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 3ofx_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 L N 2.088 123.274 121.223 -0.062 0.000 2.830 2 L HA 0.486 4.827 4.340 0.000 0.000 0.259 2 L C -0.298 176.529 176.870 -0.071 0.000 0.943 2 L CA -0.024 54.761 54.840 -0.091 0.000 0.997 2 L CB 1.419 43.437 42.059 -0.068 0.000 1.427 2 L HN 0.130 nan 8.230 nan 0.000 0.456 3 S N 1.734 117.383 115.700 -0.084 0.000 3.298 3 S HA -0.071 4.400 4.470 0.000 0.000 0.389 3 S C 1.752 176.329 174.600 -0.038 0.000 1.186 3 S CA 0.809 58.975 58.200 -0.057 0.000 1.034 3 S CB 0.131 63.295 63.200 -0.059 0.000 0.735 3 S HN 0.961 nan 8.310 nan 0.000 0.510 4 T N 2.899 117.437 114.554 -0.028 0.000 2.620 4 T HA -0.328 4.023 4.350 0.000 0.000 0.267 4 T C 1.521 176.213 174.700 -0.013 0.000 1.044 4 T CA 1.912 64.002 62.100 -0.018 0.000 1.161 4 T CB -0.870 67.990 68.868 -0.014 0.000 0.862 4 T HN 0.940 nan 8.240 nan 0.000 0.438 5 E N 2.227 122.418 120.200 -0.014 0.000 2.153 5 E HA -0.014 4.337 4.350 0.000 0.000 0.194 5 E C 2.410 179.005 176.600 -0.008 0.000 0.988 5 E CA 0.962 57.357 56.400 -0.009 0.000 0.811 5 E CB -0.589 29.105 29.700 -0.010 0.000 0.746 5 E HN 0.687 nan 8.360 nan 0.000 0.466 6 A N 1.737 124.547 122.820 -0.017 0.000 1.872 6 A HA -0.174 4.146 4.320 0.000 0.000 0.214 6 A C 2.593 180.174 177.584 -0.004 0.000 1.187 6 A CA 2.275 54.302 52.037 -0.017 0.000 0.614 6 A CB -1.358 17.617 19.000 -0.042 0.000 0.826 6 A HN 0.512 nan 8.150 nan 0.000 0.442 7 T N -1.268 113.280 114.554 -0.011 0.000 2.684 7 T HA -0.096 4.255 4.350 0.000 0.000 0.267 7 T C 2.001 176.712 174.700 0.018 0.000 1.036 7 T CA 2.103 64.202 62.100 -0.001 0.000 1.148 7 T CB -0.927 67.936 68.868 -0.009 0.000 0.863 7 T HN 0.662 nan 8.240 nan 0.000 0.436 8 A N 2.553 125.381 122.820 0.013 0.000 1.859 8 A HA -0.204 4.117 4.320 0.000 0.000 0.217 8 A C 2.415 180.020 177.584 0.034 0.000 1.198 8 A CA 2.318 54.367 52.037 0.021 0.000 0.629 8 A CB -0.957 18.049 19.000 0.011 0.000 0.830 8 A HN 0.618 nan 8.150 nan 0.000 0.446 9 K N -0.732 119.685 120.400 0.029 0.000 2.127 9 K HA -0.233 4.087 4.320 0.000 0.000 0.212 9 K C 1.800 178.441 176.600 0.069 0.000 1.050 9 K CA 2.031 58.339 56.287 0.036 0.000 0.929 9 K CB -0.551 31.965 32.500 0.028 0.000 0.715 9 K HN 0.655 nan 8.250 nan 0.000 0.457 10 I N 0.176 120.805 120.570 0.097 0.000 2.286 10 I HA -0.216 3.955 4.170 0.000 0.000 0.245 10 I C 2.203 178.459 176.117 0.232 0.000 1.104 10 I CA 0.684 62.101 61.300 0.195 0.000 1.397 10 I CB -0.281 37.807 38.000 0.147 0.000 1.072 10 I HN -0.087 nan 8.210 nan 0.000 0.417 11 V N 0.229 120.221 119.914 0.129 0.000 2.324 11 V HA -0.271 3.849 4.120 0.000 0.000 0.250 11 V C 1.816 177.977 176.094 0.112 0.000 1.060 11 V CA 1.918 64.287 62.300 0.114 0.000 1.042 11 V CB -0.624 31.237 31.823 0.062 0.000 0.650 11 V HN 0.359 nan 8.190 nan 0.000 0.450 12 S N -0.623 115.123 115.700 0.076 0.000 2.859 12 S HA 0.125 4.595 4.470 0.000 0.000 0.245 12 S C 1.091 175.698 174.600 0.012 0.000 1.008 12 S CA 0.127 58.350 58.200 0.039 0.000 