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 3efx_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGXXXXXX QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 P HA 0.189 nan 4.420 nan 0.000 0.268 2 P C -0.131 177.168 177.300 -0.001 0.000 1.208 2 P CA 0.113 63.213 63.100 -0.001 0.000 0.777 2 P CB 0.556 32.261 31.700 0.008 0.000 0.875 3 Q N 0.599 120.395 119.800 -0.006 0.000 2.352 3 Q HA 0.071 4.411 4.340 -0.001 0.000 0.212 3 Q C 0.138 176.132 176.000 -0.009 0.000 0.888 3 Q CA 0.464 56.263 55.803 -0.007 0.000 0.934 3 Q CB 0.215 28.947 28.738 -0.009 0.000 1.093 3 Q HN 0.712 nan 8.270 nan 0.000 0.523 4 N N -1.839 116.855 118.700 -0.011 0.000 3.020 4 N HA 0.121 4.861 4.740 -0.001 0.000 0.248 4 N C 0.047 175.546 175.510 -0.020 0.000 1.480 4 N CA -0.650 52.391 53.050 -0.016 0.000 0.874 4 N CB 0.158 38.634 38.487 -0.019 0.000 1.433 4 N HN -0.108 nan 8.380 nan 0.000 0.530 5 I N -0.479 120.073 120.570 -0.029 0.000 2.361 5 I HA -0.223 3.947 4.170 -0.001 0.000 0.251 5 I C 0.930 177.021 176.117 -0.043 0.000 1.133 5 I CA 1.626 62.901 61.300 -0.041 0.000 1.413 5 I CB -0.108 37.857 38.000 -0.058 0.000 1.073 5 I HN 0.712 nan 8.210 nan 0.000 0.424 6 T N 0.424 114.954 114.554 -0.040 0.000 2.777 6 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 6 T C 1.654 176.336 174.700 -0.029 0.000 1.040 6 T CA 1.482 63.557 62.100 -0.041 0.000 1.141 6 T CB -0.201 68.642 68.868 -0.041 0.000 0.868 6 T HN 0.466 nan 8.240 nan 0.000 0.444 7 E N 0.768 120.954 120.200 -0.023 0.000 2.077 7 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 7 E C 2.213 178.810 176.600 -0.005 0.000 0.989 7 E CA 0.753 57.142 56.400 -0.019 0.000 0.800 7 E CB -0.283 29.406 29.700 -0.017 0.000 0.746 7 E HN 0.343 nan 8.360 nan 0.000 0.452 8 L N 0.615 121.846 121.223 0.012 0.000 2.012 8 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 8 L C 2.598 179.547 176.870 0.131 0.000 1.073 8 L CA 1.467 56.347 54.840 0.067 0.000 0.748 8 L CB -0.316 41.775 42.059 0.052 0.000 0.891 8 L HN 0.269 nan 8.230 nan 0.000 0.431 9 c N -0.605 118.025 118.600 0.050 0.000 2.425 9 c HA -0.129 4.440 4.570 -0.001 0.000 0.277 9 c C 3.002 177.133 174.090 0.067 0.000 1.280 9 c CA 1.370 57.719 56.329 0.032 0.000 1.744 9 c CB -0.895 41.575 42.510 -0.067 0.000 1.989 9 c HN 0.682 nan 8.230 nan 0.000 0.491 10 S N 0.332 116.038 115.700 0.010 0.000 2.474 10 S HA -0.125 4.345 4.470 -0.001 0.000 0.235 10 S C 1.444 175.999 174.600 -0.075 0.000 0.997 10 S CA 1.010 59.193 58.200 -0.029 0.000 0.949 10 S CB -0.421 62.755 63.200 -0.041 0.000 0.766 10 S HN 0.733 nan 8.310 nan 0.000 0.517 11 E N -0.392 119.749 120.200 -0.098 0.000 2.478 11 E HA -0.002 4.348 4.350 -0.001 0.000 0.198 11 E C -0.619 175.676 176.600 -0.510 0.000 1.046 11 E CA 0.510 56.725 56.400 -0.308 0.000 0.870 11 E CB 0.119 29.574 29.700 -0.409 0.000 0.818 11 E HN 0.549 nan 8.360 nan 0.000 0.527 12 Y N -0.268 119.974 120.300 -0.096 0.000 2.468 12 Y HA 0.239 4.788 4.550 -0.001 0.000 0.342 12 Y C 0.628 176.491 175.900 -0.062 0.000 1.021 12 Y CA -1.081 57.000 58.100 -0.033 0.000 1.079 12 Y CB 1.007 39.506 38.460 0.066 0.000 1.226 12 Y HN -0.043 nan 8.280 nan 0.000 0.460 13 H N 2.679 121.925 119.070 0.293 0.000 2.615 13 H HA 0.114 4.670 4.556 -0.000 0.000 