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_E DATA FIRST_RESID 0 DATA SEQUENCE HXDIRYFGTT PRYSEAVGAN GLIFLSGXVP ENGETAAEQT ADVLAQIDRW DATA SEQUENCE LAECGSDKAH VLDAVIYLRD XGDYAEXNGV WDAWVAAGRT PARACVEARL DATA SEQUENCE ARPEWRVEIK ITAVKR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.016 0.000 0.993 0 H CA 0.000 56.057 56.048 0.014 0.000 1.023 0 H CB 0.000 29.770 29.762 0.013 0.000 1.292 3 I N 1.316 121.851 120.570 -0.058 0.000 2.353 3 I HA 0.437 4.607 4.170 0.000 0.000 0.293 3 I C 0.231 176.187 176.117 -0.270 0.000 0.992 3 I CA -0.621 60.554 61.300 -0.208 0.000 1.268 3 I CB 0.960 38.753 38.000 -0.345 0.000 1.387 3 I HN 0.031 nan 8.210 nan 0.000 0.478 4 R N 5.371 125.692 120.500 -0.299 0.000 2.460 4 R HA 0.571 4.911 4.340 0.000 0.000 0.303 4 R C -1.594 174.406 176.300 -0.500 0.000 0.968 4 R CA -0.821 55.097 56.100 -0.304 0.000 0.889 4 R CB 1.786 32.008 30.300 -0.129 0.000 1.123 4 R HN 0.436 nan 8.270 nan 0.000 0.455 5 Y N 1.736 121.822 120.300 -0.357 0.000 2.393 5 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 5 Y C -0.449 175.160 175.900 -0.484 0.000 0.988 5 Y CA -0.702 57.260 58.100 -0.231 0.000 1.078 5 Y CB 1.477 39.866 38.460 -0.118 0.000 1.203 5 Y HN 0.390 nan 8.280 nan 0.000 0.453 6 F N -0.018 120.016 119.950 0.140 0.000 2.551 6 F HA 0.570 5.097 4.527 0.000 0.000 0.316 6 F C 0.750 176.520 175.800 -0.049 0.000 1.089 6 F CA -1.264 56.798 58.000 0.103 0.000 0.915 6 F CB 2.267 41.352 39.000 0.141 0.000 1.186 6 F HN 0.684 nan 8.300 nan 0.000 0.456 7 G N 1.608 110.536 108.800 0.213 0.000 2.323 7 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 7 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 7 G C -0.085 174.850 174.900 0.058 0.000 1.040 7 G CA 0.126 45.285 45.100 0.100 0.000 0.942 7 G HN 0.696 nan 8.290 nan 0.000 0.506 8 T N 1.181 115.778 114.554 0.072 0.000 2.799 8 T HA 0.492 4.842 4.350 0.000 0.000 0.296 8 T C 1.097 175.791 174.700 -0.010 0.000 0.947 8 T CA 0.695 62.810 62.100 0.025 0.000 1.141 8 T CB 1.085 69.941 68.868 -0.020 0.000 0.891 8 T HN 0.940 nan 8.240 nan 0.000 0.533 9 T N 0.976 115.492 114.554 -0.063 0.000 2.870 9 T HA 0.497 4.847 4.350 0.000 0.000 0.277 9 T C -1.884 172.711 174.700 -0.174 0.000 1.000 9 T CA -1.978 60.033 62.100 -0.149 0.000 0.982 9 T CB 0.874 69.553 68.868 -0.314 0.000 1.249 9 T HN 0.146 nan 8.240 nan 0.000 0.589 10 P HA 0.131 nan 4.420 nan 0.000 0.230 10 P C 1.078 178.277 177.300 -0.168 0.000 1.158 10 P CA 0.508 63.518 63.100 -0.150 0.000 0.769 10 P CB 0.031 31.659 31.700 -0.120 0.000 0.807 11 R N -2.081 118.258 120.500 -0.268 0.000 2.435 11 R HA 0.210 4.550 4.340 0.000 0.000 0.221 11 R C -0.063 176.166 176.300 -0.118 0.000 0.885 11 R CA 0.038 56.008 56.100 -0.217 0.000 1.018 11 R CB 0.102 30.264 30.300 -0.231 0.000 1.259 11 R HN 0.157 nan 8.270 nan 0.000 0.597 12 Y N -1.777 118.511 120.300 -0.020 0.000 2.656 12 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 12 Y C -1.355 174.528 175.900 -0.028 0.000 1.179 12 Y CA -2.049 56.039 58.100 -0.019 0.000 1.050 12 Y CB 1.023 39.473 38.460 -0.017 0.000 1.308 12 Y HN -0.143 nan 8.280 nan 0.000 0.456 13 S N 1.669 117.528 115.700 0.265 0.000 2.454 13 S HA 0.258 4.728 4.470 0.000 0.000 0.306 13 S C 0.478 175.085 174.600 0.011 0.000 1.100 13 S CA -0.815 57.477 58.200 0.154 0.000 1.087 13 S CB 1.521 64.841 63.200 0.199 0.000 1.019 13 S HN 0.701 nan 8.310 nan 0.000 0.480 14 E N 1.473 121.538 120.200 -0.224 0.000 2.118 14 E HA -0.072 4.278 4.350 0.000 0.000 0.195 14 E C 0.634 176.928 176.600 -0.509 0.000 0.992 14 E CA 0.799 56.824 56.400 -0.624 0.000 0.804 14 E CB 0.057 28.837 29.700 -1.532 0.000 0.741 14 E HN 0.645 