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_G DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPXXXXXXX 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.268 nan 4.420 nan 0.000 0.269 2 P C -0.233 177.071 177.300 0.006 0.000 1.215 2 P CA -0.002 63.103 63.100 0.008 0.000 0.780 2 P CB 0.675 32.385 31.700 0.018 0.000 0.898 3 Q N 0.693 120.493 119.800 0.001 0.000 2.408 3 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 3 Q C 0.288 176.286 176.000 -0.004 0.000 0.919 3 Q CA 0.650 56.452 55.803 -0.002 0.000 0.932 3 Q CB 0.036 28.771 28.738 -0.004 0.000 1.058 3 Q HN 0.720 nan 8.270 nan 0.000 0.517 4 N N -2.002 116.694 118.700 -0.005 0.000 3.116 4 N HA 0.121 4.861 4.740 -0.000 0.000 0.244 4 N C -0.004 175.498 175.510 -0.014 0.000 1.485 4 N CA -0.651 52.392 53.050 -0.011 0.000 0.884 4 N CB 0.106 38.585 38.487 -0.014 0.000 1.415 4 N HN -0.122 nan 8.380 nan 0.000 0.524 5 I N -0.475 120.081 120.570 -0.024 0.000 2.394 5 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 5 I C 0.939 177.034 176.117 -0.037 0.000 1.136 5 I CA 1.483 62.761 61.300 -0.037 0.000 1.425 5 I CB -0.087 37.882 38.000 -0.053 0.000 1.079 5 I HN 0.713 nan 8.210 nan 0.000 0.425 6 T N 0.414 114.949 114.554 -0.032 0.000 2.770 6 T HA -0.157 4.193 4.350 -0.000 0.000 0.263 6 T C 1.643 176.333 174.700 -0.017 0.000 1.039 6 T CA 1.391 63.472 62.100 -0.031 0.000 1.142 6 T CB -0.183 68.665 68.868 -0.032 0.000 0.868 6 T HN 0.437 nan 8.240 nan 0.000 0.435 7 E N 0.742 120.935 120.200 -0.011 0.000 2.085 7 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 7 E C 2.208 178.816 176.600 0.013 0.000 0.994 7 E CA 0.819 57.217 56.400 -0.003 0.000 0.801 7 E CB -0.275 29.422 29.700 -0.004 0.000 0.743 7 E HN 0.341 nan 8.360 nan 0.000 0.453 8 L N 0.534 121.771 121.223 0.024 0.000 1.994 8 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 8 L C 2.609 179.558 176.870 0.131 0.000 1.071 8 L CA 1.334 56.219 54.840 0.074 0.000 0.745 8 L CB -0.307 41.783 42.059 0.052 0.000 0.892 8 L HN 0.277 nan 8.230 nan 0.000 0.431 9 c N -0.565 118.064 118.600 0.048 0.000 2.413 9 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 9 c C 3.034 177.179 174.090 0.091 0.000 1.265 9 c CA 1.501 57.848 56.329 0.031 0.000 1.752 9 c CB -0.876 41.599 42.510 -0.058 0.000 1.998 9 c HN 0.659 nan 8.230 nan 0.000 0.489 10 S N 0.075 115.801 115.700 0.044 0.000 2.469 10 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 10 S C 1.402 176.003 174.600 0.003 0.000 0.998 10 S CA 1.029 59.242 58.200 0.021 0.000 0.957 10 S CB -0.418 62.781 63.200 -0.002 0.000 0.764 10 S HN 0.733 nan 8.310 nan 0.000 0.514 11 E N -0.520 119.668 120.200 -0.020 0.000 2.502 11 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 11 E C -0.754 175.588 176.600 -0.430 0.000 1.062 11 E CA 0.275 56.539 56.400 -0.226 0.000 0.867 11 E CB 0.227 29.724 29.700 -0.340 0.000 0.888 11 E HN 0.527 nan 8.360 nan 0.000 0.510 12 Y N -0.765 119.553 120.300 0.029 0.000 2.485 12 Y HA 0.366 4.916 4.550 -0.000 0.000 0.345 12 Y C 0.779 176.736 175.900 0.095 0.000 0.998 12 Y CA -0.852 57.299 58.100 0.086 0.000 1.059 12 Y CB 0.746 39.266 38.460 0.099 0.000 1.234 12 Y HN 0.036 nan 8.280 nan 0.000 0.461 13 H N 1.088 120.325 119.070 0.278 0.000 2.615 13 H HA 0.277 4.833 