0.363 13 H C 0.063 175.570 175.328 0.300 0.000 1.148 13 H CA 0.301 56.482 56.048 0.223 0.000 1.401 13 H CB 0.779 30.643 29.762 0.170 0.000 1.461 13 H HN 0.742 nan 8.280 nan 0.000 0.588 14 N N 0.353 119.263 118.700 0.351 0.000 2.776 14 N HA -0.163 4.576 4.740 -0.001 0.000 0.250 14 N C -0.094 175.597 175.510 0.303 0.000 1.112 14 N CA 1.152 54.393 53.050 0.318 0.000 0.733 14 N CB -1.427 37.269 38.487 0.349 0.000 1.097 14 N HN 0.763 nan 8.380 nan 0.000 0.558 15 T N -2.122 112.530 114.554 0.162 0.000 2.942 15 T HA 0.680 5.030 4.350 -0.001 0.000 0.289 15 T C -0.117 174.584 174.700 0.002 0.000 1.044 15 T CA -0.723 61.377 62.100 0.001 0.000 1.023 15 T CB 3.041 71.809 68.868 -0.166 0.000 1.123 15 T HN 0.309 nan 8.240 nan 0.000 0.512 16 Q N 0.823 120.604 119.800 -0.032 0.000 2.482 16 Q HA 0.544 4.884 4.340 -0.001 0.000 0.286 16 Q C -1.607 174.343 176.000 -0.083 0.000 1.007 16 Q CA -1.217 54.552 55.803 -0.057 0.000 0.801 16 Q CB 1.598 30.295 28.738 -0.068 0.000 1.455 16 Q HN 0.574 nan 8.270 nan 0.000 0.398 17 I N 2.390 122.885 120.570 -0.124 0.000 2.342 17 I HA 0.265 4.435 4.170 -0.001 0.000 0.291 17 I C -0.843 175.159 176.117 -0.191 0.000 1.010 17 I CA -0.451 60.777 61.300 -0.120 0.000 1.308 17 I CB 0.226 38.162 38.000 -0.106 0.000 1.400 17 I HN 0.658 nan 8.210 nan 0.000 0.488 18 Y N 3.991 124.229 120.300 -0.102 0.000 2.335 18 Y HA 0.230 4.779 4.550 -0.001 0.000 0.339 18 Y C 0.703 176.532 175.900 -0.117 0.000 0.987 18 Y CA -0.282 57.778 58.100 -0.067 0.000 1.140 18 Y CB 1.515 39.972 38.460 -0.005 0.000 1.173 18 Y HN 0.409 nan 8.280 nan 0.000 0.486 19 T N 5.826 120.385 114.554 0.008 0.000 2.762 19 T HA 0.264 4.614 4.350 -0.001 0.000 0.303 19 T C 0.999 175.678 174.700 -0.035 0.000 0.977 19 T CA -0.278 61.803 62.100 -0.033 0.000 0.961 19 T CB 0.382 69.224 68.868 -0.042 0.000 0.944 19 T HN 0.489 nan 8.240 nan 0.000 0.481 20 I N 1.675 122.180 120.570 -0.108 0.000 2.947 20 I HA 0.093 4.263 4.170 -0.001 0.000 0.263 20 I C 0.815 176.857 176.117 -0.125 0.000 1.130 20 I CA 0.273 61.451 61.300 -0.204 0.000 1.448 20 I CB -0.727 36.948 38.000 -0.541 0.000 1.222 20 I HN 0.598 nan 8.210 nan 0.000 0.453 21 N N 3.190 121.836 118.700 -0.090 0.000 2.699 21 N HA -0.217 4.523 4.740 -0.001 0.000 0.256 21 N C -0.405 175.102 175.510 -0.005 0.000 0.993 21 N CA 1.150 54.179 53.050 -0.035 0.000 0.759 21 N CB -0.957 37.518 38.487 -0.020 0.000 0.906 21 N HN 0.515 nan 8.380 nan 0.000 0.541 22 D N -0.529 119.881 120.400 0.016 0.000 2.623 22 D HA 0.227 4.867 4.640 -0.001 0.000 0.241 22 D C -0.693 175.735 176.300 0.213 0.000 1.241 22 D CA -0.699 53.363 54.000 0.103 0.000 0.788 22 D CB 1.147 42.023 40.800 0.128 0.000 1.413 22 D HN 0.196 nan 8.370 nan 0.000 0.429 23 K N 1.095 121.618 120.400 0.205 0.000 2.180 23 K HA 0.405 4.725 4.320 -0.001 0.000 0.251 23 K C 0.128 176.931 176.600 0.338 0.000 1.014 23 K CA -0.494 55.923 56.287 0.217 0.000 0.913 23 K CB 0.698 33.254 32.500 0.093 0.000 1.008 23 K HN 0.373 nan 8.250 nan 0.000 0.490 24 I N 2.540 123.245 120.570 0.225 0.000 2.556 24 I HA -0.100 4.069 4.170 -0.001 0.000 0.284 24 I C 1.282 177.448 176.117 0.082 0.000 1.114 24 I CA -0.299 60.971 61.300 -0.050 0.000 1.418 24 I CB 0.736 38.761 38.000 0.042 0.000 1.394 24 I HN 0.655 nan 8.210 