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 3etx_1_C DATA FIRST_RESID 5 DATA SEQUENCE ASLVGELQAA DAEYQNLANQ EEARFNEERA QADAARQALA QNEQVYNELS DATA SEQUENCE QRAQRLQAEA NTRFYKSQYQ ELASKYEDAL KKLEAEMEQQ KAVISDFEKI DATA SEQUENCE QALRAG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.583 177.584 -0.002 0.000 1.274 5 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 5 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 6 S N 0.965 116.664 115.700 -0.002 0.000 2.603 6 S HA 0.031 4.502 4.470 0.002 0.000 0.220 6 S C 1.525 176.124 174.600 -0.001 0.000 0.967 6 S CA 1.119 59.319 58.200 -0.001 0.000 0.920 6 S CB -0.489 62.711 63.200 -0.000 0.000 0.773 6 S HN 0.618 nan 8.310 nan 0.000 0.529 7 L N 1.008 122.229 121.223 -0.003 0.000 2.093 7 L HA 0.026 4.367 4.340 0.002 0.000 0.208 7 L C 2.382 179.249 176.870 -0.004 0.000 1.085 7 L CA 1.108 55.946 54.840 -0.004 0.000 0.755 7 L CB -1.094 40.962 42.059 -0.006 0.000 0.904 7 L HN 0.165 nan 8.230 nan 0.000 0.435 8 V N 0.127 120.038 119.914 -0.004 0.000 2.527 8 V HA -0.286 3.835 4.120 0.002 0.000 0.255 8 V C 2.387 178.479 176.094 -0.002 0.000 1.081 8 V CA 1.947 64.245 62.300 -0.004 0.000 1.092 8 V CB -1.597 30.224 31.823 -0.003 0.000 0.673 8 V HN 0.584 nan 8.190 nan 0.000 0.470 9 G N -0.515 108.285 108.800 -0.001 0.000 2.471 9 G HA2 -0.103 3.859 3.960 0.002 0.000 0.211 9 G HA3 -0.103 3.859 3.960 0.002 0.000 0.211 9 G C 1.365 176.267 174.900 0.003 0.000 1.194 9 G CA 0.514 45.615 45.100 0.002 0.000 0.816 9 G HN 0.519 nan 8.290 nan 0.000 0.545 10 E N 0.239 120.440 120.200 0.002 0.000 2.171 10 E HA -0.092 4.259 4.350 0.002 0.000 0.197 10 E C 2.468 179.070 176.600 0.003 0.000 0.997 10 E CA 0.599 57.001 56.400 0.004 0.000 0.810 10 E CB -0.171 29.530 29.700 0.002 0.000 0.738 10 E HN 0.343 nan 8.360 nan 0.000 0.467 11 L N 0.447 121.669 121.223 -0.002 0.000 2.109 11 L HA -0.173 4.168 4.340 0.002 0.000 0.207 11 L C 2.393 179.260 176.870 -0.004 0.000 1.086 11 L CA 1.045 55.881 54.840 -0.007 0.000 0.760 11 L CB -0.183 41.868 42.059 -0.014 0.000 0.910 11 L HN 0.139 nan 8.230 nan 0.000 0.437 12 Q N -0.565 119.235 119.800 -0.000 0.000 2.297 12 Q HA -0.101 4.240 4.340 0.002 0.000 0.204 12 Q C 2.293 178.301 176.000 0.014 0.000 0.962 12 Q CA 1.088 56.894 55.803 0.005 0.000 0.879 12 Q CB -0.029 28.712 28.738 0.004 0.000 0.947 12 Q HN 0.528 nan 8.270 nan 0.000 0.462 13 A N 1.112 123.941 122.820 0.014 0.000 1.854 13 A HA -0.040 4.281 4.320 0.002 0.000 0.214 13 A C 2.309 179.912 177.584 0.031 0.000 1.192 13 A CA 1.335 53.384 52.037 0.020 0.000 0.611 13 A CB -0.789 18.220 19.000 0.016 0.000 0.832 13 A HN 0.368 nan 8.150 nan 0.000 0.442 14 A N 0.006 122.843 122.820 0.028 0.000 1.940 14 A HA -0.247 4.074 4.320 0.002 0.000 0.219 14 A C 1.809 179.435 177.584 0.071 0.000 1.176 14 A CA 2.350 54.413 52.037 0.042 0.000 0.631 14 A CB -0.797 18.216 19.000 0.022 0.000 0.814 14 A HN 0.593 nan 8.150 nan 0.000 0.446 15 D N -0.546 119.881 120.400 0.045 0.000 2.117 15 D HA -0.008 4.633 4.640 0.002 0.000 0.198 15 D C 2.069 178.439 176.300 0.117 0.000 0.982 15 D CA 1.564 55.603 54.000 0.065 0.000 0.828 15 D CB -0.203 40.608 40.800 0.017 0.000 0.967 15 D HN 0.345 nan 8.370 nan 0.000 0.464 16 A N 0.428 123.293 122.820 0.074 0.000 1.883 16 A HA -0.245 4.076 4.320 0.002 0.000 0.217 16 A C 2.113 179.740 177.584 0.072 0.000 1.186 16 A CA 1.905 53.980 52.037 0.064 0.000 0.624 16 A CB -0.788 18.236 19.000 0.040 0.000 0.822 16 A HN 0.354 nan 8.150 nan 0.000 0.444 17 E N -1.727 118.518 120.200 0.075 0.000 2.038 17 E HA -0.236 4.115 4.350 0.002 0.000 0.195 17 E C 1.934 178.580 176.600 0.078 0.000 1.000 17 E CA 1.577 58.015 56.400 0.064 0.000 0.803 17 E CB -0.381 29.357 29.700 0.063 0.000 0.750 17 