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_I DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRDA 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 0.000 176.306 176.300 0.010 0.000 2.045 2 D CA 0.000 54.015 54.000 0.026 0.000 0.868 2 D CB 0.000 40.817 40.800 0.028 0.000 0.688 3 I N 1.327 121.894 120.570 -0.004 0.000 2.441 3 I HA 0.335 4.505 4.170 0.000 0.000 0.287 3 I C 0.530 176.560 176.117 -0.146 0.000 1.049 3 I CA -0.421 60.808 61.300 -0.118 0.000 1.381 3 I CB 0.628 38.497 38.000 -0.218 0.000 1.409 3 I HN 0.047 nan 8.210 nan 0.000 0.523 4 R N 5.457 125.836 120.500 -0.201 0.000 2.460 4 R HA 0.468 4.808 4.340 0.000 0.000 0.303 4 R C -1.564 174.473 176.300 -0.439 0.000 0.968 4 R CA -0.819 55.149 56.100 -0.220 0.000 0.889 4 R CB 1.728 31.991 30.300 -0.062 0.000 1.123 4 R HN 0.453 nan 8.270 nan 0.000 0.455 5 Y N 2.872 122.933 120.300 -0.399 0.000 2.352 5 Y HA 0.422 4.972 4.550 0.000 0.000 0.339 5 Y C -0.332 175.234 175.900 -0.555 0.000 0.992 5 Y CA -0.541 57.383 58.100 -0.293 0.000 1.100 5 Y CB 1.452 39.814 38.460 -0.163 0.000 1.192 5 Y HN 0.376 nan 8.280 nan 0.000 0.458 6 F N 0.164 120.172 119.950 0.096 0.000 2.520 6 F HA 0.563 5.090 4.527 0.000 0.000 0.322 6 F C 0.788 176.496 175.800 -0.154 0.000 1.103 6 F CA -1.268 56.764 58.000 0.053 0.000 0.926 6 F CB 2.215 41.282 39.000 0.112 0.000 1.154 6 F HN 0.688 nan 8.300 nan 0.000 0.453 7 G N 1.580 110.430 108.800 0.084 0.000 2.323 7 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 7 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 7 G C -0.003 174.804 174.900 -0.154 0.000 1.040 7 G CA 0.140 45.188 45.100 -0.086 0.000 0.942 7 G HN 0.705 nan 8.290 nan 0.000 0.506 8 T N 0.991 115.494 114.554 -0.086 0.000 2.853 8 T HA 0.490 4.840 4.350 0.000 0.000 0.298 8 T C 1.012 175.589 174.700 -0.205 0.000 0.978 8 T CA 0.903 62.917 62.100 -0.142 0.000 1.152 8 T CB 1.090 69.897 68.868 -0.102 0.000 0.914 8 T HN 1.033 nan 8.240 nan 0.000 0.539 9 T N 0.977 115.333 114.554 -0.331 0.000 2.910 9 T HA 0.508 4.858 4.350 0.000 0.000 0.287 9 T C -1.961 172.612 174.700 -0.212 0.000 1.050 9 T CA -2.051 59.864 62.100 -0.307 0.000 1.011 9 T CB 1.253 69.816 68.868 -0.508 0.000 1.195 9 T HN 0.137 nan 8.240 nan 0.000 0.540 10 P HA 0.083 nan 4.420 nan 0.000 0.222 10 P C 1.313 178.581 177.300 -0.053 0.000 1.147 10 P CA 0.695 63.745 63.100 -0.082 0.000 0.790 10 P CB 0.168 31.839 31.700 -0.048 0.000 0.780 11 R N -1.488 118.984 120.500 -0.046 0.000 2.142 11 R HA 0.086 4.426 4.340 0.000 0.000 0.204 11 R C 0.158 176.549 176.300 0.152 0.000 1.059 11 R CA 0.460 56.608 56.100 0.080 0.000 1.055 11 R CB 0.389 30.812 30.300 0.205 0.000 0.976 11 R HN 0.212 nan 8.270 nan 0.000 0.483 12 Y N -2.817 117.479 120.300 -0.006 0.000 2.638 12 Y HA 0.620 5.170 4.550 0.000 0.000 0.335 12 Y C -1.388 174.506 175.900 -0.010 0.000 1.155 12 Y CA -1.330 56.768 58.100 -0.004 0.000 1.046 12 Y CB 1.253 39.708 38.460 -0.009 0.000 1.303 12 Y HN -0.275 nan 8.280 nan 0.000 0.460 13 S N 1.721 117.484 115.700 0.104 0.000 2.509 13 S HA 0.215 4.685 4.470 0.000 0.000 0.297 13 S C 0.468 175.118 174.600 0.084 0.000 1.118 13 S CA -0.826 57.384 58.200 0.017 0.000 1.074 13 S CB 1.501 64.791 63.200 0.150 0.000 1.038 13 S HN 0.748 nan 8.310 nan 0.000 0.498 14 E N 1.244 121.342 120.200 -0.171 0.000 2.110 14 E HA -0.042 4.308 4.350 0.000 0.000 0.193 14 E C 0.580 176.968 176.600 -0.353 0.000 0.988 14 E CA 0.722 56.870 56.400 -0.420 0.000 0.804 14 E CB 0.076 28.960 29.700 -1.360 0.000 0.745 14 E HN 0.641 nan 8.360 nan 0.000 0.458 15 A N 0.235 122.948 122.820 -0.178 0.000 2.520 15 A HA 0.553 4.874 4.320 0.000 0.000 0.298 15 A C -1.008 176.713 177.584 0.229 0.000 1.051 15 A CA -0.600 