nan 0.000 0.552 25 L N 6.061 127.241 121.223 -0.073 0.000 2.068 25 L HA 0.045 4.385 4.340 -0.001 0.000 0.204 25 L C 0.958 177.887 176.870 0.099 0.000 1.076 25 L CA 1.346 56.217 54.840 0.051 0.000 0.753 25 L CB 0.009 42.070 42.059 0.003 0.000 0.910 25 L HN 0.762 nan 8.230 nan 0.000 0.439 26 S N -2.184 113.468 115.700 -0.080 0.000 2.549 26 S HA 0.458 4.928 4.470 -0.001 0.000 0.280 26 S C -1.249 173.137 174.600 -0.357 0.000 1.109 26 S CA -0.616 57.459 58.200 -0.209 0.000 0.905 26 S CB 1.368 64.475 63.200 -0.155 0.000 1.081 26 S HN 0.162 nan 8.310 nan 0.000 0.477 27 Y N 1.374 121.239 120.300 -0.725 0.000 2.361 27 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 27 Y C -0.889 174.803 175.900 -0.346 0.000 0.965 27 Y CA -0.127 57.638 58.100 -0.558 0.000 1.091 27 Y CB 2.150 40.160 38.460 -0.751 0.000 1.182 27 Y HN 0.877 nan 8.280 nan 0.000 0.450 28 T N 6.388 120.409 114.554 -0.888 0.000 2.886 28 T HA 0.378 4.728 4.350 -0.001 0.000 0.292 28 T C -1.557 172.722 174.700 -0.702 0.000 1.012 28 T CA -0.833 60.922 62.100 -0.575 0.000 0.982 28 T CB 1.547 70.215 68.868 -0.332 0.000 1.018 28 T HN 0.704 nan 8.240 nan 0.000 0.451 29 E N 1.463 121.423 120.200 -0.400 0.000 2.331 29 E HA 0.602 4.952 4.350 -0.001 0.000 0.275 29 E C -1.552 174.980 176.600 -0.114 0.000 0.895 29 E CA -0.667 55.584 56.400 -0.247 0.000 0.753 29 E CB 1.883 31.523 29.700 -0.101 0.000 1.216 29 E HN 0.498 nan 8.360 nan 0.000 0.434 30 S N 3.371 119.023 115.700 -0.080 0.000 2.557 30 S HA 0.357 4.827 4.470 -0.001 0.000 0.291 30 S C 0.009 174.593 174.600 -0.027 0.000 1.116 30 S CA -0.739 57.431 58.200 -0.051 0.000 0.992 30 S CB 0.936 64.102 63.200 -0.057 0.000 1.028 30 S HN 0.554 nan 8.310 nan 0.000 0.484 31 L N 3.194 124.407 121.223 -0.017 0.000 2.640 31 L HA 0.695 5.035 4.340 -0.001 0.000 0.230 31 L C 0.833 177.696 176.870 -0.010 0.000 1.123 31 L CA -0.151 54.684 54.840 -0.008 0.000 0.900 31 L CB -0.766 41.293 42.059 -0.001 0.000 1.146 31 L HN 0.564 nan 8.230 nan 0.000 0.484 32 A N 1.005 123.815 122.820 -0.016 0.000 2.511 32 A HA 0.530 4.850 4.320 -0.001 0.000 0.242 32 A C 1.055 178.631 177.584 -0.013 0.000 1.069 32 A CA 0.205 52.233 52.037 -0.015 0.000 0.763 32 A CB -0.478 18.510 19.000 -0.019 0.000 1.001 32 A HN 0.461 nan 8.150 nan 0.000 0.498 33 G N 1.268 110.061 108.800 -0.011 0.000 2.265 33 G HA2 0.340 4.300 3.960 -0.001 0.000 0.240 33 G HA3 0.340 4.300 3.960 -0.001 0.000 0.240 33 G C 0.630 175.523 174.900 -0.012 0.000 1.270 33 G CA 0.343 45.437 45.100 -0.010 0.000 0.901 33 G HN 0.965 nan 8.290 nan 0.000 0.507 34 K N 0.415 120.808 120.400 -0.011 0.000 3.584 34 K HA -0.161 4.159 4.320 -0.001 0.000 0.300 34 K C 0.998 177.589 176.600 -0.015 0.000 1.285 34 K CA 1.492 57.772 56.287 -0.012 0.000 1.008 34 K CB -0.824 31.668 32.500 -0.013 0.000 1.271 34 K HN 0.613 nan 8.250 nan 0.000 0.447 35 R N 1.248 121.739 120.500 -0.016 0.000 2.748 35 R HA 0.131 4.471 4.340 -0.001 0.000 0.395 35 R C -0.619 175.667 176.300 -0.022 0.000 1.128 35 R CA -0.210 55.878 56.100 -0.021 0.000 1.042 35 R CB 0.397 30.681 30.300 -0.025 0.000 1.392 35 R HN 0.160 nan 8.270 nan 0.000 0.582 36 E N 2.398 122.589 120.200 -0.015 0.000 1.775 36 E HA 0.088 4.438 4.350 -0.001 0.000 0.266 36 E C 0.532 177.126 176.600 -0.011 