E HN 0.776 nan 8.360 nan 0.000 0.448 18 Y N 1.821 122.123 120.300 0.002 0.000 2.256 18 Y HA -0.275 4.276 4.550 0.002 0.000 0.288 18 Y C 2.214 178.115 175.900 0.002 0.000 1.155 18 Y CA 1.548 59.649 58.100 0.001 0.000 1.203 18 Y CB 0.094 38.554 38.460 -0.000 0.000 0.980 18 Y HN 0.001 nan 8.280 nan 0.000 0.530 19 Q N 0.068 119.942 119.800 0.123 0.000 2.083 19 Q HA -0.190 4.151 4.340 0.002 0.000 0.198 19 Q C 2.070 178.040 176.000 -0.049 0.000 0.969 19 Q CA 1.349 57.177 55.803 0.041 0.000 0.838 19 Q CB -0.736 28.058 28.738 0.092 0.000 0.900 19 Q HN 0.554 nan 8.270 nan 0.000 0.436 20 N N 0.854 119.538 118.700 -0.026 0.000 2.106 20 N HA -0.127 4.614 4.740 0.002 0.000 0.188 20 N C 1.888 177.360 175.510 -0.064 0.000 1.029 20 N CA 0.630 53.661 53.050 -0.031 0.000 0.848 20 N CB -0.025 38.458 38.487 -0.008 0.000 1.007 20 N HN 0.124 nan 8.380 nan 0.000 0.423 21 L N 1.603 122.774 121.223 -0.087 0.000 2.081 21 L HA -0.092 4.249 4.340 0.002 0.000 0.212 21 L C 2.310 179.091 176.870 -0.148 0.000 1.080 21 L CA 1.918 56.697 54.840 -0.102 0.000 0.754 21 L CB -0.941 41.056 42.059 -0.104 0.000 0.893 21 L HN 0.210 nan 8.230 nan 0.000 0.433 22 A N -0.760 121.911 122.820 -0.249 0.000 1.930 22 A HA -0.184 4.137 4.320 0.002 0.000 0.217 22 A C 2.082 179.590 177.584 -0.126 0.000 1.175 22 A CA 1.754 53.639 52.037 -0.253 0.000 0.627 22 A CB -0.641 18.125 19.000 -0.389 0.000 0.815 22 A HN 0.610 nan 8.150 nan 0.000 0.443 23 N N -0.415 118.231 118.700 -0.090 0.000 2.216 23 N HA -0.101 4.641 4.740 0.002 0.000 0.183 23 N C 1.779 177.277 175.510 -0.020 0.000 1.017 23 N CA 1.063 54.089 53.050 -0.041 0.000 0.861 23 N CB -0.259 38.212 38.487 -0.026 0.000 0.986 23 N HN 0.447 nan 8.380 nan 0.000 0.428 24 Q N 1.038 120.823 119.800 -0.025 0.000 2.083 24 Q HA -0.106 4.235 4.340 0.002 0.000 0.198 24 Q C 1.874 177.880 176.000 0.010 0.000 0.969 24 Q CA 0.961 56.761 55.803 -0.006 0.000 0.838 24 Q CB -0.414 28.319 28.738 -0.010 0.000 0.900 24 Q HN 0.365 nan 8.270 nan 0.000 0.436 25 E N 1.423 121.620 120.200 -0.006 0.000 2.058 25 E HA -0.194 4.157 4.350 0.002 0.000 0.194 25 E C 1.823 178.459 176.600 0.060 0.000 0.997 25 E CA 1.368 57.778 56.400 0.016 0.000 0.801 25 E CB -0.068 29.617 29.700 -0.025 0.000 0.746 25 E HN 0.288 nan 8.360 nan 0.000 0.450 26 E N -0.721 119.498 120.200 0.031 0.000 2.150 26 E HA -0.144 4.207 4.350 0.002 0.000 0.193 26 E C 1.834 178.510 176.600 0.126 0.000 0.985 26 E CA 0.906 57.346 56.400 0.066 0.000 0.814 26 E CB -0.110 29.597 29.700 0.013 0.000 0.752 26 E HN 0.358 nan 8.360 nan 0.000 0.466 27 A N 1.132 123.998 122.820 0.078 0.000 1.929 27 A HA -0.156 4.166 4.320 0.002 0.000 0.216 27 A C 2.117 179.747 177.584 0.076 0.000 1.176 27 A CA 1.425 53.502 52.037 0.067 0.000 0.628 27 A CB -0.335 18.686 19.000 0.034 0.000 0.816 27 A HN 0.065 nan 8.150 nan 0.000 0.444 28 R N -0.645 119.905 120.500 0.083 0.000 2.070 28 R HA -0.125 4.216 4.340 0.002 0.000 0.233 28 R C 1.781 178.143 176.300 0.103 0.000 1.137 28 R CA 2.075 58.220 56.100 0.074 0.000 0.945 28 R CB -1.123 29.223 30.300 0.076 0.000 0.845 28 R HN 0.450 nan 8.270 nan 0.000 0.430 29 F N 1.135 121.112 119.950 0.044 0.000 2.120 29 F HA -0.202 4.326 4.527 0.001 0.000 0.300 29 F C 1.536 177.395 175.800 0.099 0.000 1.095 29 F CA 2.399 60.453 58.000 0.090 0.000 1.249 29 F CB -0.408 38.638 39.000 0.077 0.000 0.995 29 F HN 0.214 nan 8.300 nan 0.000 0.480 30 N N -0.521 118.284 118.700 0.175 0.000 2.244 30 N HA -0.202 4.539 4.740 0.002 0.000 0.183 30 N C 1.676 177.137 175.510 -0.082 0.000 1.016 30 N CA 0.930 54.014 53.050 0.057 0.000 0.866 30 N CB -0.188 38.361 38.487 0.104 0.000 0.980 30 N HN 0.255 nan 8.380 nan 0.000 0.430 31 E N 1.601 121.764 120.200 -0.062 0.000 2.047 31 E HA -0.174 4.177 4.350 0.002 0.000 0.191 31 E C 1.653 178.156 176.600 -0.162 0.000 0.987 31 E CA 1.195 57.543 56.400 -0.087 0.000 0.799 31 E CB -0.106 29.569 29.700 -0.043 0.000 0.752 31 E HN 0.116 nan 8.360 nan 0.000 0.449 32 E N 0.278 120.373 120.200 -0.175 0.000 2.118 32 E HA -0.176 4.175 4.350 0.002 0.000 0.195 32 E C 2.074 178.376 176.600 -0.496 0.000 0.992 32 E CA 1.380 57.649 56.400 -0.218 0.000 0.804 32 E CB -0.175 29.458 29.700 -0.112 0.000 0.741 32 E HN 0.217 nan 8.360 nan 0.000 0.458 33 R N -0.605 119.499 120.500 -0.661 0.000 2.090 33 R HA 0.003 4.344 4.340 0.002 0.000 0.228 33 R C 2.124 178.045 176.300 -0.632 0.000 1.110 33 R CA 1.138 56.594 56.100 -1.074 0.000 0.973 33 R CB -0.227 29.706 30.300 -0.611 0.000 0.869 33 R HN 0.188 nan 8.270 nan 0.000 0.440 34 A N 0.869 123.476 122.820 -0.356 0.000 1.902 34 A HA -0.208 4.114 4.320 0.002 0.000 0.217 34 A C 2.036 179.481 177.584 -0.232 0.000 1.181 34 A CA 1.416 53.316 52.037 -0.229 0.000 0.623 34 A CB -0.433 18.483 19.000 -0.141 0.000 0.818 34 A HN 0.490 nan 8.150 nan 0.000 0.443 35 Q N -0.768 118.883 119.800 -0.248 0.000 2.079 35 Q HA -0.059 4.282 4.340 0.002 0.000 0.200 35 Q C 2.426 178.287 176.000 -0.232 0.000 0.974 35 Q CA 1.321 57.005 55.803 -0.198 0.000 0.840 35 Q CB -0.372 28.268 28.738 -0.162 0.000 0.898 35 Q HN 0.683 nan 8.270 nan 0.000 0.430 36 A N 1.323 123.912 122.820 -0.385 0.000 1.933 36 A HA -0.215 4.106 4.320 0.002 0.000 0.218 36 A C 1.544 178.968 177.584 -0.266 0.000 1.175 36 A CA 1.738 53.551 52.037 -0.374 0.000 0.628 36 A CB -0.338 18.218 19.000 -0.740 0.000 0.814 36 A HN 0.243 nan 8.150 nan 0.000 0.444 37 D N -0.049 120.180 120.400 -0.285 0.000 2.183 37 D HA 0.028 4.669 4.640 0.002 0.000 0.203 37 D C 2.174 178.407 176.300 -0.112 0.000 0.969 37 D CA 1.282 55.182 54.000 -0.166 0.000 0.842 37 D CB -0.306 40.404 40.800 -0.150 0.000 0.957 37 D HN 0.433 nan 8.370 nan 0.000 0.484 38 A N 1.105 123.854 122.820 -0.119 0.000 1.930 38 A HA 0.029 4.350 4.320 0.002 0.000 0.217 38 A C 2.308 179.852 177.584 -0.066 0.000 1.175 38 A CA 1.794 53.782 52.037 -0.081 0.000 0.627 38 A CB -0.535 18.416 19.000 -0.081 0.000 0.815 38 A HN 0.214 nan 8.150 nan 0.000 0.443 39 A N -0.447 122.327 122.820 -0.077 0.000 1.933 39 A HA -0.145 4.176 4.320 0.002 0.000 0.218 39 A C 2.229 179.787 177.584 -0.043 0.000 1.175 39 A CA 1.572 53.576 52.037 -0.056 0.000 0.628 39 A CB -0.471 18.494 19.000 -0.059 0.000 0.814 39 A HN 0.512 nan 8.150 nan 0.000 0.444 40 R N -0.929 119.541 120.500 -0.049 0.000 2.096 40 R HA -0.140 4.202 4.340 0.002 0.000 0.235 40 R C 2.220 178.505 176.300 -0.025 0.000 1.127 40 R CA 1.536 57.617 56.100 -0.032 0.000 0.968 40 R CB -0.097 30.184 30.300 -0.032 0.000 0.861 40 R HN 0.531 nan 8.270 nan 0.000 0.440 41 Q N -0.684 119.098 119.800 -0.030 0.000 2.123 41 Q HA 0.017 4.358 4.340 0.002 0.000 0.196 41 Q C 2.026 178.016 176.000 -0.018 0.000 0.958 41 Q CA 1.335 57.124 55.803 -0.022 0.000 0.841 41 Q CB -0.148 28.575 28.738 -0.025 0.000 0.915 41 Q HN 0.329 nan 8.270 nan 0.000 0.455 42 A N 1.171 123.978 122.820 -0.021 0.000 1.902 42 A HA -0.151 4.170 4.320 0.002 0.000 0.217 42 A C 2.127 179.705 177.584 -0.010 0.000 1.181 42 A CA 1.265 53.293 52.037 -0.015 0.000 0.623 42 A CB -0.633 18.356 19.000 -0.019 0.000 0.818 42 A HN 0.310 nan 8.150 nan 0.000 0.443 43 L N -0.036 121.177 121.223 -0.016 0.000 2.017 43 L HA -0.073 4.268 4.340 0.002 0.000 0.208 43 L C 2.653 179.517 176.870 -0.011 0.000 1.073 43 L CA 2.232 57.063 54.840 -0.016 0.000 0.745 43 L CB -1.016 41.030 42.059 -0.022 0.000 0.894 43 L HN 0.351 nan 8.230 nan 0.000 0.432 44 A N -0.979 121.835 122.820 -0.009 0.000 1.917 44 A HA -0.317 4.004 4.320 0.002 0.000 0.219 44 A C 2.281 179.867 177.584 