nan 8.360 nan 0.000 0.458 15 A N 0.166 122.816 122.820 -0.284 0.000 2.486 15 A HA 0.557 4.877 4.320 0.000 0.000 0.300 15 A C -0.995 176.725 177.584 0.226 0.000 1.048 15 A CA -0.594 51.432 52.037 -0.018 0.000 0.696 15 A CB 2.054 21.026 19.000 -0.047 0.000 1.278 15 A HN -0.059 nan 8.150 nan 0.000 0.405 16 V N 0.909 120.946 119.914 0.205 0.000 2.656 16 V HA 0.794 4.914 4.120 0.000 0.000 0.307 16 V C 0.523 176.729 176.094 0.187 0.000 1.051 16 V CA 0.018 62.410 62.300 0.154 0.000 0.893 16 V CB 2.104 33.955 31.823 0.046 0.000 0.999 16 V HN 1.362 nan 8.190 nan 0.000 0.426 17 G N 2.610 111.513 108.800 0.172 0.000 2.513 17 G HA2 0.814 4.774 3.960 0.000 0.000 0.317 17 G HA3 0.814 4.774 3.960 0.000 0.000 0.317 17 G C -0.954 173.983 174.900 0.061 0.000 1.277 17 G CA -0.285 44.913 45.100 0.162 0.000 0.955 17 G HN 1.197 nan 8.290 nan 0.000 0.484 18 A N 2.307 125.175 122.820 0.080 0.000 2.488 18 A HA 0.641 4.961 4.320 0.000 0.000 0.295 18 A C 0.191 177.812 177.584 0.063 0.000 1.045 18 A CA -0.605 51.458 52.037 0.043 0.000 0.703 18 A CB 1.106 20.116 19.000 0.017 0.000 1.271 18 A HN 1.656 nan 8.150 nan 0.000 0.400 19 N N 0.834 119.560 118.700 0.043 0.000 2.699 19 N HA -0.145 4.595 4.740 0.000 0.000 0.256 19 N C 1.221 176.755 175.510 0.041 0.000 0.993 19 N CA 2.709 55.783 53.050 0.040 0.000 0.759 19 N CB -0.953 37.558 38.487 0.040 0.000 0.906 19 N HN 2.523 nan 8.380 nan 0.000 0.541 20 G N -1.835 106.987 108.800 0.036 0.000 2.267 20 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 20 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 20 G C 0.213 175.122 174.900 0.015 0.000 0.998 20 G CA 0.525 45.638 45.100 0.021 0.000 0.620 20 G HN 0.482 nan 8.290 nan 0.000 0.529 21 L N 0.589 121.835 121.223 0.040 0.000 2.399 21 L HA 0.690 5.030 4.340 0.000 0.000 0.266 21 L C 0.456 177.340 176.870 0.023 0.000 1.114 21 L CA -0.476 54.373 54.840 0.016 0.000 0.804 21 L CB 1.275 43.396 42.059 0.103 0.000 1.146 21 L HN 0.148 nan 8.230 nan 0.000 0.451 22 I N 1.792 122.297 120.570 -0.108 0.000 2.533 22 I HA 0.314 4.484 4.170 0.000 0.000 0.290 22 I C -1.185 174.801 176.117 -0.219 0.000 1.056 22 I CA -0.205 61.060 61.300 -0.057 0.000 1.057 22 I CB 2.145 40.105 38.000 -0.067 0.000 1.240 22 I HN 0.273 nan 8.210 nan 0.000 0.423 23 F N 6.460 126.418 119.950 0.013 0.000 2.460 23 F HA 0.475 5.002 4.527 0.000 0.000 0.341 23 F C -0.461 175.337 175.800 -0.002 0.000 1.130 23 F CA -0.658 57.350 58.000 0.014 0.000 0.962 23 F CB 1.506 40.515 39.000 0.016 0.000 1.171 23 F HN 0.145 nan 8.300 nan 0.000 0.436 24 L N 2.523 123.811 121.223 0.109 0.000 2.312 24 L HA 0.414 4.754 4.340 0.000 0.000 0.281 24 L C 0.583 177.464 176.870 0.019 0.000 1.070 24 L CA 0.153 55.011 54.840 0.030 0.000 0.805 24 L CB 1.412 43.487 42.059 0.027 0.000 1.174 24 L HN 0.525 nan 8.230 nan 0.000 0.434 25 S N 1.075 116.727 115.700 -0.080 0.000 2.572 25 S HA 0.275 4.745 4.470 0.000 0.000 0.262 25 S C 0.663 175.203 174.600 -0.100 0.000 1.375 25 S CA -0.004 58.121 58.200 -0.125 0.000 0.996 25 S CB 0.372 63.398 63.200 -0.291 0.000 0.892 25 S HN 0.877 nan 8.310 nan 0.000 0.562 29 P HA 0.307 nan 4.420 nan 0.000 0.271 29 P C -0.044 177.121 177.300 -0.224 0.000 1.226 29 P CA 0.302 63.211 63.100 -0.318 0.000 0.765 29 P CB 0.483 32.090 31.700 -0.157 0.000 0.835 30 E N 1.247 121.396 120.200 -0.085 0.000 2.431 30 E HA 0.099 4.449 4.350 0.000 0.000 0.200 30 E C 0.056 176.685 176.600 0.048 0.000 0.995 30 E CA 0.326 56.733 56.400 0.013 0.000 0.915 30 E CB 0.258 29.965 29.700 0.012 0.000 0.930 30 E HN 0.462 nan 8.360 nan 0.000 0.496 31 N N -0.064 118.651 118.700 0.026 0.000 2.308 31 N HA 0.435 5.175 4.740 0.000 0.000 