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 3b4p_1_B DATA FIRST_RESID 8 DATA SEQUENCE ENTSENRAQV AARQHNRKIV EQYMHTRGEA RLKRHLLFTE DGVGGLWTTD DATA SEQUENCE SGQPIAIRGR EKLGEHAVWS LQCFPDWVWT DIQIFETQDP NWFWVECRGE DATA SEQUENCE GAIVFPGYPR GQYRNHFLHS FRFENGLIKE QREFMNPCEQ FRSLGIEVPE DATA SEQUENCE VRRDGLPS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.600 176.600 -0.000 0.000 1.382 8 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 8 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 9 N N 2.063 120.763 118.700 -0.000 0.000 2.555 9 N HA 0.178 4.918 4.740 0.000 0.000 0.244 9 N C -1.274 174.236 175.510 -0.000 0.000 1.114 9 N CA 0.316 53.366 53.050 -0.000 0.000 0.963 9 N CB 0.544 39.031 38.487 -0.001 0.000 1.276 9 N HN 0.464 nan 8.380 nan 0.000 0.510 10 T N -0.998 113.556 114.554 -0.000 0.000 2.924 10 T HA 0.324 4.675 4.350 0.000 0.000 0.291 10 T C 1.284 175.984 174.700 -0.000 0.000 1.045 10 T CA -0.441 61.659 62.100 0.000 0.000 1.015 10 T CB 1.071 69.939 68.868 0.001 0.000 1.103 10 T HN 0.232 nan 8.240 nan 0.000 0.496 11 S N 0.314 116.014 115.700 -0.000 0.000 2.419 11 S HA -0.112 4.358 4.470 0.000 0.000 0.233 11 S C 1.496 176.096 174.600 -0.000 0.000 1.016 11 S CA 0.582 58.781 58.200 -0.001 0.000 0.974 11 S CB -0.553 62.646 63.200 -0.002 0.000 0.786 11 S HN 0.720 nan 8.310 nan 0.000 0.492 12 E N 1.904 122.105 120.200 0.001 0.000 2.072 12 E HA -0.029 4.321 4.350 0.000 0.000 0.191 12 E C 1.732 178.334 176.600 0.003 0.000 0.985 12 E CA 0.768 57.170 56.400 0.002 0.000 0.801 12 E CB -0.403 29.299 29.700 0.003 0.000 0.750 12 E HN 0.529 nan 8.360 nan 0.000 0.452 13 N N 0.800 119.502 118.700 0.002 0.000 2.216 13 N HA -0.063 4.677 4.740 0.000 0.000 0.183 13 N C 1.822 177.333 175.510 0.002 0.000 1.017 13 N CA 0.566 53.618 53.050 0.003 0.000 0.861 13 N CB -0.193 38.294 38.487 0.002 0.000 0.986 13 N HN 0.135 nan 8.380 nan 0.000 0.428 14 R N 0.796 121.296 120.500 0.001 0.000 2.091 14 R HA -0.031 4.309 4.340 0.000 0.000 0.238 14 R C 2.144 178.444 176.300 -0.000 0.000 1.136 14 R CA 1.344 57.444 56.100 0.000 0.000 0.959 14 R CB -0.388 29.912 30.300 -0.001 0.000 0.856 14 R HN 0.176 nan 8.270 nan 0.000 0.437 15 A N 1.223 124.043 122.820 -0.001 0.000 1.883 15 A HA -0.228 4.092 4.320 0.000 0.000 0.217 15 A C 2.129 179.713 177.584 0.000 0.000 1.186 15 A CA 1.284 53.319 52.037 -0.004 0.000 0.624 15 A CB -0.453 18.545 19.000 -0.003 0.000 0.822 15 A HN 0.293 nan 8.150 nan 0.000 0.444 16 Q N -0.460 119.343 119.800 0.005 0.000 2.030 16 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 16 Q C 2.343 178.351 176.000 0.013 0.000 0.986 16 Q CA 1.852 57.661 55.803 0.010 0.000 0.843 16 Q CB -0.649 28.094 28.738 0.009 0.000 0.904 16 Q HN 0.492 nan 8.270 nan 0.000 0.420 17 V N 