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 3kjj_1_G DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.285 176.300 -0.024 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.805 40.800 0.009 0.000 0.688 3 I N 1.017 121.552 120.570 -0.058 0.000 2.353 3 I HA 0.434 4.604 4.170 0.000 0.000 0.293 3 I C 0.413 176.378 176.117 -0.253 0.000 0.992 3 I CA -0.595 60.585 61.300 -0.200 0.000 1.268 3 I CB 1.392 39.184 38.000 -0.347 0.000 1.387 3 I HN 0.026 nan 8.210 nan 0.000 0.478 4 R N 5.481 125.816 120.500 -0.275 0.000 2.445 4 R HA 0.483 4.823 4.340 0.000 0.000 0.308 4 R C -1.770 174.303 176.300 -0.378 0.000 0.961 4 R CA -0.502 55.438 56.100 -0.265 0.000 0.862 4 R CB 1.090 31.289 30.300 -0.168 0.000 1.144 4 R HN 0.447 nan 8.270 nan 0.000 0.447 5 Y N 3.961 124.141 120.300 -0.200 0.000 2.377 5 Y HA 0.431 4.981 4.550 0.000 0.000 0.339 5 Y C -0.696 175.062 175.900 -0.237 0.000 1.011 5 Y CA -0.586 57.459 58.100 -0.091 0.000 1.093 5 Y CB 1.472 39.904 38.460 -0.047 0.000 1.201 5 Y HN 0.406 nan 8.280 nan 0.000 0.455 6 F N 0.410 120.450 119.950 0.150 0.000 2.507 6 F HA 0.553 5.080 4.527 0.000 0.000 0.325 6 F C 0.724 176.548 175.800 0.040 0.000 1.116 6 F CA -1.222 56.867 58.000 0.149 0.000 0.930 6 F CB 2.198 41.310 39.000 0.186 0.000 1.146 6 F HN 0.722 nan 8.300 nan 0.000 0.447 7 G N 1.885 110.905 108.800 0.366 0.000 2.350 7 G HA2 -0.246 3.714 3.960 0.000 0.000 0.298 7 G HA3 -0.246 3.714 3.960 0.000 0.000 0.298 7 G C -0.127 174.798 174.900 0.042 0.000 1.037 7 G CA -0.049 45.219 45.100 0.279 0.000 1.074 7 G HN 0.676 nan 8.290 nan 0.000 0.511 8 T N 1.078 115.650 114.554 0.030 0.000 2.834 8 T HA 0.516 4.866 4.350 0.000 0.000 0.298 8 T C 1.085 175.701 174.700 -0.139 0.000 0.966 8 T CA 0.719 62.779 62.100 -0.066 0.000 1.141 8 T CB 1.153 69.983 68.868 -0.065 0.000 0.905 8 T HN 1.006 nan 8.240 nan 0.000 0.535 9 T N 1.016 115.404 114.554 -0.277 0.000 2.919 9 T HA 0.477 4.827 4.350 0.000 0.000 0.282 9 T C -1.863 172.720 174.700 -0.195 0.000 1.020 9 T CA -2.091 59.843 62.100 -0.275 0.000 0.994 9 T CB 0.993 69.578 68.868 -0.471 0.000 1.180 9 T HN 0.140 nan 8.240 nan 0.000 0.566 10 P HA 0.087 nan 4.420 nan 0.000 0.225 10 P C 1.139 178.408 177.300 -0.051 0.000 1.148 10 P CA 0.726 63.780 63.100 -0.077 0.000 0.779 10 P CB 0.127 31.800 31.700 -0.044 0.000 0.780 11 R N -1.662 118.806 120.500 -0.054 0.000 2.342 11 R HA 0.124 4.464 4.340 0.000 0.000 0.204 11 R C -0.157 176.248 176.300 0.175 0.000 0.882 11 R CA 0.139 56.285 56.100 0.076 0.000 1.041 11 R CB 0.649 31.055 30.300 0.176 0.000 1.188 11 R HN 0.199 nan 8.270 nan 0.000 0.598 12 Y N -3.078 117.224 120.300 0.002 0.000 2.713 12 Y HA 0.606 5.156 4.550 0.000 0.000 0.335 12 Y C -1.576 174.329 175.900 0.008 0.000 1.222 12 Y CA -1.299 56.805 58.100 0.006 0.000 1.061 12 Y CB 0.985 39.448 38.460 0.004 0.000 1.314 12 Y HN -0.256 nan 8.280 nan 0.000 0.453 13 S N 1.597 117.402 115.700 0.175 0.000 2.475 13 S HA 0.231 4.701 4.470 0.000 0.000 0.298 13 S C 0.430 175.121 174.600 0.152 0.000 1.119 13 S CA -0.822 57.440 58.200 0.104 0.000 1.085 13 S CB 1.523 64.848 63.200 0.207 0.000 1.028 13 S HN 0.728 nan 8.310 nan 0.000 0.489 14 E N 1.196 121.346 120.200 -0.084 0.000 2.204 14 E HA -0.028 4.322 4.350 0.000 0.000 0.195 14 E C 0.525 176.847 176.600 -0.463 0.000 0.990 14 E CA 0.625 56.787 56.400 -0.397 0.000 0.821 14 E CB 0.101 29.099 29.700 -1.170 0.000 0.750 14 E HN 0.635 nan 8.360 nan 0.000 0.477 15 A N 0.085 122.747 122.820 -0.262 0.000 2.547 15 A HA 0.532 4.852 4.320 0.000 0.000 0.297 15 A C -1.105 176.612 177.584 0.222 0.000 1.056 15 A CA -0.606 51.385 52.037 -0.078 0.000 