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 1ox9_1_C DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.577 174.600 -0.039 0.000 1.055 4 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 4 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 5 Q N 0.417 120.197 119.800 -0.033 0.000 2.403 5 Q HA 0.298 4.638 4.340 -0.000 0.000 0.203 5 Q C 0.338 176.316 176.000 -0.037 0.000 0.932 5 Q CA 0.191 55.974 55.803 -0.033 0.000 0.945 5 Q CB -0.446 28.277 28.738 -0.024 0.000 1.045 5 Q HN 0.521 nan 8.270 nan 0.000 0.511 6 L N 1.963 123.159 121.223 -0.045 0.000 2.476 6 L HA 0.142 4.482 4.340 -0.000 0.000 0.255 6 L C 1.014 177.849 176.870 -0.059 0.000 1.218 6 L CA -0.195 54.615 54.840 -0.050 0.000 0.819 6 L CB 0.237 42.260 42.059 -0.059 0.000 1.119 6 L HN 0.050 nan 8.230 nan 0.000 0.485 7 T N -1.179 113.345 114.554 -0.051 0.000 2.904 7 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 7 T C -2.188 172.475 174.700 -0.062 0.000 1.018 7 T CA -1.509 60.568 62.100 -0.038 0.000 1.075 7 T CB 0.935 69.822 68.868 0.031 0.000 0.986 7 T HN 0.422 nan 8.240 nan 0.000 0.523 8 P HA 0.224 nan 4.420 nan 0.000 0.268 8 P C 0.016 177.341 177.300 0.043 0.000 1.205 8 P CA -0.456 62.562 63.100 -0.136 0.000 0.771 8 P CB 0.961 32.407 31.700 -0.423 0.000 0.858 9 R N 1.730 122.248 120.500 0.030 0.000 2.161 9 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 9 R C 2.505 178.911 176.300 0.177 0.000 1.055 9 R CA 0.453 56.600 56.100 0.078 0.000 0.996 9 R CB -0.484 29.821 30.300 0.009 0.000 0.901 9 R HN 0.440 nan 8.270 nan 0.000 0.456 10 R N 1.455 122.011 120.500 0.094 0.000 2.162 10 R HA -0.166 4.174 4.340 -0.000 0.000 0.245 10 R C -0.691 175.521 176.300 -0.147 0.000 1.129 10 R CA 2.345 58.374 56.100 -0.119 0.000 0.940 10 R CB -1.173 29.081 30.300 -0.077 0.000 0.875 10 R HN 0.175 nan 8.270 nan 0.000 0.437 11 P HA -0.184 nan 4.420 nan 0.000 0.216 11 P C 0.738 178.012 177.300 -0.043 0.000 1.150 11 P CA 1.616 64.675 63.100 -0.069 0.000 0.837 11 P CB -0.229 31.410 31.700 -0.100 0.000 0.786 12 Y N -0.219 120.083 120.300 0.003 0.000 2.314 12 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 12 Y C 2.741 178.685 175.900 0.074 0.000 1.129 12 Y CA 0.733 58.853 58.100 0.035 0.000 1.201 12 Y CB -1.223 37.252 38.460 0.023 0.000 0.999 12 Y HN -0.177 nan 8.280 nan 0.000 0.541 13 L N -1.158 120.215 121.223 0.249 0.000 2.109 13 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 13 L C 2.284 179.450 176.870 0.492 0.000 1.086 13 L CA 0.496 55.538 54.840 0.336 0.000 0.760 13 L CB -0.484 41.797 42.059 0.370 0.000 0.910 13 L HN 0.254 nan 8.230 nan 0.000 0.437 14 L N 0.392 121.802 121.223 0.311 0.000 2.012 14 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 14 L C 2.713 179.806 176.870 0.373 0.000 1.073 14 L CA 1.826 56.915 54.840 0.414 0.000 0.748 14 L CB -0.567 41.588 42.059 0.160 0.000 0.891 14 L HN 0.119 nan 8.230 nan 0.000 0.431 15 R N -0.637 120.004 120.500 0.236 0.000 2.115 15 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 15 R C 2.211 178.676 176.300 0.275 0.000 1.111 15 R CA 1.043 57.287 56.100 0.240 0.000 0.976 15 R CB -0.633 29.743 30.300 0.127 0.000 0.870 15 R HN 0.512 nan 8.270 nan 0.000 0.445 16 A N 1.074 124.033 122.820 0.232 0.000 1.858 16 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 16 A C 1.924 179.588 177.584 0.133 0.000 1.190 16 A CA 1.272 53.377 52.037 0.113 0.000 0.617 16 A CB -0.678 18.319 19.000 -0.005 0.000 0.827 16 A HN 0.218 nan 8.150 nan 0.000 0.443 17 F N -2.217 117.914 119.950 0.302 0.000 2.186 17 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 17 F C 2.203 178.224 175.800 0.369 0.000 1.090 17 F CA 1.470 59.701 58.000 0.386 0.000 1.307 17 F CB -0.490 38.725 39.000 