1.254 121.174 119.914 0.010 0.000 2.252 17 V HA -0.336 3.785 4.120 0.000 0.000 0.249 17 V C 2.429 178.534 176.094 0.018 0.000 1.056 17 V CA 2.084 64.393 62.300 0.014 0.000 1.022 17 V CB -1.125 30.703 31.823 0.009 0.000 0.641 17 V HN 0.417 nan 8.190 nan 0.000 0.445 18 A N -0.336 122.491 122.820 0.011 0.000 1.908 18 A HA -0.149 4.171 4.320 0.000 0.000 0.218 18 A C 2.420 180.015 177.584 0.018 0.000 1.181 18 A CA 2.270 54.314 52.037 0.011 0.000 0.627 18 A CB -0.820 18.177 19.000 -0.004 0.000 0.818 18 A HN 0.617 nan 8.150 nan 0.000 0.445 19 A N -0.389 122.436 122.820 0.009 0.000 1.877 19 A HA -0.184 4.136 4.320 0.000 0.000 0.216 19 A C 2.262 179.868 177.584 0.036 0.000 1.186 19 A CA 1.827 53.868 52.037 0.007 0.000 0.620 19 A CB -0.507 18.496 19.000 0.005 0.000 0.822 19 A HN 0.548 nan 8.150 nan 0.000 0.443 20 R N -0.723 119.813 120.500 0.060 0.000 2.096 20 R HA -0.172 4.168 4.340 0.000 0.000 0.235 20 R C 2.428 178.801 176.300 0.122 0.000 1.127 20 R CA 1.753 57.938 56.100 0.142 0.000 0.968 20 R CB -0.256 30.103 30.300 0.099 0.000 0.861 20 R HN 0.744 nan 8.270 nan 0.000 0.440 21 Q N -0.892 118.941 119.800 0.054 0.000 2.083 21 Q HA -0.232 4.108 4.340 0.000 0.000 0.198 21 Q C 1.890 177.863 176.000 -0.046 0.000 0.969 21 Q CA 1.920 57.730 55.803 0.012 0.000 0.838 21 Q CB -0.068 28.679 28.738 0.015 0.000 0.900 21 Q HN 0.537 nan 8.270 nan 0.000 0.436 22 H N 0.386 119.383 119.070 -0.123 0.000 2.326 22 H HA -0.068 4.488 4.556 0.001 0.000 0.301 22 H C 1.731 176.878 175.328 -0.302 0.000 1.081 22 H CA 2.130 58.081 56.048 -0.162 0.000 1.334 22 H CB 0.008 29.692 29.762 -0.131 0.000 1.385 22 H HN 0.279 nan 8.280 nan 0.000 0.504 23 N N 0.713 119.194 118.700 -0.366 0.000 2.036 23 N HA -0.203 4.537 4.740 0.000 0.000 0.195 23 N C 2.046 176.912 175.510 -1.072 0.000 1.037 23 N CA 1.413 53.867 53.050 -0.994 0.000 0.855 23 N CB -0.539 37.308 38.487 -1.067 0.000 1.033 23 N HN 0.397 nan 8.380 nan 0.000 0.423 24 R N 1.141 121.149 120.500 -0.819 0.000 2.119 24 R HA -0.114 4.226 4.340 0.000 0.000 0.246 24 R C 1.538 177.547 176.300 -0.486 0.000 1.146 24 R CA 1.370 57.054 56.100 -0.693 0.000 0.962 24 R CB 0.082 30.257 30.300 -0.208 0.000 0.863 24 R HN 0.157 nan 8.270 nan 0.000 0.442 25 K N 0.131 120.293 120.400 -0.397 0.000 2.148 25 K HA -0.088 4.232 4.320 0.000 0.000 0.204 25 K C 2.028 178.439 176.600 -0.315 0.000 1.050 25 K CA 0.715 56.818 56.287 -0.306 0.000 0.942 25 K CB -0.040 32.297 32.500 -0.272 0.000 0.724 25 K HN 0.263 nan 8.250 nan 0.000 0.446 26 I N 0.831 121.153 120.570 -0.413 0.000 2.286 26 I HA -0.180 3.990 4.170 0.000 0.000 0.245 26 I C 2.427 178.373 176.117 -0.285 0.000 1.104 26 I CA 0.839 61.971 61.300 -0.280 0.000 1.397 26 I CB -1.218 36.680 38.000 -0.170 0.000 1.072 26 I HN -0.186 