0.688 15 A CB 1.893 20.736 19.000 -0.261 0.000 1.282 15 A HN -0.071 nan 8.150 nan 0.000 0.400 16 V N 1.102 121.142 119.914 0.210 0.000 2.577 16 V HA 0.772 4.892 4.120 0.000 0.000 0.303 16 V C 0.509 176.730 176.094 0.213 0.000 1.042 16 V CA -0.049 62.360 62.300 0.182 0.000 0.872 16 V CB 2.008 33.867 31.823 0.060 0.000 0.998 16 V HN 1.397 nan 8.190 nan 0.000 0.423 17 G N 2.714 111.634 108.800 0.199 0.000 2.470 17 G HA2 0.818 4.778 3.960 0.000 0.000 0.320 17 G HA3 0.818 4.778 3.960 0.000 0.000 0.320 17 G C -0.768 174.180 174.900 0.080 0.000 1.245 17 G CA -0.281 44.929 45.100 0.183 0.000 0.935 17 G HN 1.242 nan 8.290 nan 0.000 0.476 18 A N 2.275 125.158 122.820 0.105 0.000 2.488 18 A HA 0.693 5.013 4.320 0.000 0.000 0.295 18 A C 0.261 177.895 177.584 0.083 0.000 1.045 18 A CA -0.407 51.670 52.037 0.067 0.000 0.703 18 A CB 0.576 19.601 19.000 0.042 0.000 1.271 18 A HN 1.492 nan 8.150 nan 0.000 0.400 19 N N 1.059 119.792 118.700 0.055 0.000 2.714 19 N HA -0.210 4.530 4.740 0.000 0.000 0.253 19 N C 1.153 176.689 175.510 0.044 0.000 1.024 19 N CA 1.397 54.476 53.050 0.048 0.000 0.726 19 N CB -0.572 37.946 38.487 0.053 0.000 0.908 19 N HN 2.526 nan 8.380 nan 0.000 0.542 20 G N -0.773 108.048 108.800 0.035 0.000 2.347 20 G HA2 -0.333 3.627 3.960 0.000 0.000 0.247 20 G HA3 -0.333 3.627 3.960 0.000 0.000 0.247 20 G C 0.216 175.114 174.900 -0.005 0.000 1.037 20 G CA 0.662 45.773 45.100 0.018 0.000 0.622 20 G HN 0.391 nan 8.290 nan 0.000 0.521 21 L N 0.780 122.000 121.223 -0.004 0.000 2.375 21 L HA 0.681 5.021 4.340 0.000 0.000 0.271 21 L C 0.465 177.269 176.870 -0.109 0.000 1.107 21 L CA -0.660 54.115 54.840 -0.107 0.000 0.806 21 L CB 1.272 43.253 42.059 -0.130 0.000 1.146 21 L HN 0.129 nan 8.230 nan 0.000 0.447 22 I N 1.826 122.242 120.570 -0.257 0.000 2.466 22 I HA 0.319 4.489 4.170 0.000 0.000 0.289 22 I C -1.056 174.866 176.117 -0.325 0.000 1.026 22 I CA -0.171 61.034 61.300 -0.159 0.000 1.078 22 I CB 1.759 39.686 38.000 -0.123 0.000 1.249 22 I HN 0.282 nan 8.210 nan 0.000 0.429 23 F N 6.430 126.378 119.950 -0.005 0.000 2.402 23 F HA 0.497 5.024 4.527 0.000 0.000 0.355 23 F C -0.092 175.692 175.800 -0.026 0.000 1.123 23 F CA -0.534 57.465 58.000 -0.002 0.000 1.021 23 F CB 1.143 40.148 39.000 0.009 0.000 1.160 23 F HN 0.100 nan 8.300 nan 0.000 0.451 24 L N 2.450 123.727 121.223 0.090 0.000 2.334 24 L HA 0.396 4.736 4.340 0.000 0.000 0.277 24 L C 0.611 177.494 176.870 0.022 0.000 1.075 24 L CA -0.647 54.192 54.840 -0.001 0.000 0.804 24 L CB 1.303 43.348 42.059 -0.024 0.000 1.174 24 L HN 0.537 nan 8.230 nan 0.000 0.438 25 S N 0.955 116.627 115.700 -0.046 0.000 2.576 25 S HA 0.167 4.637 4.470 0.000 0.000 0.272 25 S C 0.679 175.233 174.600 -0.077 0.000 1.352 25 S CA -0.161 57.997 58.200 -0.070 0.000 1.021 25 S CB 1.034 64.153 63.200 -0.136 0.000 0.887 25 S HN 0.792 nan 8.310 nan 0.000 0.542 29 P HA 0.423 nan 4.420 nan 0.000 0.271 29 P C -0.035 177.153 177.300 -0.187 0.000 1.216 29 P CA 0.273 63.173 63.100 -0.334 0.000 0.776 29 P CB 0.679 32.254 31.700 -0.207 0.000 0.881 30 E N 0.589 120.758 120.200 -0.052 0.000 2.465 30 E HA 0.130 4.480 4.350 0.000 0.000 0.209 30 E C 0.079 176.715 176.600 0.060 0.000 0.951 30 E CA 0.159 56.583 56.400 0.040 0.000 0.997 30 E CB 0.360 30.082 29.700 0.037 0.000 1.025 30 E HN 0.477 nan 8.360 nan 0.000 0.500 31 N N 0.057 118.777 118.700 0.034 0.000 2.357 31 N HA 0.455 5.195 4.740 0.000 0.000 0.284 31 N C -0.384 175.148 175.510 0.037 0.000 1.236 31 N CA 0.066 53.139 53.050 0.039 0.000 0.774 31 N CB 2.287 40.788 38.487 0.023 0.000 1.534 31 N HN 0.130 nan 8.380 nan 0.000 0.478 32 G N 