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 2f54_1_G DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYCTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.308 55.300 0.014 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 1.320 121.892 120.570 0.004 0.000 3.735 1 I HA 0.143 4.313 4.170 0.000 0.000 0.310 1 I C 0.049 176.203 176.117 0.061 0.000 1.270 1 I CA 0.559 61.848 61.300 -0.019 0.000 1.207 1 I CB 0.095 38.100 38.000 0.008 0.000 1.013 1 I HN 0.333 nan 8.210 nan 0.000 0.452 2 Q N 2.114 121.971 119.800 0.094 0.000 2.310 2 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 2 Q C -1.394 174.711 176.000 0.174 0.000 1.025 2 Q CA -0.797 55.114 55.803 0.181 0.000 0.772 2 Q CB 1.470 30.292 28.738 0.139 0.000 1.253 2 Q HN 0.319 nan 8.270 nan 0.000 0.450 3 R N 1.415 122.063 120.500 0.246 0.000 2.686 3 R HA 0.455 4.795 4.340 0.000 0.000 0.286 3 R C -0.928 175.479 176.300 0.179 0.000 0.969 3 R CA -0.485 55.724 56.100 0.181 0.000 0.898 3 R CB 2.188 32.580 30.300 0.154 0.000 1.183 3 R HN 0.466 nan 8.270 nan 0.000 0.456 4 T N 5.166 119.788 114.554 0.114 0.000 2.884 4 T HA 0.256 4.606 4.350 0.000 0.000 0.298 4 T C -2.120 172.603 174.700 0.039 0.000 0.998 4 T CA -0.953 61.181 62.100 0.055 0.000 1.124 4 T CB 0.670 69.571 68.868 0.055 0.000 0.931 4 T HN 0.351 nan 8.240 nan 0.000 0.531 5 P HA 0.235 nan 4.420 nan 0.000 0.272 5 P C -0.637 176.683 177.300 0.034 0.000 1.223 5 P CA -0.427 62.691 63.100 0.030 0.000 0.784 5 P CB 0.830 32.400 31.700 -0.217 0.000 0.923 6 K N 2.014 122.462 120.400 0.079 0.000 2.123 6 K HA 0.649 4.969 4.320 0.000 0.000 0.259 6 K C -0.148 176.487 176.600 0.057 0.000 0.960 6 K CA -0.702 55.624 56.287 0.066 0.000 0.872 6 K CB 1.055 33.606 32.500 0.084 0.000 1.079 6 K HN 0.431 nan 8.250 nan 0.000 0.440 7 I N 2.119 122.732 120.570 0.071 0.000 2.569 7 I HA 0.191 4.361 4.170 0.000 0.000 0.290 7 I C -0.968 175.241 176.117 0.153 0.000 1.088 7 I CA -0.859 60.494 61.300 0.089 0.000 1.047 7 I CB 2.082 40.108 38.000 0.044 0.000 1.237 7 I HN 0.586 nan 8.210 nan 0.000 0.421 8 Q N 5.356 125.304 119.800 0.246 0.000 2.289 8 Q HA 0.726 5.066 4.340 0.000 0.000 0.270 8 Q C -1.844 174.416 176.000 0.433 0.000 1.038 8 Q CA -0.867 55.124 55.803 0.313 0.000 0.812 8 Q CB 3.303 32.210 28.738 0.281 0.000 1.300 8 Q HN 0.460 nan 8.270 nan 0.000 0.427 9 V N 4.538 124.684 119.914 0.387 0.000 2.495 9 V HA 0.831 4.951 4.120 0.000 0.000 0.298 9 V C -1.761 174.654 176.094 0.535 0.000 1.031 9 V CA -0.236 62.248 62.300 0.306 0.000 0.871 9 V CB 1.107 33.045 31.823 0.192 0.000 0.988 9 V HN 0.844 nan 8.190 nan 0.000 0.432 10 Y N 2.306 122.740 120.300 0.223 0.000 2.788 10 Y HA 0.788 5.338 4.550 0.000 0.000 0.335 10 Y C -0.507 175.463 175.900 0.117 0.000 1.287 10 Y CA -0.666 57.638 58.100 0.340 0.000 1.068 10 Y CB 0.704 39.305 38.460 0.234 0.000 1.340 10 Y HN 0.693 nan 8.280 nan 0.000 0.449 11 S N 0.657 116.592 115.700 0.391 0.000 2.651 11 S HA 0.489 4.959 4.470 0.000 0.000 0.291 11 S C 0.679 175.426 174.600 0.245 0.000 1.141 11 S CA -0.483 57.842 58.200 0.208 0.000 1.027 11 S CB 2.304 65.744 63.200 0.400 0.000 1.043 11 S HN 1.024 nan 8.310 nan 0.000 0.530 12 R N 0.725 121.299 120.500 0.123 0.000 2.064 12 R HA -0.037 4.303 4.340 0.000 0.000 0.228 12 R C 0.262 176.515 176.300 -0.077 0.000 1.144 12 R CA 1.138 57.220 56.100 -0.030 0.000 0.932 12 R CB -0.412 29.770 30.300 -0.196 0.000 0.833 12 R HN 0.798 nan 