0.357 0.000 1.019 17 F HN 0.405 nan 8.300 nan 0.000 0.489 18 Y N 1.410 121.923 120.300 0.355 0.000 2.097 18 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 18 Y C 2.270 178.259 175.900 0.147 0.000 1.152 18 Y CA 2.006 60.227 58.100 0.201 0.000 1.136 18 Y CB -0.699 37.842 38.460 0.135 0.000 0.975 18 Y HN 0.026 nan 8.280 nan 0.000 0.498 19 E N -0.900 119.369 120.200 0.113 0.000 2.077 19 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 19 E C 1.849 178.470 176.600 0.036 0.000 0.989 19 E CA 1.572 57.967 56.400 -0.007 0.000 0.800 19 E CB -0.720 29.028 29.700 0.081 0.000 0.746 19 E HN 0.654 nan 8.360 nan 0.000 0.452 20 W N 0.809 122.087 121.300 -0.037 0.000 2.355 20 W HA -0.155 4.505 4.660 -0.000 0.000 0.309 20 W C 1.571 178.080 176.519 -0.017 0.000 1.206 20 W CA 1.492 58.815 57.345 -0.038 0.000 1.284 20 W CB -0.479 28.941 29.460 -0.066 0.000 1.145 20 W HN 0.042 nan 8.180 nan 0.000 0.502 21 L N -0.139 121.003 121.223 -0.134 0.000 2.017 21 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 21 L C 2.608 179.277 176.870 -0.334 0.000 1.073 21 L CA 1.239 55.877 54.840 -0.336 0.000 0.745 21 L CB -1.116 40.883 42.059 -0.100 0.000 0.894 21 L HN 0.007 nan 8.230 nan 0.000 0.432 22 L N -0.386 120.658 121.223 -0.298 0.000 2.191 22 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 22 L C 1.723 178.451 176.870 -0.237 0.000 1.103 22 L CA 0.965 55.625 54.840 -0.299 0.000 0.769 22 L CB -0.449 41.362 42.059 -0.414 0.000 0.908 22 L HN 0.345 nan 8.230 nan 0.000 0.438 23 D N -0.538 119.727 120.400 -0.224 0.000 2.355 23 D HA -0.053 4.587 4.640 -0.000 0.000 0.218 23 D C 1.078 177.261 176.300 -0.195 0.000 1.004 23 D CA 0.581 54.480 54.000 -0.168 0.000 0.880 23 D CB 0.042 40.782 40.800 -0.099 0.000 0.911 23 D HN 0.366 nan 8.370 nan 0.000 0.528 24 N N 0.876 119.399 118.700 -0.294 0.000 2.238 24 N HA -0.001 4.739 4.740 -0.000 0.000 0.222 24 N C -0.430 174.942 175.510 -0.230 0.000 1.133 24 N CA 0.018 52.895 53.050 -0.289 0.000 0.854 24 N CB 0.827 39.031 38.487 -0.472 0.000 1.041 24 N HN -0.114 nan 8.380 nan 0.000 0.510 25 Q N 0.551 120.232 119.800 -0.198 0.000 2.443 25 Q HA -0.129 4.211 4.340 -0.000 0.000 0.337 25 Q C -0.973 174.926 176.000 -0.167 0.000 1.401 25 Q CA 0.784 56.491 55.803 -0.160 0.000 0.943 25 Q CB -1.500 27.167 28.738 -0.118 0.000 1.177 25 Q HN 0.480 nan 8.270 nan 0.000 0.394 26 L N -1.064 120.038 121.223 -0.202 0.000 2.256 26 L HA 0.671 5.011 4.340 -0.000 0.000 0.261 26 L C 0.318 177.083 176.870 -0.174 0.000 1.022 26 L CA -1.115 53.608 54.840 -0.194 0.000 0.828 26 L CB 1.936 43.853 42.059 -0.237 0.000 1.374 26 L HN 0.006 nan 8.230 nan 0.000 0.436 27 T N 1.202 115.647 114.554 -0.182 0.000 2.801 27 T HA 0.340 4.690 4.350 -0.000 0.000 0.306 27 T C -2.564 172.037 174.700 -0.165 0.000 1.020 27 T CA -1.354 60.657 62.100 -0.148 0.000 0.948 27 T CB 0.969 69.752 68.868 -0.140 0.000 0.962 27 T HN 0.182 nan 8.240 nan 0.000 0.465 28 P HA 0.279 nan 4.420 nan 0.000 0.271 28 P C -0.573 176.804 177.300 0.129 0.000 1.220 28 P CA -0.184 62.939 63.100 0.039 0.000 0.768 28 P CB 0.383 32.224 31.700 0.236 0.000 0.848 29 H N 1.593 120.476 119.070 -0.311 0.000 2.600 29 H HA 0.548 5.104 4.556 -0.000 0.000 0.357 29 H C -0.579 174.667 175.328 -0.136 0.000 1.106 29 H CA -0.593 55.239 56.048 -0.359 0.000 1.193 29 H CB 0.975 30.220 29.762 -0.862 0.000 1.594 29 H HN 0.205 nan 8.280 nan 0.000 0.526 30 L N 2.441 123.704 121.223 0.066 0.000 2.334 30 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 30 L C -0.755 176.235 176.870 0.200 0.000 1.018 30 L CA -0.701 54.218 54.840 0.132 0.000 0.811 30 L CB 1.863 43.959 42.059 0.062 0.000 1.271 30 L HN 0.430 nan 8.230 nan 0.000 0.443 31 V N 3.161 123.185 119.914 0.184 0.000 