0.555 109.381 108.800 0.043 0.000 2.692 32 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 32 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 32 G C 0.196 175.130 174.900 0.057 0.000 1.243 32 G CA 0.095 45.219 45.100 0.039 0.000 0.782 32 G HN 0.753 nan 8.290 nan 0.000 0.625 33 E N -1.105 119.125 120.200 0.050 0.000 2.367 33 E HA 0.202 4.552 4.350 0.000 0.000 0.204 33 E C 1.426 178.057 176.600 0.052 0.000 0.840 33 E CA 0.568 57.002 56.400 0.056 0.000 1.051 33 E CB 0.157 29.885 29.700 0.045 0.000 1.051 33 E HN 1.026 nan 8.360 nan 0.000 0.509 34 T N -1.349 113.228 114.554 0.039 0.000 2.882 34 T HA 0.533 4.883 4.350 0.000 0.000 0.287 34 T C 1.319 176.040 174.700 0.034 0.000 1.014 34 T CA -0.144 61.976 62.100 0.035 0.000 1.049 34 T CB 1.770 70.654 68.868 0.027 0.000 1.001 34 T HN 0.156 nan 8.240 nan 0.000 0.525 35 A N 1.679 124.519 122.820 0.033 0.000 1.908 35 A HA 0.096 4.416 4.320 0.000 0.000 0.218 35 A C 2.664 180.258 177.584 0.016 0.000 1.181 35 A CA 2.099 54.153 52.037 0.029 0.000 0.627 35 A CB -1.601 17.418 19.000 0.032 0.000 0.818 35 A HN 1.288 nan 8.150 nan 0.000 0.445 36 A N -0.283 122.546 122.820 0.016 0.000 1.865 36 A HA -0.207 4.113 4.320 0.000 0.000 0.217 36 A C 1.933 179.520 177.584 0.005 0.000 1.191 36 A CA 1.845 53.888 52.037 0.011 0.000 0.623 36 A CB -0.633 18.375 19.000 0.014 0.000 0.826 36 A HN 0.628 nan 8.150 nan 0.000 0.444 37 E N -0.461 119.744 120.200 0.009 0.000 2.077 37 E HA -0.212 4.138 4.350 0.000 0.000 0.193 37 E C 2.366 178.964 176.600 -0.004 0.000 0.989 37 E CA 1.427 57.831 56.400 0.006 0.000 0.800 37 E CB -0.174 29.536 29.700 0.015 0.000 0.746 37 E HN 0.715 nan 8.360 nan 0.000 0.452 38 Q N -0.068 119.731 119.800 -0.001 0.000 2.046 38 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 38 Q C 2.311 178.281 176.000 -0.050 0.000 0.975 38 Q CA 1.649 57.440 55.803 -0.019 0.000 0.836 38 Q CB -0.125 28.613 28.738 -0.000 0.000 0.896 38 Q HN 0.258 nan 8.270 nan 0.000 0.428 39 T N 1.363 115.893 114.554 -0.041 0.000 2.684 39 T HA -0.215 4.135 4.350 0.000 0.000 0.267 39 T C 1.965 176.602 174.700 -0.105 0.000 1.036 39 T CA 1.387 63.450 62.100 -0.062 0.000 1.148 39 T CB -0.413 68.440 68.868 -0.025 0.000 0.863 39 T HN 0.417 nan 8.240 nan 0.000 0.436 40 A N 1.633 124.410 122.820 -0.072 0.000 1.873 40 A HA -0.242 4.078 4.320 0.000 0.000 0.218 40 A C 2.102 179.634 177.584 -0.086 0.000 1.193 40 A CA 2.418 54.409 52.037 -0.076 0.000 0.629 40 A CB -1.105 17.879 19.000 -0.026 0.000 0.826 40 A HN 0.591 nan 8.150 nan 0.000 0.447 41 D N -1.033 119.329 120.400 -0.063 0.000 2.117 41 D HA -0.115 4.525 4.640 0.000 0.000 0.197 41 D C 1.733 177.983 176.300 -0.083 0.000 0.987 41 D CA 1.467 55.434 54.000 -0.056 0.000 0.829 41 D CB -0.042 40.735 40.800 -0.039 0.000 0.961 41 D HN 0.141 nan 8.370 nan 0.000 0.460 42 V N 0.317 120.161 119.914 -0.117 0.000 2.358 42 V HA -0.203 3.917 4.120 0.000 0.000 0.246 42 V C 2.503 178.491 176.094 -0.176 0.000 1.047 42 V CA 1.291 63.511 62.300 -0.134 0.000 1.035 42 V CB -0.441 31.295 31.823 -0.144 0.000 0.658 42 V HN 0.334 nan 8.190 nan 0.000 0.452 43 L N 0.023 121.062 121.223 -0.307 0.000 2.093 43 L HA -0.112 4.228 4.340 0.000 0.000 0.208 43 L C 2.726 179.462 176.870 -0.223 0.000 1.085 43 L CA 1.429 55.922 54.840 -0.579 0.000 0.755 43 L CB -0.843 40.496 42.059 -1.199 0.000 0.904 43 L HN 0.343 nan 8.230 nan 0.000 0.435 44 A N -0.294 122.464 122.820 -0.103 0.000 1.908 44 A HA -0.259 4.061 4.320 0.000 0.000 0.218 44 A C 2.254 179.854 177.584 0.026 0.000 1.181 44 A CA 1.633 53.677 52.037 0.012 0.000 0.627 44 A CB -0.464 18.537 19.000 0.001 0.000 0.818 44 A