8.270 nan 0.000 0.429 13 H N 0.113 119.299 119.070 0.192 0.000 2.508 13 H HA 0.294 4.850 4.556 0.000 0.000 0.344 13 H C -2.179 173.248 175.328 0.166 0.000 1.192 13 H CA -2.602 53.535 56.048 0.149 0.000 1.290 13 H CB 0.669 30.503 29.762 0.120 0.000 1.571 13 H HN 0.153 nan 8.280 nan 0.000 0.555 14 P HA -0.010 nan 4.420 nan 0.000 0.262 14 P C -0.634 176.787 177.300 0.201 0.000 1.182 14 P CA 0.110 63.332 63.100 0.203 0.000 0.761 14 P CB 0.263 32.048 31.700 0.141 0.000 0.795 15 A N 4.046 127.010 122.820 0.240 0.000 2.444 15 A HA 0.149 4.469 4.320 0.000 0.000 0.273 15 A C 0.217 177.884 177.584 0.138 0.000 1.136 15 A CA 0.004 52.182 52.037 0.235 0.000 0.799 15 A CB -0.254 19.012 19.000 0.442 0.000 1.081 15 A HN 0.503 nan 8.150 nan 0.000 0.509 16 E N 2.904 123.147 120.200 0.072 0.000 2.165 16 E HA 0.160 4.510 4.350 0.000 0.000 0.266 16 E C -0.844 175.760 176.600 0.008 0.000 0.889 16 E CA -1.027 55.395 56.400 0.037 0.000 0.756 16 E CB 1.194 30.904 29.700 0.017 0.000 1.131 16 E HN 0.685 nan 8.360 nan 0.000 0.411 17 N N 0.981 119.696 118.700 0.024 0.000 2.356 17 N HA -0.017 4.723 4.740 0.000 0.000 0.252 17 N C 1.043 176.543 175.510 -0.018 0.000 1.241 17 N CA 1.288 54.347 53.050 0.014 0.000 0.861 17 N CB 0.726 39.234 38.487 0.034 0.000 1.075 17 N HN 0.904 nan 8.380 nan 0.000 0.461 18 G N 0.866 109.642 108.800 -0.039 0.000 2.153 18 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 18 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 18 G C 0.135 174.992 174.900 -0.072 0.000 0.994 18 G CA 0.412 45.483 45.100 -0.048 0.000 0.698 18 G HN 0.603 nan 8.290 nan 0.000 0.521 19 K N 0.602 120.940 120.400 -0.103 0.000 2.502 19 K HA 0.522 4.842 4.320 0.000 0.000 0.254 19 K C 0.526 177.027 176.600 -0.166 0.000 0.947 19 K CA -0.219 56.006 56.287 -0.104 0.000 0.834 19 K CB 1.330 33.788 32.500 -0.069 0.000 1.112 19 K HN 0.186 nan 8.250 nan 0.000 0.427 20 S N 2.702 118.305 115.700 -0.161 0.000 2.554 20 S HA -0.038 4.432 4.470 0.000 0.000 0.290 20 S C -0.168 174.316 174.600 -0.194 0.000 1.309 20 S CA 0.595 58.668 58.200 -0.213 0.000 1.047 20 S CB 0.135 63.232 63.200 -0.171 0.000 0.828 20 S HN 0.864 nan 8.310 nan 0.000 0.509 21 N N 0.931 119.478 118.700 -0.255 0.000 3.449 21 N HA 0.488 5.228 4.740 0.000 0.000 0.312 21 N C -2.046 173.414 175.510 -0.084 0.000 1.557 21 N CA -0.767 52.256 53.050 -0.046 0.000 0.864 21 N CB 0.543 38.977 38.487 -0.088 0.000 1.799 21 N HN 0.492 nan 8.380 nan 0.000 0.554 22 F N 1.318 121.401 119.950 0.222 0.000 2.529 22 F HA 0.482 5.009 4.527 0.000 0.000 0.320 22 F C -0.693 175.059 175.800 -0.079 0.000 1.118 22 F CA -0.637 57.422 58.000 0.098 0.000 0.915 22 F CB 1.675 40.669 39.000 -0.010 0.000 1.161 22 F HN 0.228 nan 8.300 nan 0.000 0.445 23 L N 4.586 125.617 121.223 -0.320 0.000 2.264 23 L HA 0.457 4.797 4.340 0.000 0.000 0.289 23 L C -0.806 175.784 176.870 -0.467 0.000 1.044 23 L CA -0.167 54.143 54.840 -0.883 0.000 0.807 23 L CB 0.449 41.593 42.059 -1.525 0.000 1.192 23 L HN 0.564 nan 8.230 nan 0.000 0.425 24 N N 3.716 122.090 118.700 -0.542 0.000 2.405 24 N HA 0.508 5.248 4.740 0.000 0.000 0.299 24 N C -1.566 173.669 175.510 -0.458 0.000 1.075 24 N CA -0.679 52.062 53.050 -0.516 0.000 0.884 24 N CB 1.649 39.611 38.487 -0.874 0.000 1.194 24 N HN 0.600 nan 8.380 nan 0.000 0.491 25 c N 3.569 122.089 118.600 -0.133 0.000 2.344 25 c HA 0.390 4.960 4.570 0.000 0.000 0.326 25 c C -1.223 173.018 