1.089 12 S CB -0.310 62.903 63.200 0.021 0.000 0.798 12 S HN 0.704 nan 8.310 nan 0.000 0.477 13 E N -0.933 119.284 120.200 0.028 0.000 2.550 13 E HA 0.171 4.522 4.350 0.000 0.000 0.206 13 E C 0.128 176.510 176.600 -0.362 0.000 0.845 13 E CA 0.274 56.572 56.400 -0.169 0.000 1.461 13 E CB 0.289 29.865 29.700 -0.206 0.000 1.452 13 E HN 0.468 nan 8.360 nan 0.000 0.780 14 F N 0.785 120.739 119.950 0.007 0.000 2.746 14 F HA 0.306 4.833 4.527 0.000 0.000 0.313 14 F C 1.268 177.077 175.800 0.014 0.000 1.095 14 F CA -0.215 57.791 58.000 0.011 0.000 1.224 14 F CB 0.939 39.947 39.000 0.013 0.000 1.060 14 F HN -0.117 nan 8.300 nan 0.000 0.584 15 G N 0.119 109.023 108.800 0.172 0.000 2.420 15 G HA2 0.368 4.328 3.960 0.000 0.000 0.284 15 G HA3 0.368 4.328 3.960 0.000 0.000 0.284 15 G C 0.210 175.147 174.900 0.061 0.000 1.177 15 G CA -0.592 44.572 45.100 0.106 0.000 0.841 15 G HN 0.076 nan 8.290 nan 0.000 0.527 16 R N 1.465 121.996 120.500 0.052 0.000 2.514 16 R HA 0.168 4.508 4.340 0.000 0.000 0.216 16 R C 0.121 176.436 176.300 0.024 0.000 1.295 16 R CA 0.712 56.831 56.100 0.033 0.000 1.246 16 R CB -0.726 29.594 30.300 0.033 0.000 1.057 16 R HN 0.822 nan 8.270 nan 0.000 0.490 17 D N -3.637 116.779 120.400 0.026 0.000 10.034 17 D HA -0.084 4.557 4.640 0.000 0.000 0.284 17 D C -0.854 175.461 176.300 0.025 0.000 2.848 17 D CA -0.043 53.969 54.000 0.019 0.000 2.733 17 D CB -0.486 40.323 40.800 0.015 0.000 2.132 17 D HN 0.030 nan 8.370 nan 0.000 0.914 18 A N 1.473 124.306 122.820 0.021 0.000 2.504 18 A HA 0.359 4.679 4.320 0.000 0.000 0.242 18 A C 1.353 178.949 177.584 0.021 0.000 1.100 18 A CA 1.464 53.515 52.037 0.023 0.000 0.786 18 A CB -0.602 18.408 19.000 0.017 0.000 1.050 18 A HN 1.031 nan 8.150 nan 0.000 0.512 19 N N -1.684 117.028 118.700 0.020 0.000 2.885 19 N HA -0.237 4.504 4.740 0.000 0.000 0.215 19 N C -0.006 175.516 175.510 0.020 0.000 0.893 19 N CA 1.495 54.555 53.050 0.017 0.000 1.147 19 N CB -0.934 37.561 38.487 0.013 0.000 0.967 19 N HN 0.856 nan 8.380 nan 0.000 0.601 20 D N 0.808 121.224 120.400 0.026 0.000 2.767 20 D HA 0.106 4.747 4.640 0.000 0.000 0.231 20 D C 0.988 177.309 176.300 0.035 0.000 1.105 20 D CA 0.528 54.547 54.000 0.031 0.000 1.024 20 D CB 0.105 40.927 40.800 0.037 0.000 1.123 20 D HN 0.227 nan 8.370 nan 0.000 0.470 21 T N -0.334 114.236 114.554 0.026 0.000 2.951 21 T HA 0.012 4.362 4.350 0.000 0.000 0.268 21 T C 1.674 176.387 174.700 0.021 0.000 1.073 21 T CA 1.256 63.371 62.100 0.024 0.000 1.134 21 T CB -0.063 68.815 68.868 0.015 0.000 0.884 21 T HN 0.376 nan 8.240 nan 0.000 0.479 22 G N 0.284 109.095 108.800 0.019 0.000 3.042 22 G HA2 0.144 4.104 3.960 0.000 0.000 0.212 22 G HA3 0.144 4.104 3.960 0.000 0.000 0.212 22 G C 0.566 175.481 174.900 0.024 0.000 1.166 22 G CA -0.010 45.098 45.100 0.013 0.000 0.767 22 G HN 0.482 nan 8.290 nan 0.000 0.546 23 S N 1.195 116.919 115.700 0.039 0.000 2.589 23 S HA 0.138 4.609 4.470 0.000 0.000 0.306 23 S C 1.988 176.626 174.600 0.063 0.000 1.221 23 S CA 0.579 58.814 58.200 0.059 