HN 0.478 nan 8.150 nan 0.000 0.445 45 Q N -0.605 119.203 119.800 0.013 0.000 2.084 45 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 45 Q C 2.061 178.153 176.000 0.154 0.000 0.978 45 Q CA 1.589 57.437 55.803 0.075 0.000 0.844 45 Q CB -0.332 28.465 28.738 0.100 0.000 0.898 45 Q HN 0.749 nan 8.270 nan 0.000 0.426 46 I N 1.040 121.679 120.570 0.115 0.000 2.179 46 I HA -0.292 3.878 4.170 0.000 0.000 0.242 46 I C 1.719 177.968 176.117 0.221 0.000 1.088 46 I CA 1.033 62.435 61.300 0.170 0.000 1.357 46 I CB -0.315 37.735 38.000 0.083 0.000 1.051 46 I HN 0.175 nan 8.210 nan 0.000 0.409 47 D N 0.800 121.340 120.400 0.232 0.000 2.116 47 D HA -0.188 4.452 4.640 0.000 0.000 0.193 47 D C 2.352 178.708 176.300 0.093 0.000 0.998 47 D CA 1.385 55.507 54.000 0.204 0.000 0.836 47 D CB -0.241 40.690 40.800 0.219 0.000 0.951 47 D HN 0.329 nan 8.370 nan 0.000 0.449 48 R N -0.642 119.881 120.500 0.038 0.000 2.066 48 R HA -0.104 4.236 4.340 0.000 0.000 0.232 48 R C 2.496 178.725 176.300 -0.118 0.000 1.131 48 R CA 1.072 57.120 56.100 -0.086 0.000 0.955 48 R CB -0.379 29.811 30.300 -0.185 0.000 0.851 48 R HN 0.302 nan 8.270 nan 0.000 0.432 49 W N 1.061 122.361 121.300 -0.000 0.000 2.388 49 W HA -0.075 4.585 4.660 -0.000 0.000 0.294 49 W C 1.996 178.457 176.519 -0.096 0.000 1.212 49 W CA 0.504 57.826 57.345 -0.038 0.000 1.271 49 W CB -0.184 29.264 29.460 -0.021 0.000 1.126 49 W HN 0.025 nan 8.180 nan 0.000 0.535 50 L N -0.189 121.138 121.223 0.174 0.000 2.046 50 L HA -0.240 4.100 4.340 0.000 0.000 0.208 50 L C 2.668 179.538 176.870 0.001 0.000 1.077 50 L CA 1.345 56.223 54.840 0.063 0.000 0.747 50 L CB -1.302 40.807 42.059 0.082 0.000 0.896 50 L HN -0.005 nan 8.230 nan 0.000 0.432 51 A N -0.231 122.591 122.820 0.004 0.000 1.908 51 A HA -0.254 4.066 4.320 0.000 0.000 0.218 51 A C 2.126 179.691 177.584 -0.031 0.000 1.181 51 A CA 1.867 53.889 52.037 -0.026 0.000 0.627 51 A CB -0.468 18.513 19.000 -0.032 0.000 0.818 51 A HN 0.327 nan 8.150 nan 0.000 0.445 52 E N -0.860 119.321 120.200 -0.033 0.000 2.160 52 E HA -0.128 4.222 4.350 0.000 0.000 0.195 52 E C 1.481 178.063 176.600 -0.031 0.000 0.991 52 E CA 1.167 57.568 56.400 0.003 0.000 0.810 52 E CB -0.453 29.259 29.700 0.021 0.000 0.742 52 E HN 0.611 nan 8.360 nan 0.000 0.466 53 C N -0.369 118.821 119.300 -0.183 0.000 2.625 53 C HA 0.425 4.885 4.460 0.000 0.000 0.285 53 C C 1.323 176.252 174.990 -0.102 0.000 1.279 53 C CA 0.215 59.035 59.018 -0.331 0.000 1.698 53 C CB -1.039 26.398 27.740 -0.505 0.000 1.821 53 C HN 0.584 nan 8.230 nan 0.000 0.600 54 G N 1.574 110.343 108.800 -0.051 0.000 2.246 54 G HA2 -0.186 3.774 3.960 0.000 0.000 0.273 54 G HA3 -0.186 3.774 3.960 0.000 0.000 0.273 54 G C 0.035 174.873 174.900 -0.104 0.000 1.055 54 G CA 0.631 45.700 45.100 -0.052 0.000 0.851 54 G HN 0.604 nan 8.290 nan 0.000 0.500 55 S N -0.866 114.775 115.700 -0.098 0.000 2.806 55 S HA 0.819 5.289 4.470 0.000 0.000 0.306 55 S C -0.950 173.613 174.600 -0.062 0.000 1.167 55 S CA 0.518 58.652 58.200 -0.111 0.000 0.847 55 S CB 1.831 64.994 63.200 -0.062 0.000 1.216 55 S HN 1.054 nan 8.310 nan 0.000 0.532 56 D N -0.848 119.548 120.400 -0.006 0.000 2.713 56 D HA 0.242 4.882 4.640 0.000 0.000 0.306 56 D C 0.106 176.417 176.300 0.019 0.000 1.299 56 D CA -0.657 53.352 54.000 0.015 0.000 0.823 56 D CB 0.201 40.998 40.800 -0.004 0.000 1.353 56 D HN 0.510 nan 8.370 nan 0.000 0.447 57 K N -0.733 119.607 120.400 -0.099 0.000 2.280 57 K HA -0.003 4.317 4.320 0.000 0.000 0.202 57 K C 1.314 177.748 176.600 -0.277 0.000 1.047 57 K CA 1.321 57.438 56.287 -0.283 0.000 0.942 57 K CB -0.324 31.646 32.500 -0.884 0.000 0.739 57 K HN 0.325 nan 8.250 nan 0.000 0.457 58 A N 1.106 123.812 122.820 -0.189 0.000 2.251 58 A HA 0.042 4.362 4.320 0.000 0.000 0.209 58 A C 0.123 177.513 177.584 -0.324 0.000 1.187 58 A CA 0.146 52.042 52.037 -0.234 0.000 0.823 58 A CB -0.378 18.488 19.000 -0.223 0.000 0.846 58 A HN 0.434 nan 8.150 nan 0.000 0.486 59 H N -1.316 117.696 119.070 -0.097 0.000 2.492 59 H HA 0.367 4.923 4.556 0.000 0.000 0.264 59 H C -0.692 174.607 175.328 -0.048 0.000 1.150 59 H CA -0.285 55.724 56.048 -0.065 0.000 0.962 59 H CB 0.471 30.198 29.762 -0.058 0.000 1.766 59 H HN 0.117 nan 8.280 nan 0.000 0.589 60 V N 2.032 121.957 119.914 0.019 0.000 2.432 60 V HA 0.052 4.172 4.120 0.000 0.000 0.275 60 V C 1.203 177.312 176.094 0.023 0.000 1.043 60 V CA -0.096 62.229 62.300 0.042 0.000 0.925 60 V CB 1.415 33.300 31.823 0.103 0.000 0.985 60 V HN 0.534 nan 8.190 nan 0.000 0.466 61 L N 2.348 123.576 121.223 0.010 0.000 2.202 61 L HA 0.272 4.612 4.340 0.000 0.000 0.205 61 L C 0.530 177.420 176.870 0.033 0.000 1.083 61 L CA 0.938 55.780 54.840 0.003 0.000 0.790 61 L CB 0.138 42.180 42.059 -0.029 0.000 0.942 61 L HN 0.704 nan 8.230 nan 0.000 0.452 62 D N -0.894 119.533 120.400 0.046 0.000 2.927 62 D HA 0.596 5.236 4.640 0.000 0.000 0.219 62 D C -1.417 174.937 176.300 0.090 0.000 1.248 62 D CA -0.206 53.829 54.000 0.058 0.000 0.861 62 D CB 2.155 42.971 40.800 0.026 0.000 1.677 62 D HN 0.068 nan 8.370 nan 0.000 0.511 63 A N 2.280 125.154 122.820 0.088 0.000 2.408 63 A HA 0.635 4.955 4.320 0.000 0.000 0.295 63 A C -1.476 176.062 177.584 -0.077 0.000 1.040 63 A CA -0.616 51.465 52.037 0.074 0.000 0.707 63 A CB 1.546 20.701 19.000 0.260 0.000 1.235 63 A HN 0.380 nan 8.150 nan 0.000 0.418 64 V N 3.666 123.503 119.914 -0.129 0.000 2.384 64 V HA 0.435 4.555 4.120 0.000 0.000 0.287 64 V C -0.425 175.404 176.094 -0.442 0.000 1.020 64 V CA -0.172 61.942 62.300 -0.311 0.000 0.850 64 V CB 1.235 32.853 31.823 -0.343 0.000 0.987 64 V HN 0.726 nan 8.190 nan 0.000 0.436 65 I N 5.454 125.734 120.570 -0.483 0.000 2.339 65 I HA 0.427 4.597 4.170 0.000 0.000 0.290 65 I C -1.011 174.854 176.117 -0.420 0.000 0.994 65 I CA -0.452 60.620 61.300 -0.380 0.000 1.191 65 I CB 1.124 38.929 38.000 -0.325 0.000 1.343 65 I HN 0.477 nan 8.210 nan 0.000 0.458 66 Y N 6.530 126.801 120.300 -0.049 0.000 2.328 66 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 66 Y C -0.178 175.715 175.900 -0.011 0.000 1.008 66 Y CA -0.651 57.434 58.100 -0.025 0.000 1.129 66 Y CB 1.023 39.475 38.460 -0.014 0.000 1.185 66 Y HN 0.317 nan 8.280 nan 0.000 0.476 67 L N 3.879 125.181 121.223 0.132 0.000 2.341 67 L HA 0.495 4.835 4.340 0.000 0.000 0.278 67 L C 1.441 178.368 176.870 0.096 0.000 1.005 67 L CA -0.838 54.060 54.840 0.096 0.000 0.818 67 L CB 2.079 44.182 42.059 0.074 0.000 1.259 67 L HN 0.702 nan 8.230 nan 0.000 0.418 68 R N 1.050 121.606 120.500 0.093 0.000 2.091 68 R HA -0.129 4.211 4.340 0.000 0.000 0.238 68 R C 0.295 176.628 176.300 0.055 0.000 1.136 68 R CA 1.603 57.749 56.100 0.077 0.000 0.959 68 R CB 0.251 30.601 30.300 0.083 0.000 0.856 68 R HN 0.739 nan 8.270 nan 0.000 0.437 72 D N 0.231 120.683 120.400 0.086 0.000 2.328 72 D HA 0.166 4.806 4.640 0.000 0.000 0.221 72 D C 1.374 177.741 176.300 0.111 0.000 1.072 72 D CA -0.412 53.637 54.000 0.081 0.000 0.850 72 D CB 0.355 41.194 40.800 0.064 0.000 0.922 72 D HN 0.302 nan 8.370 nan 0.000 0.516 73 Y N 2.388 122.681 120.300 -0.010 0.000 2.070 73 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 73 Y C 2.302 178.194 175.900 -0.013 0.000 1.148 73 Y CA 1.871 59.957 58.100 -0.024 0.000 1.125 73 