0.283 31 N C -0.588 174.942 175.510 0.033 0.000 1.105 31 N CA 0.104 53.175 53.050 0.034 0.000 0.840 31 N CB 2.266 40.763 38.487 0.017 0.000 1.633 31 N HN 0.150 nan 8.380 nan 0.000 0.476 32 G N 0.652 109.479 108.800 0.044 0.000 2.539 32 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 32 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 32 G C -0.227 174.707 174.900 0.056 0.000 1.258 32 G CA -0.511 44.613 45.100 0.040 0.000 0.846 32 G HN 0.538 nan 8.290 nan 0.000 0.647 33 E N -0.919 119.308 120.200 0.046 0.000 2.207 33 E HA 0.113 4.463 4.350 0.000 0.000 0.197 33 E C 1.722 178.351 176.600 0.048 0.000 0.914 33 E CA 0.817 57.247 56.400 0.049 0.000 0.914 33 E CB 0.277 30.000 29.700 0.038 0.000 0.893 33 E HN 0.848 nan 8.360 nan 0.000 0.479 34 T N -1.330 113.247 114.554 0.037 0.000 2.849 34 T HA 0.399 4.749 4.350 0.000 0.000 0.284 34 T C 1.268 175.989 174.700 0.034 0.000 1.004 34 T CA 0.002 62.122 62.100 0.034 0.000 1.021 34 T CB 1.664 70.548 68.868 0.026 0.000 1.013 34 T HN 0.064 nan 8.240 nan 0.000 0.527 35 A N 1.603 124.444 122.820 0.034 0.000 1.917 35 A HA 0.030 4.350 4.320 0.000 0.000 0.219 35 A C 2.661 180.257 177.584 0.020 0.000 1.182 35 A CA 2.265 54.321 52.037 0.032 0.000 0.633 35 A CB -1.614 17.406 19.000 0.033 0.000 0.819 35 A HN 1.298 nan 8.150 nan 0.000 0.448 36 A N -0.542 122.289 122.820 0.018 0.000 1.902 36 A HA -0.163 4.157 4.320 0.000 0.000 0.217 36 A C 1.930 179.518 177.584 0.008 0.000 1.181 36 A CA 1.795 53.840 52.037 0.013 0.000 0.623 36 A CB -0.532 18.477 19.000 0.015 0.000 0.818 36 A HN 0.623 nan 8.150 nan 0.000 0.443 37 E N -0.468 119.739 120.200 0.011 0.000 2.072 37 E HA -0.195 4.155 4.350 0.000 0.000 0.191 37 E C 2.337 178.936 176.600 -0.001 0.000 0.985 37 E CA 1.408 57.813 56.400 0.007 0.000 0.801 37 E CB -0.152 29.558 29.700 0.016 0.000 0.750 37 E HN 0.696 nan 8.360 nan 0.000 0.452 38 Q N -0.204 119.599 119.800 0.006 0.000 2.119 38 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 38 Q C 2.192 178.170 176.000 -0.036 0.000 0.972 38 Q CA 1.533 57.333 55.803 -0.005 0.000 0.847 38 Q CB 0.043 28.794 28.738 0.023 0.000 0.903 38 Q HN 0.272 nan 8.270 nan 0.000 0.433 39 T N 1.064 115.600 114.554 -0.029 0.000 2.708 39 T HA -0.163 4.187 4.350 0.000 0.000 0.266 39 T C 1.939 176.579 174.700 -0.101 0.000 1.037 39 T CA 1.285 63.354 62.100 -0.052 0.000 1.146 39 T CB -0.295 68.564 68.868 -0.016 0.000 0.865 39 T HN 0.377 nan 8.240 nan 0.000 0.435 40 A N 1.595 124.371 122.820 -0.074 0.000 1.902 40 A HA -0.177 4.143 4.320 0.000 0.000 0.217 40 A C 2.084 179.607 177.584 -0.101 0.000 1.181 40 A CA 2.200 54.184 52.037 -0.088 0.000 0.623 40 A CB -0.930 18.048 19.000 -0.036 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.443 41 D N -0.733 119.622 120.400 -0.074 0.000 2.097 41 D HA -0.124 4.516 4.640 0.000 0.000 0.195 41 D C 1.754 177.995 176.300 -0.099 0.000 0.989 41 D CA 1.578 55.536 54.000 -0.069 0.000 0.827 41 D CB -0.071 40.700 40.800 -0.048 0.000 0.966 41 D HN 0.132 nan 8.370 nan 0.000 0.456 42 V N 0.469 120.309 119.914 -0.124 0.000 2.295 42 V HA -0.224 3.896 4.120 0.000 0.000 0.246 42 V C 2.581 178.561 176.094 -0.191 0.000 1.049 42 V CA 1.405 63.620 62.300 -0.141 0.000 1.024 42 V CB -0.527 31.213 31.823 -0.139 0.000 0.648 42 V HN 0.350 nan 8.190 nan 0.000 0.447 43 L N -0.039 120.989 121.223 -0.325 0.000 2.141 43 L HA -0.121 4.219 4.340 0.000 0.000 0.209 43 L C 2.666 179.348 176.870 -0.313 0.000 1.094 43 L CA 1.314 55.787 54.840 -0.613 0.000 0.763 43 L CB -0.765 40.576 42.059 -1.197 0.000 0.908 43 L HN 0.363 nan 8.230 nan 0.000 0.437 44 A N -0.348 122.372 122.820 -0.166 0.000 1.930 44 A HA -0.219 4.101 