2.447 31 V HA 0.504 4.624 4.120 -0.000 0.000 0.292 31 V C -0.677 175.479 176.094 0.104 0.000 1.021 31 V CA -0.743 61.644 62.300 0.145 0.000 0.850 31 V CB 1.727 33.610 31.823 0.101 0.000 1.005 31 V HN 0.409 nan 8.190 nan 0.000 0.426 32 V N 2.787 122.756 119.914 0.093 0.000 2.513 32 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 32 V C -0.125 175.998 176.094 0.049 0.000 1.035 32 V CA -0.566 61.777 62.300 0.071 0.000 0.889 32 V CB 2.164 34.033 31.823 0.077 0.000 0.988 32 V HN 0.944 nan 8.190 nan 0.000 0.440 33 D N 3.328 123.747 120.400 0.032 0.000 2.470 33 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 33 D C 1.142 177.451 176.300 0.015 0.000 1.196 33 D CA -0.268 53.745 54.000 0.021 0.000 0.979 33 D CB 0.967 41.775 40.800 0.013 0.000 1.059 33 D HN 0.441 nan 8.370 nan 0.000 0.515 34 V N 1.525 121.451 119.914 0.019 0.000 3.284 34 V HA -0.143 3.977 4.120 -0.000 0.000 0.273 34 V C 1.527 177.623 176.094 0.004 0.000 1.178 34 V CA 1.468 63.775 62.300 0.011 0.000 1.177 34 V CB -1.159 30.672 31.823 0.014 0.000 0.793 34 V HN 0.400 nan 8.190 nan 0.000 0.536 35 T N 1.146 115.703 114.554 0.005 0.000 2.735 35 T HA 0.231 4.581 4.350 -0.000 0.000 0.256 35 T C 0.896 175.597 174.700 0.000 0.000 1.042 35 T CA 0.677 62.779 62.100 0.003 0.000 1.147 35 T CB -0.308 68.563 68.868 0.006 0.000 0.865 35 T HN 0.478 nan 8.240 nan 0.000 0.421 36 L N 3.329 124.552 121.223 -0.000 0.000 2.558 36 L HA 0.069 4.409 4.340 -0.000 0.000 0.301 36 L C -1.786 175.082 176.870 -0.005 0.000 1.267 36 L CA -1.160 53.679 54.840 -0.002 0.000 0.854 36 L CB -0.589 41.465 42.059 -0.009 0.000 1.103 36 L HN 0.184 nan 8.230 nan 0.000 0.522 37 P HA 0.103 nan 4.420 nan 0.000 0.274 37 P C 0.674 177.969 177.300 -0.008 0.000 1.246 37 P CA 0.410 63.507 63.100 -0.005 0.000 0.795 37 P CB 1.193 32.893 31.700 -0.000 0.000 1.006 38 G N -0.275 108.518 108.800 -0.012 0.000 2.234 38 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 38 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 38 G C 0.021 174.908 174.900 -0.022 0.000 0.987 38 G CA 0.054 45.145 45.100 -0.015 0.000 0.625 38 G HN 0.553 nan 8.290 nan 0.000 0.532 39 V N 1.494 121.394 119.914 -0.022 0.000 2.470 39 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 39 V C 0.513 176.582 176.094 -0.042 0.000 1.040 39 V CA 0.528 62.812 62.300 -0.027 0.000 1.008 39 V CB 1.360 33.173 31.823 -0.017 0.000 0.990 39 V HN 0.439 nan 8.190 nan 0.000 0.477 40 Q N 4.220 123.984 119.800 -0.060 0.000 2.456 40 Q HA 0.618 4.958 4.340 -0.000 0.000 0.252 40 Q C -0.702 175.216 176.000 -0.136 0.000 1.042 40 Q CA -0.284 55.465 55.803 -0.089 0.000 0.766 40 Q CB 2.019 30.704 28.738 -0.088 0.000 1.196 40 Q HN 0.775 nan 8.270 nan 0.000 0.504 41 V N -0.496 119.328 119.914 -0.149 0.000 3.182 41 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 41 V C -2.820 173.114 176.094 -0.267 0.000 1.240 41 V CA -2.648 59.509 62.300 -0.239 0.000 1.063 41 V CB 1.852 33.581 31.823 -0.157 0.000 1.076 41 V HN 0.390 nan 8.190 nan 0.000 0.446 42 P HA 0.337 nan 4.420 nan 0.000 0.238 42 P C 1.051 178.350 177.300 -0.003 0.000 1.794 42 P CA -0.360 62.573 63.100 -0.279 0.000 1.088 42 P CB 0.193 31.521 31.700 -0.619 0.000 1.923 43 M N 0.565 120.152 119.600 -0.022 0.000 2.322 43 M HA -0.248 4.232 4.480 -0.000 0.000 0.253 43 M C 1.172 177.494 176.300 0.037 0.000 1.098 43 M CA 1.857 57.164 55.300 0.012 0.000 1.041 43 M CB -1.107 31.486 32.600 -0.012 0.000 1.379 43 M HN 0.254 nan 8.290 nan 0.000 0.413 44 E N -0.373 119.852 120.200 0.042 0.000 2.031 44 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 44 E C 1.746 178.291 176.600 -0.092 0.000 0.994 44 E CA 1.520 57.876 56.400 -0.074 0.000 0.800 44 E CB -0.809 28.762 29.700 -0.214 0.000 