4.556 -0.000 0.000 0.363 13 H C 0.475 175.973 175.328 0.283 0.000 1.148 13 H CA -0.190 55.983 56.048 0.209 0.000 1.401 13 H CB 0.146 30.005 29.762 0.161 0.000 1.461 13 H HN 0.876 nan 8.280 nan 0.000 0.588 14 N N 0.300 119.123 118.700 0.206 0.000 2.747 14 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 14 N C 0.079 175.745 175.510 0.260 0.000 1.107 14 N CA 1.337 54.525 53.050 0.230 0.000 0.707 14 N CB -1.715 36.926 38.487 0.257 0.000 1.054 14 N HN 1.185 nan 8.380 nan 0.000 0.555 15 T N -2.282 112.361 114.554 0.147 0.000 2.930 15 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 15 T C -0.113 174.596 174.700 0.014 0.000 1.052 15 T CA -0.761 61.351 62.100 0.021 0.000 1.017 15 T CB 3.145 71.946 68.868 -0.112 0.000 1.137 15 T HN 0.314 nan 8.240 nan 0.000 0.511 16 Q N 0.423 120.213 119.800 -0.017 0.000 2.534 16 Q HA 0.557 4.897 4.340 -0.000 0.000 0.290 16 Q C -1.728 174.230 176.000 -0.070 0.000 0.991 16 Q CA -1.226 54.548 55.803 -0.049 0.000 0.783 16 Q CB 1.544 30.238 28.738 -0.072 0.000 1.470 16 Q HN 0.558 nan 8.270 nan 0.000 0.406 17 I N 2.079 122.581 120.570 -0.114 0.000 2.331 17 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 17 I C -0.927 175.090 176.117 -0.166 0.000 0.998 17 I CA -0.578 60.661 61.300 -0.101 0.000 1.267 17 I CB 0.531 38.476 38.000 -0.092 0.000 1.386 17 I HN 0.639 nan 8.210 nan 0.000 0.476 18 Y N 3.832 124.076 120.300 -0.093 0.000 2.328 18 Y HA 0.238 4.788 4.550 -0.000 0.000 0.337 18 Y C 0.794 176.628 175.900 -0.109 0.000 1.008 18 Y CA -0.281 57.782 58.100 -0.062 0.000 1.129 18 Y CB 1.531 39.988 38.460 -0.004 0.000 1.185 18 Y HN 0.401 nan 8.280 nan 0.000 0.476 19 T N 5.746 120.317 114.554 0.029 0.000 2.727 19 T HA 0.255 4.605 4.350 -0.000 0.000 0.298 19 T C 1.000 175.682 174.700 -0.029 0.000 0.942 19 T CA -0.193 61.896 62.100 -0.020 0.000 0.997 19 T CB 0.298 69.147 68.868 -0.032 0.000 0.917 19 T HN 0.500 nan 8.240 nan 0.000 0.487 20 I N 1.791 122.298 120.570 -0.104 0.000 2.899 20 I HA 0.110 4.280 4.170 -0.000 0.000 0.257 20 I C 0.852 176.886 176.117 -0.138 0.000 1.115 20 I CA 0.286 61.459 61.300 -0.212 0.000 1.451 20 I CB -0.616 37.055 38.000 -0.548 0.000 1.251 20 I HN 0.591 nan 8.210 nan 0.000 0.456 21 N N 3.245 121.887 118.700 -0.096 0.000 2.686 21 N HA -0.212 4.528 4.740 -0.000 0.000 0.261 21 N C -0.501 175.005 175.510 -0.006 0.000 1.001 21 N CA 1.132 54.160 53.050 -0.037 0.000 0.764 21 N CB -0.842 37.632 38.487 -0.022 0.000 0.898 21 N HN 0.507 nan 8.380 nan 0.000 0.544 22 D N -0.533 119.878 120.400 0.018 0.000 2.663 22 D HA 0.209 4.849 4.640 -0.000 0.000 0.233 22 D C -0.700 175.737 176.300 0.228 0.000 1.240 22 D CA -0.677 53.387 54.000 0.107 0.000 0.774 22 D CB 1.088 41.965 40.800 0.128 0.000 1.443 22 D HN 0.210 nan 8.370 nan 0.000 0.441 23 K N 1.213 121.742 120.400 0.215 0.000 2.180 23 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 23 K C 0.159 176.958 176.600 0.332 0.000 1.014 23 K CA -0.507 55.915 56.287 0.225 0.000 0.913 23 K CB 0.718 33.275 32.500 0.094 0.000 1.008 23 K HN 0.371 nan 8.250 nan 0.000 0.490 24 I N 2.621 123.310 120.570 0.198 0.000 2.533 24 I HA -0.103 4.067 4.170 -0.000 0.000 0.284 24 I C 1.266 177.430 176.117 0.078 0.000 1.109 24 I CA -0.295 60.955 61.300 -0.082 0.000 1.412 24 I CB 0.704 