Y CB -0.472 37.971 38.460 -0.028 0.000 0.975 73 Y HN 0.018 nan 8.280 nan 0.000 0.492 74 A N 0.126 122.933 122.820 -0.022 0.000 1.902 74 A HA -0.168 4.152 4.320 0.000 0.000 0.217 74 A C 1.592 179.126 177.584 -0.083 0.000 1.181 74 A CA 1.134 53.108 52.037 -0.105 0.000 0.623 74 A CB -0.932 18.064 19.000 -0.007 0.000 0.818 74 A HN 0.617 nan 8.150 nan 0.000 0.443 78 G N 1.574 110.379 108.800 0.008 0.000 2.440 78 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 78 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 78 G C 1.433 176.375 174.900 0.069 0.000 1.154 78 G CA 1.731 46.852 45.100 0.034 0.000 0.767 78 G HN 0.177 nan 8.290 nan 0.000 0.552 79 V N -0.004 119.957 119.914 0.079 0.000 2.346 79 V HA -0.083 4.037 4.120 0.000 0.000 0.244 79 V C 2.298 178.487 176.094 0.158 0.000 1.037 79 V CA 1.506 63.859 62.300 0.088 0.000 1.029 79 V CB -0.683 31.168 31.823 0.047 0.000 0.663 79 V HN 0.649 nan 8.190 nan 0.000 0.454 80 W N 1.675 122.975 121.300 -0.000 0.000 2.318 80 W HA -0.233 4.427 4.660 -0.000 0.000 0.313 80 W C 2.044 178.654 176.519 0.151 0.000 1.221 80 W CA 2.331 59.716 57.345 0.067 0.000 1.266 80 W CB -0.386 29.074 29.460 -0.001 0.000 1.150 80 W HN 0.351 nan 8.180 nan 0.000 0.496 81 D N 0.502 121.052 120.400 0.251 0.000 2.123 81 D HA -0.146 4.494 4.640 0.000 0.000 0.196 81 D C 2.269 178.582 176.300 0.022 0.000 0.992 81 D CA 2.160 56.236 54.000 0.126 0.000 0.833 81 D CB -0.812 40.063 40.800 0.125 0.000 0.954 81 D HN 0.191 nan 8.370 nan 0.000 0.455 82 A N -0.766 122.084 122.820 0.050 0.000 2.119 82 A HA -0.048 4.272 4.320 0.000 0.000 0.216 82 A C 1.931 179.532 177.584 0.028 0.000 1.152 82 A CA 0.561 52.615 52.037 0.028 0.000 0.708 82 A CB -0.694 18.332 19.000 0.043 0.000 0.805 82 A HN 0.392 nan 8.150 nan 0.000 0.460 83 W N 1.046 122.228 121.300 -0.197 0.000 2.574 83 W HA 0.154 4.814 4.660 -0.000 0.000 0.282 83 W C 0.767 177.090 176.519 -0.326 0.000 1.197 83 W CA 1.112 58.311 57.345 -0.245 0.000 1.376 83 W CB -0.312 28.987 29.460 -0.268 0.000 1.091 83 W HN 0.132 nan 8.180 nan 0.000 0.569 84 V N 2.016 121.668 119.914 -0.436 0.000 2.928 84 V HA 0.364 4.484 4.120 0.000 0.000 0.307 84 V C 0.378 176.161 176.094 -0.519 0.000 1.105 84 V CA -0.714 61.181 62.300 -0.675 0.000 1.223 84 V CB -0.493 31.024 31.823 -0.508 0.000 0.930 84 V HN 0.338 nan 8.190 nan 0.000 0.499 85 A N 4.092 126.601 122.820 -0.519 0.000 2.404 85 A HA 0.667 4.987 4.320 0.000 0.000 0.273 85 A C 0.828 178.274 177.584 -0.230 0.000 1.144 85 A CA 0.069 51.897 52.037 -0.348 0.000 0.806 85 A CB -0.422 18.382 19.000 -0.327 0.000 1.080 85 A HN 2.188 nan 8.150 nan 0.000 0.509 86 A N 2.370 125.085 122.820 -0.176 0.000 2.520 86 A HA 0.476 4.796 4.320 0.000 0.000 0.245 86 A C 1.664 179.186 177.584 -0.103 0.000 1.072 86 A CA 0.698 52.664 52.037 -0.118 0.000 0.761 86 A CB -0.616 18.327 19.000 -0.094 0.000 1.004 86 A HN 2.701 nan 8.150 nan 0.000 0.499 87 G N 2.177 110.929 108.800 -0.079 0.000 2.184 87 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 87 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 87 G C 0.543 175.393 174.900 -0.084 0.000 0.975 87 G CA 0.798 45.856 45.100 -0.069 0.000 0.642 87 G HN 0.926 nan 8.290 nan 0.000 0.536 88 R N 1.040 121.474 120.500 -0.111 0.000 2.772 88 R HA 0.301 4.641 4.340 0.000 0.000 0.358 88 R C 0.319 176.548 176.300 -0.119 0.000 1.143 88 R CA 0.364 56.385 56.100 -0.131 0.000 1.153 88 R CB 0.491 30.677 30.300 -0.190 0.000 1.329 88 R HN 0.429 nan 8.270 nan 0.000 0.615 89 T N -0.527 113.990 114.554 -0.062 0.000 2.869 89 T HA 0.375 4.725 4.350 0.000 0.000 0.295 89 T C -1.426 173.307 174.700 0.055 0.000 