0.000 1.191 36 E CA 0.212 56.605 56.400 -0.011 0.000 1.048 36 E CB 0.061 29.759 29.700 -0.003 0.000 1.081 36 E HN 0.298 nan 8.360 nan 0.000 0.434 37 M N -0.789 118.796 119.600 -0.025 0.000 2.618 37 M HA 0.865 5.345 4.480 -0.001 0.000 0.281 37 M C -1.351 174.909 176.300 -0.065 0.000 1.267 37 M CA -1.286 53.996 55.300 -0.029 0.000 0.845 37 M CB 2.121 34.702 32.600 -0.031 0.000 1.732 37 M HN 0.114 nan 8.290 nan 0.000 0.461 38 A N 1.892 124.670 122.820 -0.069 0.000 2.365 38 A HA 0.912 5.232 4.320 -0.001 0.000 0.318 38 A C -1.218 176.273 177.584 -0.155 0.000 1.091 38 A CA -0.799 51.138 52.037 -0.166 0.000 0.763 38 A CB 1.223 20.178 19.000 -0.075 0.000 1.248 38 A HN 0.854 nan 8.150 nan 0.000 0.442 39 I N 2.512 122.919 120.570 -0.270 0.000 2.498 39 I HA 0.516 4.685 4.170 -0.001 0.000 0.290 39 I C -0.615 175.366 176.117 -0.227 0.000 1.032 39 I CA -0.597 60.593 61.300 -0.184 0.000 1.073 39 I CB 1.952 39.850 38.000 -0.170 0.000 1.251 39 I HN 0.722 nan 8.210 nan 0.000 0.426 40 I N 2.194 122.702 120.570 -0.103 0.000 2.689 40 I HA 0.813 4.982 4.170 -0.001 0.000 0.299 40 I C -0.294 175.716 176.117 -0.178 0.000 1.059 40 I CA -0.366 60.848 61.300 -0.143 0.000 1.055 40 I CB 2.392 40.352 38.000 -0.067 0.000 1.243 40 I HN 0.582 nan 8.210 nan 0.000 0.425 41 T N 0.845 115.217 114.554 -0.303 0.000 2.924 41 T HA 0.736 5.086 4.350 -0.001 0.000 0.291 41 T C -0.914 173.507 174.700 -0.465 0.000 1.045 41 T CA -0.547 61.394 62.100 -0.266 0.000 1.015 41 T CB 1.651 70.425 68.868 -0.157 0.000 1.103 41 T HN 0.476 nan 8.240 nan 0.000 0.496 42 F N 0.298 120.255 119.950 0.012 0.000 2.579 42 F HA 0.577 5.104 4.527 -0.001 0.000 0.324 42 F C 1.650 177.464 175.800 0.024 0.000 1.058 42 F CA -1.361 56.669 58.000 0.051 0.000 0.944 42 F CB 2.261 41.313 39.000 0.088 0.000 1.245 42 F HN 0.700 nan 8.300 nan 0.000 0.477 43 K N 0.877 121.423 120.400 0.242 0.000 2.218 43 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 43 K C 1.290 177.960 176.600 0.115 0.000 1.046 43 K CA 1.948 58.319 56.287 0.139 0.000 0.933 43 K CB -0.156 32.419 32.500 0.126 0.000 0.728 43 K HN 0.729 nan 8.250 nan 0.000 0.454 44 N N -0.435 118.351 118.700 0.144 0.000 2.521 44 N HA -0.022 4.718 4.740 -0.001 0.000 0.188 44 N C 0.953 176.504 175.510 0.068 0.000 1.146 44 N CA 1.129 54.236 53.050 0.095 0.000 0.893 44 N CB 0.235 38.777 38.487 0.092 0.000 0.975 44 N HN 0.347 nan 8.380 nan 0.000 0.451 45 G N -1.783 107.052 108.800 0.059 0.000 2.176 45 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.232 45 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.232 45 G C 0.162 175.023 174.900 -0.065 0.000 0.986 45 G CA 0.070 45.171 45.100 0.002 0.000 0.643 45 G HN 0.804 nan 8.290 nan 0.000 0.522 46 A N 0.239 123.016 122.820 -0.072 0.000 2.401 46 A HA 0.711 5.030 4.320 -0.001 0.000 0.259 46 A C 0.428 177.757 177.584 -0.424 0.000 1.103 46 A CA 1.099 52.931 52.037 -0.342 0.000 0.789 46 A CB 0.588 19.377 19.000 -0.352 0.000 1.035 46 A HN 0.751 nan 8.150 nan 0.000 0.491 47 T N 2.567 116.710 114.554 -0.685 0.000 2.841 47 T HA 0.633 4.983 4.350 -0.001 0.000 0.285 47 T C -1.077 173.191 174.700 -0.721 0.000 0.991 47 T CA 0.087 61.883 62.100 -0.506 0.000 0.966 47 T CB 0.311 69.015 68.868 -0.274 0.000 0.962 47 T HN 0.375 