38.723 38.000 0.032 0.000 1.396 24 I HN 0.659 nan 8.210 nan 0.000 0.543 25 L N 6.153 127.337 121.223 -0.064 0.000 2.068 25 L HA 0.012 4.352 4.340 -0.000 0.000 0.204 25 L C 0.977 177.922 176.870 0.125 0.000 1.076 25 L CA 1.395 56.277 54.840 0.070 0.000 0.753 25 L CB -0.011 42.059 42.059 0.020 0.000 0.910 25 L HN 0.783 nan 8.230 nan 0.000 0.439 26 S N -2.422 113.232 115.700 -0.078 0.000 2.564 26 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 26 S C -1.269 173.102 174.600 -0.380 0.000 1.124 26 S CA -0.625 57.431 58.200 -0.240 0.000 0.869 26 S CB 1.529 64.628 63.200 -0.168 0.000 1.105 26 S HN 0.148 nan 8.310 nan 0.000 0.472 27 Y N 0.865 120.742 120.300 -0.704 0.000 2.373 27 Y HA 0.648 5.198 4.550 -0.000 0.000 0.336 27 Y C -1.071 174.621 175.900 -0.346 0.000 0.979 27 Y CA -0.128 57.647 58.100 -0.541 0.000 1.080 27 Y CB 2.188 40.212 38.460 -0.727 0.000 1.190 27 Y HN 0.903 nan 8.280 nan 0.000 0.446 28 T N 6.363 120.374 114.554 -0.905 0.000 2.886 28 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 28 T C -1.398 172.878 174.700 -0.707 0.000 1.012 28 T CA -0.874 60.878 62.100 -0.580 0.000 0.982 28 T CB 1.599 70.266 68.868 -0.334 0.000 1.018 28 T HN 0.722 nan 8.240 nan 0.000 0.451 29 E N 0.512 120.485 120.200 -0.378 0.000 2.383 29 E HA 0.739 5.089 4.350 -0.000 0.000 0.275 29 E C -1.402 175.137 176.600 -0.101 0.000 0.918 29 E CA -0.952 55.314 56.400 -0.222 0.000 0.764 29 E CB 2.111 31.763 29.700 -0.079 0.000 1.252 29 E HN 0.412 nan 8.360 nan 0.000 0.449 30 S N 1.345 117.004 115.700 -0.068 0.000 2.547 30 S HA 0.366 4.836 4.470 -0.000 0.000 0.281 30 S C -0.309 174.277 174.600 -0.023 0.000 1.118 30 S CA -0.785 57.388 58.200 -0.045 0.000 0.947 30 S CB 1.023 64.191 63.200 -0.054 0.000 1.053 30 S HN 0.640 nan 8.310 nan 0.000 0.482 31 L N 3.032 124.246 121.223 -0.014 0.000 2.693 31 L HA 0.725 5.065 4.340 -0.000 0.000 0.235 31 L C 0.814 177.679 176.870 -0.009 0.000 1.127 31 L CA -0.081 54.755 54.840 -0.006 0.000 0.914 31 L CB -0.643 41.416 42.059 0.001 0.000 1.193 31 L HN 0.567 nan 8.230 nan 0.000 0.502 32 A N 1.105 123.916 122.820 -0.014 0.000 2.511 32 A HA 0.508 4.828 4.320 -0.000 0.000 0.242 32 A C 1.070 178.647 177.584 -0.013 0.000 1.069 32 A CA 0.250 52.279 52.037 -0.014 0.000 0.763 32 A CB -0.560 18.429 19.000 -0.018 0.000 1.001 32 A HN 0.486 nan 8.150 nan 0.000 0.498 33 G N 0.075 108.868 108.800 -0.010 0.000 2.224 33 G HA2 0.486 4.446 3.960 -0.000 0.000 0.239 33 G HA3 0.486 4.446 3.960 -0.000 0.000 0.239 33 G C 1.128 176.021 174.900 -0.012 0.000 1.240 33 G CA 0.807 45.901 45.100 -0.010 0.000 0.896 33 G HN 2.273 nan 8.290 nan 0.000 0.496 34 K N 1.142 121.536 120.400 -0.011 0.000 3.495 34 K HA -0.222 4.098 4.320 -0.000 0.000 0.315 34 K C 1.379 177.970 176.600 -0.015 0.000 1.301 34 K CA 2.112 58.391 56.287 -0.013 0.000 0.985 34 K CB -1.642 30.850 32.500 -0.013 0.000 1.244 34 K HN 0.713 nan 8.250 nan 0.000 0.433 35 R N 0.254 120.744 120.500 -0.017 0.000 2.776 35 R HA 0.196 4.536 4.340 -0.000 0.000 0.391 35 R C -0.892 175.395 176.300 -0.022 0.000 1.116 35 R CA -0.264 55.823 56.100 -0.021 0.000 1.056 35 R CB 0.446 30.732 30.300 -0.025 0.000 1.369 35 R HN 0.670 nan 8.270 nan 0.000 0.590 36 E N 2.407 122.598 120.200 -0.015 0.000 1.791 36 E HA 0.109 4.458 