174.090 0.252 0.000 1.201 25 c CA -0.626 55.724 56.329 0.034 0.000 1.410 25 c CB -1.100 41.413 42.510 0.006 0.000 2.070 25 c HN 0.751 nan 8.230 nan 0.000 0.445 26 Y N 6.635 127.054 120.300 0.198 0.000 2.369 26 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 26 Y C -0.030 176.014 175.900 0.241 0.000 0.961 26 Y CA -0.546 57.719 58.100 0.274 0.000 1.186 26 Y CB 1.210 39.892 38.460 0.370 0.000 1.139 26 Y HN 0.662 nan 8.280 nan 0.000 0.494 27 V N 2.770 122.616 119.914 -0.113 0.000 2.398 27 V HA 0.800 4.920 4.120 0.000 0.000 0.286 27 V C -0.207 175.870 176.094 -0.027 0.000 1.026 27 V CA -0.438 61.829 62.300 -0.054 0.000 0.868 27 V CB 1.016 32.814 31.823 -0.043 0.000 0.982 27 V HN 0.744 nan 8.190 nan 0.000 0.443 28 S N 2.397 118.133 115.700 0.059 0.000 2.745 28 S HA 0.821 5.291 4.470 0.000 0.000 0.306 28 S C 0.944 175.677 174.600 0.221 0.000 1.137 28 S CA 0.003 58.270 58.200 0.111 0.000 0.900 28 S CB 1.449 64.659 63.200 0.017 0.000 1.176 28 S HN 2.161 nan 8.310 nan 0.000 0.520 29 G N 1.193 110.064 108.800 0.119 0.000 2.449 29 G HA2 -0.239 3.721 3.960 0.000 0.000 0.304 29 G HA3 -0.239 3.721 3.960 0.000 0.000 0.304 29 G C -0.173 174.809 174.900 0.137 0.000 0.962 29 G CA 1.325 46.478 45.100 0.089 0.000 0.943 29 G HN 0.721 nan 8.290 nan 0.000 0.514 30 F N -1.863 118.154 119.950 0.112 0.000 2.523 30 F HA 0.899 5.426 4.527 0.000 0.000 0.329 30 F C -0.139 175.858 175.800 0.329 0.000 1.061 30 F CA -1.937 56.103 58.000 0.066 0.000 0.967 30 F CB 1.624 40.501 39.000 -0.204 0.000 1.218 30 F HN 0.197 nan 8.300 nan 0.000 0.480 31 H N 1.177 120.519 119.070 0.454 0.000 3.140 31 H HA 0.358 4.914 4.556 0.000 0.000 0.336 31 H C -2.966 172.665 175.328 0.504 0.000 1.142 31 H CA -1.446 54.894 56.048 0.487 0.000 1.308 31 H CB 2.613 32.525 29.762 0.249 0.000 1.970 31 H HN 0.502 nan 8.280 nan 0.000 0.521 32 P HA -0.010 nan 4.420 nan 0.000 0.275 32 P C 0.466 177.821 177.300 0.092 0.000 1.270 32 P CA -0.094 62.962 63.100 -0.073 0.000 0.791 32 P CB 0.981 32.653 31.700 -0.046 0.000 1.089 33 S N -1.327 114.180 115.700 -0.320 0.000 2.453 33 S HA -0.069 4.401 4.470 0.000 0.000 0.231 33 S C 0.225 174.809 174.600 -0.027 0.000 1.005 33 S CA 0.555 58.474 58.200 -0.469 0.000 0.949 33 S CB -1.098 61.449 63.200 -1.088 0.000 0.774 33 S HN 0.384 nan 8.310 nan 0.000 0.510 34 D N 1.509 121.875 120.400 -0.057 0.000 2.412 34 D HA 0.282 4.922 4.640 0.000 0.000 0.257 34 D C -0.394 175.899 176.300 -0.012 0.000 1.217 34 D CA 0.625 54.590 54.000 -0.058 0.000 0.897 34 D CB 0.273 41.009 40.800 -0.106 0.000 1.132 34 D HN 0.343 nan 8.370 nan 0.000 0.493 35 I N 1.107 121.650 120.570 -0.044 0.000 2.994 35 I HA 0.323 4.493 4.170 0.000 0.000 0.306 35 I C -1.235 174.798 176.117 -0.140 0.000 1.195 35 I CA -0.866 60.366 61.300 -0.113 0.000 1.001 35 I CB 2.216 39.974 38.000 -0.403 0.000 1.244 35 I HN 0.121 nan 8.210 nan 0.000 0.437 36 E N 5.031 125.123 120.200 -0.179 0.000 2.279 36 E HA 0.514 4.864 4.350 0.000 0.000 0.252 36 E C -2.037 174.394 176.600 -0.281 0.000 0.894 36 E CA -0.499 55.791 56.400 -0.184 0.000 0.785 36 E CB 1.841 31.469 29.700 -0.119 0.000 1.237 36 E HN 0.371 nan 8.360 nan 0.000 0.418 37 V N 3.964 123.609 119.914 -0.448 0.000 2.540 37 V HA 0.451 4.571 4.120 0.000 0.000 0.302 37 V C -0.875 174.947 176.094 -0.454 0.000 1.035 37 V CA -0.761 61.173 62.300 -0.610 0.000 0.873 37 V CB 1.992 33.018 31.823 -1.328 0.000 0.992 37 V HN 0.698 nan 8.190 