0.000 1.159 23 S CB -0.263 62.979 63.200 0.070 0.000 0.990 23 S HN 0.395 nan 8.310 nan 0.000 0.514 24 T N 5.537 120.137 114.554 0.077 0.000 2.261 24 T HA -0.343 4.007 4.350 0.000 0.000 0.203 24 T C 1.385 176.122 174.700 0.063 0.000 1.596 24 T CA 2.576 64.730 62.100 0.091 0.000 1.039 24 T CB -1.168 67.803 68.868 0.172 0.000 0.818 24 T HN 0.825 nan 8.240 nan 0.000 0.433 25 E N 0.467 120.716 120.200 0.083 0.000 2.164 25 E HA -0.164 4.187 4.350 0.000 0.000 0.206 25 E C 2.263 178.833 176.600 -0.051 0.000 1.032 25 E CA 1.526 57.962 56.400 0.059 0.000 0.832 25 E CB -0.733 29.057 29.700 0.150 0.000 0.742 25 E HN 0.466 nan 8.360 nan 0.000 0.460 26 V N 0.720 120.635 119.914 0.001 0.000 2.233 26 V HA -0.359 3.761 4.120 0.000 0.000 0.247 26 V C 2.279 178.298 176.094 -0.125 0.000 1.050 26 V CA 2.298 64.564 62.300 -0.058 0.000 1.010 26 V CB -0.847 30.995 31.823 0.033 0.000 0.637 26 V HN 0.282 nan 8.190 nan 0.000 0.444 27 Q N -0.254 119.513 119.800 -0.056 0.000 2.062 27 Q HA -0.235 4.106 4.340 0.000 0.000 0.209 27 Q C 2.341 178.294 176.000 -0.079 0.000 0.996 27 Q CA 2.445 58.218 55.803 -0.051 0.000 0.859 27 Q CB -0.598 28.127 28.738 -0.021 0.000 0.920 27 Q HN 0.582 nan 8.270 nan 0.000 0.415 28 V N 1.064 120.928 119.914 -0.082 0.000 2.219 28 V HA -0.361 3.760 4.120 0.000 0.000 0.248 28 V C 2.328 178.317 176.094 -0.175 0.000 1.053 28 V CA 2.086 64.331 62.300 -0.092 0.000 1.009 28 V CB -1.259 30.525 31.823 -0.065 0.000 0.636 28 V HN 0.498 nan 8.190 nan 0.000 0.445 29 A N -0.558 122.047 122.820 -0.358 0.000 1.917 29 A HA -0.219 4.101 4.320 0.000 0.000 0.219 29 A C 2.247 179.666 177.584 -0.275 0.000 1.182 29 A CA 2.200 53.926 52.037 -0.518 0.000 0.633 29 A CB -0.641 17.542 19.000 -1.362 0.000 0.819 29 A HN 0.508 nan 8.150 nan 0.000 0.448 30 L N -0.699 120.403 121.223 -0.203 0.000 1.989 30 L HA -0.218 4.122 4.340 0.000 0.000 0.211 30 L C 2.659 179.493 176.870 -0.060 0.000 1.071 30 L CA 1.428 56.209 54.840 -0.098 0.000 0.749 30 L CB -0.505 41.515 42.059 -0.065 0.000 0.890 30 L HN 0.417 nan 8.230 nan 0.000 0.431 31 L N -1.276 119.914 121.223 -0.055 0.000 1.955 31 L HA -0.251 4.089 4.340 0.000 0.000 0.213 31 L C 2.607 179.470 176.870 -0.011 0.000 1.072 31 L CA 1.822 56.650 54.840 -0.020 0.000 0.755 31 L CB -1.183 40.867 42.059 -0.014 0.000 0.888 31 L HN 0.249 nan 8.230 nan 0.000 0.432 32 T N 0.110 114.642 114.554 -0.036 0.000 2.653 32 T HA -0.355 3.995 4.350 0.000 0.000 0.267 32 T C 1.908 176.609 174.700 0.001 0.000 1.037 32 T CA 1.896 63.983 62.100 -0.023 0.000 1.159 32 T CB -0.420 68.411 68.868 -0.062 0.000 0.859 32 T HN 0.520 nan 8.240 nan 0.000 0.449 33 A N 1.307 124.117 122.820 -0.017 0.000 1.842 33 A HA -0.231 4.090 4.320 0.000 0.000 0.217 33 A C 2.334 179.950 177.584 0.054 0.000 1.206 33 A CA 1.889 53.933 52.037 0.012 0.000 0.630 33 A CB -0.909 18.084 19.000 -0.010 0.000 0.839 33 A HN 0.379 nan 8.150 nan 0.000 0.447 34 Q N -0.351 119.478 119.800 0.048 0.000 2.014 34 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 34 Q C 2.181 178.258 176.000 0.130 