51.461 52.037 0.040 0.000 0.690 15 A CB 1.999 21.004 19.000 0.008 0.000 1.281 15 A HN -0.063 nan 8.150 nan 0.000 0.402 16 V N 0.934 120.963 119.914 0.191 0.000 2.638 16 V HA 0.802 4.922 4.120 0.000 0.000 0.306 16 V C 0.491 176.690 176.094 0.174 0.000 1.052 16 V CA -0.036 62.324 62.300 0.099 0.000 0.885 16 V CB 2.070 33.860 31.823 -0.055 0.000 0.999 16 V HN 1.386 nan 8.190 nan 0.000 0.424 17 G N 2.433 111.322 108.800 0.148 0.000 2.513 17 G HA2 0.848 4.808 3.960 0.000 0.000 0.317 17 G HA3 0.848 4.808 3.960 0.000 0.000 0.317 17 G C -0.943 174.004 174.900 0.078 0.000 1.277 17 G CA -0.290 44.907 45.100 0.162 0.000 0.955 17 G HN 1.240 nan 8.290 nan 0.000 0.484 18 A N 2.011 124.893 122.820 0.104 0.000 2.517 18 A HA 0.686 5.007 4.320 0.000 0.000 0.297 18 A C 0.386 178.019 177.584 0.082 0.000 1.050 18 A CA -0.336 51.744 52.037 0.072 0.000 0.694 18 A CB 0.708 19.742 19.000 0.057 0.000 1.277 18 A HN 1.439 nan 8.150 nan 0.000 0.400 19 N N 0.835 119.570 118.700 0.058 0.000 2.708 19 N HA -0.243 4.497 4.740 0.000 0.000 0.251 19 N C 1.067 176.604 175.510 0.045 0.000 1.017 19 N CA 1.485 54.565 53.050 0.050 0.000 0.742 19 N CB -0.490 38.029 38.487 0.052 0.000 0.943 19 N HN 2.504 nan 8.380 nan 0.000 0.539 20 G N -1.028 107.797 108.800 0.042 0.000 2.162 20 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 20 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 20 G C 0.030 174.936 174.900 0.009 0.000 0.976 20 G CA 0.671 45.786 45.100 0.025 0.000 0.655 20 G HN 0.405 nan 8.290 nan 0.000 0.533 21 L N -0.212 121.023 121.223 0.021 0.000 2.334 21 L HA 0.804 5.144 4.340 0.000 0.000 0.272 21 L C 0.379 177.224 176.870 -0.041 0.000 1.020 21 L CA -1.205 53.609 54.840 -0.043 0.000 0.812 21 L CB 1.745 43.790 42.059 -0.025 0.000 1.264 21 L HN 0.059 nan 8.230 nan 0.000 0.439 22 I N 1.456 121.912 120.570 -0.189 0.000 2.512 22 I HA 0.311 4.482 4.170 0.000 0.000 0.287 22 I C -1.215 174.750 176.117 -0.254 0.000 1.069 22 I CA -0.154 61.087 61.300 -0.099 0.000 1.056 22 I CB 1.753 39.708 38.000 -0.075 0.000 1.229 22 I HN 0.274 nan 8.210 nan 0.000 0.429 23 F N 6.297 126.261 119.950 0.024 0.000 2.411 23 F HA 0.524 5.051 4.527 0.000 0.000 0.352 23 F C 0.035 175.849 175.800 0.024 0.000 1.123 23 F CA -0.581 57.437 58.000 0.029 0.000 1.044 23 F CB 1.192 40.206 39.000 0.024 0.000 1.135 23 F HN 0.108 nan 8.300 nan 0.000 0.461 24 L N 2.209 123.525 121.223 0.155 0.000 2.379 24 L HA 0.423 4.763 4.340 0.000 0.000 0.269 24 L C 0.566 177.490 176.870 0.090 0.000 1.084 24 L CA -0.724 54.171 54.840 0.092 0.000 0.802 24 L CB 1.366 43.471 42.059 0.076 0.000 1.175 24 L HN 0.552 nan 8.230 nan 0.000 0.448 25 S N 0.515 116.230 115.700 0.025 0.000 2.580 25 S HA 0.196 4.666 4.470 0.000 0.000 0.266 25 S C 0.603 175.185 174.600 -0.029 0.000 1.354 25 S CA -0.181 58.008 58.200 -0.017 0.000 1.008 25 S CB 1.036 64.186 63.200 -0.082 0.000 0.898 25 S HN 0.784 nan 8.310 nan 0.000 0.555 29 P HA 0.412 nan 4.420 nan 0.000 0.271 29 P C -0.216 176.924 177.300 -0.266 0.000 1.216 29 P CA 0.283 63.172 63.100 -0.352 0.000 0.776 29 P CB 1.295 32.870 31.700 -0.208 0.000 0.881 30 E N 0.713 120.854 120.200 -0.098 0.000 2.465 30 E HA 0.123 4.473 4.350 0.000 0.000 0.209 30 E C 0.060 176.683 176.600 0.039 0.000 0.951 30 E CA 0.152 56.554 56.400 0.002 0.000 0.997 30 E CB 0.373 30.082 29.700 0.015 0.000 1.025 30 E HN 0.457 nan 8.360 nan 0.000 0.500 31 N N -0.109 118.601 118.700 0.017 0.000 2.329 31 N HA 0.469 5.209 4.740 0.000 0.000 0.282 31 N C -0.501 175.025 175.510 0.027 0.000 1.198 31 N CA 0.177 53.245 53.050 0.030 0.000 0.790 31 N CB 2.207 40.704 38.487 0.018 0.000 1.579 31 N HN 0.145 nan 8.380 nan 0.000 0.475 32 G N 0.673 109.496 108.800 0.039 0.000 