nan 0.000 0.428 38 D N 3.371 123.609 120.400 -0.270 0.000 2.780 38 D HA 0.589 5.229 4.640 0.000 0.000 0.242 38 D C -0.782 175.457 176.300 -0.102 0.000 1.135 38 D CA -0.338 53.575 54.000 -0.145 0.000 0.859 38 D CB 2.194 42.941 40.800 -0.089 0.000 1.530 38 D HN 0.339 nan 8.370 nan 0.000 0.493 39 L N 2.285 123.473 121.223 -0.057 0.000 2.276 39 L HA 0.456 4.796 4.340 0.000 0.000 0.286 39 L C -0.833 176.036 176.870 -0.002 0.000 1.061 39 L CA -0.731 54.086 54.840 -0.039 0.000 0.807 39 L CB 0.405 42.435 42.059 -0.048 0.000 1.177 39 L HN 0.123 nan 8.230 nan 0.000 0.429 40 L N 4.125 125.358 121.223 0.017 0.000 2.330 40 L HA 0.543 4.883 4.340 0.000 0.000 0.271 40 L C -0.204 176.684 176.870 0.030 0.000 1.013 40 L CA -0.385 54.465 54.840 0.017 0.000 0.816 40 L CB 1.618 43.675 42.059 -0.003 0.000 1.287 40 L HN 0.430 nan 8.230 nan 0.000 0.435 41 K N 2.061 122.430 120.400 -0.051 0.000 2.507 41 K HA 0.346 4.666 4.320 0.000 0.000 0.252 41 K C -0.688 175.792 176.600 -0.200 0.000 0.943 41 K CA -0.491 55.640 56.287 -0.260 0.000 0.808 41 K CB 0.744 33.159 32.500 -0.142 0.000 1.142 41 K HN 0.606 nan 8.250 nan 0.000 0.426 42 N N 3.195 121.751 118.700 -0.240 0.000 2.699 42 N HA -0.237 4.503 4.740 0.000 0.000 0.256 42 N C 0.660 176.126 175.510 -0.074 0.000 0.993 42 N CA 1.601 54.574 53.050 -0.129 0.000 0.759 42 N CB -1.188 37.234 38.487 -0.110 0.000 0.906 42 N HN 1.128 nan 8.380 nan 0.000 0.541 43 G N -1.261 107.503 108.800 -0.059 0.000 2.377 43 G HA2 -0.376 3.584 3.960 0.000 0.000 0.250 43 G HA3 -0.376 3.584 3.960 0.000 0.000 0.250 43 G C 0.048 174.931 174.900 -0.029 0.000 1.039 43 G CA 0.815 45.895 45.100 -0.033 0.000 0.625 43 G HN 0.505 nan 8.290 nan 0.000 0.526 44 E N 0.801 120.981 120.200 -0.034 0.000 2.390 44 E HA 0.321 4.671 4.350 0.000 0.000 0.261 44 E C 0.645 177.237 176.600 -0.013 0.000 1.076 44 E CA -0.486 55.902 56.400 -0.021 0.000 0.905 44 E CB 0.706 30.395 29.700 -0.019 0.000 0.984 44 E HN 0.445 nan 8.360 nan 0.000 0.427 45 R N 3.242 123.738 120.500 -0.007 0.000 2.202 45 R HA 0.212 4.552 4.340 0.000 0.000 0.334 45 R C -0.340 175.966 176.300 0.010 0.000 1.036 45 R CA -0.458 55.641 56.100 -0.003 0.000 0.878 45 R CB -0.123 30.172 30.300 -0.009 0.000 1.067 45 R HN 0.508 nan 8.270 nan 0.000 0.457 46 I N 5.852 126.434 120.570 0.019 0.000 2.494 46 I HA -0.083 4.087 4.170 0.000 0.000 0.289 46 I C 1.465 177.600 176.117 0.031 0.000 1.106 46 I CA 0.176 61.496 61.300 0.033 0.000 1.369 46 I CB 0.796 38.822 38.000 0.045 0.000 1.410 46 I HN 0.639 nan 8.210 nan 0.000 0.523 47 E N 4.816 125.034 120.200 0.030 0.000 2.013 47 E HA -0.219 4.131 4.350 0.000 0.000 0.202 47 E C 0.875 177.500 176.600 0.041 0.000 1.018 47 E CA 1.323 57.741 56.400 0.030 0.000 0.834 47 E CB 0.018 29.734 29.700 0.026 0.000 0.770 47 E HN 0.449 nan 8.360 nan 0.000 0.459 48 K N 1.472 121.897 120.400 0.042 0.000 2.292 48 K HA 0.214 4.534 4.320 0.000 0.000 0.290 48 K C -1.474 175.166 176.600 0.066 0.000 1.083 48 K CA -0.161 56.156 56.287 0.050 0.000 0.918 48 K CB 0.583 33.108 32.500 0.042 0.000 1.089 48 K HN -0.121 nan 8.250 nan 0.000 0.473 49 V N 3.528 123.495 119.914 0.088 0.000 2.925 49 V HA 0.376 4.496 4.120 0.000 0.000 0.311 49 V C -0.619 175.559 176.094 0.140 0.000 1.104 49 V CA -0.928 61.447 62.300 0.123 0.000 0.954 49 V CB 2.163 34.085 31.823 0.164 0.000 1.022 49 V HN 0.797 nan 8.190 nan 0.000 0.427 50 E N 2.443 122.716 120.200 0.121 0.000 2.393 