4.320 0.000 0.000 0.217 44 A C 2.242 179.801 177.584 -0.042 0.000 1.175 44 A CA 1.322 53.328 52.037 -0.052 0.000 0.627 44 A CB -0.346 18.627 19.000 -0.046 0.000 0.815 44 A HN 0.453 nan 8.150 nan 0.000 0.443 45 Q N -0.563 119.211 119.800 -0.043 0.000 2.079 45 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 45 Q C 1.979 178.034 176.000 0.091 0.000 0.974 45 Q CA 1.446 57.253 55.803 0.006 0.000 0.840 45 Q CB -0.327 28.456 28.738 0.076 0.000 0.898 45 Q HN 0.730 nan 8.270 nan 0.000 0.430 46 I N 1.180 121.795 120.570 0.076 0.000 2.208 46 I HA -0.306 3.864 4.170 0.000 0.000 0.245 46 I C 1.671 177.888 176.117 0.166 0.000 1.097 46 I CA 1.079 62.463 61.300 0.140 0.000 1.363 46 I CB -0.244 37.791 38.000 0.059 0.000 1.051 46 I HN 0.168 nan 8.210 nan 0.000 0.413 47 D N 0.585 121.070 120.400 0.142 0.000 2.097 47 D HA -0.168 4.472 4.640 0.000 0.000 0.195 47 D C 2.310 178.614 176.300 0.007 0.000 0.989 47 D CA 1.184 55.260 54.000 0.127 0.000 0.827 47 D CB -0.267 40.623 40.800 0.149 0.000 0.966 47 D HN 0.227 nan 8.370 nan 0.000 0.456 48 R N -0.485 119.956 120.500 -0.098 0.000 2.113 48 R HA -0.178 4.162 4.340 0.000 0.000 0.244 48 R C 2.409 178.522 176.300 -0.312 0.000 1.142 48 R CA 1.736 57.659 56.100 -0.294 0.000 0.953 48 R CB -0.325 29.663 30.300 -0.519 0.000 0.860 48 R HN 0.328 nan 8.270 nan 0.000 0.438 49 W N 0.063 121.354 121.300 -0.016 0.000 2.453 49 W HA 0.026 4.686 4.660 0.000 0.000 0.289 49 W C 1.891 178.342 176.519 -0.112 0.000 1.215 49 W CA 0.065 57.379 57.345 -0.050 0.000 1.297 49 W CB -0.131 29.315 29.460 -0.024 0.000 1.113 49 W HN 0.041 nan 8.180 nan 0.000 0.551 50 L N 0.170 121.477 121.223 0.140 0.000 2.017 50 L HA -0.233 4.107 4.340 0.000 0.000 0.208 50 L C 2.694 179.542 176.870 -0.038 0.000 1.073 50 L CA 1.415 56.276 54.840 0.034 0.000 0.745 50 L CB -1.345 40.750 42.059 0.061 0.000 0.894 50 L HN -0.004 nan 8.230 nan 0.000 0.432 51 A N -0.182 122.618 122.820 -0.033 0.000 1.940 51 A HA -0.290 4.030 4.320 0.000 0.000 0.219 51 A C 2.224 179.761 177.584 -0.078 0.000 1.176 51 A CA 2.086 54.088 52.037 -0.060 0.000 0.631 51 A CB -0.566 18.397 19.000 -0.060 0.000 0.814 51 A HN 0.473 nan 8.150 nan 0.000 0.446 52 E N -1.003 119.146 120.200 -0.085 0.000 2.153 52 E HA -0.167 4.183 4.350 0.000 0.000 0.194 52 E C 1.263 177.678 176.600 -0.308 0.000 0.988 52 E CA 1.399 57.748 56.400 -0.086 0.000 0.811 52 E CB -0.199 29.531 29.700 0.051 0.000 0.746 52 E HN 0.644 nan 8.360 nan 0.000 0.466 53 C N 0.173 119.203 119.300 -0.449 0.000 2.673 53 C HA 0.376 4.836 4.460 0.000 0.000 0.274 53 C C 1.285 176.146 174.990 -0.215 0.000 1.276 53 C CA 0.231 58.900 59.018 -0.582 0.000 1.701 53 C CB -0.914 26.500 27.740 -0.544 0.000 1.836 53 C HN 0.646 nan 8.230 nan 0.000 0.596 54 G N 1.434 110.152 108.800 -0.137 0.000 2.198 54 G HA2 -0.182 3.778 3.960 0.000 0.000 0.257 54 G HA3 -0.182 3.778 3.960 0.000 0.000 0.257 54 G C 0.028 174.853 174.900 -0.125 0.000 1.042 54 G CA 0.580 45.623 45.100 -0.095 0.000 0.791 54 G HN 0.591 nan 8.290 nan 0.000 0.502 55 S N -0.889 114.741 115.700 -0.115 0.000 2.811 55 S HA 0.824 5.294 4.470 0.000 0.000 0.311 55 S C -0.744 173.825 174.600 -0.052 0.000 1.152 55 S CA 0.477 58.612 58.200 -0.108 0.000 0.864 55 S CB 1.736 64.894 63.200 -0.071 0.000 1.226 55 S HN 1.030 nan 8.310 nan 0.000 0.541 56 D N -1.033 119.371 120.400 0.006 0.000 2.713 56 D HA 0.261 4.901 4.640 0.000 0.000 0.306 56 D C 0.100 176.412 176.300 0.019 0.000 1.299 56 D CA -0.734 53.279 54.000 0.023 0.000 0.823 56 D CB 0.389 41.198 40.800 0.015 0.000 1.353 56 D HN 0.465 nan 8.370 nan 0.000 0.447 57 K N -0.532 119.815 120.400 -0.089 0.000 2.280 57 K HA -0.016 4.304 4.320 