4.350 -0.000 0.000 0.263 36 E C 0.519 177.112 176.600 -0.012 0.000 1.213 36 E CA 0.179 56.573 56.400 -0.011 0.000 0.991 36 E CB 0.181 29.879 29.700 -0.003 0.000 1.068 36 E HN 0.289 nan 8.360 nan 0.000 0.417 37 M N -0.560 119.024 119.600 -0.026 0.000 2.618 37 M HA 0.857 5.336 4.480 -0.000 0.000 0.281 37 M C -1.453 174.804 176.300 -0.071 0.000 1.267 37 M CA -1.188 54.092 55.300 -0.033 0.000 0.845 37 M CB 2.145 34.724 32.600 -0.034 0.000 1.732 37 M HN 0.147 nan 8.290 nan 0.000 0.461 38 A N 2.135 124.906 122.820 -0.081 0.000 2.374 38 A HA 0.926 5.246 4.320 -0.000 0.000 0.317 38 A C -1.246 176.235 177.584 -0.171 0.000 1.094 38 A CA -0.815 51.109 52.037 -0.188 0.000 0.765 38 A CB 1.295 20.224 19.000 -0.120 0.000 1.268 38 A HN 0.866 nan 8.150 nan 0.000 0.438 39 I N 2.354 122.753 120.570 -0.285 0.000 2.582 39 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 39 I C -0.559 175.407 176.117 -0.251 0.000 1.066 39 I CA -0.546 60.637 61.300 -0.195 0.000 1.053 39 I CB 2.014 39.910 38.000 -0.173 0.000 1.241 39 I HN 0.733 nan 8.210 nan 0.000 0.421 40 I N 1.901 122.396 120.570 -0.124 0.000 2.740 40 I HA 0.846 5.016 4.170 -0.000 0.000 0.303 40 I C -0.297 175.712 176.117 -0.180 0.000 1.044 40 I CA -0.379 60.825 61.300 -0.159 0.000 1.064 40 I CB 2.389 40.336 38.000 -0.088 0.000 1.249 40 I HN 0.606 nan 8.210 nan 0.000 0.433 41 T N 0.416 114.797 114.554 -0.287 0.000 2.916 41 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 41 T C -0.935 173.507 174.700 -0.430 0.000 1.064 41 T CA -0.565 61.388 62.100 -0.246 0.000 1.011 41 T CB 1.752 70.532 68.868 -0.146 0.000 1.152 41 T HN 0.491 nan 8.240 nan 0.000 0.510 42 F N -0.522 119.436 119.950 0.014 0.000 2.593 42 F HA 0.663 5.190 4.527 -0.000 0.000 0.320 42 F C 1.838 177.652 175.800 0.023 0.000 1.060 42 F CA -0.963 57.067 58.000 0.051 0.000 0.940 42 F CB 1.453 40.503 39.000 0.084 0.000 1.268 42 F HN 0.823 nan 8.300 nan 0.000 0.475 43 K N 0.459 121.010 120.400 0.253 0.000 2.160 43 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 43 K C 1.197 177.866 176.600 0.115 0.000 1.047 43 K CA 2.119 58.491 56.287 0.142 0.000 0.930 43 K CB -1.365 31.210 32.500 0.125 0.000 0.720 43 K HN 0.740 nan 8.250 nan 0.000 0.450 44 N N -0.700 118.083 118.700 0.138 0.000 2.573 44 N HA 0.077 4.817 4.740 -0.000 0.000 0.187 44 N C 1.295 176.841 175.510 0.061 0.000 1.107 44 N CA 1.376 54.479 53.050 0.089 0.000 0.918 44 N CB -0.093 38.442 38.487 0.081 0.000 0.966 44 N HN 0.868 nan 8.380 nan 0.000 0.448 45 G N -1.909 106.926 108.800 0.057 0.000 2.176 45 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.232 45 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.232 45 G C 0.143 175.001 174.900 -0.070 0.000 0.986 45 G CA 0.081 45.181 45.100 -0.001 0.000 0.643 45 G HN 0.793 nan 8.290 nan 0.000 0.522 46 A N 0.238 123.011 122.820 -0.078 0.000 2.440 46 A HA 0.686 5.006 4.320 -0.000 0.000 0.251 46 A C 0.511 177.848 177.584 -0.411 0.000 1.089 46 A CA 1.222 53.050 52.037 -0.349 0.000 0.779 46 A CB 0.488 19.263 19.000 -0.374 0.000 1.022 46 A HN 0.789 nan 8.150 nan 0.000 0.492 47 T N 2.489 116.641 114.554 -0.670 0.000 2.848 47 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 47 T C -1.080 173.202 174.700 -0.697 0.000 0.995 47 T CA 0.068 61.877 