50 E HA 0.701 5.051 4.350 0.000 0.000 0.265 50 E C -1.579 175.025 176.600 0.007 0.000 0.941 50 E CA -0.824 55.608 56.400 0.053 0.000 0.801 50 E CB 2.709 32.403 29.700 -0.011 0.000 1.313 50 E HN 0.939 nan 8.360 nan 0.000 0.435 51 H N -1.908 117.027 119.070 -0.225 0.000 3.017 51 H HA 0.349 4.905 4.556 0.000 0.000 0.346 51 H C -0.841 174.362 175.328 -0.207 0.000 1.286 51 H CA -0.877 54.943 56.048 -0.380 0.000 1.120 51 H CB 0.773 29.963 29.762 -0.954 0.000 1.860 51 H HN 0.556 nan 8.280 nan 0.000 0.542 52 S N 0.711 116.369 115.700 -0.069 0.000 2.626 52 S HA 0.121 4.591 4.470 0.000 0.000 0.257 52 S C -0.219 174.378 174.600 -0.005 0.000 1.288 52 S CA -0.602 57.581 58.200 -0.027 0.000 0.980 52 S CB 0.448 63.701 63.200 0.088 0.000 0.975 52 S HN 0.572 nan 8.310 nan 0.000 0.577 53 D N 0.701 121.105 120.400 0.007 0.000 2.304 53 D HA 0.269 4.909 4.640 0.000 0.000 0.250 53 D C -0.120 176.212 176.300 0.054 0.000 1.107 53 D CA -0.462 53.550 54.000 0.020 0.000 0.885 53 D CB 0.603 41.403 40.800 -0.000 0.000 1.192 53 D HN 0.467 nan 8.370 nan 0.000 0.436 54 L N 2.041 123.304 121.223 0.067 0.000 2.615 54 L HA 0.097 4.437 4.340 0.000 0.000 0.271 54 L C 0.205 177.091 176.870 0.027 0.000 1.183 54 L CA 0.902 55.778 54.840 0.061 0.000 0.933 54 L CB -0.125 41.970 42.059 0.060 0.000 1.199 54 L HN 0.256 nan 8.230 nan 0.000 0.487 55 S N 4.239 119.841 115.700 -0.163 0.000 2.810 55 S HA 0.918 5.388 4.470 0.000 0.000 0.315 55 S C -1.066 173.290 174.600 -0.407 0.000 1.138 55 S CA -0.439 57.564 58.200 -0.328 0.000 0.889 55 S CB 0.990 63.921 63.200 -0.448 0.000 1.236 55 S HN 0.561 nan 8.310 nan 0.000 0.548 56 F N -0.838 118.858 119.950 -0.423 0.000 2.665 56 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 56 F C -0.424 175.336 175.800 -0.068 0.000 1.112 56 F CA -0.927 56.880 58.000 -0.321 0.000 0.972 56 F CB 0.692 39.479 39.000 -0.355 0.000 1.295 56 F HN 0.370 nan 8.300 nan 0.000 0.440 57 S N 1.339 117.185 115.700 0.244 0.000 2.634 57 S HA 0.182 4.652 4.470 0.000 0.000 0.261 57 S C 1.262 175.852 174.600 -0.016 0.000 1.271 57 S CA -0.315 57.968 58.200 0.139 0.000 0.985 57 S CB 0.977 64.255 63.200 0.131 0.000 0.968 57 S HN 0.868 nan 8.310 nan 0.000 0.568 58 K N 1.115 121.430 120.400 -0.141 0.000 2.152 58 K HA -0.172 4.148 4.320 0.000 0.000 0.206 58 K C 0.736 177.021 176.600 -0.524 0.000 1.048 58 K CA 1.839 57.923 56.287 -0.338 0.000 0.933 58 K CB -0.503 31.857 32.500 -0.233 0.000 0.721 58 K HN 0.640 nan 8.250 nan 0.000 0.447 59 D N -0.656 119.576 120.400 -0.281 0.000 2.352 59 D HA -0.171 4.469 4.640 0.000 0.000 0.232 59 D C -0.076 176.160 176.300 -0.107 0.000 1.055 59 D CA 0.255 54.130 54.000 -0.208 0.000 0.891 59 D CB -0.549 40.213 40.800 -0.063 0.000 0.897 59 D HN 0.639 nan 8.370 nan 0.000 0.529 60 W N -0.005 121.261 121.300 -0.056 0.000 1.440 60 W HA -0.284 4.376 4.660 -0.000 0.000 0.242 60 W C 0.454 176.714 176.519 -0.433 0.000 0.991 60 W CA 0.455 57.647 57.345 -0.256 0.000 0.407 60 W CB -2.282 26.978 29.460 -0.332 0.000 1.999 60 W HN 0.164 nan 8.180 nan 0.000 1.219 61 S N 0.858 116.505 115.700 -0.087 0.000 2.592 61 S HA 0.615 5.085 4.470 0.000 0.000 0.271 61 S C -0.241 174.154 174.600 -0.341 0.000 1.326 61 S CA -0.573 57.500 58.200 -0.212 0.000 1.024 61 S CB 0.863 64.035 63.200 -0.045 0.000 0.921 61 S HN 0.070 nan 8.310 nan 0.000 0.527 62 F N 0.914 120.652 119.950 -0.354 0.000 2.380 62 F HA 0.610 5.137 4.527 0.000 0.000 