nan 8.240 nan 0.000 0.438 48 F N 1.829 121.764 119.950 -0.024 0.000 2.577 48 F HA 0.578 5.105 4.527 -0.001 0.000 0.318 48 F C 0.264 176.057 175.800 -0.012 0.000 1.065 48 F CA -1.163 56.834 58.000 -0.006 0.000 0.929 48 F CB 1.905 40.928 39.000 0.037 0.000 1.237 48 F HN 0.466 nan 8.300 nan 0.000 0.468 49 Q N 0.106 120.030 119.800 0.205 0.000 2.351 49 Q HA 0.830 5.169 4.340 -0.001 0.000 0.273 49 Q C -1.823 174.254 176.000 0.129 0.000 1.077 49 Q CA -1.146 54.723 55.803 0.110 0.000 0.843 49 Q CB 2.402 31.178 28.738 0.064 0.000 1.367 49 Q HN 0.420 nan 8.270 nan 0.000 0.449 50 V N 1.929 121.894 119.914 0.084 0.000 2.350 50 V HA 0.187 4.307 4.120 -0.001 0.000 0.276 50 V C -0.084 176.050 176.094 0.066 0.000 1.028 50 V CA -0.566 61.790 62.300 0.093 0.000 0.860 50 V CB 0.904 32.776 31.823 0.082 0.000 0.990 50 V HN 0.780 nan 8.190 nan 0.000 0.453 51 E N 2.529 122.775 120.200 0.077 0.000 2.415 51 E HA 0.275 4.625 4.350 -0.001 0.000 0.262 51 E C 0.257 176.868 176.600 0.018 0.000 1.038 51 E CA -0.228 56.194 56.400 0.037 0.000 0.921 51 E CB 0.959 30.669 29.700 0.016 0.000 0.950 51 E HN 0.764 nan 8.360 nan 0.000 0.438 52 V N 4.333 124.248 119.914 0.002 0.000 2.557 52 V HA 0.031 4.151 4.120 -0.001 0.000 0.301 52 V C -1.634 174.455 176.094 -0.008 0.000 1.026 52 V CA -1.062 61.236 62.300 -0.003 0.000 1.137 52 V CB -0.733 31.084 31.823 -0.010 0.000 0.917 52 V HN 0.456 nan 8.190 nan 0.000 0.484 53 P HA 0.429 nan 4.420 nan 0.000 0.266 53 P C 0.128 177.418 177.300 -0.017 0.000 1.195 53 P CA 0.709 63.805 63.100 -0.007 0.000 0.768 53 P CB 1.172 32.874 31.700 0.003 0.000 0.838 62 K N 1.389 121.806 120.400 0.028 0.000 2.026 62 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 62 K C 1.970 178.586 176.600 0.027 0.000 1.048 62 K CA 2.289 58.590 56.287 0.024 0.000 0.929 62 K CB -1.239 31.272 32.500 0.018 0.000 0.713 62 K HN 0.275 nan 8.250 nan 0.000 0.439 63 K N 0.516 120.931 120.400 0.026 0.000 2.057 63 K HA 0.277 4.597 4.320 -0.001 0.000 0.207 63 K C 2.654 179.271 176.600 0.029 0.000 1.049 63 K CA 1.820 58.122 56.287 0.025 0.000 0.931 63 K CB -1.205 31.308 32.500 0.022 0.000 0.714 63 K HN 0.808 nan 8.250 nan 0.000 0.440 64 A N 0.560 123.400 122.820 0.033 0.000 1.969 64 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 64 A C 2.415 180.025 177.584 0.042 0.000 1.169 64 A CA 1.429 53.488 52.037 0.036 0.000 0.635 64 A CB -0.301 18.723 19.000 0.040 0.000 0.810 64 A HN 0.492 nan 8.150 nan 0.000 0.445 65 I N -0.336 120.263 120.570 0.047 0.000 2.315 65 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 65 I C 2.345 178.491 176.117 0.049 0.000 1.117 65 I CA 1.056 62.388 61.300 0.053 0.000 1.404 65 I CB -0.151 37.879 38.000 0.050 0.000 1.071 65 I HN 0.244 nan 8.210 nan 0.000 0.419 66 E N 0.478 120.703 120.200 0.041 0.000 2.072 66 E HA -0.213 4.137 4.350 -0.001 0.000 0.190 66 E C 2.162 178.785 176.600 0.040 0.000 0.982 66 E CA 0.827 57.251 56.400 0.039 0.000 0.803 66 E CB -0.387 29.331 29.700 0.031 0.000 0.755 66 E HN 0.428 nan 8.360 nan 0.000 0.453 67 R N 0.406 120.926 120.500 0.034 0.000 2.091 67 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 67 R C 2.305 178.626 176.300 0.035 0.000 1.136 67 R CA 1.790 57.907 56.100 0.029 0.000 0.959 67 R CB -0.207 30.108 