62.100 -0.486 0.000 0.970 47 T CB 0.392 69.102 68.868 -0.264 0.000 0.976 47 T HN 0.376 nan 8.240 nan 0.000 0.441 48 F N 1.777 121.711 119.950 -0.026 0.000 2.588 48 F HA 0.578 5.105 4.527 -0.000 0.000 0.314 48 F C 0.188 175.977 175.800 -0.018 0.000 1.069 48 F CA -1.108 56.887 58.000 -0.009 0.000 0.931 48 F CB 2.022 41.041 39.000 0.032 0.000 1.260 48 F HN 0.489 nan 8.300 nan 0.000 0.465 49 Q N 0.078 120.002 119.800 0.207 0.000 2.416 49 Q HA 0.854 5.194 4.340 -0.000 0.000 0.279 49 Q C -1.905 174.167 176.000 0.121 0.000 1.101 49 Q CA -1.171 54.694 55.803 0.103 0.000 0.830 49 Q CB 2.487 31.261 28.738 0.060 0.000 1.402 49 Q HN 0.404 nan 8.270 nan 0.000 0.445 50 V N 1.648 121.608 119.914 0.076 0.000 2.347 50 V HA 0.232 4.352 4.120 -0.000 0.000 0.280 50 V C -0.182 175.948 176.094 0.060 0.000 1.021 50 V CA -0.599 61.752 62.300 0.086 0.000 0.847 50 V CB 0.933 32.802 31.823 0.076 0.000 0.990 50 V HN 0.762 nan 8.190 nan 0.000 0.444 51 E N 2.516 122.758 120.200 0.070 0.000 2.404 51 E HA 0.419 4.769 4.350 -0.000 0.000 0.261 51 E C 0.257 176.865 176.600 0.013 0.000 1.074 51 E CA -0.328 56.090 56.400 0.030 0.000 0.917 51 E CB 1.235 30.940 29.700 0.008 0.000 0.965 51 E HN 0.758 nan 8.360 nan 0.000 0.433 52 V N 3.271 123.184 119.914 -0.002 0.000 2.814 52 V HA 0.007 4.127 4.120 -0.000 0.000 0.307 52 V C -1.733 174.354 176.094 -0.012 0.000 1.089 52 V CA -0.773 61.523 62.300 -0.007 0.000 1.212 52 V CB -0.742 31.073 31.823 -0.013 0.000 0.912 52 V HN 0.506 nan 8.190 nan 0.000 0.497 62 K N 1.006 121.421 120.400 0.025 0.000 2.063 62 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 62 K C 2.598 179.214 176.600 0.025 0.000 1.048 62 K CA 3.405 59.705 56.287 0.022 0.000 0.928 62 K CB -1.514 30.995 32.500 0.016 0.000 0.713 62 K HN 1.290 nan 8.250 nan 0.000 0.442 63 K N 0.413 120.828 120.400 0.025 0.000 2.097 63 K HA 0.337 4.657 4.320 -0.000 0.000 0.205 63 K C 2.648 179.265 176.600 0.029 0.000 1.050 63 K CA 1.675 57.976 56.287 0.025 0.000 0.938 63 K CB -1.098 31.415 32.500 0.022 0.000 0.718 63 K HN 0.784 nan 8.250 nan 0.000 0.442 64 A N 0.682 123.522 122.820 0.033 0.000 1.969 64 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 64 A C 2.409 180.019 177.584 0.043 0.000 1.169 64 A CA 1.344 53.403 52.037 0.037 0.000 0.635 64 A CB -0.299 18.726 19.000 0.041 0.000 0.810 64 A HN 0.491 nan 8.150 nan 0.000 0.445 65 I N -0.252 120.346 120.570 0.047 0.000 2.179 65 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 65 I C 2.396 178.542 176.117 0.049 0.000 1.088 65 I CA 1.210 62.542 61.300 0.053 0.000 1.357 65 I CB -0.298 37.731 38.000 0.048 0.000 1.051 65 I HN 0.255 nan 8.210 nan 0.000 0.409 66 E N 0.578 120.803 120.200 0.040 0.000 2.085 66 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 66 E C 2.143 178.767 176.600 0.040 0.000 0.994 66 E CA 1.108 57.532 56.400 0.039 0.000 0.801 66 E CB -0.452 29.266 29.700 0.031 0.000 0.743 66 E HN 0.455 nan 8.360 nan 0.000 0.453 67 R N 0.170 120.691 120.500 0.035 0.000 2.075 67 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 67 R C 2.329 178.651 176.300 0.036 0.000 1.126 67 R CA 1.543 57.661 56.100 0.030 0.000 0.963 67 R CB -0.206 30.109 30.300 0.025 0.000 0.858 67 R HN 0.070 nan 8.270 nan 0.000 0.435 68 M N 1.402 121.028 119.600 