0.321 62 F C 0.107 175.627 175.800 -0.467 0.000 1.103 62 F CA -0.787 56.902 58.000 -0.518 0.000 1.067 62 F CB 0.790 39.294 39.000 -0.827 0.000 1.265 62 F HN 0.754 nan 8.300 nan 0.000 0.517 63 Y N -0.430 119.903 120.300 0.056 0.000 2.544 63 Y HA 0.832 5.382 4.550 0.000 0.000 0.342 63 Y C -2.144 173.888 175.900 0.219 0.000 1.062 63 Y CA -1.962 56.195 58.100 0.095 0.000 1.023 63 Y CB 0.958 39.426 38.460 0.014 0.000 1.308 63 Y HN 0.432 nan 8.280 nan 0.000 0.457 64 L N 3.691 125.178 121.223 0.439 0.000 2.424 64 L HA 0.544 4.884 4.340 0.000 0.000 0.258 64 L C -1.500 175.616 176.870 0.409 0.000 0.995 64 L CA -0.851 54.221 54.840 0.387 0.000 0.821 64 L CB 2.507 44.771 42.059 0.342 0.000 1.383 64 L HN 0.792 nan 8.230 nan 0.000 0.410 65 L N 2.066 123.493 121.223 0.339 0.000 2.325 65 L HA 0.527 4.867 4.340 0.000 0.000 0.281 65 L C -1.555 175.397 176.870 0.136 0.000 1.004 65 L CA -0.271 54.776 54.840 0.345 0.000 0.823 65 L CB 1.184 43.420 42.059 0.295 0.000 1.236 65 L HN 0.521 nan 8.230 nan 0.000 0.415 66 Y N 3.712 124.084 120.300 0.120 0.000 2.341 66 Y HA 0.511 5.061 4.550 0.000 0.000 0.337 66 Y C 0.407 176.308 175.900 0.002 0.000 1.014 66 Y CA -0.484 57.659 58.100 0.072 0.000 1.111 66 Y CB 1.550 40.023 38.460 0.022 0.000 1.194 66 Y HN 0.675 nan 8.280 nan 0.000 0.462 67 C N 0.466 119.836 119.300 0.117 0.000 2.701 67 C HA 0.945 5.405 4.460 0.000 0.000 0.336 67 C C -0.524 174.542 174.990 0.125 0.000 1.123 67 C CA -0.649 58.408 59.018 0.065 0.000 1.326 67 C CB 0.887 28.635 27.740 0.013 0.000 1.833 67 C HN 0.830 nan 8.230 nan 0.000 0.473 68 T N 1.652 116.273 114.554 0.112 0.000 2.864 68 T HA 0.587 4.937 4.350 0.000 0.000 0.299 68 T C -0.871 173.847 174.700 0.031 0.000 1.166 68 T CA -0.478 61.683 62.100 0.102 0.000 1.007 68 T CB 1.790 70.667 68.868 0.016 0.000 1.219 68 T HN 0.938 nan 8.240 nan 0.000 0.506 69 E N 1.310 121.426 120.200 -0.140 0.000 2.283 69 E HA 0.705 5.055 4.350 0.000 0.000 0.271 69 E C -1.048 175.497 176.600 -0.091 0.000 1.031 69 E CA -0.755 55.398 56.400 -0.412 0.000 0.868 69 E CB 1.058 30.270 29.700 -0.814 0.000 1.094 69 E HN 0.493 nan 8.360 nan 0.000 0.401 70 F N -1.507 118.190 119.950 -0.422 0.000 2.713 70 F HA 0.479 5.006 4.527 0.000 0.000 0.311 70 F C -1.632 173.983 175.800 -0.309 0.000 1.141 70 F CA -1.395 56.387 58.000 -0.364 0.000 0.939 70 F CB 1.312 39.939 39.000 -0.623 0.000 1.325 70 F HN 0.258 nan 8.300 nan 0.000 0.453 71 T N 4.130 118.402 114.554 -0.471 0.000 2.963 71 T HA 0.463 4.813 4.350 0.000 0.000 0.343 71 T C -2.739 171.663 174.700 -0.497 0.000 1.146 71 T CA -1.097 60.705 62.100 -0.497 0.000 1.016 71 T CB 0.911 69.655 68.868 -0.207 0.000 1.046 71 T HN 0.435 nan 8.240 nan 0.000 0.496 72 P HA 0.276 nan 4.420 nan 0.000 0.270 72 P C -0.050 177.263 177.300 0.021 0.000 1.223 72 P CA -0.093 62.831 63.100 -0.295 0.000 0.785 72 P CB 0.640 32.217 31.700 -0.205 0.000 0.923 73 T N -2.817 111.860 114.554 0.206 0.000 2.681 73 T HA 0.318 4.668 4.350 0.000 0.000 0.296 73 T C 0.728 175.532 174.700 0.174 0.000 1.157 73 T CA -0.598 61.591 62.100 0.148 0.000 1.025 73 T CB 1.227 70.171 68.868 0.127 0.000 1.441 73 T HN 0.165 nan 8.240 nan 0.000 0.504 74 E N 0.633 120.899 120.200 0.110 0.000 2.122 74 E HA 0.010 4.360 4.350 0.000 0.000 0.190 74 E C 1.540 178.193 176.600 0.089 0.000 0.977 74 E CA 1.071 57.524 56.400 0.089 0.000 0.820 74 E CB 0.010 29.741 29.700 0.052 0.000 0.770 74 E HN 0.813 nan 