0.000 0.993 34 Q CA 1.906 57.766 55.803 0.095 0.000 0.850 34 Q CB -0.642 28.136 28.738 0.066 0.000 0.916 34 Q HN 0.741 nan 8.270 nan 0.000 0.417 35 I N 0.982 121.610 120.570 0.098 0.000 2.103 35 I HA -0.429 3.741 4.170 0.000 0.000 0.241 35 I C 1.937 178.122 176.117 0.113 0.000 1.036 35 I CA 1.923 63.288 61.300 0.109 0.000 1.300 35 I CB -0.483 37.563 38.000 0.077 0.000 1.010 35 I HN 0.382 nan 8.210 nan 0.000 0.406 36 N N -1.022 117.736 118.700 0.096 0.000 2.166 36 N HA -0.258 4.483 4.740 0.000 0.000 0.186 36 N C 1.964 177.539 175.510 0.107 0.000 1.019 36 N CA 0.977 54.081 53.050 0.090 0.000 0.856 36 N CB -0.312 38.220 38.487 0.075 0.000 0.993 36 N HN 0.505 nan 8.380 nan 0.000 0.426 37 H N 1.264 120.353 119.070 0.031 0.000 2.357 37 H HA -0.024 4.533 4.556 0.000 0.000 0.301 37 H C 1.934 177.270 175.328 0.014 0.000 1.082 37 H CA 0.813 56.871 56.048 0.017 0.000 1.342 37 H CB 0.117 29.879 29.762 0.000 0.000 1.389 37 H HN 0.109 nan 8.280 nan 0.000 0.511 38 L N 1.283 122.468 121.223 -0.062 0.000 2.127 38 L HA -0.184 4.156 4.340 0.000 0.000 0.211 38 L C 2.629 179.448 176.870 -0.084 0.000 1.089 38 L CA 1.304 56.063 54.840 -0.135 0.000 0.757 38 L CB -1.318 40.814 42.059 0.122 0.000 0.899 38 L HN 0.352 nan 8.230 nan 0.000 0.434 39 Q N 0.090 119.912 119.800 0.036 0.000 2.133 39 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 39 Q C 2.153 178.159 176.000 0.010 0.000 0.991 39 Q CA 2.128 57.980 55.803 0.082 0.000 0.867 39 Q CB -0.712 28.063 28.738 0.062 0.000 0.911 39 Q HN 0.481 nan 8.270 nan 0.000 0.417 40 G N -1.592 107.161 108.800 -0.078 0.000 2.422 40 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 40 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 40 G C 1.301 176.145 174.900 -0.094 0.000 1.140 40 G CA 1.019 46.067 45.100 -0.086 0.000 0.775 40 G HN 0.572 nan 8.290 nan 0.000 0.545 41 H N 0.027 118.914 119.070 -0.304 0.000 2.363 41 H HA 0.102 4.658 4.556 0.000 0.000 0.301 41 H C 1.770 176.968 175.328 -0.217 0.000 1.074 41 H CA 1.024 56.868 56.048 -0.341 0.000 1.354 41 H CB -0.345 29.018 29.762 -0.665 0.000 1.397 41 H HN 0.367 nan 8.280 nan 0.000 0.516 42 F N -0.073 119.773 119.950 -0.174 0.000 2.780 42 F HA 0.214 4.741 4.527 0.000 0.000 0.299 42 F C 2.487 178.216 175.800 -0.119 0.000 1.146 42 F CA 0.099 57.974 58.000 -0.207 0.000 1.428 42 F CB -0.076 38.873 39.000 -0.084 0.000 1.115 42 F HN 0.327 nan 8.300 nan 0.000 0.583 43 A N 0.846 123.684 122.820 0.029 0.000 1.834 43 A HA -0.195 4.126 4.320 0.000 0.000 0.216 43 A C 1.414 178.970 177.584 -0.046 0.000 1.203 43 A CA 1.502 53.538 52.037 -0.002 0.000 0.621 43 A CB -0.873 18.114 19.000 -0.022 0.000 0.841 43 A HN 0.479 nan 8.150 nan 0.000 0.446 44 E N -2.284 117.847 120.200 -0.115 0.000 2.622 44 E HA 0.388 4.739 4.350 0.000 0.000 0.255 44 E C 0.542 177.008 176.600 -0.224 0.000 1.313 44 E CA 0.086 56.346 56.400 -0.232 0.000 1.011 44 E CB 0.235 29.701 29.700 -0.390 0.000 1.173 44 E HN 0.632 nan 8.360 nan 0.000 0.601 45 H N 0.381 119.393 119.070 -0.097 0.000 1.919 45 H HA -0.349 4.207 