nan 8.210 nan 0.000 0.417 27 V N 1.263 120.897 119.914 -0.467 0.000 2.282 27 V HA -0.290 3.830 4.120 0.000 0.000 0.249 27 V C 2.476 178.349 176.094 -0.369 0.000 1.057 27 V CA 1.882 63.773 62.300 -0.682 0.000 1.032 27 V CB -0.842 30.468 31.823 -0.855 0.000 0.645 27 V HN 0.425 nan 8.190 nan 0.000 0.447 28 E N -0.279 119.783 120.200 -0.231 0.000 2.058 28 E HA -0.291 4.059 4.350 0.000 0.000 0.194 28 E C 2.353 179.002 176.600 0.082 0.000 0.997 28 E CA 1.575 57.962 56.400 -0.021 0.000 0.801 28 E CB -0.223 29.443 29.700 -0.056 0.000 0.746 28 E HN 0.676 nan 8.360 nan 0.000 0.450 29 Q N -0.212 119.575 119.800 -0.021 0.000 2.084 29 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 29 Q C 1.997 178.039 176.000 0.070 0.000 0.978 29 Q CA 1.515 57.334 55.803 0.026 0.000 0.844 29 Q CB -0.278 28.444 28.738 -0.027 0.000 0.898 29 Q HN 0.395 nan 8.270 nan 0.000 0.426 30 Y N 0.527 120.762 120.300 -0.109 0.000 2.114 30 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 30 Y C 2.044 177.922 175.900 -0.036 0.000 1.165 30 Y CA 1.333 59.388 58.100 -0.074 0.000 1.148 30 Y CB 0.129 38.474 38.460 -0.191 0.000 0.972 30 Y HN 0.095 nan 8.280 nan 0.000 0.504 31 M N -0.916 118.749 119.600 0.108 0.000 2.492 31 M HA -0.116 4.364 4.480 0.000 0.000 0.262 31 M C 1.094 177.319 176.300 -0.125 0.000 1.090 31 M CA 1.341 56.605 55.300 -0.061 0.000 1.110 31 M CB -0.849 31.593 32.600 -0.264 0.000 1.407 31 M HN 0.423 nan 8.290 nan 0.000 0.470 32 H N -0.807 118.321 119.070 0.096 0.000 2.551 32 H HA 0.198 4.755 4.556 0.000 0.000 0.271 32 H C 0.051 175.420 175.328 0.067 0.000 0.984 32 H CA 0.186 56.283 56.048 0.082 0.000 1.164 32 H CB 0.327 30.105 29.762 0.027 0.000 1.437 32 H HN 0.138 nan 8.280 nan 0.000 0.550 33 T N 2.820 117.441 114.554 0.112 0.000 2.779 33 T HA 0.290 4.640 4.350 0.000 0.000 0.296 33 T C 0.683 175.423 174.700 0.067 0.000 0.938 33 T CA 0.030 62.166 62.100 0.061 0.000 1.119 33 T CB 0.959 69.817 68.868 -0.016 0.000 0.891 33 T HN 0.247 nan 8.240 nan 0.000 0.526 34 R N 1.422 121.957 120.500 0.059 0.000 2.867 34 R HA 0.680 5.021 4.340 0.000 0.000 0.268 34 R C 0.941 177.265 176.300 0.039 0.000 1.014 34 R CA -0.609 55.520 56.100 0.049 0.000 0.946 34 R CB 1.746 32.071 30.300 0.041 0.000 1.208 34 R HN 0.819 nan 8.270 nan 0.000 0.477 35 G N 1.263 110.085 108.800 0.037 0.000 2.596 35 G HA2 -0.349 3.612 3.960 0.000 0.000 0.295 35 G HA3 -0.349 3.612 3.960 0.000 0.000 0.295 35 G C 0.578 175.498 174.900 0.033 0.000 1.240 35 G CA 0.432 45.551 45.100 0.032 0.000 0.985 35 G HN 0.634 nan 8.290 nan 0.000 0.555 36 E N 0.740 120.958 120.200 0.029 0.000 2.268 36 E HA 0.028 4.378 4.350 0.000 0.000 0.195 36 E C 2.857 179.481 176.600 0.040 0.000 0.995 36 E CA 1.390 57.809 56.400 0.032 0.000 0.836 36 E CB -0.555 