0.000 0.000 0.202 57 K C 1.279 177.690 176.600 -0.314 0.000 1.047 57 K CA 1.209 57.330 56.287 -0.277 0.000 0.942 57 K CB -0.263 31.740 32.500 -0.828 0.000 0.739 57 K HN 0.351 nan 8.250 nan 0.000 0.457 58 A N 1.033 123.715 122.820 -0.231 0.000 2.259 58 A HA 0.026 4.346 4.320 0.000 0.000 0.208 58 A C 0.124 177.468 177.584 -0.401 0.000 1.201 58 A CA 0.234 52.095 52.037 -0.294 0.000 0.824 58 A CB -0.415 18.420 19.000 -0.274 0.000 0.838 58 A HN 0.493 nan 8.150 nan 0.000 0.485 59 H N -1.904 117.100 119.070 -0.109 0.000 2.750 59 H HA 0.318 4.874 4.556 0.000 0.000 0.252 59 H C -0.636 174.658 175.328 -0.056 0.000 1.176 59 H CA -0.318 55.686 56.048 -0.073 0.000 0.987 59 H CB 0.719 30.442 29.762 -0.065 0.000 1.810 59 H HN 0.136 nan 8.280 nan 0.000 0.630 60 V N 1.988 121.911 119.914 0.016 0.000 2.498 60 V HA 0.035 4.155 4.120 0.000 0.000 0.279 60 V C 1.119 177.224 176.094 0.017 0.000 1.048 60 V CA 0.133 62.453 62.300 0.033 0.000 0.967 60 V CB 1.330 33.204 31.823 0.084 0.000 0.988 60 V HN 0.489 nan 8.190 nan 0.000 0.473 61 L N 2.559 123.785 121.223 0.005 0.000 2.221 61 L HA 0.332 4.672 4.340 0.000 0.000 0.202 61 L C 0.536 177.423 176.870 0.027 0.000 1.074 61 L CA 0.734 55.574 54.840 -0.001 0.000 0.795 61 L CB 0.180 42.218 42.059 -0.034 0.000 0.960 61 L HN 0.688 nan 8.230 nan 0.000 0.458 62 D N -0.832 119.589 120.400 0.034 0.000 2.859 62 D HA 0.609 5.249 4.640 0.000 0.000 0.223 62 D C -1.388 174.965 176.300 0.088 0.000 1.218 62 D CA -0.266 53.765 54.000 0.051 0.000 0.850 62 D CB 2.169 42.978 40.800 0.015 0.000 1.656 62 D HN 0.065 nan 8.370 nan 0.000 0.484 63 A N 2.267 125.146 122.820 0.098 0.000 2.359 63 A HA 0.627 4.947 4.320 0.000 0.000 0.303 63 A C -1.396 176.149 177.584 -0.064 0.000 1.066 63 A CA -0.624 51.465 52.037 0.086 0.000 0.730 63 A CB 1.495 20.659 19.000 0.273 0.000 1.211 63 A HN 0.388 nan 8.150 nan 0.000 0.439 64 V N 3.870 123.722 119.914 -0.102 0.000 2.384 64 V HA 0.420 4.540 4.120 0.000 0.000 0.287 64 V C -0.394 175.465 176.094 -0.391 0.000 1.020 64 V CA -0.129 62.008 62.300 -0.270 0.000 0.850 64 V CB 1.072 32.740 31.823 -0.259 0.000 0.987 64 V HN 0.723 nan 8.190 nan 0.000 0.436 65 I N 5.506 125.799 120.570 -0.461 0.000 2.362 65 I HA 0.433 4.603 4.170 0.000 0.000 0.289 65 I C -1.022 174.845 176.117 -0.418 0.000 0.994 65 I CA -0.501 60.585 61.300 -0.357 0.000 1.158 65 I CB 1.211 39.036 38.000 -0.290 0.000 1.315 65 I HN 0.478 nan 8.210 nan 0.000 0.451 66 Y N 6.483 126.765 120.300 -0.030 0.000 2.328 66 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 66 Y C -0.133 175.770 175.900 0.006 0.000 1.008 66 Y CA -0.628 57.467 58.100 -0.009 0.000 1.129 66 Y CB 1.025 39.487 38.460 0.004 0.000 1.185 66 Y HN 0.322 nan 8.280 nan 0.000 0.476 67 L N 3.813 125.120 121.223 0.140 0.000 2.329 67 L HA 0.500 4.840 4.340 0.000 0.000 0.279 67 L C 1.434 178.367 176.870 0.106 0.000 1.014 67 L CA -0.805 54.099 54.840 0.107 0.000 0.814 67 L CB 2.061 44.169 42.059 0.081 0.000 1.257 67 L HN 0.705 nan 8.230 nan 0.000 0.424 68 R N 0.914 121.474 120.500 0.100 0.000 2.073 68 R HA -0.109 4.231 4.340 0.000 0.000 0.234 68 R C 0.250 176.585 176.300 0.058 0.000 1.134 68 R CA 1.474 57.623 56.100 0.081 0.000 0.952 68 R CB 0.254 30.603 30.300 0.082 0.000 0.850 68 R HN 0.751 nan 8.270 nan 0.000 0.433 72 D N 0.112 120.563 120.400 0.086 0.000 2.328 72 D HA 0.177 4.817 4.640 0.000 0.000 0.226 72 D C 1.348 177.713 176.300 0.107 0.000 1.066 72 D CA -0.383 53.665 54.000 0.080 0.000 0.861 72 D CB 0.235 41.076 40.800 0.067 0.000 0.912 72 D HN 0.333 nan 8.370 nan 0.000 0.521 73 Y N 1.979 122.273 120.300 -0.010 0.000 2.089 73 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 