2.629 32 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 32 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 32 G C -0.146 174.787 174.900 0.055 0.000 1.232 32 G CA -0.428 44.693 45.100 0.036 0.000 0.803 32 G HN 0.459 nan 8.290 nan 0.000 0.638 33 E N -0.676 119.552 120.200 0.047 0.000 2.288 33 E HA 0.133 4.483 4.350 0.000 0.000 0.200 33 E C 1.916 178.547 176.600 0.051 0.000 0.880 33 E CA 1.373 57.806 56.400 0.054 0.000 0.971 33 E CB -0.483 29.243 29.700 0.043 0.000 0.954 33 E HN 1.085 nan 8.360 nan 0.000 0.489 34 T N -0.979 113.597 114.554 0.038 0.000 2.788 34 T HA 0.501 4.851 4.350 0.000 0.000 0.287 34 T C 1.386 176.106 174.700 0.033 0.000 1.007 34 T CA 0.089 62.209 62.100 0.034 0.000 1.005 34 T CB 1.611 70.495 68.868 0.026 0.000 1.012 34 T HN 0.037 nan 8.240 nan 0.000 0.530 35 A N 1.258 124.097 122.820 0.032 0.000 1.883 35 A HA 0.139 4.459 4.320 0.000 0.000 0.217 35 A C 2.684 180.277 177.584 0.016 0.000 1.186 35 A CA 2.006 54.059 52.037 0.027 0.000 0.624 35 A CB -1.624 17.393 19.000 0.029 0.000 0.822 35 A HN 1.269 nan 8.150 nan 0.000 0.444 36 A N -0.311 122.518 122.820 0.015 0.000 1.883 36 A HA -0.212 4.108 4.320 0.000 0.000 0.217 36 A C 1.936 179.524 177.584 0.005 0.000 1.186 36 A CA 1.812 53.856 52.037 0.011 0.000 0.624 36 A CB -0.636 18.372 19.000 0.014 0.000 0.822 36 A HN 0.644 nan 8.150 nan 0.000 0.444 37 E N -0.545 119.660 120.200 0.009 0.000 2.077 37 E HA -0.228 4.122 4.350 0.000 0.000 0.193 37 E C 2.332 178.929 176.600 -0.005 0.000 0.989 37 E CA 1.486 57.889 56.400 0.005 0.000 0.800 37 E CB -0.173 29.536 29.700 0.014 0.000 0.746 37 E HN 0.728 nan 8.360 nan 0.000 0.452 38 Q N -0.254 119.544 119.800 -0.002 0.000 2.187 38 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 38 Q C 2.192 178.163 176.000 -0.048 0.000 0.957 38 Q CA 1.298 57.090 55.803 -0.019 0.000 0.857 38 Q CB 0.101 28.840 28.738 0.001 0.000 0.929 38 Q HN 0.225 nan 8.270 nan 0.000 0.453 39 T N 1.213 115.745 114.554 -0.036 0.000 2.708 39 T HA -0.163 4.187 4.350 0.000 0.000 0.266 39 T C 1.972 176.611 174.700 -0.100 0.000 1.037 39 T CA 1.312 63.379 62.100 -0.054 0.000 1.146 39 T CB -0.294 68.564 68.868 -0.016 0.000 0.865 39 T HN 0.382 nan 8.240 nan 0.000 0.435 40 A N 1.534 124.310 122.820 -0.074 0.000 1.883 40 A HA -0.191 4.129 4.320 0.000 0.000 0.217 40 A C 2.077 179.600 177.584 -0.101 0.000 1.186 40 A CA 2.271 54.254 52.037 -0.089 0.000 0.624 40 A CB -0.998 17.982 19.000 -0.035 0.000 0.822 40 A HN 0.572 nan 8.150 nan 0.000 0.444 41 D N -0.844 119.512 120.400 -0.073 0.000 2.104 41 D HA -0.131 4.509 4.640 0.000 0.000 0.194 41 D C 1.762 178.006 176.300 -0.093 0.000 0.994 41 D CA 1.574 55.534 54.000 -0.067 0.000 0.830 41 D CB -0.063 40.706 40.800 -0.051 0.000 0.959 41 D HN 0.127 nan 8.370 nan 0.000 0.452 42 V N 0.341 120.183 119.914 -0.120 0.000 2.295 42 V HA -0.219 3.901 4.120 0.000 0.000 0.246 42 V C 2.500 178.487 176.094 -0.178 0.000 1.049 42 V CA 1.362 63.582 62.300 -0.133 0.000 1.024 42 V CB -0.447 31.296 31.823 -0.134 0.000 0.648 42 V HN 0.349 nan 8.190 nan 0.000 0.447 43 L N -0.152 120.884 121.223 -0.311 0.000 2.141 43 L HA -0.108 4.232 4.340 0.000 0.000 0.209 43 L C 2.660 179.359 176.870 -0.285 0.000 1.094 43 L CA 1.294 55.779 54.840 -0.593 0.000 0.763 43 L CB -0.767 40.602 42.059 -1.150 0.000 0.908 43 L HN 0.357 nan 8.230 nan 0.000 0.437 44 A N -0.266 122.469 122.820 -0.141 0.000 1.898 44 A HA -0.225 4.095 4.320 0.000 0.000 0.216 44 A C 2.244 179.817 177.584 -0.019 0.000 1.181 44 A CA 1.342 53.361 52.037 -0.030 0.000 0.620 44 A CB -0.384 18.598 19.000 -0.030 0.000 0.819 44 A HN 0.447 nan 8.150 nan 0.000 0.442 45 Q N -0.488 119.301 119.800 -0.019 0.000 2.096 45 