0.752 44 E HN 0.560 nan 8.360 nan 0.000 0.447 45 Y N 0.925 121.223 120.300 -0.004 0.000 2.556 45 Y HA 0.041 4.591 4.550 -0.000 0.000 0.290 45 Y C 0.957 176.880 175.900 0.039 0.000 1.149 45 Y CA 0.340 58.466 58.100 0.043 0.000 1.329 45 Y CB -0.888 37.637 38.460 0.108 0.000 0.975 45 Y HN -0.068 nan 8.280 nan 0.000 0.561 46 A N 2.274 125.181 122.820 0.144 0.000 2.440 46 A HA 0.524 4.844 4.320 -0.000 0.000 0.251 46 A C 0.292 177.910 177.584 0.056 0.000 1.089 46 A CA -0.575 51.517 52.037 0.091 0.000 0.779 46 A CB 0.142 19.177 19.000 0.058 0.000 1.022 46 A HN 0.276 nan 8.150 nan 0.000 0.492 47 R N 2.396 122.928 120.500 0.054 0.000 2.514 47 R HA 0.384 4.724 4.340 -0.000 0.000 0.296 47 R C -1.080 175.237 176.300 0.028 0.000 1.012 47 R CA -0.598 55.523 56.100 0.035 0.000 0.897 47 R CB 0.363 30.686 30.300 0.039 0.000 1.184 47 R HN 0.771 nan 8.270 nan 0.000 0.440 48 D N 1.789 122.200 120.400 0.018 0.000 2.746 48 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 48 D C 0.760 177.069 176.300 0.014 0.000 1.129 48 D CA 2.141 56.150 54.000 0.013 0.000 0.691 48 D CB -0.779 40.027 40.800 0.011 0.000 1.077 48 D HN 1.122 nan 8.370 nan 0.000 0.432 49 G N -0.753 108.057 108.800 0.016 0.000 2.241 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 49 G C 0.253 175.167 174.900 0.023 0.000 0.998 49 G CA 0.812 45.922 45.100 0.016 0.000 0.621 49 G HN 0.527 nan 8.290 nan 0.000 0.519 50 Q N -0.334 119.484 119.800 0.030 0.000 2.495 50 Q HA 0.843 5.183 4.340 -0.000 0.000 0.283 50 Q C -0.626 175.410 176.000 0.060 0.000 1.097 50 Q CA -0.924 54.904 55.803 0.041 0.000 0.836 50 Q CB 2.856 31.616 28.738 0.036 0.000 1.426 50 Q HN 0.649 nan 8.270 nan 0.000 0.459 51 I N -0.167 120.449 120.570 0.077 0.000 2.827 51 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 51 I C -1.703 174.486 176.117 0.119 0.000 1.235 51 I CA -1.071 60.292 61.300 0.105 0.000 1.021 51 I CB 2.429 40.493 38.000 0.107 0.000 1.259 51 I HN 0.407 nan 8.210 nan 0.000 0.427 52 V N 7.352 127.345 119.914 0.131 0.000 2.357 52 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 52 V C -0.315 175.812 176.094 0.055 0.000 1.018 52 V CA -0.509 61.862 62.300 0.119 0.000 0.841 52 V CB 1.165 33.078 31.823 0.150 0.000 0.991 52 V HN 0.451 nan 8.190 nan 0.000 0.437 53 L N 4.139 125.380 121.223 0.029 0.000 2.322 53 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 53 L C 0.006 176.723 176.870 -0.256 0.000 1.014 53 L CA -0.568 54.262 54.840 -0.016 0.000 0.815 53 L CB 1.765 43.936 42.059 0.187 0.000 1.247 53 L HN 0.673 nan 8.230 nan 0.000 0.421 54 N N 4.460 122.921 118.700 -0.399 0.000 2.437 54 N HA 0.243 4.983 4.740 -0.000 0.000 0.243 54 N C 0.175 175.516 175.510 -0.280 0.000 1.041 54 N CA -0.493 52.247 53.050 -0.518 0.000 0.940 54 N CB 0.713 38.867 38.487 -0.555 0.000 1.133 54 N HN 0.634 nan 8.380 nan 0.000 0.506 55 I N 0.303 120.735 120.570 -0.229 0.000 3.884 55 I HA 0.456 4.626 4.170 -0.000 0.000 0.330 55 I C 0.528 176.615 176.117 -0.050 0.000 1.451 55 I CA -0.883 60.235 61.300 -0.303 0.000 1.165 55 I CB -0.176 37.533 38.000 -0.486 0.000 1.097 55 I HN 0.326 nan 8.210 nan 0.000 0.404 56 A N 3.179 126.016 122.820 0.027 0.000 2.462 56 A HA 0.300 4.620 4.320 -0.000 0.000 0.243 56 A C -0.719 176.889 177.584 0.040 0.000 1.076 56 A CA -0.913 51.170 52.037 0.076 0.000 0.773 56 A CB -0.227 18.787 19.000 0.024 0.000 1.010 56 A HN 0.240 nan 8.150 nan 0.000 0.493 57 P HA -0.338 nan 4.420 nan 0.000 0.219 57 P C 1.349 178.657 177.300 0.012 0.000 1.158 57 P CA 2.216 65.344 63.100 0.047 0.000 0.895 57 P CB -0.137 31.584 31.700 0.036 0.000 0.792 58 R N 0.563 121.061 120.500 -0.003 0.000 2.120 58 R HA 0.014 4.353 4.340 -0.000 0.000 0.234 58 R C 1.779 178.068 176.300 -0.018 