73 Y C 2.272 178.163 175.900 -0.014 0.000 1.139 73 Y CA 1.785 59.870 58.100 -0.025 0.000 1.123 73 Y CB -0.422 38.019 38.460 -0.031 0.000 0.980 73 Y HN 0.005 nan 8.280 nan 0.000 0.493 74 A N 0.141 122.952 122.820 -0.015 0.000 1.933 74 A HA -0.164 4.156 4.320 0.000 0.000 0.218 74 A C 1.555 179.092 177.584 -0.080 0.000 1.175 74 A CA 1.157 53.139 52.037 -0.091 0.000 0.628 74 A CB -0.859 18.143 19.000 0.004 0.000 0.814 74 A HN 0.615 nan 8.150 nan 0.000 0.444 78 G N 1.576 110.380 108.800 0.006 0.000 2.476 78 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 78 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 78 G C 1.398 176.340 174.900 0.070 0.000 1.164 78 G CA 1.804 46.925 45.100 0.033 0.000 0.768 78 G HN 0.191 nan 8.290 nan 0.000 0.560 79 V N 0.005 119.967 119.914 0.079 0.000 2.488 79 V HA -0.064 4.056 4.120 0.000 0.000 0.246 79 V C 2.256 178.451 176.094 0.168 0.000 1.046 79 V CA 1.456 63.811 62.300 0.093 0.000 1.053 79 V CB -0.502 31.353 31.823 0.054 0.000 0.679 79 V HN 0.686 nan 8.190 nan 0.000 0.458 80 W N 1.619 122.926 121.300 0.011 0.000 2.379 80 W HA -0.148 4.512 4.660 -0.000 0.000 0.307 80 W C 1.875 178.484 176.519 0.151 0.000 1.200 80 W CA 1.772 59.167 57.345 0.083 0.000 1.297 80 W CB -0.355 29.114 29.460 0.016 0.000 1.140 80 W HN 0.350 nan 8.180 nan 0.000 0.507 81 D N 0.951 121.508 120.400 0.262 0.000 2.182 81 D HA -0.157 4.483 4.640 0.000 0.000 0.201 81 D C 2.302 178.609 176.300 0.012 0.000 0.986 81 D CA 2.098 56.167 54.000 0.116 0.000 0.847 81 D CB -0.755 40.118 40.800 0.121 0.000 0.942 81 D HN 0.208 nan 8.370 nan 0.000 0.467 82 A N -0.675 122.174 122.820 0.048 0.000 2.067 82 A HA -0.060 4.260 4.320 0.000 0.000 0.217 82 A C 1.990 179.592 177.584 0.030 0.000 1.156 82 A CA 0.724 52.779 52.037 0.030 0.000 0.683 82 A CB -0.721 18.309 19.000 0.050 0.000 0.808 82 A HN 0.402 nan 8.150 nan 0.000 0.455 83 W N 1.165 122.346 121.300 -0.199 0.000 2.574 83 W HA 0.158 4.818 4.660 -0.000 0.000 0.282 83 W C 0.723 177.043 176.519 -0.333 0.000 1.197 83 W CA 1.052 58.250 57.345 -0.244 0.000 1.376 83 W CB -0.288 29.021 29.460 -0.252 0.000 1.091 83 W HN 0.135 nan 8.180 nan 0.000 0.569 84 V N 2.099 121.715 119.914 -0.496 0.000 2.814 84 V HA 0.349 4.469 4.120 0.000 0.000 0.307 84 V C 0.342 176.103 176.094 -0.554 0.000 1.089 84 V CA -0.602 61.253 62.300 -0.743 0.000 1.212 84 V CB -0.447 31.026 31.823 -0.585 0.000 0.912 84 V HN 0.331 nan 8.190 nan 0.000 0.497 85 A N 4.476 126.959 122.820 -0.561 0.000 2.396 85 A HA 0.685 5.005 4.320 0.000 0.000 0.279 85 A C 0.862 178.292 177.584 -0.256 0.000 1.165 85 A CA 0.060 51.869 52.037 -0.380 0.000 0.824 85 A CB -0.483 18.295 19.000 -0.370 0.000 1.100 85 A HN 2.186 nan 8.150 nan 0.000 0.516 86 A N 2.378 125.082 122.820 -0.194 0.000 2.546 86 A HA 0.459 4.779 4.320 0.000 0.000 0.243 86 A C 1.691 179.204 177.584 -0.118 0.000 1.063 86 A CA 0.800 52.758 52.037 -0.132 0.000 0.757 86 A CB -0.556 18.382 19.000 -0.103 0.000 0.991 86 A HN 2.690 nan 8.150 nan 0.000 0.503 87 G N 1.946 110.691 108.800 -0.092 0.000 2.212 87 G HA2 -0.246 3.714 3.960 0.000 0.000 0.266 87 G HA3 -0.246 3.714 3.960 0.000 0.000 0.266 87 G C 0.592 175.434 174.900 -0.096 0.000 0.978 87 G CA 0.594 45.645 45.100 -0.081 0.000 0.632 87 G HN 0.869 nan 8.290 nan 0.000 0.537 88 R N 1.101 121.524 120.500 -0.128 0.000 2.734 88 R HA 0.231 4.571 4.340 0.000 0.000 0.395 88 R C 0.454 176.669 176.300 -0.140 0.000 1.096 88 R CA 0.567 56.576 56.100 -0.153 0.000 1.071 88 R CB 0.090 30.258 30.300 -0.221 0.000 1.348 88 R HN 0.589 nan 8.270 nan 0.000 0.600 89 T N -0.185 114.321 114.554 -0.081 0.000 2.856 89 T HA 0.493 4.843 4.350 0.000 