4.556 0.001 0.000 0.090 45 H C 0.687 175.959 175.328 -0.092 0.000 0.609 45 H CA 2.243 58.228 56.048 -0.105 0.000 1.845 45 H CB -1.321 28.328 29.762 -0.188 0.000 2.174 45 H HN 0.812 nan 8.280 nan 0.000 0.951 46 K N -2.371 118.068 120.400 0.065 0.000 3.658 46 K HA -0.306 4.014 4.320 0.000 0.000 0.372 46 K C 0.910 177.439 176.600 -0.118 0.000 0.598 46 K CA 1.926 58.216 56.287 0.004 0.000 1.635 46 K CB -1.139 31.354 32.500 -0.012 0.000 1.178 46 K HN 0.230 nan 8.250 nan 0.000 0.470 47 K N 1.908 122.230 120.400 -0.130 0.000 2.569 47 K HA 0.030 4.350 4.320 0.000 0.000 0.193 47 K C -0.138 176.256 176.600 -0.344 0.000 1.026 47 K CA 0.430 56.530 56.287 -0.312 0.000 1.093 47 K CB 0.028 32.464 32.500 -0.107 0.000 0.849 47 K HN 0.204 nan 8.250 nan 0.000 0.509 48 D N 0.143 120.448 120.400 -0.159 0.000 2.563 48 D HA -0.004 4.636 4.640 0.000 0.000 0.222 48 D C 0.564 176.893 176.300 0.047 0.000 1.145 48 D CA 0.075 54.096 54.000 0.035 0.000 1.001 48 D CB 0.048 40.967 40.800 0.198 0.000 1.049 48 D HN 0.193 nan 8.370 nan 0.000 0.515 49 H N 1.561 120.709 119.070 0.130 0.000 2.299 49 H HA -0.101 4.455 4.556 0.000 0.000 0.302 49 H C 1.269 176.589 175.328 -0.014 0.000 1.078 49 H CA 1.315 57.355 56.048 -0.014 0.000 1.323 49 H CB -0.166 29.535 29.762 -0.102 0.000 1.381 49 H HN 0.551 nan 8.280 nan 0.000 0.498 50 H N 0.532 119.700 119.070 0.163 0.000 2.292 50 H HA -0.135 4.421 4.556 0.000 0.000 0.292 50 H C 2.537 177.936 175.328 0.119 0.000 1.100 50 H CA 1.986 58.100 56.048 0.110 0.000 1.238 50 H CB -0.401 29.416 29.762 0.091 0.000 1.355 50 H HN 0.155 nan 8.280 nan 0.000 0.484 51 S N -0.233 115.667 115.700 0.332 0.000 2.399 51 S HA -0.155 4.315 4.470 0.000 0.000 0.231 51 S C 2.052 176.861 174.600 0.348 0.000 1.022 51 S CA 1.195 59.623 58.200 0.381 0.000 0.983 51 S CB -0.154 63.369 63.200 0.539 0.000 0.803 51 S HN 0.326 nan 8.310 nan 0.000 0.480 52 R N 1.233 121.742 120.500 0.014 0.000 2.189 52 R HA 0.030 4.370 4.340 0.000 0.000 0.223 52 R C 2.357 178.579 176.300 -0.130 0.000 1.092 52 R CA 0.832 56.674 56.100 -0.430 0.000 0.989 52 R CB -0.069 29.867 30.300 -0.607 0.000 0.876 52 R HN 0.320 nan 8.270 nan 0.000 0.457 53 R N -0.406 120.083 120.500 -0.018 0.000 2.096 53 R HA -0.121 4.220 4.340 0.000 0.000 0.229 53 R C 2.131 178.451 176.300 0.033 0.000 1.134 53 R CA 2.085 58.185 56.100 0.001 0.000 0.917 53 R CB -1.001 29.309 30.300 0.017 0.000 0.832 53 R HN 0.331 nan 8.270 nan 0.000 0.430 54 G N 1.539 110.386 108.800 0.079 0.000 2.547 54 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 54 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 54 G C 1.363 176.320 174.900 0.095 0.000 1.140 54 G CA 1.211 46.364 45.100 0.089 0.000 0.760 54 G HN 0.398 nan 8.290 nan 0.000 0.583 55 L N 0.288 121.590 121.223 0.132 0.000 2.046 55 L HA 0.051 4.391 4.340 0.000 0.000 0.208 55 L C 2.656 179.563 176.870 0.062 0.000 1.077 55 L CA 1.558 56.486 54.840 0.147 0.000 0.747 55 L CB -0.425 41.766 42.059 0.220 0.000 0.896 55 L HN 0.240 nan 8.230 nan 0.000 0.432 56 L N -0.790 120.439 121.223 