8.360 nan 0.000 0.462 75 K N 0.718 121.167 120.400 0.082 0.000 2.399 75 K HA 0.217 4.537 4.320 0.000 0.000 0.204 75 K C -0.511 176.126 176.600 0.060 0.000 1.023 75 K CA -0.174 56.150 56.287 0.062 0.000 1.127 75 K CB 0.410 32.932 32.500 0.037 0.000 0.856 75 K HN -0.188 nan 8.250 nan 0.000 0.514 76 D N 1.971 122.431 120.400 0.100 0.000 2.193 76 D HA 0.183 4.823 4.640 0.000 0.000 0.249 76 D C -0.939 175.393 176.300 0.053 0.000 1.034 76 D CA -0.294 53.725 54.000 0.032 0.000 0.902 76 D CB 1.368 42.187 40.800 0.032 0.000 1.182 76 D HN 0.080 nan 8.370 nan 0.000 0.436 77 E N 0.977 121.113 120.200 -0.107 0.000 2.165 77 E HA 0.308 4.658 4.350 0.000 0.000 0.266 77 E C -1.014 175.486 176.600 -0.167 0.000 0.889 77 E CA -0.670 55.724 56.400 -0.009 0.000 0.756 77 E CB 1.174 30.880 29.700 0.009 0.000 1.131 77 E HN 0.376 nan 8.360 nan 0.000 0.411 78 Y N 1.131 121.581 120.300 0.250 0.000 2.457 78 Y HA 0.719 5.269 4.550 0.000 0.000 0.333 78 Y C 0.311 176.293 175.900 0.137 0.000 1.119 78 Y CA -0.589 57.588 58.100 0.129 0.000 1.143 78 Y CB 2.026 40.473 38.460 -0.022 0.000 1.230 78 Y HN 0.577 nan 8.280 nan 0.000 0.469 79 A N 0.485 123.416 122.820 0.186 0.000 2.599 79 A HA 0.650 4.970 4.320 0.000 0.000 0.290 79 A C -1.912 175.700 177.584 0.047 0.000 1.101 79 A CA -0.736 51.375 52.037 0.123 0.000 0.674 79 A CB 1.056 20.104 19.000 0.080 0.000 1.277 79 A HN 0.805 nan 8.150 nan 0.000 0.419 80 c N 1.219 119.837 118.600 0.030 0.000 2.369 80 c HA 0.813 5.383 4.570 0.000 0.000 0.322 80 c C -0.358 173.710 174.090 -0.037 0.000 1.258 80 c CA -0.589 55.726 56.329 -0.024 0.000 1.487 80 c CB 0.677 43.173 42.510 -0.023 0.000 2.165 80 c HN 0.761 nan 8.230 nan 0.000 0.483 81 R N 5.424 125.882 120.500 -0.070 0.000 2.246 81 R HA 0.629 4.969 4.340 0.000 0.000 0.332 81 R C -1.446 174.783 176.300 -0.118 0.000 0.974 81 R CA -0.087 55.971 56.100 -0.071 0.000 0.837 81 R CB 1.049 31.315 30.300 -0.057 0.000 1.145 81 R HN 0.674 nan 8.270 nan 0.000 0.467 82 V N 4.375 124.222 119.914 -0.111 0.000 2.667 82 V HA 0.491 4.611 4.120 0.000 0.000 0.308 82 V C -0.008 176.022 176.094 -0.107 0.000 1.048 82 V CA -0.913 61.296 62.300 -0.152 0.000 0.928 82 V CB 2.006 33.730 31.823 -0.164 0.000 1.004 82 V HN 0.678 nan 8.190 nan 0.000 0.444 83 N N 1.463 120.096 118.700 -0.112 0.000 2.277 83 N HA 0.515 5.255 4.740 0.000 0.000 0.286 83 N C -1.504 174.009 175.510 0.004 0.000 1.140 83 N CA -0.434 52.585 53.050 -0.051 0.000 0.799 83 N CB 2.302 40.755 38.487 -0.056 0.000 1.596 83 N HN 0.943 nan 8.380 nan 0.000 0.473 84 H N 0.299 119.308 119.070 -0.101 0.000 2.981 84 H HA 0.191 4.747 4.556 0.000 0.000 0.327 84 H C 0.494 175.799 175.328 -0.038 0.000 1.342 84 H CA -0.372 55.623 56.048 -0.087 0.000 1.123 84 H CB 1.488 31.193 29.762 -0.096 0.000 1.851 84 H HN 0.213 nan 8.280 nan 0.000 0.531 85 V N -0.243 119.417 119.914 -0.423 0.000 2.809 85 V HA -0.115 4.005 4.120 0.000 0.000 0.256 85 V C 1.983 178.064 176.094 -0.021 0.000 1.080 85 V CA 1.975 64.161 62.300 -0.191 0.000 1.102 85 V CB -1.389 30.307 31.823 -0.212 0.000 0.705 85 V HN 0.790 nan 8.190 nan 0.000 0.475 86 T N -1.274 113.367 114.554 0.145 0.000 3.023 86 T HA 0.205 4.555 4.350 0.000 0.000 0.266 86 T C 0.663 175.438 174.700 0.125 0.000 1.093 86 T CA 0.369 62.590 62.100 0.201 0.000 1.129 86 T CB -0.505 68.566 68.868 0.338 0.000 0.899 86 T HN 0.440 nan 8.240 nan 0.000 0.491 87 L N 2.802 124.092 121.223 0.112 0.000 