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 45 Q C 2.026 178.104 176.000 0.131 0.000 0.982 45 Q CA 1.646 57.479 55.803 0.049 0.000 0.850 45 Q CB -0.371 28.433 28.738 0.109 0.000 0.901 45 Q HN 0.738 nan 8.270 nan 0.000 0.422 46 I N 1.051 121.680 120.570 0.098 0.000 2.179 46 I HA -0.299 3.871 4.170 0.000 0.000 0.242 46 I C 1.704 177.939 176.117 0.198 0.000 1.088 46 I CA 1.129 62.525 61.300 0.161 0.000 1.357 46 I CB -0.290 37.753 38.000 0.071 0.000 1.051 46 I HN 0.165 nan 8.210 nan 0.000 0.409 47 D N 0.466 120.984 120.400 0.197 0.000 2.116 47 D HA -0.221 4.419 4.640 0.000 0.000 0.193 47 D C 2.209 178.527 176.300 0.030 0.000 0.998 47 D CA 1.023 55.121 54.000 0.164 0.000 0.836 47 D CB -0.430 40.480 40.800 0.182 0.000 0.951 47 D HN 0.183 nan 8.370 nan 0.000 0.449 48 R N 0.219 120.682 120.500 -0.062 0.000 2.080 48 R HA -0.163 4.177 4.340 0.000 0.000 0.236 48 R C 2.327 178.448 176.300 -0.299 0.000 1.137 48 R CA 1.427 57.375 56.100 -0.253 0.000 0.943 48 R CB -0.905 29.142 30.300 -0.421 0.000 0.846 48 R HN 0.319 nan 8.270 nan 0.000 0.431 49 W N 0.986 122.288 121.300 0.003 0.000 2.388 49 W HA -0.044 4.616 4.660 0.000 0.000 0.294 49 W C 2.364 178.827 176.519 -0.093 0.000 1.212 49 W CA 0.294 57.621 57.345 -0.030 0.000 1.271 49 W CB -0.346 29.117 29.460 0.007 0.000 1.126 49 W HN 0.065 nan 8.180 nan 0.000 0.535 50 L N 0.069 121.383 121.223 0.152 0.000 2.012 50 L HA -0.269 4.071 4.340 0.000 0.000 0.210 50 L C 2.682 179.534 176.870 -0.030 0.000 1.073 50 L CA 1.453 56.323 54.840 0.049 0.000 0.748 50 L CB -1.268 40.839 42.059 0.080 0.000 0.891 50 L HN 0.030 nan 8.230 nan 0.000 0.431 51 A N -0.459 122.341 122.820 -0.034 0.000 1.908 51 A HA -0.275 4.045 4.320 0.000 0.000 0.218 51 A C 2.240 179.774 177.584 -0.083 0.000 1.181 51 A CA 1.956 53.954 52.037 -0.065 0.000 0.627 51 A CB -0.535 18.425 19.000 -0.068 0.000 0.818 51 A HN 0.472 nan 8.150 nan 0.000 0.445 52 E N -1.018 119.127 120.200 -0.091 0.000 2.204 52 E HA -0.152 4.198 4.350 0.000 0.000 0.194 52 E C 1.385 177.855 176.600 -0.218 0.000 0.989 52 E CA 1.157 57.511 56.400 -0.076 0.000 0.824 52 E CB -0.164 29.544 29.700 0.014 0.000 0.756 52 E HN 0.644 nan 8.360 nan 0.000 0.477 53 C N -0.038 119.037 119.300 -0.375 0.000 2.626 53 C HA 0.272 4.732 4.460 0.000 0.000 0.266 53 C C 1.368 176.230 174.990 -0.215 0.000 1.317 53 C CA 0.463 59.151 59.018 -0.548 0.000 1.716 53 C CB -0.755 26.674 27.740 -0.518 0.000 1.819 53 C HN 0.670 nan 8.230 nan 0.000 0.578 54 G N 1.105 109.823 108.800 -0.137 0.000 2.165 54 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 54 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 54 G C 0.013 174.834 174.900 -0.132 0.000 1.035 54 G CA 0.485 45.525 45.100 -0.100 0.000 0.744 54 G HN 0.589 nan 8.290 nan 0.000 0.501 55 S N -0.859 114.767 115.700 -0.125 0.000 2.851 55 S HA 0.843 5.313 4.470 0.000 0.000 0.313 55 S C -0.836 173.715 174.600 -0.081 0.000 1.163 55 S CA 0.711 58.832 58.200 -0.131 0.000 0.850 55 S CB 1.837 64.991 63.200 -0.076 0.000 1.245 55 S HN 1.156 nan 8.310 nan 0.000 0.558 56 D N -0.997 119.389 120.400 -0.023 0.000 2.779 56 D HA 0.247 4.887 4.640 0.000 0.000 0.331 56 D C 0.087 176.391 176.300 0.007 0.000 1.331 56 D CA -0.615 53.385 54.000 0.000 0.000 0.866 56 D CB 0.209 40.997 40.800 -0.021 0.000 1.409 56 D HN 0.506 nan 8.370 nan 0.000 0.486 57 K N -0.666 119.663 120.400 -0.119 0.000 2.280 57 K HA 0.030 4.350 4.320 0.000 0.000 0.202 57 K C 1.363 177.783 176.600 -0.301 0.000 1.047 57 K CA 1.208 57.299 56.287 -0.327 0.000 0.942 57 K CB -0.294 31.611 32.500 -0.991 0.000 0.739 57 K HN 0.334 nan 8.250 nan 0.000 0.457 58 A N 1.158 123.860 122.820 -0.198 0.000 2.238 58 A HA 0.012 4.332 4.320 0.000 0.000 0.208 58 A C 0.174 