30.300 0.024 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.437 68 M N 1.207 120.833 119.600 0.043 0.000 2.117 68 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 68 M C 1.682 178.025 176.300 0.071 0.000 1.065 68 M CA 1.835 57.164 55.300 0.050 0.000 1.114 68 M CB -0.027 32.605 32.600 0.053 0.000 1.361 68 M HN 0.025 nan 8.290 nan 0.000 0.408 69 K N -0.067 120.383 120.400 0.083 0.000 2.063 69 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 69 K C 1.625 178.281 176.600 0.092 0.000 1.048 69 K CA 1.600 57.961 56.287 0.124 0.000 0.928 69 K CB -0.408 32.164 32.500 0.121 0.000 0.713 69 K HN 0.393 nan 8.250 nan 0.000 0.442 70 D N 0.118 120.548 120.400 0.049 0.000 2.097 70 D HA -0.125 4.515 4.640 -0.001 0.000 0.195 70 D C 1.903 178.198 176.300 -0.008 0.000 0.989 70 D CA 1.394 55.402 54.000 0.013 0.000 0.827 70 D CB -0.533 40.274 40.800 0.012 0.000 0.966 70 D HN 0.121 nan 8.370 nan 0.000 0.456 71 T N 1.200 115.761 114.554 0.013 0.000 2.720 71 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 71 T C 2.192 176.899 174.700 0.012 0.000 1.037 71 T CA 0.632 62.739 62.100 0.011 0.000 1.144 71 T CB -0.302 68.580 68.868 0.023 0.000 0.864 71 T HN 0.125 nan 8.240 nan 0.000 0.444 72 L N 0.391 121.639 121.223 0.042 0.000 2.083 72 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 72 L C 2.864 179.674 176.870 -0.100 0.000 1.083 72 L CA 1.292 56.175 54.840 0.073 0.000 0.752 72 L CB -0.512 41.675 42.059 0.213 0.000 0.899 72 L HN 0.181 nan 8.230 nan 0.000 0.433 73 R N 0.427 120.746 120.500 -0.303 0.000 2.066 73 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 73 R C 2.326 178.473 176.300 -0.255 0.000 1.131 73 R CA 1.639 57.343 56.100 -0.660 0.000 0.955 73 R CB -0.236 29.733 30.300 -0.553 0.000 0.851 73 R HN 0.175 nan 8.270 nan 0.000 0.432 74 I N 1.114 121.606 120.570 -0.131 0.000 2.252 74 I HA -0.118 4.051 4.170 -0.001 0.000 0.245 74 I C 2.126 178.214 176.117 -0.048 0.000 1.102 74 I CA 1.464 62.721 61.300 -0.072 0.000 1.385 74 I CB -0.393 37.579 38.000 -0.047 0.000 1.064 74 I HN 0.295 nan 8.210 nan 0.000 0.414 75 A N -0.181 122.627 122.820 -0.020 0.000 1.892 75 A HA -0.335 3.984 4.320 -0.001 0.000 0.218 75 A C 2.422 180.008 177.584 0.003 0.000 1.188 75 A CA 2.290 54.333 52.037 0.010 0.000 0.631 75 A CB -1.486 17.548 19.000 0.055 0.000 0.822 75 A HN 0.628 nan 8.150 nan 0.000 0.447 76 Y N 0.391 120.642 120.300 -0.081 0.000 2.145 76 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 76 Y C 1.943 177.803 175.900 -0.068 0.000 1.145 76 Y CA 1.986 60.042 58.100 -0.073 0.000 1.148 76 Y CB -0.370 38.027 38.460 -0.105 0.000 0.981 76 Y HN 0.201 nan 8.280 nan 0.000 0.507 77 L N -0.269 120.827 121.223 -0.212 0.000 2.141 77 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 77 L C 2.270 179.006 176.870 -0.223 0.000 1.094 77 L CA 1.760 56.450 54.840 -0.249 0.000 0.763 77 L CB -0.767 41.247 42.059 -0.075 0.000 0.908 77 L HN 0.416 nan 8.230 nan 0.000 0.437 78 T N -4.533 109.927 114.554 -0.157 0.000 3.107 78 T HA 0.058 4.407 4.350 -0.001 0.000 0.249 78 T C 0.652 175.284 174.700 -0.114 0.000 1.096 78 T CA -0.161 61.873 62.100 -0.110 0.000 1.012 78 T CB -0.034 68.796 68.868 -0.064 0.000 0.977 78 T HN 0.359 nan 8.240 nan 0.000 0.527 79 E N 0.307 