0.004 0.000 1.182 44 A CA 1.997 54.032 52.037 -0.004 0.000 0.633 44 A CB -0.751 18.247 19.000 -0.004 0.000 0.819 44 A HN 0.604 nan 8.150 nan 0.000 0.448 45 Q N 0.268 120.071 119.800 0.004 0.000 2.079 45 Q HA -0.109 4.233 4.340 0.002 0.000 0.200 45 Q C 1.763 177.777 176.000 0.024 0.000 0.974 45 Q CA 2.221 58.031 55.803 0.011 0.000 0.840 45 Q CB -0.640 28.102 28.738 0.007 0.000 0.898 45 Q HN 0.806 nan 8.270 nan 0.000 0.430 46 N N -0.496 118.218 118.700 0.022 0.000 2.120 46 N HA -0.142 4.600 4.740 0.002 0.000 0.188 46 N C 1.369 176.918 175.510 0.066 0.000 1.024 46 N CA 1.079 54.154 53.050 0.042 0.000 0.852 46 N CB -0.017 38.486 38.487 0.027 0.000 1.003 46 N HN 0.353 nan 8.380 nan 0.000 0.424 47 E N 0.478 120.698 120.200 0.034 0.000 2.268 47 E HA -0.183 4.168 4.350 0.002 0.000 0.195 47 E C 1.867 178.513 176.600 0.077 0.000 0.995 47 E CA 0.457 56.882 56.400 0.041 0.000 0.836 47 E CB 0.091 29.788 29.700 -0.005 0.000 0.763 47 E HN 0.359 nan 8.360 nan 0.000 0.491 48 Q N 0.646 120.479 119.800 0.055 0.000 2.137 48 Q HA -0.093 4.248 4.340 0.002 0.000 0.198 48 Q C 2.133 178.165 176.000 0.053 0.000 0.960 48 Q CA 0.987 56.817 55.803 0.045 0.000 0.847 48 Q CB 0.314 29.068 28.738 0.027 0.000 0.915 48 Q HN 0.209 nan 8.270 nan 0.000 0.448 49 V N 0.491 120.444 119.914 0.065 0.000 2.407 49 V HA -0.212 3.910 4.120 0.002 0.000 0.245 49 V C 2.088 178.225 176.094 0.072 0.000 1.041 49 V CA 1.610 63.944 62.300 0.056 0.000 1.040 49 V CB -0.823 31.037 31.823 0.061 0.000 0.671 49 V HN 0.397 nan 8.190 nan 0.000 0.455 50 Y N 1.690 121.983 120.300 -0.011 0.000 2.333 50 Y HA -0.231 4.320 4.550 0.002 0.000 0.290 50 Y C 2.546 178.429 175.900 -0.028 0.000 1.144 50 Y CA 2.013 60.105 58.100 -0.014 0.000 1.228 50 Y CB -0.222 38.234 38.460 -0.007 0.000 0.985 50 Y HN 0.356 nan 8.280 nan 0.000 0.542 51 N N 0.626 119.411 118.700 0.142 0.000 2.047 51 N HA -0.217 4.524 4.740 0.002 0.000 0.193 51 N C 1.633 177.109 175.510 -0.058 0.000 1.055 51 N CA 2.017 55.102 53.050 0.057 0.000 0.847 51 N CB -0.377 38.150 38.487 0.066 0.000 1.038 51 N HN 0.522 nan 8.380 nan 0.000 0.427 52 E N 0.081 120.251 120.200 -0.051 0.000 2.114 52 E HA -0.203 4.148 4.350 0.002 0.000 0.199 52 E C 2.065 178.559 176.600 -0.176 0.000 1.008 52 E CA 1.129 57.476 56.400 -0.089 0.000 0.810 52 E CB -0.061 29.603 29.700 -0.061 0.000 0.739 52 E HN 0.271 nan 8.360 nan 0.000 0.456 53 L N 0.159 121.250 121.223 -0.220 0.000 2.044 53 L HA -0.086 4.256 4.340 0.002 0.000 0.205 53 L C 2.385 178.997 176.870 -0.431 0.000 1.075 53 L CA 1.437 56.055 54.840 -0.370 0.000 0.747 53 L CB -0.652 41.239 42.059 -0.280 0.000 0.903 53 L HN -0.011 nan 8.230 nan 0.000 0.435 54 S N -1.572 113.862 115.700 -0.443 0.000 2.469 54 S HA -0.210 4.262 4.470 0.002 0.000 0.238 54 S C 1.884 176.335 174.600 -0.249 0.000 0.998 54 S CA 1.142 59.084 58.200 -0.429 0.000 0.957 54 S CB 0.029 62.878 63.200 -0.585 0.000 0.764 54 S HN 0.434 nan 8.310 nan 0.000 0.514 55 Q N 1.239 120.912 119.800 -0.212 0.000 2.084 55 Q HA 0.213 4.554 4.340 0.002 0.000 0.194 55 Q C 2.167 178.069 176.000 -0.163 0.000 0.969 55 Q CA 1.076 56.795 55.803 -0.140 0.000 0.829 55 Q CB -0.354 28.323 28.738 -0.101 0.000 0.904 55 Q HN 0.432 nan 8.270 nan 0.000 0.464 56 R N -0.336 120.025 120.500 -0.231 0.000 2.170 56 R HA -0.194 4.147 4.340 0.002 0.000 0.242 56 R C 1.733 177.863 176.300 -0.284 0.000 1.145 56 R CA 1.297 57.236 56.100 -0.268 0.000 0.984 56 R CB -0.246 29.808 30.300 -0.409 0.000 0.869 56 R HN 0.339 nan 8.270 nan 0.000 0.455 57 A N 0.287 122.917 122.820 -0.316 0.000 1.840 57 A HA -0.132 4.189 4.320 0.002 0.000 0.214 57 A C 2.011 179.552 177.584 -0.072 0.000 1.198 57 A CA 0.847 52.773 52.037 -0.186 0.000 0.608 57 A CB -0.489 18.408 19.000 -0.171 0.000 0.839 57 A HN 0.285 nan 8.150 nan 0.000 0.443 58 Q N -0.475 119.279 119.800 -0.076 0.000 2.181 58 Q HA -0.194 4.148 4.340 0.002 0.000 0.205 58 Q C 2.207 178.204 176.000 -0.005 0.000 0.980 58 Q CA 1.590 57.375 55.803 -0.030 0.000 0.862 58 Q CB -0.323 28.394 28.738 -0.034 0.000 0.905 58 Q HN 0.698 nan 8.270 nan 0.000 0.429 59 R N -0.060 120.430 120.500 -0.017 0.000 2.073 59 R HA -0.089 4.252 4.340 0.002 0.000 0.234 59 R C 2.456 178.801 176.300 0.075 0.000 1.134 59 R CA 0.936 57.046 56.100 0.018 0.000 0.952 59 R CB -0.201 30.098 30.300 -0.001 0.000 0.850 59 R HN 0.211 nan 8.270 nan 0.000 0.433 60 L N 0.426 121.693 121.223 0.073 0.000 2.017 60 L HA -0.233 4.108 4.340 0.002 0.000 0.208 60 L C 2.749 179.743 176.870 0.207 0.000 1.073 60 L CA 1.519 56.456 54.840 0.162 0.000 0.745 60 L CB -0.477 41.618 42.059 0.061 0.000 0.894 60 L HN 0.281 nan 8.230 nan 0.000 0.432 61 Q N -0.018 119.851 119.800 0.116 0.000 2.002 61 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 61 Q C 2.124 178.172 176.000 0.080 0.000 0.988 61 Q CA 2.212 58.072 55.803 0.095 0.000 0.843 61 Q CB -0.403 28.369 28.738 0.056 0.000 0.908 61 Q HN 0.442 nan 8.270 nan 0.000 0.420 62 A N 1.256 124.112 122.820 0.060 0.000 1.849 62 A HA -0.307 4.014 4.320 0.002 0.000 0.216 62 A C 1.770 179.377 177.584 0.038 0.000 1.225 62 A CA 2.364 54.425 52.037 0.040 0.000 0.653 62 A CB -1.350 17.669 19.000 0.031 0.000 0.844 62 A HN 0.704 nan 8.150 nan 0.000 0.453 63 E N 0.418 120.651 120.200 0.055 0.000 2.533 63 E HA 0.245 4.596 4.350 0.002 0.000 0.201 63 E C 1.531 178.102 176.600 -0.050 0.000 1.097 63 E CA 0.577 56.986 56.400 0.015 0.000 0.887 63 E CB -0.405 29.317 29.700 0.037 0.000 0.855 63 E HN 0.540 nan 8.360 nan 0.000 0.540 64 A N 3.324 126.160 122.820 0.027 0.000 1.837 64 A HA -0.287 4.034 4.320 0.002 0.000 0.216 64 A C 1.967 179.485 177.584 -0.111 0.000 1.210 64 A CA 1.753 53.787 52.037 -0.004 0.000 0.632 64 A CB -0.804 18.264 19.000 0.113 0.000 0.843 64 A HN 0.346 nan 8.150 nan 0.000 0.448 65 N N -0.233 118.431 118.700 -0.059 0.000 2.405 65 N HA -0.127 4.614 4.740 0.002 0.000 0.189 65 N C 1.202 176.633 175.510 -0.132 0.000 1.021 65 N CA 1.830 54.833 53.050 -0.078 0.000 0.891 65 N CB -0.558 37.898 38.487 -0.052 0.000 0.955 65 N HN 0.607 nan 8.380 nan 0.000 0.443 66 T N 0.261 114.719 114.554 -0.160 0.000 3.037 66 T HA 0.113 4.464 4.350 0.002 0.000 0.252 66 T C 0.967 175.502 174.700 -0.275 0.000 1.073 66 T CA -0.119 61.864 62.100 -0.196 0.000 1.091 66 T CB 0.510 69.292 68.868 -0.143 0.000 0.935 66 T HN 0.075 nan 8.240 nan 0.000 0.488 67 R N 0.810 121.110 120.500 -0.332 0.000 2.582 67 R HA 0.341 4.682 4.340 0.002 0.000 0.271 67 R C 0.657 176.809 176.300 -0.247 0.000 1.078 67 R CA -0.589 55.302 56.100 -0.348 0.000 1.127 67 R CB -0.039 29.772 30.300 -0.814 0.000 1.038 67 R HN 0.158 nan 8.270 nan 0.000 0.500 68 F N 0.491 120.285 119.950 -0.261 0.000 2.113 68 F HA -0.128 4.400 4.527 0.002 0.000 0.297 68 F C 1.060 176.647 175.800 -0.355 0.000 1.103 68 F CA 1.330 59.124 58.000 -0.343 0.000 1.248 68 F CB -0.387 38.311 39.000 -0.503 0.000 0.999 68 F HN 0.409 nan 8.300 nan 0.000 0.475 69 Y N 1.420 121.830 120.300 0.183 0.000 2.851 69 Y HA 0.095 4.647 4.550 0.002 0.000 0.369 69 Y C 1.602 177.587 175.900 0.141 0.000 1.226 69 Y CA -0.509 57.688 58.100 0.162 0.000 1.949 69 Y CB -0.858 37.730 38.460 0.214 0.000 2.059 69 Y HN 0.054 nan 8.280 nan 0.000 0.420 70 K N -0.245 120.224 120.400 0.116 0.000 2.057 70 K HA -0.170 4.151 4.320 0.002 0.000 0.207 70 K C 2.081 178.780 176.600 0.165 0.000 1.049 70 K CA 1.535 57.867 56.287 0.075 0.000 0.931 70 K CB 0.095 32.587 32.500 -0.013 0.000 0.714 70 K HN 0.379 nan 8.250 nan 0.000 0.440 71 S N 1.144 116.936 