177.557 177.584 -0.335 0.000 1.177 58 A CA 0.316 52.211 52.037 -0.236 0.000 0.804 58 A CB -0.438 18.438 19.000 -0.207 0.000 0.823 58 A HN 0.461 nan 8.150 nan 0.000 0.482 59 H N -1.654 117.351 119.070 -0.108 0.000 2.649 59 H HA 0.327 4.883 4.556 0.000 0.000 0.258 59 H C -0.501 174.797 175.328 -0.051 0.000 1.165 59 H CA -0.406 55.600 56.048 -0.071 0.000 1.006 59 H CB 0.442 30.166 29.762 -0.063 0.000 1.743 59 H HN 0.124 nan 8.280 nan 0.000 0.609 60 V N 2.055 121.982 119.914 0.021 0.000 2.555 60 V HA -0.001 4.119 4.120 0.000 0.000 0.286 60 V C 1.278 177.387 176.094 0.026 0.000 1.044 60 V CA 0.190 62.518 62.300 0.047 0.000 1.026 60 V CB 1.142 33.031 31.823 0.110 0.000 0.981 60 V HN 0.505 nan 8.190 nan 0.000 0.480 61 L N 2.553 123.785 121.223 0.015 0.000 2.145 61 L HA 0.267 4.607 4.340 0.000 0.000 0.201 61 L C 0.624 177.516 176.870 0.035 0.000 1.075 61 L CA 0.944 55.787 54.840 0.005 0.000 0.773 61 L CB 0.135 42.177 42.059 -0.029 0.000 0.936 61 L HN 0.717 nan 8.230 nan 0.000 0.451 62 D N -1.116 119.314 120.400 0.049 0.000 2.859 62 D HA 0.614 5.254 4.640 0.000 0.000 0.223 62 D C -1.427 174.933 176.300 0.101 0.000 1.218 62 D CA -0.259 53.779 54.000 0.064 0.000 0.850 62 D CB 2.183 43.001 40.800 0.030 0.000 1.656 62 D HN 0.078 nan 8.370 nan 0.000 0.484 63 A N 2.205 125.084 122.820 0.098 0.000 2.402 63 A HA 0.595 4.915 4.320 0.000 0.000 0.291 63 A C -1.510 176.036 177.584 -0.064 0.000 1.051 63 A CA -0.627 51.463 52.037 0.089 0.000 0.716 63 A CB 1.462 20.623 19.000 0.268 0.000 1.223 63 A HN 0.380 nan 8.150 nan 0.000 0.425 64 V N 3.739 123.593 119.914 -0.100 0.000 2.370 64 V HA 0.421 4.541 4.120 0.000 0.000 0.283 64 V C -0.302 175.567 176.094 -0.375 0.000 1.023 64 V CA -0.151 61.980 62.300 -0.282 0.000 0.857 64 V CB 1.161 32.794 31.823 -0.318 0.000 0.985 64 V HN 0.721 nan 8.190 nan 0.000 0.443 65 I N 5.577 125.880 120.570 -0.445 0.000 2.339 65 I HA 0.416 4.586 4.170 0.000 0.000 0.290 65 I C -0.944 174.935 176.117 -0.396 0.000 0.994 65 I CA -0.416 60.678 61.300 -0.344 0.000 1.191 65 I CB 1.062 38.863 38.000 -0.331 0.000 1.343 65 I HN 0.491 nan 8.210 nan 0.000 0.458 66 Y N 6.523 126.798 120.300 -0.042 0.000 2.328 66 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 66 Y C -0.193 175.704 175.900 -0.004 0.000 1.008 66 Y CA -0.680 57.410 58.100 -0.016 0.000 1.129 66 Y CB 1.033 39.491 38.460 -0.003 0.000 1.185 66 Y HN 0.320 nan 8.280 nan 0.000 0.476 67 L N 3.688 124.991 121.223 0.133 0.000 2.329 67 L HA 0.499 4.839 4.340 0.000 0.000 0.279 67 L C 1.448 178.380 176.870 0.103 0.000 1.014 67 L CA -0.828 54.074 54.840 0.102 0.000 0.814 67 L CB 1.982 44.090 42.059 0.081 0.000 1.257 67 L HN 0.697 nan 8.230 nan 0.000 0.424 68 R N 0.919 121.478 120.500 0.098 0.000 2.091 68 R HA -0.132 4.208 4.340 0.000 0.000 0.238 68 R C 0.318 176.653 176.300 0.060 0.000 1.136 68 R CA 1.621 57.770 56.100 0.081 0.000 0.959 68 R CB 0.237 30.588 30.300 0.085 0.000 0.856 68 R HN 0.750 nan 8.270 nan 0.000 0.437 72 D N 0.379 120.829 120.400 0.084 0.000 2.336 72 D HA 0.172 4.812 4.640 0.000 0.000 0.228 72 D C 1.243 177.605 176.300 0.102 0.000 1.120 72 D CA -0.405 53.642 54.000 0.078 0.000 0.839 72 D CB 0.379 41.215 40.800 0.061 0.000 0.932 72 D HN 0.348 nan 8.370 nan 0.000 0.509 73 Y N 2.168 122.463 120.300 -0.009 0.000 2.114 73 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 73 Y C 2.292 178.184 175.900 -0.012 0.000 1.143 73 Y CA 1.729 59.815 58.100 -0.023 0.000 1.135 73 Y CB -0.225 38.218 38.460 -0.028 0.000 0.980 73 Y HN 0.024 nan 8.280 nan 0.000 0.499 74 A N 0.111 122.932 122.820 0.001 0.000 1.902 74 A HA -0.139 4.181 4.320 0.000 0.000 0.217 74 A C 1.547 179.092 177.584 -0.065 0.000 1.181 74 A CA 1.068 