2.264 87 L HA 0.393 4.733 4.340 0.000 0.000 0.289 87 L C 1.425 178.313 176.870 0.029 0.000 1.044 87 L CA -0.650 54.226 54.840 0.059 0.000 0.807 87 L CB 1.572 43.661 42.059 0.050 0.000 1.192 87 L HN 0.206 nan 8.230 nan 0.000 0.425 88 S N 1.467 117.180 115.700 0.022 0.000 2.522 88 S HA 0.055 4.525 4.470 0.000 0.000 0.227 88 S C 0.506 175.108 174.600 0.004 0.000 0.986 88 S CA 0.030 58.236 58.200 0.010 0.000 0.929 88 S CB 0.013 63.220 63.200 0.011 0.000 0.769 88 S HN 0.714 nan 8.310 nan 0.000 0.529 89 Q N 1.205 121.008 119.800 0.005 0.000 2.347 89 Q HA 0.514 4.854 4.340 0.000 0.000 0.271 89 Q C -3.088 172.910 176.000 -0.004 0.000 1.064 89 Q CA -2.528 53.274 55.803 -0.001 0.000 0.800 89 Q CB 1.742 30.481 28.738 0.001 0.000 1.304 89 Q HN 0.102 nan 8.270 nan 0.000 0.438 90 P HA -0.022 nan 4.420 nan 0.000 0.268 90 P C -0.933 176.356 177.300 -0.017 0.000 1.208 90 P CA -0.251 62.836 63.100 -0.021 0.000 0.777 90 P CB 0.525 32.208 31.700 -0.027 0.000 0.875 91 C N 4.611 123.897 119.300 -0.024 0.000 2.319 91 C HA 0.534 4.994 4.460 0.000 0.000 0.323 91 C C -0.645 174.334 174.990 -0.018 0.000 1.277 91 C CA -0.634 58.375 59.018 -0.016 0.000 1.517 91 C CB -1.108 26.622 27.740 -0.017 0.000 2.206 91 C HN 0.328 nan 8.230 nan 0.000 0.486 92 I N 7.101 127.668 120.570 -0.005 0.000 2.354 92 I HA 0.449 4.619 4.170 0.000 0.000 0.292 92 I C -0.078 176.052 176.117 0.022 0.000 0.989 92 I CA -0.543 60.759 61.300 0.003 0.000 1.188 92 I CB 1.299 39.303 38.000 0.008 0.000 1.342 92 I HN 0.302 nan 8.210 nan 0.000 0.457 93 V N 6.730 126.665 119.914 0.035 0.000 2.407 93 V HA 0.315 4.435 4.120 0.000 0.000 0.291 93 V C 0.440 176.593 176.094 0.097 0.000 1.018 93 V CA -1.034 61.304 62.300 0.062 0.000 0.842 93 V CB 1.648 33.515 31.823 0.072 0.000 0.996 93 V HN 0.643 nan 8.190 nan 0.000 0.426 94 K N 2.864 123.325 120.400 0.101 0.000 2.319 94 K HA 0.138 4.458 4.320 0.000 0.000 0.265 94 K C -0.524 176.208 176.600 0.220 0.000 1.000 94 K CA -0.289 56.084 56.287 0.144 0.000 0.943 94 K CB 1.048 33.607 32.500 0.099 0.000 0.950 94 K HN 0.666 nan 8.250 nan 0.000 0.485 95 W N 2.903 124.256 121.300 0.088 0.000 2.365 95 W HA 0.132 4.792 4.660 0.000 0.000 0.316 95 W C -0.701 175.889 176.519 0.118 0.000 1.164 95 W CA -0.279 57.130 57.345 0.107 0.000 1.204 95 W CB 0.757 30.294 29.460 0.128 0.000 1.213 95 W HN 0.410 nan 8.180 nan 0.000 0.539 96 D N 5.218 125.269 120.400 -0.580 0.000 2.593 96 D HA 0.156 4.796 4.640 0.000 0.000 0.251 96 D C 1.307 177.040 176.300 -0.946 0.000 1.140 96 D CA -0.545 53.069 54.000 -0.644 0.000 0.855 96 D CB 1.450 42.103 40.800 -0.245 0.000 1.267 96 D HN 0.690 nan 8.370 nan 0.000 0.532 97 R N 2.347 122.180 120.500 -1.111 0.000 2.200 97 R HA -0.131 4.209 4.340 0.000 0.000 0.234 97 R C 0.270 176.452 176.300 -0.196 0.000 1.127 97 R CA 1.071 56.773 56.100 -0.663 0.000 0.989 97 R CB 0.010 30.048 30.300 -0.438 0.000 0.869 97 R HN 0.133 nan 8.270 nan 0.000 0.459 98 D N 0.166 120.453 120.400 -0.188 0.000 2.615 98 D HA 0.275 4.915 4.640 0.000 0.000 0.236 98 D C -0.323 175.949 176.300 -0.047 0.000 1.233 98 D CA -0.056 53.900 54.000 -0.073 0.000 0.829 98 D CB 0.260 41.023 40.800 -0.061 0.000 1.024 98 D HN 0.205 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.581 119.600 -0.031 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.309 55.300 0.015 0.000 0.988 99 M CB 0.000 32.601 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411