115.700 0.153 0.000 2.359 71 S HA -0.185 4.286 4.470 0.002 0.000 0.224 71 S C 1.870 176.561 174.600 0.152 0.000 1.035 71 S CA 1.451 59.730 58.200 0.131 0.000 1.018 71 S CB -0.192 63.074 63.200 0.109 0.000 0.876 71 S HN 0.415 nan 8.310 nan 0.000 0.448 72 Q N -0.718 119.203 119.800 0.201 0.000 2.084 72 Q HA -0.141 4.201 4.340 0.002 0.000 0.202 72 Q C 1.895 177.993 176.000 0.163 0.000 0.978 72 Q CA 1.441 57.338 55.803 0.156 0.000 0.844 72 Q CB -0.357 28.471 28.738 0.150 0.000 0.898 72 Q HN 0.543 nan 8.270 nan 0.000 0.426 73 Y N 1.597 121.948 120.300 0.084 0.000 2.053 73 Y HA -0.284 4.268 4.550 0.002 0.000 0.277 73 Y C 2.484 178.419 175.900 0.058 0.000 1.159 73 Y CA 1.708 59.853 58.100 0.075 0.000 1.125 73 Y CB -0.439 38.069 38.460 0.081 0.000 0.969 73 Y HN 0.155 nan 8.280 nan 0.000 0.492 74 Q N -0.433 119.499 119.800 0.219 0.000 2.135 74 Q HA -0.269 4.072 4.340 0.002 0.000 0.204 74 Q C 2.264 178.310 176.000 0.076 0.000 0.981 74 Q CA 1.821 57.699 55.803 0.125 0.000 0.856 74 Q CB -0.212 28.584 28.738 0.097 0.000 0.902 74 Q HN 0.593 nan 8.270 nan 0.000 0.425 75 E N 0.405 120.644 120.200 0.065 0.000 2.031 75 E HA -0.220 4.131 4.350 0.002 0.000 0.193 75 E C 1.952 178.546 176.600 -0.012 0.000 0.994 75 E CA 0.891 57.306 56.400 0.024 0.000 0.800 75 E CB -0.039 29.673 29.700 0.021 0.000 0.752 75 E HN 0.223 nan 8.360 nan 0.000 0.447 76 L N 0.916 122.120 121.223 -0.032 0.000 2.083 76 L HA -0.065 4.276 4.340 0.002 0.000 0.209 76 L C 2.206 179.061 176.870 -0.025 0.000 1.083 76 L CA 2.134 56.920 54.840 -0.091 0.000 0.752 76 L CB -0.731 41.249 42.059 -0.132 0.000 0.899 76 L HN 0.205 nan 8.230 nan 0.000 0.433 77 A N -1.771 121.076 122.820 0.045 0.000 1.930 77 A HA -0.196 4.125 4.320 0.002 0.000 0.217 77 A C 2.525 180.159 177.584 0.084 0.000 1.175 77 A CA 1.782 53.883 52.037 0.107 0.000 0.627 77 A CB -0.977 18.079 19.000 0.093 0.000 0.815 77 A HN 0.507 nan 8.150 nan 0.000 0.443 78 S N -0.702 115.023 115.700 0.041 0.000 2.387 78 S HA -0.145 4.326 4.470 0.002 0.000 0.226 78 S C 2.070 176.672 174.600 0.004 0.000 1.026 78 S CA 1.701 59.916 58.200 0.026 0.000 0.972 78 S CB -0.282 62.928 63.200 0.017 0.000 0.814 78 S HN 0.619 nan 8.310 nan 0.000 0.477 79 K N -0.877 119.496 120.400 -0.045 0.000 2.097 79 K HA -0.114 4.207 4.320 0.002 0.000 0.206 79 K C 1.698 178.227 176.600 -0.117 0.000 1.049 79 K CA 1.450 57.670 56.287 -0.111 0.000 0.933 79 K CB -0.289 32.092 32.500 -0.197 0.000 0.717 79 K HN 0.396 nan 8.250 nan 0.000 0.442 80 Y N 1.078 121.354 120.300 -0.039 0.000 2.263 80 Y HA -0.122 4.429 4.550 0.001 0.000 0.292 80 Y C 2.274 178.147 175.900 -0.046 0.000 1.130 80 Y CA 1.414 59.483 58.100 -0.051 0.000 1.179 80 Y CB -0.340 38.080 38.460 -0.067 0.000 0.998 80 Y HN 0.215 nan 8.280 nan 0.000 0.532 81 E N 0.515 120.791 120.200 0.126 0.000 2.118 81 E HA -0.181 4.170 4.350 0.002 0.000 0.195 81 E C 1.570 178.202 176.600 0.054 0.000 0.992 81 E CA 1.886 58.327 56.400 0.068 0.000 0.804 81 E CB -0.257 29.473 29.700 0.050 0.000 0.741 81 E HN 0.373 nan 8.360 nan 0.000 0.458 82 D N -0.325 120.098 120.400 0.038 0.000 2.103 82 D HA -0.075 4.567 4.640 0.002 0.000 0.199 82 D C 1.806 178.127 176.300 0.035 0.000 0.978 82 D CA 1.444 55.460 54.000 0.026 0.000 0.829 82 D CB -0.399 40.404 40.800 0.004 0.000 0.981 82 D HN 0.307 nan 8.370 nan 0.000 0.464 83 A N 1.094 123.936 122.820 0.035 0.000 1.908 83 A HA -0.169 4.153 4.320 0.002 0.000 0.218 83 A C 2.194 179.826 177.584 0.080 0.000 1.181 83 A CA 0.990 53.057 52.037 0.050 0.000 0.627 83 A CB -0.757 18.276 19.000 0.056 0.000 0.818 83 A HN 0.147 nan 8.150 nan 0.000 0.445 84 L N -0.010 121.265 121.223 0.086 0.000 2.012 84 L HA -0.196 4.145 4.340 0.002 0.000 0.210 84 L C 2.410 179.363 176.870 0.138 