53.064 52.037 -0.069 0.000 0.623 74 A CB -0.819 18.196 19.000 0.024 0.000 0.818 74 A HN 0.594 nan 8.150 nan 0.000 0.443 78 G N 1.740 110.548 108.800 0.014 0.000 2.513 78 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 78 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 78 G C 1.419 176.361 174.900 0.070 0.000 1.160 78 G CA 1.906 47.029 45.100 0.038 0.000 0.767 78 G HN 0.194 nan 8.290 nan 0.000 0.571 79 V N -0.043 119.918 119.914 0.079 0.000 2.379 79 V HA -0.089 4.031 4.120 0.000 0.000 0.245 79 V C 2.282 178.469 176.094 0.154 0.000 1.044 79 V CA 1.570 63.923 62.300 0.088 0.000 1.036 79 V CB -0.613 31.241 31.823 0.051 0.000 0.664 79 V HN 0.665 nan 8.190 nan 0.000 0.453 80 W N 1.644 122.945 121.300 0.002 0.000 2.355 80 W HA -0.188 4.472 4.660 0.000 0.000 0.309 80 W C 2.006 178.607 176.519 0.137 0.000 1.206 80 W CA 2.093 59.476 57.345 0.063 0.000 1.284 80 W CB -0.322 29.136 29.460 -0.004 0.000 1.145 80 W HN 0.353 nan 8.180 nan 0.000 0.502 81 D N 0.660 121.202 120.400 0.236 0.000 2.149 81 D HA -0.152 4.488 4.640 0.000 0.000 0.198 81 D C 2.320 178.623 176.300 0.004 0.000 0.990 81 D CA 2.071 56.136 54.000 0.110 0.000 0.839 81 D CB -0.851 40.023 40.800 0.123 0.000 0.948 81 D HN 0.188 nan 8.370 nan 0.000 0.460 82 A N -0.324 122.517 122.820 0.035 0.000 2.015 82 A HA -0.113 4.207 4.320 0.000 0.000 0.219 82 A C 2.064 179.652 177.584 0.007 0.000 1.163 82 A CA 1.047 53.094 52.037 0.017 0.000 0.646 82 A CB -0.891 18.133 19.000 0.040 0.000 0.806 82 A HN 0.421 nan 8.150 nan 0.000 0.448 83 W N 1.311 122.480 121.300 -0.217 0.000 2.481 83 W HA 0.122 4.782 4.660 0.000 0.000 0.293 83 W C 0.813 177.127 176.519 -0.341 0.000 1.201 83 W CA 1.226 58.414 57.345 -0.263 0.000 1.328 83 W CB -0.333 28.962 29.460 -0.275 0.000 1.112 83 W HN 0.160 nan 8.180 nan 0.000 0.546 84 V N 1.833 121.448 119.914 -0.498 0.000 2.901 84 V HA 0.377 4.497 4.120 0.000 0.000 0.307 84 V C 0.344 176.134 176.094 -0.506 0.000 1.084 84 V CA -0.687 61.195 62.300 -0.697 0.000 1.184 84 V CB -0.313 31.196 31.823 -0.523 0.000 0.941 84 V HN 0.319 nan 8.190 nan 0.000 0.493 85 A N 4.283 126.809 122.820 -0.491 0.000 2.396 85 A HA 0.686 5.007 4.320 0.000 0.000 0.279 85 A C 0.864 178.317 177.584 -0.219 0.000 1.165 85 A CA 0.057 51.897 52.037 -0.328 0.000 0.824 85 A CB -0.527 18.285 19.000 -0.314 0.000 1.100 85 A HN 2.184 nan 8.150 nan 0.000 0.516 86 A N 2.336 125.056 122.820 -0.167 0.000 2.565 86 A HA 0.447 4.767 4.320 0.000 0.000 0.237 86 A C 1.712 179.235 177.584 -0.101 0.000 1.053 86 A CA 0.869 52.839 52.037 -0.112 0.000 0.755 86 A CB -0.541 18.407 19.000 -0.087 0.000 0.980 86 A HN 2.702 nan 8.150 nan 0.000 0.506 87 G N 1.972 110.727 108.800 -0.076 0.000 2.234 87 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 87 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 87 G C 0.521 175.371 174.900 -0.082 0.000 0.987 87 G CA 0.780 45.839 45.100 -0.068 0.000 0.625 87 G HN 1.001 nan 8.290 nan 0.000 0.532 88 R N 1.062 121.497 120.500 -0.108 0.000 2.718 88 R HA 0.331 4.671 4.340 0.000 0.000 0.307 88 R C 0.237 176.467 176.300 -0.116 0.000 1.244 88 R CA 0.342 56.366 56.100 -0.126 0.000 1.348 88 R CB 0.531 30.719 30.300 -0.186 0.000 1.304 88 R HN 0.420 nan 8.270 nan 0.000 0.663 89 T N -0.619 113.899 114.554 -0.061 0.000 2.869 89 T HA 0.397 4.747 4.350 0.000 0.000 0.295 89 T C -1.417 173.313 174.700 0.051 0.000 0.987 89 T CA -1.317 60.781 62.100 -0.004 0.000 1.109 89 T CB 1.292 70.193 68.868 0.055 0.000 0.932 89 T HN 0.028 nan 8.240 nan 0.000 0.518 90 P HA 0.448 nan 4.420 nan 0.000 0.277 90 P C -0.375 177.005 177.300 0.132 0.000 1.271 90 P CA -0.742 62.432 63.100 0.125 0.000 0.795 90 P CB 0.369 32.184 31.700 0.192 0.000 1.101 91 A