120.407 120.200 -0.167 0.000 2.513 79 E HA -0.167 4.183 4.350 -0.001 0.000 0.257 79 E C 0.167 176.741 176.600 -0.043 0.000 1.098 79 E CA 0.050 56.375 56.400 -0.125 0.000 0.752 79 E CB -1.972 27.659 29.700 -0.115 0.000 1.324 79 E HN 0.843 nan 8.360 nan 0.000 0.403 80 A N 1.580 124.386 122.820 -0.024 0.000 2.488 80 A HA 0.165 4.485 4.320 -0.001 0.000 0.249 80 A C 0.487 178.101 177.584 0.050 0.000 1.083 80 A CA 0.108 52.151 52.037 0.010 0.000 0.768 80 A CB 0.485 19.491 19.000 0.011 0.000 1.017 80 A HN 0.226 nan 8.150 nan 0.000 0.496 81 K N 3.037 123.464 120.400 0.044 0.000 2.383 81 K HA 0.305 4.625 4.320 -0.001 0.000 0.286 81 K C -0.750 175.888 176.600 0.064 0.000 1.051 81 K CA -0.210 56.114 56.287 0.061 0.000 0.974 81 K CB 0.254 32.775 32.500 0.035 0.000 0.968 81 K HN 0.437 nan 8.250 nan 0.000 0.475 82 V N 5.220 125.195 119.914 0.101 0.000 2.461 82 V HA 0.005 4.124 4.120 -0.001 0.000 0.275 82 V C 1.417 177.502 176.094 -0.014 0.000 1.047 82 V CA -0.089 62.251 62.300 0.066 0.000 0.955 82 V CB 1.133 33.040 31.823 0.141 0.000 0.988 82 V HN 0.954 nan 8.190 nan 0.000 0.471 83 E N 4.650 124.835 120.200 -0.024 0.000 2.011 83 E HA 0.022 4.371 4.350 -0.001 0.000 0.191 83 E C 0.345 176.900 176.600 -0.075 0.000 0.979 83 E CA 0.846 57.220 56.400 -0.043 0.000 0.822 83 E CB 0.356 30.037 29.700 -0.031 0.000 0.782 83 E HN 0.635 nan 8.360 nan 0.000 0.459 84 K N 0.073 120.427 120.400 -0.076 0.000 2.435 84 K HA 0.500 4.820 4.320 -0.001 0.000 0.251 84 K C -1.166 175.358 176.600 -0.125 0.000 0.954 84 K CA -0.559 55.671 56.287 -0.095 0.000 0.820 84 K CB 2.264 34.718 32.500 -0.076 0.000 1.292 84 K HN 0.063 nan 8.250 nan 0.000 0.436 85 L N 1.519 122.643 121.223 -0.165 0.000 2.362 85 L HA 0.444 4.783 4.340 -0.001 0.000 0.275 85 L C -0.740 176.010 176.870 -0.201 0.000 0.998 85 L CA -1.025 53.669 54.840 -0.242 0.000 0.820 85 L CB 1.879 43.642 42.059 -0.494 0.000 1.270 85 L HN 0.691 nan 8.230 nan 0.000 0.415 86 c N 5.404 123.871 118.600 -0.221 0.000 2.285 86 c HA 0.749 5.319 4.570 -0.001 0.000 0.335 86 c C 0.113 174.003 174.090 -0.333 0.000 1.267 86 c CA -0.436 55.747 56.329 -0.243 0.000 1.762 86 c CB -0.034 42.317 42.510 -0.264 0.000 2.365 86 c HN 0.607 nan 8.230 nan 0.000 0.527 87 V N 4.764 124.525 119.914 -0.256 0.000 2.876 87 V HA 0.671 4.791 4.120 -0.001 0.000 0.312 87 V C -0.721 175.276 176.094 -0.162 0.000 1.085 87 V CA -0.903 61.280 62.300 -0.195 0.000 0.945 87 V CB 1.570 33.406 31.823 0.023 0.000 1.017 87 V HN 0.920 nan 8.190 nan 0.000 0.428 88 W N 3.725 125.063 121.300 0.062 0.000 2.304 88 W HA 0.291 4.951 4.660 -0.000 0.000 0.313 88 W C 0.614 177.203 176.519 0.117 0.000 1.323 88 W CA 0.053 57.444 57.345 0.077 0.000 1.223 88 W CB 0.911 30.401 29.460 0.050 0.000 1.237 88 W HN 1.034 nan 8.180 nan 0.000 0.535 89 N N 0.954 119.845 118.700 0.318 0.000 2.280 89 N HA -0.152 4.588 4.740 -0.001 0.000 0.192 89 N C 0.502 176.131 175.510 0.198 0.000 1.109 89 N CA 0.110 53.309 53.050 0.249 0.000 0.855 89 N CB -0.468 38.148 38.487 0.214 0.000 0.974 89 N HN 0.247 nan 8.380 nan 0.000 0.482 90 N N 0.396 119.218 118.700 0.204 0.000 2.362 90 N HA -0.000 4.739 4.740 -0.001 0.000 0.204 90 N C -0.515 175.054 175.510 0.100 0.000 1.166 90 N CA 0.158 53.286 53.050 0.130 0.000 0.831 90 