0.000 1.123 58 R CA 1.726 57.820 56.100 -0.010 0.000 0.975 58 R CB -1.020 29.270 30.300 -0.016 0.000 0.866 58 R HN 0.092 nan 8.270 nan 0.000 0.446 59 A N 1.403 124.205 122.820 -0.030 0.000 2.532 59 A HA 0.391 4.711 4.320 -0.000 0.000 0.273 59 A C -0.147 177.416 177.584 -0.035 0.000 1.342 59 A CA -0.311 51.695 52.037 -0.051 0.000 0.929 59 A CB 0.457 19.408 19.000 -0.081 0.000 1.051 59 A HN 0.167 nan 8.150 nan 0.000 0.521 60 V N -1.263 118.651 119.914 -0.001 0.000 3.048 60 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 60 V C -0.352 175.785 176.094 0.071 0.000 1.214 60 V CA 0.141 62.476 62.300 0.059 0.000 0.984 60 V CB 2.212 34.022 31.823 -0.022 0.000 1.054 60 V HN 0.555 nan 8.190 nan 0.000 0.430 61 G N 2.171 111.041 108.800 0.118 0.000 2.495 61 G HA2 0.528 4.488 3.960 -0.000 0.000 0.318 61 G HA3 0.528 4.488 3.960 -0.000 0.000 0.318 61 G C -0.318 174.644 174.900 0.103 0.000 1.257 61 G CA -0.488 44.662 45.100 0.084 0.000 0.962 61 G HN 1.057 nan 8.290 nan 0.000 0.483 62 N N -0.193 118.549 118.700 0.070 0.000 2.714 62 N HA -0.144 4.596 4.740 -0.000 0.000 0.252 62 N C 0.167 175.730 175.510 0.088 0.000 1.014 62 N CA 0.332 53.421 53.050 0.064 0.000 0.735 62 N CB -0.566 37.952 38.487 0.051 0.000 0.924 62 N HN 0.487 nan 8.380 nan 0.000 0.540 63 L N 0.788 122.057 121.223 0.077 0.000 2.462 63 L HA 0.111 4.450 4.340 -0.000 0.000 0.272 63 L C 0.360 177.237 176.870 0.011 0.000 1.166 63 L CA 0.923 55.792 54.840 0.049 0.000 0.880 63 L CB 0.259 42.288 42.059 -0.049 0.000 1.142 63 L HN 0.194 nan 8.230 nan 0.000 0.473 64 E N 6.123 126.332 120.200 0.016 0.000 2.224 64 E HA 0.340 4.689 4.350 -0.000 0.000 0.265 64 E C -0.752 175.818 176.600 -0.049 0.000 0.878 64 E CA -0.544 55.850 56.400 -0.010 0.000 0.759 64 E CB 2.164 31.873 29.700 0.015 0.000 1.164 64 E HN 0.588 nan 8.360 nan 0.000 0.414 65 L N 2.738 123.911 121.223 -0.083 0.000 2.959 65 L HA 0.418 4.758 4.340 -0.000 0.000 0.236 65 L C 0.358 177.178 176.870 -0.084 0.000 1.296 65 L CA -0.448 54.330 54.840 -0.104 0.000 1.047 65 L CB 0.239 42.210 42.059 -0.147 0.000 1.395 65 L HN 0.545 nan 8.230 nan 0.000 0.492 66 A N 0.272 123.054 122.820 -0.063 0.000 2.346 66 A HA 0.154 4.474 4.320 -0.000 0.000 0.255 66 A C 0.931 178.457 177.584 -0.097 0.000 1.113 66 A CA 0.060 52.054 52.037 -0.072 0.000 0.798 66 A CB 0.318 19.294 19.000 -0.040 0.000 1.073 66 A HN 0.636 nan 8.150 nan 0.000 0.502 67 N N -0.738 117.896 118.700 -0.111 0.000 2.290 67 N HA -0.123 4.617 4.740 -0.000 0.000 0.179 67 N C 0.843 176.339 175.510 -0.023 0.000 1.016 67 N CA 0.985 53.967 53.050 -0.113 0.000 0.871 67 N CB 0.005 38.409 38.487 -0.139 0.000 0.987 67 N HN 0.825 nan 8.380 nan 0.000 0.431 68 D N 0.606 121.000 120.400 -0.010 0.000 2.194 68 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 68 D C 0.369 176.673 176.300 0.006 0.000 0.964 68 D CA 1.097 55.108 54.000 0.018 0.000 0.846 68 D CB 0.007 40.816 40.800 0.014 0.000 0.962 68 D HN 0.537 nan 8.370 nan 0.000 0.490 69 E N -1.680 118.515 120.200 -0.008 0.000 2.403 69 E HA 0.426 4.776 4.350 -0.000 0.000 0.280 69 E C -1.683 174.920 176.600 0.005 0.000 1.101 69 E CA -1.057 55.340 56.400 -0.006 0.000 0.856 69 E CB 1.227 30.925 29.700 -0.002 0.000 1.303 69 E HN -0.166 nan 8.360 nan 0.000 0.441 70 V N 1.193 121.126 119.914 0.032 0.000 2.427 70 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 70 V C -0.338 175.844 176.094 0.147 0.000 1.034 70 V CA -0.391 61.960 62.300 0.084 0.000 0.893 70 V CB 0.930 32.817 31.823 0.107 0.000 0.982 70 V HN 0.544 nan 8.190 nan 0.000 0.452 71 R N 5.187 125.794 120.500 0.179 0.000 2.574 71 R HA 0.780 5.120 4.340 -0.000 0.000 0.288 71 R C -1.238 175.213 176.300 0.253 0.000 1.004 71 R CA -0.458 55.715 56.100 0.122 