N 0.909 123.781 122.820 0.087 0.000 2.445 91 A HA 0.331 4.651 4.320 0.000 0.000 0.242 91 A C 0.405 178.030 177.584 0.068 0.000 1.075 91 A CA 0.148 52.223 52.037 0.063 0.000 0.777 91 A CB -0.301 18.721 19.000 0.037 0.000 1.013 91 A HN 0.582 nan 8.150 nan 0.000 0.493 92 R N 0.395 120.909 120.500 0.023 0.000 2.584 92 R HA 0.611 4.951 4.340 0.000 0.000 0.276 92 R C -1.167 175.082 176.300 -0.085 0.000 1.046 92 R CA -0.188 55.883 56.100 -0.049 0.000 0.906 92 R CB 2.106 32.355 30.300 -0.085 0.000 1.215 92 R HN 1.052 nan 8.270 nan 0.000 0.449 93 A N 1.894 124.629 122.820 -0.140 0.000 2.454 93 A HA 0.685 5.005 4.320 0.000 0.000 0.302 93 A C -1.571 175.886 177.584 -0.212 0.000 1.079 93 A CA -0.616 51.335 52.037 -0.143 0.000 0.731 93 A CB 1.825 20.751 19.000 -0.123 0.000 1.299 93 A HN 0.756 nan 8.150 nan 0.000 0.413 94 C N 2.239 121.443 119.300 -0.160 0.000 2.446 94 C HA 0.805 5.265 4.460 0.000 0.000 0.329 94 C C -0.700 174.214 174.990 -0.127 0.000 1.166 94 C CA 0.096 59.023 59.018 -0.152 0.000 1.341 94 C CB -0.047 27.692 27.740 -0.002 0.000 1.970 94 C HN 1.584 nan 8.230 nan 0.000 0.452 95 V N 2.739 122.569 119.914 -0.140 0.000 3.130 95 V HA 0.659 4.779 4.120 0.000 0.000 0.310 95 V C -0.636 175.463 176.094 0.008 0.000 1.158 95 V CA -0.616 61.644 62.300 -0.067 0.000 1.029 95 V CB 1.816 33.614 31.823 -0.042 0.000 1.057 95 V HN 0.906 nan 8.190 nan 0.000 0.436 96 E N 1.266 121.480 120.200 0.024 0.000 2.130 96 E HA 0.684 5.034 4.350 0.000 0.000 0.284 96 E C -0.477 176.178 176.600 0.091 0.000 1.018 96 E CA -0.266 56.167 56.400 0.054 0.000 0.817 96 E CB 1.219 30.930 29.700 0.020 0.000 1.078 96 E HN 1.239 nan 8.360 nan 0.000 0.396 97 A N 5.174 128.071 122.820 0.128 0.000 2.488 97 A HA 0.453 4.773 4.320 0.000 0.000 0.298 97 A C -0.708 176.920 177.584 0.072 0.000 1.044 97 A CA -0.772 51.326 52.037 0.101 0.000 0.693 97 A CB 1.194 20.270 19.000 0.126 0.000 1.272 97 A HN 0.699 nan 8.150 nan 0.000 0.402 98 R N 0.915 121.438 120.500 0.038 0.000 2.594 98 R HA 0.531 4.871 4.340 0.000 0.000 0.272 98 R C -0.522 175.793 176.300 0.025 0.000 1.074 98 R CA 0.022 56.142 56.100 0.033 0.000 1.105 98 R CB 0.449 30.757 30.300 0.013 0.000 1.008 98 R HN 0.661 nan 8.270 nan 0.000 0.472 99 L N 0.520 121.781 121.223 0.063 0.000 2.299 99 L HA 0.430 4.770 4.340 0.000 0.000 0.268 99 L C 1.329 178.236 176.870 0.061 0.000 1.012 99 L CA -0.686 54.221 54.840 0.112 0.000 0.816 99 L CB 0.967 43.191 42.059 0.275 0.000 1.355 99 L HN 0.673 nan 8.230 nan 0.000 0.457 100 A N -0.209 122.676 122.820 0.109 0.000 2.125 100 A HA 0.009 4.329 4.320 0.000 0.000 0.219 100 A C 0.933 178.250 177.584 -0.445 0.000 1.156 100 A CA 1.128 53.103 52.037 -0.103 0.000 0.671 100 A CB -0.325 18.691 19.000 0.027 0.000 0.794 100 A HN 0.642 nan 8.150 nan 0.000 0.459 101 R N -1.456 118.577 120.500 -0.778 0.000 2.686 101 R HA 0.350 4.690 4.340 0.000 0.000 0.286 101 R C -2.288 173.750 176.300 -0.436 0.000 0.969 101 R CA -2.096 53.499 56.100 -0.842 0.000 0.898 101 R CB 1.273 30.629 30.300 -1.573 0.000 1.183 101 R HN -0.067 nan 8.270 nan 0.000 0.456 102 P HA -0.181 nan 4.420 nan 0.000 0.217 102 P C 0.135 177.395 177.300 -0.067 0.000 1.148 102 P CA 1.357 64.383 63.100 -0.124 0.000 0.828 102 P CB 0.383 32.020 31.700 -0.104 0.000 0.783 103 E N -2.386 117.753 120.200 -0.103 0.000 2.358 103 E HA -0.085 4.265 4.350 0.000 0.000 0.195 103 E C 0.151 176.864 176.600 0.189 0.000 1.010 103 E CA 0.290 56.703 56.400 0.022 0.000 0.856 103 E CB -0.626 29.087 29.700 0.023 0.000 0.795 103 E HN 0.297 nan 8.360 nan 0.000 0.504 104 W N 1.753 123.055 121.300 0.003 0.000 2.446 104 W HA 0.178 4.838 4.660 0.000 0.000 0.316 104 W C 1.115 177.639 176.519 0.009 0.000 1.376 104 W CA -0.725 56.623 57.345 0.005 0.000 1.300 104 W CB 0.258 29.717 29.460 -0.002 0.000 1.351 104 W HN 0.026 nan 8.180 nan 0.000 0.530 105 R N 1.639 122.265 120.500 0.211 0.000 2.223 105 R HA 0.162 4.502 4.340 0.000 0.000 0.198 105 R C -0.131 176.228 176.300 0.099 0.000 0.984 105 R CA 0.157 56.332 56.100 0.125 0.000 1.018 105 R CB 0.500 30.853 30.300 0.088 0.000 0.945 105 R HN 0.256 nan 8.270 nan 0.000 0.479 106 V N 0.483 120.445 119.914 0.080 0.000 2.969 106 V HA 0.378 4.498 4.120 0.000 0.000 0.304 106 V C -1.867 174.236 176.094 0.014 0.000 1.192 106 V CA -0.775 61.553 62.300 0.047 0.000 0.962 106 V CB 2.690 34.519 31.823 0.009 0.000 1.045 106 V HN 0.173 nan 8.190 nan 0.000 0.428 107 E N 4.901 125.138 120.200 0.063 0.000 2.292 107 E HA 0.668 5.018 4.350 0.000 0.000 0.272 107 E C -1.825 174.844 176.600 0.115 0.000 0.881 107 E CA -0.717 55.712 56.400 0.047 0.000 0.754 107 E CB 2.194 31.930 29.700 0.060 0.000 1.201 107 E HN 0.727 nan 8.360 nan 0.000 0.425 108 I N 3.444 124.046 120.570 0.054 0.000 2.498 108 I HA 0.373 4.543 4.170 0.000 0.000 0.290 108 I C -0.527 175.643 176.117 0.087 0.000 1.032 108 I CA -0.875 60.456 61.300 0.051 0.000 1.073 108 I CB 2.032 40.041 38.000 0.015 0.000 1.251 108 I HN 0.320 nan 8.210 nan 0.000 0.426 109 K N 6.900 127.368 120.400 0.113 0.000 2.425 109 K HA 0.533 4.853 4.320 0.000 0.000 0.259 109 K C -1.211 175.457 176.600 0.114 0.000 0.978 109 K CA -0.584 55.784 56.287 0.134 0.000 0.883 109 K CB 1.147 33.778 32.500 0.217 0.000 1.110 109 K HN 0.448 nan 8.250 nan 0.000 0.436 110 I N 3.273 123.912 120.570 0.115 0.000 2.412 110 I HA 0.263 4.433 4.170 0.000 0.000 0.296 110 I C 0.065 176.213 176.117 0.053 0.000 0.987 110 I CA -0.484 60.882 61.300 0.109 0.000 1.180 110 I CB 1.822 39.903 38.000 0.135 0.000 1.340 110 I HN 0.569 nan 8.210 nan 0.000 0.455 111 T N 5.224 119.771 114.554 -0.011 0.000 2.807 111 T HA 0.812 5.162 4.350 0.000 0.000 0.279 111 T C -0.127 174.492 174.700 -0.134 0.000 0.993 111 T CA -0.521 61.460 62.100 -0.199 0.000 0.970 111 T CB 2.145 70.830 68.868 -0.305 0.000 0.950 111 T HN 0.780 nan 8.240 nan 0.000 0.441 112 A N 1.983 124.697 122.820 -0.178 0.000 2.564 112 A HA 0.938 5.258 4.320 0.000 0.000 0.288 112 A C -0.695 176.829 177.584 -0.100 0.000 1.164 112 A CA -0.838 51.151 52.037 -0.080 0.000 0.712 112 A CB 1.217 20.212 19.000 -0.008 0.000 1.303 112 A HN 1.074 nan 8.150 nan 0.000 0.418 113 V N -1.360 118.538 119.914 -0.027 0.000 2.715 113 V HA 0.749 4.870 4.120 0.000 0.000 0.310 113 V C -0.223 175.854 176.094 -0.028 0.000 1.054 113 V CA -0.861 61.427 62.300 -0.020 0.000 0.928 113 V CB 1.407 33.239 31.823 0.015 0.000 1.007 113 V HN 1.040 nan 8.190 nan 0.000 0.437 114 K N 3.317 123.690 120.400 -0.045 0.000 2.298 114 K HA 0.371 4.691 4.320 0.000 0.000 0.280 114 K C 0.248 176.783 176.600 -0.109 0.000 1.032 114 K CA -0.396 55.845 56.287 -0.077 0.000 0.958 114 K CB 0.609 33.084 32.500 -0.041 0.000 0.978 114 K HN 0.831 nan 8.250 nan 0.000 0.472 115 R N 3.115 123.489 120.500 -0.209 0.000 2.570 115 R HA -0.004 4.337 4.340 0.000 0.000 0.277 115 R C -0.299 175.937 176.300 -0.107 0.000 1.039 115 R CA -0.051 55.900 56.100 -0.248 0.000 1.065 115 R CB 0.299 30.395 30.300 -0.340 0.000 0.964 115 R HN 0.653 nan 8.270 nan 0.000 0.428 116 D N 1.404 121.767 120.400 -0.061 0.000 2.341 116 D HA 0.284 4.924 4.640 0.000 0.000 0.245 116 D C 0.691 176.974 176.300 -0.028 0.000 1.106 116 D CA 0.546 54.529 54.000 -0.027 0.000 0.905 116 D CB 1.298 42.095 40.800 -0.004 0.000 1.202 116 D HN 0.659 nan 8.370 nan 0.000 0.426 117 A N 0.000 122.810 122.820 -0.017 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 117 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486