0.043 0.000 2.080 68 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 68 M C 1.702 178.046 176.300 0.073 0.000 1.068 68 M CA 1.883 57.213 55.300 0.051 0.000 1.109 68 M CB -0.093 32.539 32.600 0.053 0.000 1.342 68 M HN 0.025 nan 8.290 nan 0.000 0.405 69 K N -0.236 120.216 120.400 0.086 0.000 2.097 69 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 69 K C 1.622 178.283 176.600 0.102 0.000 1.049 69 K CA 1.508 57.873 56.287 0.131 0.000 0.933 69 K CB -0.372 32.204 32.500 0.127 0.000 0.717 69 K HN 0.393 nan 8.250 nan 0.000 0.442 70 D N 0.102 120.534 120.400 0.054 0.000 2.104 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 70 D C 1.855 178.153 176.300 -0.003 0.000 0.994 70 D CA 1.385 55.395 54.000 0.016 0.000 0.830 70 D CB -0.424 40.385 40.800 0.015 0.000 0.959 70 D HN 0.128 nan 8.370 nan 0.000 0.452 71 T N 1.054 115.619 114.554 0.018 0.000 2.708 71 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 71 T C 2.222 176.934 174.700 0.020 0.000 1.037 71 T CA 0.552 62.661 62.100 0.016 0.000 1.146 71 T CB -0.287 68.597 68.868 0.025 0.000 0.865 71 T HN 0.113 nan 8.240 nan 0.000 0.435 72 L N 0.478 121.735 121.223 0.055 0.000 2.017 72 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 72 L C 2.885 179.724 176.870 -0.053 0.000 1.073 72 L CA 1.443 56.341 54.840 0.096 0.000 0.745 72 L CB -0.561 41.639 42.059 0.236 0.000 0.894 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 R N 0.336 120.672 120.500 -0.273 0.000 2.080 73 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 73 R C 2.325 178.482 176.300 -0.238 0.000 1.137 73 R CA 2.020 57.753 56.100 -0.612 0.000 0.943 73 R CB -0.334 29.661 30.300 -0.508 0.000 0.846 73 R HN 0.183 nan 8.270 nan 0.000 0.431 74 I N 0.885 121.381 120.570 -0.124 0.000 2.315 74 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 74 I C 2.076 178.165 176.117 -0.047 0.000 1.117 74 I CA 1.426 62.684 61.300 -0.070 0.000 1.404 74 I CB -0.354 37.618 38.000 -0.046 0.000 1.071 74 I HN 0.305 nan 8.210 nan 0.000 0.419 75 A N -0.292 122.517 122.820 -0.018 0.000 1.877 75 A HA -0.303 4.017 4.320 -0.000 0.000 0.216 75 A C 2.391 179.980 177.584 0.009 0.000 1.186 75 A CA 2.045 54.090 52.037 0.012 0.000 0.620 75 A CB -1.399 17.635 19.000 0.057 0.000 0.822 75 A HN 0.584 nan 8.150 nan 0.000 0.443 76 Y N 0.655 120.908 120.300 -0.079 0.000 2.081 76 Y HA -0.222 4.328 4.550 -0.000 0.000 0.280 76 Y C 1.973 177.833 175.900 -0.068 0.000 1.163 76 Y CA 2.131 60.187 58.100 -0.074 0.000 1.135 76 Y CB -0.471 37.923 38.460 -0.109 0.000 0.970 76 Y HN 0.209 nan 8.280 nan 0.000 0.498 77 L N -0.406 120.685 121.223 -0.221 0.000 2.141 77 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 77 L C 2.263 179.000 176.870 -0.221 0.000 1.094 77 L CA 1.817 56.505 54.840 -0.254 0.000 0.763 77 L CB -0.879 41.130 42.059 -0.083 0.000 0.908 77 L HN 0.423 nan 8.230 nan 0.000 0.437 78 T N -4.411 110.051 114.554 -0.153 0.000 3.107 78 T HA 0.065 4.415 4.350 -0.000 0.000 0.249 78 T C 0.641 175.276 174.700 -0.109 0.000 1.096 78 T CA -0.191 61.844 62.100 -0.109 0.000 1.012 78 T CB -0.105 68.725 68.868 -0.063 0.000 0.977 78 T HN 0.368 nan 8.240 nan 0.000 0.527 79 E N 0.431 120.536 120.200 -0.158 0.000 2.440 79 E HA -0.187 4.163 4.350 -0.000 0.000 0.246 79 E C 0.230 