0.010 0.000 2.141 56 L HA -0.147 4.193 4.340 0.000 0.000 0.209 56 L C 2.770 179.648 176.870 0.013 0.000 1.094 56 L CA 1.214 56.053 54.840 -0.002 0.000 0.763 56 L CB -0.588 41.454 42.059 -0.028 0.000 0.908 56 L HN 0.251 nan 8.230 nan 0.000 0.437 57 R N 0.082 120.594 120.500 0.020 0.000 2.091 57 R HA -0.166 4.174 4.340 0.000 0.000 0.238 57 R C 2.381 178.696 176.300 0.025 0.000 1.136 57 R CA 1.546 57.658 56.100 0.020 0.000 0.959 57 R CB -0.142 30.173 30.300 0.024 0.000 0.856 57 R HN 0.321 nan 8.270 nan 0.000 0.437 58 M N -0.403 119.220 119.600 0.038 0.000 2.080 58 M HA -0.189 4.291 4.480 0.000 0.000 0.260 58 M C 2.245 178.564 176.300 0.032 0.000 1.068 58 M CA 1.541 56.864 55.300 0.039 0.000 1.109 58 M CB -0.417 32.219 32.600 0.060 0.000 1.342 58 M HN 0.026 nan 8.290 nan 0.000 0.405 59 V N 0.450 120.384 119.914 0.033 0.000 2.223 59 V HA -0.258 3.863 4.120 0.000 0.000 0.244 59 V C 2.460 178.567 176.094 0.022 0.000 1.045 59 V CA 2.345 64.661 62.300 0.027 0.000 1.000 59 V CB -1.009 30.827 31.823 0.022 0.000 0.635 59 V HN 0.455 nan 8.190 nan 0.000 0.445 60 S N -0.734 114.976 115.700 0.016 0.000 2.389 60 S HA -0.405 4.066 4.470 0.000 0.000 0.231 60 S C 1.943 176.552 174.600 0.015 0.000 1.052 60 S CA 2.329 60.536 58.200 0.013 0.000 1.053 60 S CB -0.459 62.746 63.200 0.008 0.000 0.886 60 S HN 0.660 nan 8.310 nan 0.000 0.456 61 Q N 0.885 120.694 119.800 0.015 0.000 1.990 61 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 61 Q C 2.470 178.481 176.000 0.018 0.000 0.980 61 Q CA 1.238 57.048 55.803 0.012 0.000 0.832 61 Q CB -0.135 28.608 28.738 0.009 0.000 0.897 61 Q HN 0.469 nan 8.270 nan 0.000 0.427 62 R N 0.119 120.631 120.500 0.020 0.000 2.115 62 R HA -0.230 4.111 4.340 0.000 0.000 0.239 62 R C 2.434 178.760 176.300 0.043 0.000 1.133 62 R CA 1.815 57.930 56.100 0.026 0.000 0.935 62 R CB -0.271 30.042 30.300 0.022 0.000 0.853 62 R HN 0.099 nan 8.270 nan 0.000 0.433 63 R N 1.104 121.629 120.500 0.042 0.000 2.117 63 R HA -0.138 4.202 4.340 0.000 0.000 0.243 63 R C 1.998 178.328 176.300 0.051 0.000 1.143 63 R CA 1.832 57.963 56.100 0.051 0.000 0.968 63 R CB -0.270 30.053 30.300 0.039 0.000 0.863 63 R HN 0.365 nan 8.270 nan 0.000 0.444 64 K N 0.005 120.428 120.400 0.039 0.000 2.001 64 K HA -0.067 4.253 4.320 0.000 0.000 0.208 64 K C 2.182 178.820 176.600 0.063 0.000 1.048 64 K CA 1.025 57.335 56.287 0.039 0.000 0.932 64 K CB -0.184 32.328 32.500 0.021 0.000 0.715 64 K HN 0.133 nan 8.250 nan 0.000 0.437 65 L N 1.001 122.259 121.223 0.059 0.000 1.989 65 L HA -0.207 4.134 4.340 0.000 0.000 0.211 65 L C 2.486 179.442 176.870 0.144 0.000 1.071 65 L CA 1.481 56.374 54.840 0.090 0.000 0.749 65 L CB -0.790 41.301 42.059 0.054 0.000 0.890 65 L HN 0.261 nan 8.230 nan 0.000 0.431 66 L N -0.310 120.989 121.223 0.125 0.000 2.263 66 L HA -0.259 4.081 4.340 0.000 0.000 0.216 66 L C 1.706 178.649 176.870 0.121 0.000 1.111 66 L CA 1.195 56.144 54.840 0.182 0.000 0.773 66 L CB -0.310 41.870 42.059 0.202 0.000 0.906 66 L HN 0.293 nan 8.230 nan 0.000 0.439 67 D