29.160 29.700 0.026 0.000 0.763 36 E HN 0.814 nan 8.360 nan 0.000 0.491 37 A N 1.389 124.231 122.820 0.037 0.000 2.019 37 A HA -0.183 4.137 4.320 0.000 0.000 0.219 37 A C 2.105 179.719 177.584 0.050 0.000 1.164 37 A CA 1.046 53.107 52.037 0.040 0.000 0.644 37 A CB -0.425 18.595 19.000 0.033 0.000 0.805 37 A HN 0.114 nan 8.150 nan 0.000 0.449 38 R N -0.474 120.056 120.500 0.049 0.000 2.200 38 R HA -0.053 4.288 4.340 0.000 0.000 0.234 38 R C 1.585 177.945 176.300 0.100 0.000 1.127 38 R CA 1.195 57.330 56.100 0.057 0.000 0.989 38 R CB -0.469 29.861 30.300 0.050 0.000 0.869 38 R HN 0.534 nan 8.270 nan 0.000 0.459 39 L N 0.285 121.568 121.223 0.099 0.000 2.376 39 L HA -0.111 4.229 4.340 0.000 0.000 0.219 39 L C 1.481 178.499 176.870 0.247 0.000 1.133 39 L CA 1.190 56.109 54.840 0.133 0.000 0.816 39 L CB -0.069 42.045 42.059 0.092 0.000 0.933 39 L HN 0.108 nan 8.230 nan 0.000 0.449 40 K N -0.674 119.836 120.400 0.184 0.000 2.387 40 K HA 0.093 4.413 4.320 0.000 0.000 0.203 40 K C 1.673 178.284 176.600 0.018 0.000 1.030 40 K CA -0.211 56.135 56.287 0.097 0.000 1.099 40 K CB 0.507 33.019 32.500 0.021 0.000 0.863 40 K HN 0.079 nan 8.250 nan 0.000 0.529 41 R N 1.434 122.025 120.500 0.153 0.000 2.148 41 R HA -0.130 4.210 4.340 0.000 0.000 0.227 41 R C 2.223 178.707 176.300 0.307 0.000 1.103 41 R CA 1.352 57.548 56.100 0.161 0.000 0.983 41 R CB -0.125 30.235 30.300 0.100 0.000 0.874 41 R HN 0.394 nan 8.270 nan 0.000 0.451 42 H N 0.177 119.373 119.070 0.209 0.000 2.460 42 H HA -0.151 4.405 4.556 0.000 0.000 0.297 42 H C 1.706 177.204 175.328 0.283 0.000 1.103 42 H CA 1.186 57.365 56.048 0.219 0.000 1.292 42 H CB -0.653 29.138 29.762 0.048 0.000 1.376 42 H HN 0.289 nan 8.280 nan 0.000 0.531 43 L N 0.678 121.747 121.223 -0.256 0.000 2.450 43 L HA -0.075 4.266 4.340 0.000 0.000 0.224 43 L C 2.298 179.205 176.870 0.062 0.000 1.149 43 L CA 0.403 55.171 54.840 -0.120 0.000 0.816 43 L CB -0.282 41.659 42.059 -0.197 0.000 0.932 43 L HN 0.219 nan 8.230 nan 0.000 0.449 44 L N -1.452 119.863 121.223 0.154 0.000 2.554 44 L HA 0.049 4.389 4.340 0.000 0.000 0.226 44 L C 0.439 177.302 176.870 -0.012 0.000 1.137 44 L CA 0.078 54.963 54.840 0.075 0.000 0.863 44 L CB -0.163 41.924 42.059 0.046 0.000 0.985 44 L HN 0.048 nan 8.230 nan 0.000 0.451 45 F N -0.006 119.976 119.950 0.053 0.000 2.399 45 F HA 0.212 4.740 4.527 0.000 0.000 0.328 45 F C 1.388 177.204 175.800 0.027 0.000 1.084 45 F CA -0.954 57.063 58.000 0.029 0.000 1.053 45 F CB 1.027 40.059 39.000 0.054 0.000 1.209 45 F HN -0.135 nan 8.300 nan 0.000 0.502 46 T N -1.742 112.923 114.554 0.184 0.000 2.795 46 T HA 0.037 4.387 4.350 0.000 0.000 0.314 46 T C 1.028 175.810 174.700 0.136 0.000 1.069 46 T CA -0.438 61.735 62.100 0.121 0.000 1.071 46 