0.000 1.073 84 L CA 1.980 56.868 54.840 0.079 0.000 0.748 84 L CB -0.472 41.585 42.059 -0.004 0.000 0.891 84 L HN 0.285 nan 8.230 nan 0.000 0.431 85 K N -0.416 120.043 120.400 0.099 0.000 2.057 85 K HA -0.183 4.138 4.320 0.002 0.000 0.207 85 K C 2.077 178.725 176.600 0.079 0.000 1.049 85 K CA 1.298 57.640 56.287 0.091 0.000 0.931 85 K CB -0.272 32.264 32.500 0.061 0.000 0.714 85 K HN 0.396 nan 8.250 nan 0.000 0.440 86 K N 0.736 121.175 120.400 0.065 0.000 2.063 86 K HA -0.151 4.170 4.320 0.002 0.000 0.208 86 K C 2.191 178.828 176.600 0.061 0.000 1.048 86 K CA 0.965 57.282 56.287 0.050 0.000 0.928 86 K CB -0.243 32.280 32.500 0.038 0.000 0.713 86 K HN -0.011 nan 8.250 nan 0.000 0.442 87 L N 1.734 123.011 121.223 0.091 0.000 2.093 87 L HA -0.130 4.211 4.340 0.002 0.000 0.208 87 L C 2.184 179.111 176.870 0.096 0.000 1.085 87 L CA 1.687 56.591 54.840 0.106 0.000 0.755 87 L CB -0.300 41.856 42.059 0.162 0.000 0.904 87 L HN 0.159 nan 8.230 nan 0.000 0.435 88 E N -0.798 119.476 120.200 0.123 0.000 2.153 88 E HA -0.225 4.126 4.350 0.002 0.000 0.194 88 E C 2.014 178.620 176.600 0.010 0.000 0.988 88 E CA 1.000 57.431 56.400 0.051 0.000 0.811 88 E CB -0.039 29.720 29.700 0.099 0.000 0.746 88 E HN 0.635 nan 8.360 nan 0.000 0.466 89 A N 0.748 123.585 122.820 0.028 0.000 1.930 89 A HA -0.144 4.177 4.320 0.002 0.000 0.215 89 A C 1.995 179.583 177.584 0.007 0.000 1.176 89 A CA 1.145 53.191 52.037 0.014 0.000 0.632 89 A CB -0.324 18.688 19.000 0.020 0.000 0.819 89 A HN 0.290 nan 8.150 nan 0.000 0.445 90 E N -0.604 119.604 120.200 0.014 0.000 2.077 90 E HA -0.175 4.176 4.350 0.002 0.000 0.193 90 E C 1.999 178.597 176.600 -0.004 0.000 0.989 90 E CA 1.234 57.639 56.400 0.008 0.000 0.800 90 E CB -0.170 29.540 29.700 0.017 0.000 0.746 90 E HN 0.632 nan 8.360 nan 0.000 0.452 91 M N 0.490 120.084 119.600 -0.011 0.000 2.213 91 M HA -0.165 4.316 4.480 0.002 0.000 0.263 91 M C 1.946 178.225 176.300 -0.035 0.000 1.062 91 M CA 1.142 56.422 55.300 -0.033 0.000 1.105 91 M CB 0.094 32.651 32.600 -0.071 0.000 1.385 91 M HN -0.015 nan 8.290 nan 0.000 0.417 92 E N -0.003 120.179 120.200 -0.030 0.000 2.106 92 E HA -0.165 4.186 4.350 0.002 0.000 0.192 92 E C 2.077 178.667 176.600 -0.015 0.000 0.984 92 E CA 0.973 57.358 56.400 -0.025 0.000 0.806 92 E CB -0.323 29.366 29.700 -0.019 0.000 0.750 92 E HN 0.507 nan 8.360 nan 0.000 0.458 93 Q N 0.765 120.558 119.800 -0.011 0.000 2.084 93 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 93 Q C 2.179 178.173 176.000 -0.010 0.000 0.978 93 Q CA 1.225 57.023 55.803 -0.008 0.000 0.844 93 Q CB -0.284 28.450 28.738 -0.006 0.000 0.898 93 Q HN 0.454 nan 8.270 nan 0.000 0.426 94 Q N 0.418 120.210 119.800 -0.014 0.000 2.061 94 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 94 Q C 2.021 178.013 176.000 -0.014 0.000 0.984 94 Q CA 1.401 57.193 55.803 -0.017 0.000 0.846 94 Q CB -0.075 28.650 28.738 -0.020 0.000 0.902 94 Q HN 0.302 nan 8.270 nan 0.000 0.421 95 K N 0.101 120.493 120.400 -0.015 0.000 2.148 95 K HA -0.043 4.278 4.320 0.002 0.000 0.204 95 K C 2.030 178.632 176.600 0.003 0.000 1.050 95 K CA 0.956 57.238 56.287 -0.009 0.000 0.942 95 K CB -0.071 32.418 32.500 -0.018 0.000 0.724 95 K HN 0.132 nan 8.250 nan 0.000 0.446 96 A N 1.125 123.946 122.820 0.001 0.000 1.969 96 A HA -0.074 4.247 4.320 0.002 0.000 0.218 96 A C 2.337 179.933 177.584 0.020 0.000 1.169 96 A CA 1.024 53.066 52.037 0.009 0.000 0.635 96 A CB -0.407 18.595 19.000 0.004 0.000 0.810 96 A HN 0.047 nan 8.150 nan 0.000 0.445 97 V N 0.299 120.221 119.914 0.014 0.000 2.307 97 V HA -0.234 3.888 4.120 0.002 0.000 0.245 97 V C 2.394 178.520 176.094 0.053 0.000 1.045 97 V CA 1.993 64.305 62.300 0.019 0.000 1.024 97 V CB -0.635 