0.000 0.292 89 T C -1.588 173.137 174.700 0.042 0.000 0.980 89 T CA -1.228 60.857 62.100 -0.025 0.000 1.091 89 T CB 1.736 70.624 68.868 0.034 0.000 0.936 89 T HN 0.024 nan 8.240 nan 0.000 0.503 90 P HA 0.493 nan 4.420 nan 0.000 0.281 90 P C -0.378 177.006 177.300 0.140 0.000 1.281 90 P CA -0.783 62.390 63.100 0.122 0.000 0.811 90 P CB 0.454 32.257 31.700 0.172 0.000 1.154 91 A N 1.051 123.924 122.820 0.088 0.000 2.520 91 A HA 0.282 4.603 4.320 0.000 0.000 0.235 91 A C 0.442 178.068 177.584 0.069 0.000 1.065 91 A CA 0.340 52.415 52.037 0.063 0.000 0.764 91 A CB -0.367 18.655 19.000 0.036 0.000 1.002 91 A HN 0.595 nan 8.150 nan 0.000 0.502 92 R N 0.228 120.742 120.500 0.022 0.000 2.668 92 R HA 0.636 4.976 4.340 0.000 0.000 0.272 92 R C -1.301 174.948 176.300 -0.086 0.000 1.019 92 R CA -0.137 55.933 56.100 -0.050 0.000 0.894 92 R CB 2.180 32.425 30.300 -0.092 0.000 1.228 92 R HN 1.141 nan 8.270 nan 0.000 0.460 93 A N 1.597 124.331 122.820 -0.143 0.000 2.515 93 A HA 0.648 4.968 4.320 0.000 0.000 0.298 93 A C -1.701 175.758 177.584 -0.208 0.000 1.059 93 A CA -0.601 51.349 52.037 -0.145 0.000 0.698 93 A CB 1.788 20.713 19.000 -0.125 0.000 1.289 93 A HN 0.741 nan 8.150 nan 0.000 0.404 94 C N 2.506 121.703 119.300 -0.171 0.000 2.516 94 C HA 0.815 5.275 4.460 0.000 0.000 0.338 94 C C -0.678 174.213 174.990 -0.164 0.000 1.132 94 C CA 0.152 59.068 59.018 -0.171 0.000 1.310 94 C CB 0.009 27.731 27.740 -0.031 0.000 1.898 94 C HN 1.693 nan 8.230 nan 0.000 0.452 95 V N 2.681 122.505 119.914 -0.150 0.000 3.160 95 V HA 0.685 4.805 4.120 0.000 0.000 0.310 95 V C -0.756 175.341 176.094 0.004 0.000 1.181 95 V CA -0.600 61.656 62.300 -0.074 0.000 1.047 95 V CB 1.835 33.641 31.823 -0.028 0.000 1.068 95 V HN 0.898 nan 8.190 nan 0.000 0.441 96 E N 0.863 121.077 120.200 0.023 0.000 2.156 96 E HA 0.742 5.092 4.350 0.000 0.000 0.279 96 E C -0.582 176.072 176.600 0.090 0.000 0.965 96 E CA -0.346 56.086 56.400 0.053 0.000 0.789 96 E CB 1.582 31.291 29.700 0.015 0.000 1.098 96 E HN 1.304 nan 8.360 nan 0.000 0.397 97 A N 4.030 126.919 122.820 0.115 0.000 2.577 97 A HA 0.417 4.737 4.320 0.000 0.000 0.297 97 A C -0.984 176.639 177.584 0.064 0.000 1.060 97 A CA -0.972 51.114 52.037 0.083 0.000 0.697 97 A CB 1.007 20.062 19.000 0.092 0.000 1.281 97 A HN 0.788 nan 8.150 nan 0.000 0.402 98 R N 1.592 122.112 120.500 0.033 0.000 2.490 98 R HA 0.734 5.074 4.340 0.000 0.000 0.278 98 R C -0.806 175.512 176.300 0.030 0.000 1.069 98 R CA -0.384 55.737 56.100 0.035 0.000 1.080 98 R CB 0.335 30.645 30.300 0.016 0.000 1.030 98 R HN 0.531 nan 8.270 nan 0.000 0.491 99 L N 1.455 122.723 121.223 0.075 0.000 2.421 99 L HA 0.510 4.850 4.340 0.000 0.000 0.267 99 L C 1.455 178.387 176.870 0.103 0.000 1.036 99 L CA -0.888 54.032 54.840 0.134 0.000 0.829 99 L CB 0.930 43.163 42.059 0.289 0.000 1.437 99 L HN 0.890 nan 8.230 nan 0.000 0.488 100 A N -0.422 122.516 122.820 0.198 0.000 2.019 100 A HA 0.012 4.332 4.320 0.000 0.000 0.219 100 A C 0.877 178.258 177.584 -0.338 0.000 1.164 100 A CA 1.170 53.209 52.037 0.003 0.000 0.644 100 A CB -0.288 18.823 19.000 0.184 0.000 0.805 100 A HN 0.551 nan 8.150 nan 0.000 0.449 101 R N -1.216 118.874 120.500 -0.683 0.000 2.621 101 R HA 0.302 4.642 4.340 0.000 0.000 0.292 101 R C -2.418 173.601 176.300 -0.468 0.000 0.969 101 R CA -1.984 53.616 56.100 -0.833 0.000 0.887 101 R CB 1.267 30.580 30.300 -1.644 0.000 1.180 101 R HN 0.039 nan 8.270 nan 0.000 0.450 102 P HA -0.126 nan 4.420 nan 0.000 0.222 102 P C 0.209 177.456 177.300 -0.088 0.000 1.147 102 P CA 1.217 64.238 63.100 -0.131 0.000 0.790 102 P CB 0.511 32.149 31.700 -0.102 0.000 0.780 103 