N -2.675 117.764 120.400 0.066 0.000 2.301 67 D HA -0.133 4.507 4.640 0.000 0.000 0.206 67 D C 1.643 177.944 176.300 0.002 0.000 0.979 67 D CA 0.299 54.286 54.000 -0.022 0.000 0.874 67 D CB 0.131 40.929 40.800 -0.003 0.000 0.968 67 D HN 0.257 nan 8.370 nan 0.000 0.510 68 Y N 1.257 121.535 120.300 -0.037 0.000 2.092 68 Y HA -0.129 4.421 4.550 0.001 0.000 0.282 68 Y C 1.943 177.825 175.900 -0.030 0.000 1.126 68 Y CA 1.281 59.364 58.100 -0.028 0.000 1.111 68 Y CB -0.623 37.832 38.460 -0.008 0.000 0.987 68 Y HN -0.060 nan 8.280 nan 0.000 0.489 69 L N 0.857 122.066 121.223 -0.023 0.000 2.064 69 L HA -0.342 3.998 4.340 0.000 0.000 0.216 69 L C 2.692 179.466 176.870 -0.159 0.000 1.077 69 L CA 2.355 57.138 54.840 -0.095 0.000 0.766 69 L CB -0.547 41.589 42.059 0.130 0.000 0.890 69 L HN 0.359 nan 8.230 nan 0.000 0.435 70 K N -0.107 120.159 120.400 -0.224 0.000 2.044 70 K HA -0.264 4.056 4.320 0.000 0.000 0.210 70 K C 2.284 178.717 176.600 -0.277 0.000 1.049 70 K CA 2.098 58.124 56.287 -0.434 0.000 0.927 70 K CB -0.136 31.903 32.500 -0.768 0.000 0.713 70 K HN 0.491 nan 8.250 nan 0.000 0.443 71 R N 0.241 120.590 120.500 -0.253 0.000 2.073 71 R HA -0.064 4.276 4.340 0.000 0.000 0.229 71 R C 1.876 178.043 176.300 -0.222 0.000 1.120 71 R CA 0.703 56.681 56.100 -0.204 0.000 0.967 71 R CB -0.305 29.898 30.300 -0.161 0.000 0.862 71 R HN -0.032 nan 8.270 nan 0.000 0.436 72 K N 0.973 121.160 120.400 -0.355 0.000 1.970 72 K HA -0.124 4.197 4.320 0.000 0.000 0.225 72 K C 0.389 176.890 176.600 -0.165 0.000 1.045 72 K CA 1.473 57.566 56.287 -0.323 0.000 1.002 72 K CB -0.551 31.640 32.500 -0.515 0.000 0.743 72 K HN 0.219 nan 8.250 nan 0.000 0.445 73 D N 0.683 121.009 120.400 -0.124 0.000 2.438 73 D HA 0.139 4.779 4.640 0.000 0.000 0.257 73 D C 1.007 177.312 176.300 0.007 0.000 1.148 73 D CA -0.267 53.707 54.000 -0.043 0.000 0.902 73 D CB 0.761 41.552 40.800 -0.016 0.000 1.062 73 D HN -0.194 nan 8.370 nan 0.000 0.518 74 V N 3.691 123.607 119.914 0.003 0.000 2.225 74 V HA -0.396 3.725 4.120 0.000 0.000 0.252 74 V C 2.639 178.810 176.094 0.129 0.000 1.055 74 V CA 2.671 65.010 62.300 0.065 0.000 1.032 74 V CB -1.267 30.580 31.823 0.040 0.000 0.655 74 V HN 0.683 nan 8.190 nan 0.000 0.458 75 A N 0.140 123.005 122.820 0.075 0.000 1.900 75 A HA -0.399 3.921 4.320 0.000 0.000 0.225 75 A C 2.256 179.886 177.584 0.076 0.000 1.414 75 A CA 3.164 55.239 52.037 0.063 0.000 0.702 75 A CB -0.886 18.136 19.000 0.038 0.000 0.845 75 A HN 0.598 nan 8.150 nan 0.000 0.478 76 R N -2.404 118.143 120.500 0.077 0.000 2.117 76 R HA -0.213 4.127 4.340 0.000 0.000 0.243 76 R C 2.183 178.552 176.300 0.114 0.000 1.143 76 R CA 1.878 58.028 56.100 0.084 0.000 0.968 76 R CB -0.714 29.633 30.300 0.078 0.000 0.863 76 R HN 0.797 nan 8.270 nan 0.000 0.444 77 Y N 2.284 122.591 120.300 0.013 0.000 2.089 77 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 77 Y C 2.651 178.565 175.900 0.024 0.000 1.139 77 Y CA 2.185 60.294 58.100 0.016 0.000 1.123 77 Y CB -0.790 37.670 38.460 0.000 0.000 0.980 77 