31.181 31.823 -0.012 0.000 0.651 97 V HN 0.584 nan 8.190 nan 0.000 0.449 98 I N -0.246 120.348 120.570 0.040 0.000 2.315 98 I HA -0.204 3.967 4.170 0.002 0.000 0.248 98 I C 2.657 178.843 176.117 0.116 0.000 1.117 98 I CA 1.657 63.003 61.300 0.077 0.000 1.404 98 I CB -0.448 37.576 38.000 0.039 0.000 1.071 98 I HN 0.280 nan 8.210 nan 0.000 0.419 99 S N 0.505 116.245 115.700 0.067 0.000 2.357 99 S HA -0.177 4.294 4.470 0.002 0.000 0.221 99 S C 1.746 176.375 174.600 0.050 0.000 1.031 99 S CA 1.417 59.647 58.200 0.049 0.000 0.982 99 S CB -0.191 63.024 63.200 0.025 0.000 0.853 99 S HN 0.356 nan 8.310 nan 0.000 0.458 100 D N 0.325 120.760 120.400 0.058 0.000 2.178 100 D HA -0.062 4.579 4.640 0.002 0.000 0.201 100 D C 1.552 177.891 176.300 0.065 0.000 0.980 100 D CA 0.745 54.775 54.000 0.049 0.000 0.842 100 D CB -0.373 40.455 40.800 0.047 0.000 0.948 100 D HN 0.473 nan 8.370 nan 0.000 0.472 101 F N 2.218 122.150 119.950 -0.029 0.000 2.075 101 F HA -0.138 4.390 4.527 0.001 0.000 0.297 101 F C 2.120 177.914 175.800 -0.009 0.000 1.113 101 F CA 1.474 59.446 58.000 -0.047 0.000 1.218 101 F CB -0.288 38.661 39.000 -0.085 0.000 0.984 101 F HN -0.121 nan 8.300 nan 0.000 0.472 102 E N 0.304 120.401 120.200 -0.171 0.000 2.130 102 E HA -0.311 4.041 4.350 0.002 0.000 0.196 102 E C 2.187 178.661 176.600 -0.209 0.000 0.998 102 E CA 1.558 57.816 56.400 -0.235 0.000 0.806 102 E CB -0.420 29.265 29.700 -0.024 0.000 0.738 102 E HN 0.459 nan 8.360 nan 0.000 0.459 103 K N 1.073 121.401 120.400 -0.120 0.000 2.209 103 K HA -0.145 4.176 4.320 0.002 0.000 0.204 103 K C 2.005 178.547 176.600 -0.095 0.000 1.048 103 K CA 0.871 57.110 56.287 -0.080 0.000 0.940 103 K CB 0.017 32.495 32.500 -0.037 0.000 0.729 103 K HN 0.100 nan 8.250 nan 0.000 0.451 104 I N 0.776 121.262 120.570 -0.141 0.000 2.162 104 I HA -0.253 3.918 4.170 0.002 0.000 0.238 104 I C 2.676 178.742 176.117 -0.085 0.000 1.076 104 I CA 1.094 62.344 61.300 -0.084 0.000 1.353 104 I CB -0.348 37.622 38.000 -0.050 0.000 1.063 104 I HN 0.310 nan 8.210 nan 0.000 0.408 105 Q N 0.739 120.400 119.800 -0.231 0.000 2.242 105 Q HA -0.287 4.054 4.340 0.002 0.000 0.211 105 Q C 2.094 178.039 176.000 -0.091 0.000 0.992 105 Q CA 2.085 57.809 55.803 -0.132 0.000 0.889 105 Q CB -0.049 28.496 28.738 -0.322 0.000 0.913 105 Q HN 0.605 nan 8.270 nan 0.000 0.422 106 A N 0.226 122.987 122.820 -0.098 0.000 1.831 106 A HA -0.098 4.223 4.320 0.002 0.000 0.213 106 A C 1.901 179.454 177.584 -0.051 0.000 1.223 106 A CA 0.945 52.944 52.037 -0.064 0.000 0.604 106 A CB -0.786 18.180 19.000 -0.057 0.000 0.878 106 A HN 0.400 nan 8.150 nan 0.000 0.450 107 L N -0.469 120.727 121.223 -0.045 0.000 2.263 107 L HA -0.213 4.128 4.340 0.002 0.000 0.216 107 L C 2.694 179.541 176.870 -0.039 0.000 1.111 107 L CA 0.904 55.724 54.840 -0.033 0.000 0.773 107 L CB -0.740 41.305 42.059 -0.023 0.000 0.906 107 L HN 0.341 nan 8.230 nan 0.000 0.439 108 R N 0.666 121.135 120.500 -0.052 0.000 2.105 108 R HA -0.051 4.290 4.340 0.002 0.000 0.239 108 R C 1.076 177.328 176.300 -0.081 0.000 1.135 108 R CA 1.362 57.413 56.100 -0.081 0.000 0.967 108 R CB -0.359 29.852 30.300 -0.147 0.000 0.861 108 R HN 0.326 nan 8.270 nan 0.000 0.442 109 A N 0.448 123.226 122.820 -0.070 0.000 3.355 109 A HA 0.568 4.889 4.320 0.002 0.000 0.290 109 A C -0.078 177.481 177.584 -0.040 0.000 0.973 109 A CA -0.021 51.982 52.037 -0.056 0.000 0.933 109 A CB 0.697 19.659 19.000 -0.063 0.000 1.138 109 A HN 0.276 nan 8.150 nan 0.000 0.490 110 G N 0.000 108.780 108.800 -0.034 0.000 5.446 110 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 110 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 110 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925