E N -1.139 118.966 120.200 -0.158 0.000 2.150 103 E HA -0.113 4.237 4.350 0.000 0.000 0.193 103 E C 0.497 177.182 176.600 0.142 0.000 0.985 103 E CA 0.557 56.937 56.400 -0.033 0.000 0.814 103 E CB -0.600 29.070 29.700 -0.050 0.000 0.752 103 E HN 0.309 nan 8.360 nan 0.000 0.466 104 W N 1.595 122.902 121.300 0.011 0.000 2.368 104 W HA 0.163 4.823 4.660 -0.000 0.000 0.316 104 W C 1.052 177.581 176.519 0.017 0.000 1.375 104 W CA -0.436 56.917 57.345 0.013 0.000 1.261 104 W CB 0.100 29.566 29.460 0.011 0.000 1.298 104 W HN 0.073 nan 8.180 nan 0.000 0.539 105 R N 1.586 122.222 120.500 0.227 0.000 2.308 105 R HA 0.231 4.571 4.340 0.000 0.000 0.202 105 R C -0.254 176.115 176.300 0.114 0.000 0.898 105 R CA 0.041 56.224 56.100 0.139 0.000 1.046 105 R CB 0.959 31.317 30.300 0.098 0.000 1.026 105 R HN 0.211 nan 8.270 nan 0.000 0.512 106 V N 0.744 120.719 119.914 0.101 0.000 2.969 106 V HA 0.339 4.459 4.120 0.000 0.000 0.304 106 V C -1.929 174.182 176.094 0.029 0.000 1.192 106 V CA -0.719 61.619 62.300 0.063 0.000 0.962 106 V CB 2.598 34.435 31.823 0.024 0.000 1.045 106 V HN 0.141 nan 8.190 nan 0.000 0.428 107 E N 5.014 125.258 120.200 0.073 0.000 2.308 107 E HA 0.645 4.995 4.350 0.000 0.000 0.275 107 E C -1.791 174.874 176.600 0.108 0.000 0.890 107 E CA -0.678 55.756 56.400 0.056 0.000 0.754 107 E CB 2.112 31.864 29.700 0.087 0.000 1.207 107 E HN 0.713 nan 8.360 nan 0.000 0.426 108 I N 3.502 124.095 120.570 0.038 0.000 2.436 108 I HA 0.344 4.514 4.170 0.000 0.000 0.289 108 I C -0.682 175.469 176.117 0.057 0.000 1.010 108 I CA -0.972 60.345 61.300 0.027 0.000 1.098 108 I CB 1.858 39.855 38.000 -0.004 0.000 1.266 108 I HN 0.287 nan 8.210 nan 0.000 0.434 109 K N 7.368 127.816 120.400 0.079 0.000 2.265 109 K HA 0.556 4.876 4.320 0.000 0.000 0.267 109 K C -1.329 175.318 176.600 0.079 0.000 0.994 109 K CA -0.276 56.071 56.287 0.100 0.000 0.860 109 K CB 0.802 33.409 32.500 0.178 0.000 1.099 109 K HN 0.414 nan 8.250 nan 0.000 0.448 110 I N 3.970 124.585 120.570 0.075 0.000 2.404 110 I HA 0.307 4.477 4.170 0.000 0.000 0.293 110 I C -0.328 175.780 176.117 -0.016 0.000 0.992 110 I CA -0.569 60.770 61.300 0.065 0.000 1.149 110 I CB 1.762 39.821 38.000 0.097 0.000 1.315 110 I HN 0.658 nan 8.210 nan 0.000 0.446 111 T N 5.391 119.896 114.554 -0.082 0.000 2.824 111 T HA 0.813 5.163 4.350 0.000 0.000 0.280 111 T C -0.020 174.567 174.700 -0.187 0.000 0.995 111 T CA -0.480 61.441 62.100 -0.299 0.000 1.009 111 T CB 2.092 70.726 68.868 -0.390 0.000 0.955 111 T HN 0.784 nan 8.240 nan 0.000 0.452 112 A N 1.980 124.666 122.820 -0.225 0.000 2.564 112 A HA 0.921 5.241 4.320 0.000 0.000 0.288 112 A C -0.756 176.768 177.584 -0.099 0.000 1.164 112 A CA -0.842 51.135 52.037 -0.099 0.000 0.712 112 A CB 1.207 20.187 19.000 -0.034 0.000 1.303 112 A HN 1.009 nan 8.150 nan 0.000 0.418 113 V N -1.538 118.359 119.914 -0.029 0.000 2.715 113 V HA 0.701 4.821 4.120 0.000 0.000 0.310 113 V C -0.217 175.849 176.094 -0.047 0.000 1.054 113 V CA -0.935 61.350 62.300 -0.024 0.000 0.928 113 V CB 1.453 33.283 31.823 0.012 0.000 1.007 113 V HN 0.970 nan 8.190 nan 0.000 0.437 114 K N 3.062 123.429 120.400 -0.055 0.000 2.298 114 K HA 0.398 4.718 4.320 0.000 0.000 0.280 114 K C 0.402 176.929 176.600 -0.122 0.000 1.032 114 K CA -0.492 55.744 56.287 -0.085 0.000 0.958 114 K CB 0.715 33.191 32.500 -0.041 0.000 0.978 114 K HN 0.834 nan 8.250 nan 0.000 0.472 115 R N 0.000 120.375 120.500 -0.208 0.000 2.786 115 R HA 0.000 4.340 4.340 0.000 0.000 0.208 115 R CA 0.000 55.950 56.100 -0.250 0.000 0.921 115 R CB 0.000 30.093 30.300 -0.345 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535