0.000 0.895 71 R CB 2.207 32.525 30.300 0.030 0.000 1.191 71 R HN 0.720 nan 8.270 nan 0.000 0.444 72 F N -1.362 118.580 119.950 -0.013 0.000 2.858 72 F HA 0.515 5.042 4.527 0.000 0.000 0.319 72 F C -1.675 174.133 175.800 0.012 0.000 1.166 72 F CA -1.354 56.640 58.000 -0.009 0.000 0.899 72 F CB 1.396 40.381 39.000 -0.024 0.000 1.332 72 F HN 0.148 nan 8.300 nan 0.000 0.461 73 N N 1.048 119.833 118.700 0.142 0.000 2.362 73 N HA 0.803 5.543 4.740 -0.000 0.000 0.298 73 N C -1.066 174.538 175.510 0.156 0.000 1.048 73 N CA -0.370 52.711 53.050 0.052 0.000 0.858 73 N CB 2.044 40.557 38.487 0.042 0.000 1.218 73 N HN 1.061 nan 8.380 nan 0.000 0.488 74 A N 1.526 124.395 122.820 0.082 0.000 2.567 74 A HA 0.738 5.058 4.320 -0.000 0.000 0.289 74 A C -0.995 176.528 177.584 -0.102 0.000 1.177 74 A CA -0.746 51.277 52.037 -0.024 0.000 0.694 74 A CB 1.620 20.553 19.000 -0.110 0.000 1.292 74 A HN 0.571 nan 8.150 nan 0.000 0.425 75 R N -0.561 119.767 120.500 -0.287 0.000 2.589 75 R HA 0.674 5.014 4.340 -0.000 0.000 0.293 75 R C -2.023 173.999 176.300 -0.462 0.000 0.963 75 R CA -0.196 55.792 56.100 -0.187 0.000 0.905 75 R CB 1.409 31.645 30.300 -0.107 0.000 1.144 75 R HN 0.474 nan 8.270 nan 0.000 0.459 76 F N 0.149 120.033 119.950 -0.111 0.000 2.539 76 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 76 F C 0.967 176.800 175.800 0.054 0.000 1.148 76 F CA -0.545 57.335 58.000 -0.199 0.000 0.940 76 F CB 2.322 40.980 39.000 -0.569 0.000 1.194 76 F HN 0.867 nan 8.300 nan 0.000 0.438 77 G N 1.561 110.533 108.800 0.287 0.000 2.198 77 G HA2 0.063 4.023 3.960 -0.000 0.000 0.260 77 G HA3 0.063 4.023 3.960 -0.000 0.000 0.260 77 G C 1.072 176.053 174.900 0.135 0.000 1.025 77 G CA 0.479 45.728 45.100 0.249 0.000 0.769 77 G HN 1.940 nan 8.290 nan 0.000 0.507 78 G N -2.145 106.704 108.800 0.081 0.000 2.176 78 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.253 78 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.253 78 G C 0.206 175.134 174.900 0.047 0.000 0.979 78 G CA 0.583 45.710 45.100 0.046 0.000 0.641 78 G HN 1.384 nan 8.290 nan 0.000 0.530 79 I N 1.179 121.795 120.570 0.076 0.000 2.530 79 I HA 0.483 4.652 4.170 -0.000 0.000 0.297 79 I C -2.322 173.845 176.117 0.083 0.000 1.011 79 I CA -2.788 58.556 61.300 0.074 0.000 1.107 79 I CB 2.246 40.299 38.000 0.088 0.000 1.285 79 I HN -0.212 nan 8.210 nan 0.000 0.436 80 P HA 0.299 nan 4.420 nan 0.000 0.271 80 P C -1.024 176.317 177.300 0.068 0.000 1.226 80 P CA -0.157 62.974 63.100 0.051 0.000 0.765 80 P CB 0.502 32.219 31.700 0.028 0.000 0.835 81 R N 1.863 122.419 120.500 0.093 0.000 2.740 81 R HA 0.384 4.724 4.340 -0.000 0.000 0.273 81 R C -0.773 175.525 176.300 -0.003 0.000 0.998 81 R CA -0.852 55.280 56.100 0.052 0.000 0.900 81 R CB 2.183 32.527 30.300 0.074 0.000 1.223 81 R HN 0.434 nan 8.270 nan 0.000 0.466 82 Q N 1.781 121.535 119.800 -0.077 0.000 2.256 82 Q HA 0.532 4.872 4.340 -0.000 0.000 0.257 82 Q C -1.154 174.707 176.000 -0.232 0.000 0.936 82 Q CA -0.693 55.029 55.803 -0.136 0.000 0.903 82 Q CB 1.897 30.578 28.738 -0.095 0.000 1.263 82 Q HN 0.345 nan 8.270 nan 0.000 0.440 83 V N 1.409 121.091 119.914 -0.388 0.000 2.919 83 V HA 0.644 4.764 4.120 -0.000 0.000 0.316 83 V C -0.606 175.301 176.094 -0.311 0.000 1.077 83 V CA -0.737 61.285 62.300 -0.463 0.000 0.977 83 V CB 2.221 33.501 31.823 -0.906 0.000 1.039 83 V HN 0.740 nan 8.190 nan 0.000 0.441 84 S N 0.993 116.577 115.700 -0.194 0.000 2.668 84 S HA 0.666 5.136 4.470 -0.000 0.000 0.277 84 S C -1.158 173.418 174.600 -0.040 0.000 1.170 84 S CA -0.420 57.728 58.200 -0.086 0.000 0.994 84 S CB 1.768 64.927 63.200 -0.069 0.000 1.051 84 S HN 0.508 nan 8.310 nan 0.000 0.484 85 V N 5.060 124.982 119.914 0.013 