176.810 176.600 -0.035 0.000 1.165 79 E CA 0.034 56.368 56.400 -0.110 0.000 0.726 79 E CB -2.017 27.620 29.700 -0.104 0.000 1.271 79 E HN 0.852 nan 8.360 nan 0.000 0.397 80 A N 1.474 124.284 122.820 -0.017 0.000 2.488 80 A HA 0.157 4.477 4.320 -0.000 0.000 0.249 80 A C 0.457 178.071 177.584 0.050 0.000 1.083 80 A CA 0.184 52.228 52.037 0.013 0.000 0.768 80 A CB 0.411 19.419 19.000 0.014 0.000 1.017 80 A HN 0.238 nan 8.150 nan 0.000 0.496 81 K N 2.694 123.121 120.400 0.046 0.000 2.412 81 K HA 0.304 4.624 4.320 -0.000 0.000 0.284 81 K C -0.654 175.986 176.600 0.067 0.000 1.046 81 K CA -0.126 56.199 56.287 0.063 0.000 0.999 81 K CB 0.230 32.751 32.500 0.036 0.000 0.941 81 K HN 0.439 nan 8.250 nan 0.000 0.474 82 V N 5.151 125.129 119.914 0.106 0.000 2.461 82 V HA 0.017 4.137 4.120 -0.000 0.000 0.275 82 V C 1.292 177.381 176.094 -0.007 0.000 1.047 82 V CA -0.127 62.218 62.300 0.075 0.000 0.955 82 V CB 1.175 33.099 31.823 0.168 0.000 0.988 82 V HN 0.958 nan 8.190 nan 0.000 0.471 83 E N 4.746 124.934 120.200 -0.020 0.000 2.021 83 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 83 E C 0.286 176.846 176.600 -0.067 0.000 0.971 83 E CA 0.728 57.105 56.400 -0.038 0.000 0.825 83 E CB 0.402 30.087 29.700 -0.026 0.000 0.788 83 E HN 0.653 nan 8.360 nan 0.000 0.460 84 K N 0.096 120.456 120.400 -0.068 0.000 2.435 84 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 84 K C -1.119 175.413 176.600 -0.113 0.000 0.954 84 K CA -0.611 55.625 56.287 -0.085 0.000 0.820 84 K CB 2.291 34.751 32.500 -0.067 0.000 1.292 84 K HN 0.045 nan 8.250 nan 0.000 0.436 85 L N 1.177 122.308 121.223 -0.154 0.000 2.346 85 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 85 L C -0.715 176.042 176.870 -0.188 0.000 1.006 85 L CA -1.010 53.693 54.840 -0.228 0.000 0.817 85 L CB 1.903 43.682 42.059 -0.467 0.000 1.272 85 L HN 0.680 nan 8.230 nan 0.000 0.421 86 c N 5.078 123.550 118.600 -0.213 0.000 2.285 86 c HA 0.763 5.333 4.570 -0.000 0.000 0.335 86 c C 0.086 173.980 174.090 -0.326 0.000 1.267 86 c CA -0.446 55.741 56.329 -0.236 0.000 1.762 86 c CB -0.112 42.243 42.510 -0.259 0.000 2.365 86 c HN 0.612 nan 8.230 nan 0.000 0.527 87 V N 4.612 124.380 119.914 -0.243 0.000 2.876 87 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 87 V C -0.767 175.256 176.094 -0.119 0.000 1.085 87 V CA -0.901 61.296 62.300 -0.172 0.000 0.945 87 V CB 1.597 33.432 31.823 0.021 0.000 1.017 87 V HN 0.917 nan 8.190 nan 0.000 0.428 88 W N 3.953 125.284 121.300 0.052 0.000 2.345 88 W HA 0.294 4.954 4.660 -0.000 0.000 0.308 88 W C 0.635 177.216 176.519 0.105 0.000 1.273 88 W CA -0.044 57.339 57.345 0.063 0.000 1.243 88 W CB 1.003 30.483 29.460 0.032 0.000 1.260 88 W HN 1.029 nan 8.180 nan 0.000 0.509 89 N N 1.358 120.239 118.700 0.301 0.000 2.314 89 N HA -0.147 4.593 4.740 -0.000 0.000 0.200 89 N C 0.342 175.965 175.510 0.187 0.000 1.135 89 N CA 0.100 53.294 53.050 0.240 0.000 0.835 89 N CB -0.464 38.147 38.487 0.208 0.000 0.989 89 N HN 0.257 nan 8.380 nan 0.000 0.478 90 N N 0.143 118.959 118.700 0.193 0.000 2.279 90 N HA 0.063 4.803 4.740 -0.000 0.000 0.226 90 N C -0.612 174.953 175.510 0.091 0.000 1.126 90 N CA -0.064 53.059 53.050 0.122 0.000 0.846 90 N CB 0.335 38.882 38.487 0.101 0.000 1.050 90 N HN -0.023 nan 8.380 nan 0.000 0.502 91 K N -0.161 120.309 120.400 0.117 0.000 2.477 91 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 91 K C -1.009 175.644 176.600 0.089 0.000 0.952 91 K CA -0.377 55.962 56.287 0.086 0.000 0.826 91 K CB 2.043 34.603 32.500 0.100 0.000 1.331 91 K HN -0.021 nan 8.250 nan 0.000 0.437 92 T N 2.567 117.152 114.554 0.053 0.000 2.881 92 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 92 T C -2.426 172.284 174.700 0.015 0.000 0.990 92 T CA -1.314 60.806 62.100 0.033 0.000 0.976 92 T CB 1.582 70.459 68.868 0.016 0.000 0.970 92 T HN 0.243 nan 8.240 nan 0.000 0.438 93 P HA 0.141 nan 4.420 nan 0.000 0.269 93 P C 0.136 177.493 177.300 0.094 0.000 1.217 93 P CA -0.422 62.682 63.100 0.007 0.000 0.783 93 P CB 0.392 32.079 31.700 -0.022 0.000 0.898 94 N N -0.316 118.470 118.700 0.143 0.000 2.407 94 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 94 N C -0.084 175.629 175.510 0.338 0.000 1.236 94 N CA 0.244 53.464 53.050 0.284 0.000 0.879 94 N CB 0.222 38.955 38.487 0.410 0.000 1.088 94 N HN 0.282 nan 8.380 nan 0.000 0.450 95 S N 2.021 117.918 115.700 0.329 0.000 2.437 95 S HA 0.375 4.845 4.470 -0.000 0.000 0.305 95 S C -0.205 174.573 174.600 0.296 0.000 1.109 95 S CA -0.826 57.574 58.200 0.333 0.000 1.099 95 S CB 0.344 63.775 63.200 0.385 0.000 1.004 95 S HN 0.319 nan 8.310 nan 0.000 0.475 96 I N 4.700 125.372 120.570 0.170 0.000 2.471 96 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 96 I C 1.158 177.232 176.117 -0.072 0.000 1.079 96 I CA -0.173 61.115 61.300 -0.019 0.000 1.398 96 I CB 1.203 39.183 38.000 -0.032 0.000 1.403 96 I HN 0.852 nan 8.210 nan 0.000 0.530 97 A N 5.345 127.907 122.820 -0.431 0.000 2.035 97 A HA 0.716 5.036 4.320 -0.000 0.000 0.208 97 A C 0.835 178.200 177.584 -0.364 0.000 1.206 97 A CA 0.729 52.347 52.037 -0.699 0.000 0.773 97 A CB 0.261 18.340 19.000 -1.535 0.000 0.878 97 A HN 0.751 nan 8.150 nan 0.000 0.469 98 A N -1.018 121.627 122.820 -0.291 0.000 2.604 98 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 98 A C -1.310 176.187 177.584 -0.145 0.000 1.067 98 A CA -0.243 51.684 52.037 -0.183 0.000 0.683 98 A CB 0.735 19.628 19.000 -0.179 0.000 1.281 98 A HN 0.686 nan 8.150 nan 0.000 0.407 99 I N 1.134 121.651 120.570 -0.090 0.000 2.686 99 I HA 0.698 4.868 4.170 -0.000 0.000 0.295 99 I C -0.307 175.783 176.117 -0.045 0.000 1.114 99 I CA -0.296 60.964 61.300 -0.066 0.000 1.038 99 I CB 2.275 40.260 38.000 -0.026 0.000 1.238 99 I HN 0.909 nan 8.210 nan 0.000 0.420 100 S N 7.095 122.770 115.700 -0.042 0.000 2.536 100 S HA 0.774 5.244 4.470 -0.000 0.000 0.298 100 S C -0.857 173.736 174.600 -0.013 0.000 1.083 100 S CA -0.870 57.314 58.200 -0.027 0.000 0.995 100 S CB 2.005 65.186 63.200 -0.032 0.000 1.058 100 S HN 0.626 nan 8.310 nan 0.000 0.488 101 M N 2.152 121.749 119.600 -0.005 0.000 2.263 101 M HA 0.728 5.208 4.480 -0.000 0.000 0.295 101 M C -0.457 175.843 176.300 -0.000 0.000 1.028 101 M CA -0.463 54.840 55.300 0.005 0.000 0.921 101 M CB 2.242 34.850 32.600 0.014 0.000 1.601 101 M HN 1.021 nan 8.290 nan 0.000 0.440 102 A N 0.000 122.820 122.820 -0.000 0.000 2.254 102 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 102 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486