Y HN 0.133 nan 8.280 nan 0.000 0.493 78 T N -1.059 113.453 114.554 -0.071 0.000 2.635 78 T HA -0.359 3.991 4.350 0.000 0.000 0.267 78 T C 1.801 176.424 174.700 -0.128 0.000 1.040 78 T CA 1.801 63.800 62.100 -0.169 0.000 1.156 78 T CB -0.971 67.898 68.868 0.001 0.000 0.863 78 T HN 0.431 nan 8.240 nan 0.000 0.430 79 Q N 0.655 120.431 119.800 -0.039 0.000 2.217 79 Q HA -0.108 4.233 4.340 0.000 0.000 0.209 79 Q C 2.050 178.043 176.000 -0.011 0.000 0.988 79 Q CA 1.304 57.098 55.803 -0.014 0.000 0.878 79 Q CB -0.616 28.131 28.738 0.015 0.000 0.909 79 Q HN 0.560 nan 8.270 nan 0.000 0.424 80 L N 0.174 121.376 121.223 -0.035 0.000 2.007 80 L HA -0.030 4.310 4.340 0.000 0.000 0.205 80 L C 2.093 178.933 176.870 -0.051 0.000 1.073 80 L CA 1.883 56.724 54.840 0.003 0.000 0.744 80 L CB -1.035 41.023 42.059 -0.001 0.000 0.898 80 L HN 0.524 nan 8.230 nan 0.000 0.435 81 I N -2.333 118.118 120.570 -0.199 0.000 2.179 81 I HA -0.225 3.945 4.170 0.000 0.000 0.242 81 I C 2.158 178.220 176.117 -0.091 0.000 1.088 81 I CA 1.568 62.760 61.300 -0.179 0.000 1.357 81 I CB -0.994 36.814 38.000 -0.320 0.000 1.051 81 I HN 0.193 nan 8.210 nan 0.000 0.409 82 E N 0.705 120.849 120.200 -0.093 0.000 2.187 82 E HA -0.251 4.100 4.350 0.000 0.000 0.199 82 E C 2.319 178.913 176.600 -0.010 0.000 1.004 82 E CA 1.628 58.002 56.400 -0.044 0.000 0.813 82 E CB -0.202 29.475 29.700 -0.038 0.000 0.736 82 E HN 0.494 nan 8.360 nan 0.000 0.468 83 R N -0.594 119.913 120.500 0.011 0.000 2.105 83 R HA 0.033 4.373 4.340 0.000 0.000 0.214 83 R C 1.664 178.021 176.300 0.096 0.000 1.091 83 R CA 0.346 56.480 56.100 0.056 0.000 1.007 83 R CB -0.029 30.324 30.300 0.088 0.000 0.912 83 R HN 0.132 nan 8.270 nan 0.000 0.450 84 L N 0.901 122.180 121.223 0.094 0.000 2.478 84 L HA 0.224 4.564 4.340 0.000 0.000 0.223 84 L C 0.279 177.170 176.870 0.034 0.000 1.140 84 L CA 1.479 56.365 54.840 0.076 0.000 0.842 84 L CB -0.459 41.609 42.059 0.014 0.000 0.953 84 L HN 0.469 nan 8.230 nan 0.000 0.452 85 G N 0.612 109.422 108.800 0.017 0.000 2.415 85 G HA2 -0.179 3.781 3.960 0.000 0.000 0.283 85 G HA3 -0.179 3.781 3.960 0.000 0.000 0.283 85 G C -0.053 174.848 174.900 0.002 0.000 1.014 85 G CA 0.784 45.889 45.100 0.007 0.000 1.323 85 G HN 0.686 nan 8.290 nan 0.000 0.502 86 L N -3.755 117.459 121.223 -0.014 0.000 2.866 86 L HA 0.790 5.131 4.340 0.000 0.000 0.298 86 L C 0.805 177.665 176.870 -0.017 0.000 0.848 86 L CA -0.042 54.793 54.840 -0.007 0.000 1.088 86 L CB 0.027 42.087 42.059 0.001 0.000 1.661 86 L HN 0.798 nan 8.230 nan 0.000 0.343 87 R N 0.486 120.989 120.500 0.005 0.000 3.997 87 R HA -0.158 4.182 4.340 0.000 0.000 0.431 87 R C 0.279 176.599 176.300 0.034 0.000 1.066 87 R CA 1.791 57.908 56.100 0.030 0.000 1.382 87 R CB -1.621 28.687 30.300 0.014 0.000 1.978 87 R HN 0.905 nan 8.270 nan 0.000 0.550 88 R N 0.000 120.509 120.500 0.016 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.111 56.100 0.018 0.000 0.921 88 R CB 0.000 30.312 30.300 0.020 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535