0.987 89 T CA -1.340 60.760 62.100 -0.001 0.000 1.109 89 T CB 1.301 70.204 68.868 0.059 0.000 0.932 89 T HN 0.036 nan 8.240 nan 0.000 0.518 90 P HA 0.410 nan 4.420 nan 0.000 0.277 90 P C -0.331 177.052 177.300 0.137 0.000 1.271 90 P CA -0.713 62.468 63.100 0.135 0.000 0.795 90 P CB 0.334 32.162 31.700 0.214 0.000 1.101 91 A N 1.212 124.085 122.820 0.088 0.000 2.511 91 A HA 0.252 4.572 4.320 0.000 0.000 0.242 91 A C 0.469 178.093 177.584 0.068 0.000 1.069 91 A CA 0.250 52.324 52.037 0.063 0.000 0.763 91 A CB -0.403 18.619 19.000 0.036 0.000 1.001 91 A HN 0.585 nan 8.150 nan 0.000 0.498 92 R N 0.774 121.288 120.500 0.023 0.000 2.651 92 R HA 0.640 4.980 4.340 0.000 0.000 0.278 92 R C -1.223 175.020 176.300 -0.094 0.000 1.010 92 R CA -0.218 55.849 56.100 -0.055 0.000 0.896 92 R CB 2.112 32.354 30.300 -0.098 0.000 1.211 92 R HN 1.045 nan 8.270 nan 0.000 0.456 93 A N 2.093 124.821 122.820 -0.153 0.000 2.449 93 A HA 0.587 4.907 4.320 0.000 0.000 0.302 93 A C -1.599 175.852 177.584 -0.222 0.000 1.048 93 A CA -0.628 51.317 52.037 -0.153 0.000 0.708 93 A CB 1.617 20.542 19.000 -0.125 0.000 1.274 93 A HN 0.774 nan 8.150 nan 0.000 0.410 94 C N 3.070 122.266 119.300 -0.174 0.000 2.431 94 C HA 0.850 5.310 4.460 0.000 0.000 0.321 94 C C -0.547 174.354 174.990 -0.148 0.000 1.202 94 C CA 0.112 59.028 59.018 -0.170 0.000 1.398 94 C CB -0.082 27.631 27.740 -0.046 0.000 2.047 94 C HN 1.673 nan 8.230 nan 0.000 0.465 95 V N 2.895 122.725 119.914 -0.139 0.000 3.130 95 V HA 0.665 4.785 4.120 0.000 0.000 0.310 95 V C -0.752 175.348 176.094 0.010 0.000 1.158 95 V CA -0.584 61.677 62.300 -0.066 0.000 1.029 95 V CB 1.807 33.616 31.823 -0.024 0.000 1.057 95 V HN 0.936 nan 8.190 nan 0.000 0.436 96 E N 1.356 121.568 120.200 0.020 0.000 2.146 96 E HA 0.718 5.068 4.350 0.000 0.000 0.282 96 E C -0.526 176.123 176.600 0.082 0.000 0.989 96 E CA -0.326 56.101 56.400 0.045 0.000 0.799 96 E CB 1.357 31.062 29.700 0.008 0.000 1.088 96 E HN 1.314 nan 8.360 nan 0.000 0.397 97 A N 5.141 128.029 122.820 0.112 0.000 2.517 97 A HA 0.431 4.751 4.320 0.000 0.000 0.297 97 A C -0.754 176.862 177.584 0.053 0.000 1.050 97 A CA -0.797 51.286 52.037 0.075 0.000 0.694 97 A CB 1.180 20.225 19.000 0.074 0.000 1.277 97 A HN 0.704 nan 8.150 nan 0.000 0.400 98 R N 0.917 121.431 120.500 0.023 0.000 2.643 98 R HA 0.474 4.814 4.340 0.000 0.000 0.270 98 R C -0.549 175.762 176.300 0.018 0.000 1.061 98 R CA 0.092 56.207 56.100 0.025 0.000 1.107 98 R CB 0.315 30.620 30.300 0.007 0.000 0.999 98 R HN 0.637 nan 8.270 nan 0.000 0.460 99 L N 0.515 121.779 121.223 0.068 0.000 2.299 99 L HA 0.415 4.755 4.340 0.000 0.000 0.268 99 L C 1.358 178.282 176.870 0.089 0.000 1.012 99 L CA -0.669 54.247 54.840 0.127 0.000 0.816 99 L CB 1.031 43.275 42.059 0.307 0.000 1.355 99 L HN 0.669 nan 8.230 nan 0.000 0.457 100 A N -0.066 122.838 122.820 0.140 0.000 2.070 100 A HA 0.006 4.326 4.320 0.000 0.000 0.220 100 A C 0.974 178.340 177.584 -0.364 0.000 1.159 100 A CA 1.131 53.133 52.037 -0.060 0.000 0.656 100 A CB -0.299 18.727 19.000 0.044 0.000 0.800 100 A HN 0.664 nan 8.150 nan 0.000 0.453 101 R N -1.053 119.030 120.500 -0.696 0.000 2.670 101 R HA 0.326 4.666 4.340 0.000 0.000 0.289 101 R C -2.126 173.926 176.300 -0.413 0.000 0.965 101 R CA -2.024 53.595 56.100 -0.801 0.000 0.899 101 R CB 1.529 30.902 30.300 -1.544 0.000 1.173 101 R HN 0.012 nan 8.270 nan 0.000 0.456 102 P HA -0.195 nan 4.420 nan 0.000 0.221 102 P C 0.685 177.954 177.300 -0.051 0.000 1.150 102 P CA 1.226 64.261 63.100 -0.108 0.000 0.800 102 P CB 0.286 31.933 31.700 -0.088 0.000 0.787 103 E N -1.264 118.880 120.200 -0.094 0.000 2.409 103 E HA -0.144 4.206 4.350 0.000 0.000 0.198 103 E C -0.012 176.704 176.600 0.194 0.000 1.024 103 E CA 0.387 56.800 56.400 0.022 0.000 0.861 103 E CB -0.657 29.048 29.700 0.008 0.000 0.788 103 E HN 0.218 nan 8.360 nan 0.000 0.521 104 W N 2.119 123.423 121.300 0.006 0.000 2.419 104 W HA 0.259 4.919 4.660 0.000 0.000 0.312 104 W C 1.322 177.849 176.519 0.012 0.000 1.323 104 W CA -0.892 56.458 57.345 0.008 0.000 1.293 104 W CB 0.442 29.904 29.460 0.004 0.000 1.324 104 W HN 0.039 nan 8.180 nan 0.000 0.512 105 R N 1.742 122.367 120.500 0.210 0.000 2.308 105 R HA 0.234 4.574 4.340 0.000 0.000 0.202 105 R C -0.210 176.147 176.300 0.095 0.000 0.898 105 R CA 0.049 56.225 56.100 0.126 0.000 1.046 105 R CB 0.950 31.304 30.300 0.090 0.000 1.026 105 R HN 0.189 nan 8.270 nan 0.000 0.512 106 V N 0.752 120.709 119.914 0.071 0.000 2.969 106 V HA 0.330 4.450 4.120 0.000 0.000 0.304 106 V C -1.914 174.172 176.094 -0.013 0.000 1.192 106 V CA -0.735 61.585 62.300 0.034 0.000 0.962 106 V CB 2.563 34.386 31.823 0.001 0.000 1.045 106 V HN 0.165 nan 8.190 nan 0.000 0.428 107 E N 5.008 125.228 120.200 0.033 0.000 2.331 107 E HA 0.664 5.014 4.350 0.000 0.000 0.275 107 E C -1.856 174.785 176.600 0.068 0.000 0.895 107 E CA -0.737 55.667 56.400 0.007 0.000 0.753 107 E CB 2.259 31.977 29.700 0.029 0.000 1.216 107 E HN 0.712 nan 8.360 nan 0.000 0.434 108 I N 3.254 123.831 120.570 0.011 0.000 2.466 108 I HA 0.326 4.496 4.170 0.000 0.000 0.289 108 I C -0.799 175.339 176.117 0.035 0.000 1.026 108 I CA -1.004 60.297 61.300 0.002 0.000 1.078 108 I CB 1.900 39.887 38.000 -0.022 0.000 1.249 108 I HN 0.266 nan 8.210 nan 0.000 0.429 109 K N 7.452 127.883 120.400 0.051 0.000 2.316 109 K HA 0.538 4.858 4.320 0.000 0.000 0.267 109 K C -1.271 175.372 176.600 0.071 0.000 1.025 109 K CA -0.271 56.067 56.287 0.086 0.000 0.896 109 K CB 0.573 33.172 32.500 0.166 0.000 1.124 109 K HN 0.411 nan 8.250 nan 0.000 0.451 110 I N 3.693 124.308 120.570 0.075 0.000 2.441 110 I HA 0.332 4.502 4.170 0.000 0.000 0.295 110 I C -0.299 175.834 176.117 0.026 0.000 0.994 110 I CA -0.587 60.757 61.300 0.074 0.000 1.144 110 I CB 1.965 40.022 38.000 0.094 0.000 1.314 110 I HN 0.582 nan 8.210 nan 0.000 0.445 111 T N 5.346 119.885 114.554 -0.025 0.000 2.797 111 T HA 0.782 5.132 4.350 0.000 0.000 0.279 111 T C -0.063 174.547 174.700 -0.150 0.000 0.991 111 T CA -0.474 61.504 62.100 -0.203 0.000 0.979 111 T CB 1.977 70.692 68.868 -0.255 0.000 0.943 111 T HN 0.774 nan 8.240 nan 0.000 0.444 112 A N 2.581 125.283 122.820 -0.197 0.000 2.530 112 A HA 0.947 5.267 4.320 0.000 0.000 0.288 112 A C -1.215 176.303 177.584 -0.110 0.000 1.172 112 A CA -0.683 51.297 52.037 -0.094 0.000 0.733 112 A CB 1.392 20.375 19.000 -0.029 0.000 1.320 112 A HN 0.627 nan 8.150 nan 0.000 0.419 113 V N 0.634 120.530 119.914 -0.030 0.000 2.914 113 V HA 0.365 4.485 4.120 0.000 0.000 0.314 113 V C -0.298 175.785 176.094 -0.019 0.000 1.084 113 V CA -0.843 61.446 62.300 -0.018 0.000 0.963 113 V CB 2.085 33.920 31.823 0.020 0.000 1.025 113 V HN 0.923 nan 8.190 nan 0.000 0.432 114 K N 2.547 122.922 120.400 -0.042 0.000 2.319 114 K HA 0.361 4.681 4.320 0.000 0.000 0.265 114 K C 0.365 176.872 176.600 -0.155 0.000 1.000 114 K CA -0.342 55.894 56.287 -0.084 0.000 0.943 114 K CB 0.569 33.044 32.500 -0.042 0.000 0.950 114 K HN 0.475 nan 8.250 nan 0.000 0.485 115 R N 0.000 120.327 120.500 -0.288 0.000 2.786 115 R HA 0.000 4.340 4.340 0.000 0.000 0.208 115 R CA 0.000 55.866 56.100 -0.390 0.000 0.921 115 R CB 0.000 30.049 30.300 -0.418 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535