N CB 0.202 38.753 38.487 0.106 0.000 1.008 90 N HN 0.047 nan 8.380 nan 0.000 0.472 91 K N -0.141 120.337 120.400 0.130 0.000 2.375 91 K HA 0.426 4.746 4.320 -0.001 0.000 0.249 91 K C -0.892 175.764 176.600 0.093 0.000 0.942 91 K CA -0.422 55.922 56.287 0.096 0.000 0.806 91 K CB 2.021 34.588 32.500 0.111 0.000 1.227 91 K HN -0.077 nan 8.250 nan 0.000 0.430 92 T N 3.220 117.807 114.554 0.056 0.000 2.809 92 T HA 0.398 4.748 4.350 -0.001 0.000 0.284 92 T C -2.331 172.380 174.700 0.019 0.000 0.992 92 T CA -1.361 60.760 62.100 0.035 0.000 0.957 92 T CB 1.481 70.359 68.868 0.017 0.000 0.942 92 T HN 0.248 nan 8.240 nan 0.000 0.439 93 P HA 0.175 nan 4.420 nan 0.000 0.271 93 P C 0.094 177.449 177.300 0.092 0.000 1.233 93 P CA -0.542 62.561 63.100 0.005 0.000 0.789 93 P CB 0.410 32.091 31.700 -0.032 0.000 0.951 94 N N -0.404 118.378 118.700 0.137 0.000 2.395 94 N HA 0.111 4.850 4.740 -0.001 0.000 0.246 94 N C -0.051 175.658 175.510 0.331 0.000 1.246 94 N CA 0.205 53.420 53.050 0.276 0.000 0.879 94 N CB 0.214 38.939 38.487 0.396 0.000 1.098 94 N HN 0.306 nan 8.380 nan 0.000 0.444 95 S N 2.186 118.088 115.700 0.336 0.000 2.442 95 S HA 0.346 4.816 4.470 -0.001 0.000 0.297 95 S C -0.167 174.622 174.600 0.316 0.000 1.131 95 S CA -0.871 57.535 58.200 0.344 0.000 1.092 95 S CB 0.312 63.738 63.200 0.378 0.000 0.998 95 S HN 0.334 nan 8.310 nan 0.000 0.478 96 I N 4.846 125.527 120.570 0.185 0.000 2.517 96 I HA 0.189 4.359 4.170 -0.001 0.000 0.285 96 I C 1.210 177.289 176.117 -0.063 0.000 1.106 96 I CA -0.165 61.133 61.300 -0.004 0.000 1.402 96 I CB 0.997 38.992 38.000 -0.009 0.000 1.399 96 I HN 0.878 nan 8.210 nan 0.000 0.535 97 A N 5.471 128.047 122.820 -0.408 0.000 1.993 97 A HA 0.701 5.021 4.320 -0.001 0.000 0.207 97 A C 0.851 178.238 177.584 -0.329 0.000 1.224 97 A CA 0.764 52.424 52.037 -0.629 0.000 0.749 97 A CB 0.268 18.421 19.000 -1.412 0.000 0.884 97 A HN 0.754 nan 8.150 nan 0.000 0.467 98 A N -1.132 121.524 122.820 -0.273 0.000 2.612 98 A HA 0.684 5.003 4.320 -0.001 0.000 0.293 98 A C -1.344 176.156 177.584 -0.140 0.000 1.075 98 A CA -0.236 51.699 52.037 -0.170 0.000 0.680 98 A CB 0.692 19.593 19.000 -0.165 0.000 1.279 98 A HN 0.736 nan 8.150 nan 0.000 0.411 99 I N 0.906 121.424 120.570 -0.088 0.000 2.686 99 I HA 0.683 4.853 4.170 -0.001 0.000 0.295 99 I C -0.391 175.698 176.117 -0.046 0.000 1.114 99 I CA -0.290 60.970 61.300 -0.066 0.000 1.038 99 I CB 2.284 40.269 38.000 -0.026 0.000 1.238 99 I HN 0.905 nan 8.210 nan 0.000 0.420 100 S N 7.125 122.798 115.700 -0.044 0.000 2.536 100 S HA 0.772 5.242 4.470 -0.001 0.000 0.298 100 S C -0.821 173.770 174.600 -0.016 0.000 1.083 100 S CA -0.884 57.299 58.200 -0.029 0.000 0.995 100 S CB 1.946 65.124 63.200 -0.036 0.000 1.058 100 S HN 0.621 nan 8.310 nan 0.000 0.488 101 M N 2.136 121.733 119.600 -0.006 0.000 2.326 101 M HA 0.792 5.272 4.480 -0.001 0.000 0.306 101 M C -0.405 175.894 176.300 -0.001 0.000 1.054 101 M CA -0.487 54.815 55.300 0.004 0.000 0.922 101 M CB 2.242 34.850 32.600 0.013 0.000 1.632 101 M HN 1.055 nan 8.290 nan 0.000 0.436 102 A N 0.000 122.820 122.820 -0.001 0.000 2.254 102 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 102 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486