0.000 2.462 85 V HA 0.380 4.500 4.120 -0.000 0.000 0.288 85 V C -2.666 173.432 176.094 0.007 0.000 1.020 85 V CA -2.095 60.221 62.300 0.027 0.000 0.857 85 V CB 1.573 33.449 31.823 0.088 0.000 1.013 85 V HN 0.564 nan 8.190 nan 0.000 0.431 86 P HA 0.057 nan 4.420 nan 0.000 0.262 86 P C 1.087 178.338 177.300 -0.082 0.000 1.199 86 P CA 0.000 63.078 63.100 -0.037 0.000 0.763 86 P CB 0.578 32.256 31.700 -0.037 0.000 0.790 87 L N 3.145 124.310 121.223 -0.097 0.000 2.357 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 87 L C 1.756 178.378 176.870 -0.414 0.000 1.123 87 L CA 2.060 56.795 54.840 -0.174 0.000 0.782 87 L CB -1.354 40.641 42.059 -0.106 0.000 0.910 87 L HN 0.381 nan 8.230 nan 0.000 0.442 88 A N -1.579 120.958 122.820 -0.473 0.000 2.178 88 A HA 0.262 4.582 4.320 -0.000 0.000 0.211 88 A C 2.133 179.541 177.584 -0.292 0.000 1.157 88 A CA 0.815 52.444 52.037 -0.681 0.000 0.780 88 A CB -0.157 18.543 19.000 -0.500 0.000 0.828 88 A HN 0.339 nan 8.150 nan 0.000 0.476 89 A N -0.551 122.173 122.820 -0.160 0.000 2.275 89 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 89 A C 0.531 178.103 177.584 -0.019 0.000 1.201 89 A CA 0.107 52.105 52.037 -0.064 0.000 0.843 89 A CB -0.106 18.875 19.000 -0.033 0.000 0.873 89 A HN 0.185 nan 8.150 nan 0.000 0.492 90 V N 2.184 122.082 119.914 -0.026 0.000 2.387 90 V HA 0.045 4.165 4.120 -0.000 0.000 0.260 90 V C 1.074 177.266 176.094 0.163 0.000 1.054 90 V CA -0.167 62.181 62.300 0.080 0.000 0.967 90 V CB 0.665 32.547 31.823 0.099 0.000 1.036 90 V HN 0.359 nan 8.190 nan 0.000 0.481 91 L N 4.259 125.565 121.223 0.137 0.000 2.209 91 L HA 0.441 4.781 4.340 -0.000 0.000 0.207 91 L C 0.980 177.897 176.870 0.079 0.000 1.094 91 L CA 1.226 56.136 54.840 0.117 0.000 0.790 91 L CB -1.155 40.932 42.059 0.047 0.000 0.932 91 L HN 0.803 nan 8.230 nan 0.000 0.447 92 A N -1.170 121.664 122.820 0.024 0.000 2.511 92 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 92 A C -1.601 175.900 177.584 -0.138 0.000 1.098 92 A CA -0.378 51.495 52.037 -0.273 0.000 0.643 92 A CB 1.305 20.171 19.000 -0.225 0.000 1.302 92 A HN -0.061 nan 8.150 nan 0.000 0.446 93 I N 0.817 121.233 120.570 -0.257 0.000 2.571 93 I HA 0.640 4.810 4.170 -0.000 0.000 0.286 93 I C -1.688 174.453 176.117 0.040 0.000 1.134 93 I CA -0.587 60.706 61.300 -0.012 0.000 1.052 93 I CB 1.313 39.314 38.000 0.001 0.000 1.237 93 I HN 0.926 nan 8.210 nan 0.000 0.435 94 Y N 5.448 125.710 120.300 -0.063 0.000 2.634 94 Y HA 0.902 5.452 4.550 -0.000 0.000 0.340 94 Y C -0.752 175.124 175.900 -0.040 0.000 1.058 94 Y CA -1.320 56.744 58.100 -0.059 0.000 1.081 94 Y CB 1.364 39.782 38.460 -0.070 0.000 1.295 94 Y HN 0.512 nan 8.280 nan 0.000 0.487 95 A N 2.910 125.682 122.820 -0.081 0.000 2.260 95 A HA 0.330 4.649 4.320 -0.000 0.000 0.312 95 A C 1.294 178.696 177.584 -0.303 0.000 1.321 95 A CA -0.761 51.141 52.037 -0.226 0.000 0.928 95 A CB 0.599 19.523 19.000 -0.127 0.000 1.158 95 A HN 0.896 nan 8.150 nan 0.000 0.542 96 R N 1.974 122.094 120.500 -0.633 0.000 2.140 96 R HA -0.192 4.148 4.340 -0.000 0.000 0.250 96 R C 1.208 177.376 176.300 -0.220 0.000 1.150 96 R CA 2.294 58.032 56.100 -0.603 0.000 0.966 96 R CB 0.052 29.823 30.300 -0.883 0.000 0.869 96 R HN 0.897 nan 8.270 nan 0.000 0.445 97 E N -0.030 120.062 120.200 -0.180 0.000 2.489 97 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 97 E C 0.259 176.829 176.600 -0.051 0.000 1.057 97 E CA 0.577 56.920 56.400 -0.094 0.000 0.866 97 E CB -0.029 29.616 29.700 -0.093 0.000 0.916 97 E HN 0.542 nan 8.360 nan 0.000 0.500 98 N N -0.925 117.754 118.700 -0.035 0.000 2.036 98 N HA 0.060 4.800 4.740 -0.000 0.000 0.224 98 N C 1.088 176.620 175.510 0.038 0.000 1.381 98 N CA 0.440 