.000 0.443 128 I N 4.539 125.110 120.570 0.001 0.000 2.404 128 I HA 0.598 4.768 4.170 0.000 0.000 0.293 128 I C -0.035 176.083 176.117 0.001 0.000 0.992 128 I CA -0.364 60.937 61.300 0.001 0.000 1.149 128 I CB 1.711 39.711 38.000 0.001 0.000 1.315 128 I HN 0.759 nan 8.210 nan 0.000 0.446 129 E N 3.510 123.710 120.200 0.001 0.000 2.340 129 E HA 0.692 5.042 4.350 0.000 0.000 0.273 129 E C -0.518 176.082 176.600 0.001 0.000 0.891 129 E CA -0.489 55.911 56.400 0.001 0.000 0.757 129 E CB 2.829 32.530 29.700 0.001 0.000 1.231 129 E HN 0.862 nan 8.360 nan 0.000 0.439 130 G N 2.739 111.539 108.800 0.000 0.000 2.278 130 G HA2 0.039 3.999 3.960 0.000 0.000 0.265 130 G HA3 0.039 3.999 3.960 0.000 0.000 0.265 130 G C -1.380 173.521 174.900 0.000 0.000 1.329 130 G CA -0.179 44.921 45.100 0.000 0.000 1.017 130 G HN 0.732 nan 8.290 nan 0.000 0.472 131 D N 0.000 120.400 120.400 0.000 0.000 6.856 131 D HA 0.000 4.640 4.640 0.000 0.000 0.175 131 D CA 0.000 54.000 54.000 0.000 0.000 0.868 131 D CB 0.000 40.800 40.800 0.000 0.000 0.688 131 D HN 0.000 nan 8.370 nan 0.000 0.683