53.489 53.050 -0.002 0.000 0.746 98 N CB 0.059 38.536 38.487 -0.017 0.000 1.213 98 N HN 0.132 nan 8.380 nan 0.000 0.524 99 G N 0.542 109.392 108.800 0.083 0.000 2.304 99 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.252 99 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.252 99 G C 0.564 175.540 174.900 0.128 0.000 1.014 99 G CA 0.645 45.816 45.100 0.119 0.000 0.619 99 G HN 1.138 nan 8.290 nan 0.000 0.525 100 A N 0.277 123.164 122.820 0.112 0.000 2.603 100 A HA 0.584 4.904 4.320 -0.000 0.000 0.235 100 A C 1.692 179.408 177.584 0.220 0.000 1.035 100 A CA 2.435 54.586 52.037 0.189 0.000 0.755 100 A CB -0.141 18.927 19.000 0.114 0.000 0.954 100 A HN 2.643 nan 8.150 nan 0.000 0.511 101 G N -0.532 108.440 108.800 0.287 0.000 2.240 101 G HA2 0.496 4.456 3.960 -0.000 0.000 0.199 101 G HA3 0.496 4.456 3.960 -0.000 0.000 0.199 101 G C -0.193 174.437 174.900 -0.449 0.000 1.342 101 G CA 0.496 45.592 45.100 -0.007 0.000 1.145 101 G HN 2.293 nan 8.290 nan 0.000 0.477 102 T N -0.993 113.151 114.554 -0.683 0.000 2.957 102 T HA 0.563 4.913 4.350 -0.000 0.000 0.336 102 T C -1.336 172.961 174.700 -0.672 0.000 1.462 102 T CA 0.190 61.886 62.100 -0.674 0.000 1.073 102 T CB 1.524 69.850 68.868 -0.902 0.000 1.319 102 T HN 1.178 nan 8.240 nan 0.000 0.485 103 M N 4.560 123.909 119.600 -0.418 0.000 2.080 103 M HA 0.612 5.092 4.480 -0.000 0.000 0.350 103 M C -1.193 174.963 176.300 -0.240 0.000 1.173 103 M CA -0.446 54.659 55.300 -0.326 0.000 1.052 103 M CB -0.043 32.459 32.600 -0.162 0.000 1.577 103 M HN 0.499 nan 8.290 nan 0.000 0.455 104 F N 2.917 122.856 119.950 -0.017 0.000 2.506 104 F HA 0.245 4.772 4.527 -0.000 0.000 0.351 104 F C 0.981 176.803 175.800 0.038 0.000 1.136 104 F CA -0.088 57.926 58.000 0.023 0.000 1.298 104 F CB 0.321 39.347 39.000 0.043 0.000 1.145 104 F HN 0.459 nan 8.300 nan 0.000 0.593 105 E N 3.258 123.633 120.200 0.292 0.000 2.242 105 E HA 0.241 4.590 4.350 -0.000 0.000 0.275 105 E C -2.274 174.434 176.600 0.180 0.000 1.002 105 E CA -1.895 54.611 56.400 0.178 0.000 0.841 105 E CB 0.870 30.651 29.700 0.136 0.000 1.109 105 E HN 0.256 nan 8.360 nan 0.000 0.394 106 P HA 0.047 nan 4.420 nan 0.000 0.263 106 P C -0.709 176.675 177.300 0.139 0.000 1.195 106 P CA 0.412 63.602 63.100 0.150 0.000 0.762 106 P CB 0.749 32.511 31.700 0.103 0.000 0.799 107 E N 1.281 121.595 120.200 0.190 0.000 2.207 107 E HA 0.423 4.773 4.350 -0.000 0.000 0.270 107 E C 1.077 177.662 176.600 -0.024 0.000 0.927 107 E CA -0.854 55.571 56.400 0.042 0.000 0.799 107 E CB 1.709 31.360 29.700 -0.081 0.000 1.172 107 E HN 0.372 nan 8.360 nan 0.000 0.404 108 A N 2.426 125.206 122.820 -0.067 0.000 1.892 108 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 108 A C 2.098 179.623 177.584 -0.098 0.000 1.188 108 A CA 2.302 54.303 52.037 -0.059 0.000 0.631 108 A CB -0.898 18.067 19.000 -0.058 0.000 0.822 108 A HN 0.692 nan 8.150 nan 0.000 0.447 109 A N -2.020 120.659 122.820 -0.235 0.000 2.131 109 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 109 A C 1.751 179.230 177.584 -0.175 0.000 1.158 109 A CA 1.368 53.242 52.037 -0.271 0.000 0.665 109 A CB -0.754 17.988 19.000 -0.430 0.000 0.795 109 A HN 0.739 nan 8.150 nan 0.000 0.460 110 Y N -0.699 119.607 120.300 0.011 0.000 2.458 110 Y HA 0.190 4.740 4.550 -0.000 0.000 0.256 110 Y C -0.087 175.822 175.900 0.014 0.000 1.159 110 Y CA -0.574 57.533 58.100 0.012 0.000 1.261 110 Y CB 0.451 38.919 38.460 0.014 0.000 1.119 110 Y HN 0.229 nan 8.280 nan 0.000 0.524 111 D N 0.000 120.472 120.400 0.119 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 54.045 54.000 0.076 0.000 0.868 111 D CB 0.000 40.844 40.800 0.073 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683