T CB 0.954 69.867 68.868 0.074 0.000 0.988 46 T HN 0.738 nan 8.240 nan 0.000 0.543 47 E N 0.964 121.219 120.200 0.092 0.000 2.118 47 E HA -0.200 4.151 4.350 0.000 0.000 0.195 47 E C 1.308 177.946 176.600 0.063 0.000 0.992 47 E CA 1.869 58.316 56.400 0.078 0.000 0.804 47 E CB -0.347 29.386 29.700 0.055 0.000 0.741 47 E HN 0.859 nan 8.360 nan 0.000 0.458 48 D N -0.658 119.775 120.400 0.054 0.000 2.395 48 D HA 0.132 4.773 4.640 0.000 0.000 0.226 48 D C 0.572 176.899 176.300 0.044 0.000 1.146 48 D CA 0.125 54.147 54.000 0.037 0.000 0.830 48 D CB -0.475 40.340 40.800 0.025 0.000 0.958 48 D HN 0.169 nan 8.370 nan 0.000 0.501 49 G N -0.045 108.809 108.800 0.089 0.000 2.491 49 G HA2 0.384 4.344 3.960 0.000 0.000 0.242 49 G HA3 0.384 4.344 3.960 0.000 0.000 0.242 49 G C -0.263 174.678 174.900 0.069 0.000 1.266 49 G CA -0.298 44.897 45.100 0.158 0.000 0.844 49 G HN 0.131 nan 8.290 nan 0.000 0.571 50 V N 1.002 120.971 119.914 0.092 0.000 2.628 50 V HA 0.869 4.989 4.120 0.000 0.000 0.306 50 V C 0.769 176.909 176.094 0.078 0.000 1.045 50 V CA 0.087 62.408 62.300 0.036 0.000 0.905 50 V CB 1.667 33.533 31.823 0.071 0.000 0.997 50 V HN 1.133 nan 8.190 nan 0.000 0.436 51 G N 1.046 109.840 108.800 -0.010 0.000 2.680 51 G HA2 0.891 4.852 3.960 0.000 0.000 0.290 51 G HA3 0.891 4.852 3.960 0.000 0.000 0.290 51 G C -0.390 174.564 174.900 0.090 0.000 1.355 51 G CA -0.152 44.970 45.100 0.037 0.000 0.903 51 G HN 1.400 nan 8.290 nan 0.000 0.474 52 G N -1.576 107.312 108.800 0.147 0.000 2.340 52 G HA2 0.475 4.435 3.960 0.000 0.000 0.282 52 G HA3 0.475 4.435 3.960 0.000 0.000 0.282 52 G C -2.009 173.056 174.900 0.276 0.000 1.312 52 G CA -0.260 44.927 45.100 0.144 0.000 0.942 52 G HN 1.534 nan 8.290 nan 0.000 0.495 53 L N 0.627 121.948 121.223 0.163 0.000 2.287 53 L HA 0.697 5.037 4.340 0.000 0.000 0.287 53 L C 0.459 177.364 176.870 0.058 0.000 1.022 53 L CA -0.752 54.166 54.840 0.129 0.000 0.814 53 L CB 0.901 43.016 42.059 0.093 0.000 1.217 53 L HN 0.715 nan 8.230 nan 0.000 0.420 54 W N 2.786 123.879 121.300 -0.345 0.000 3.114 54 W HA 0.102 4.763 4.660 0.000 0.000 0.279 54 W C 0.103 176.532 176.519 -0.150 0.000 1.277 54 W CA 0.283 57.424 57.345 -0.340 0.000 1.630 54 W CB 0.534 29.582 29.460 -0.687 0.000 1.087 54 W HN 0.578 nan 8.180 nan 0.000 0.637 55 T N -0.484 114.105 114.554 0.058 0.000 2.963 55 T HA 0.393 4.744 4.350 0.000 0.000 0.343 55 T C -0.061 174.668 174.700 0.049 0.000 1.146 55 T CA -0.322 61.836 62.100 0.097 0.000 1.016 55 T CB 1.318 70.278 68.868 0.154 0.000 1.046 55 T HN -0.096 nan 8.240 nan 0.000 0.496 56 T N -0.784 113.787 114.554 0.028 0.000 2.916 56 T HA 0.452 4.802 4.350 0.000 0.000 0.292 56 T C 0.770 175.508 174.700 0.063 0.000 1.064 56 T CA -0.494 61.626 62.100 0.034 0.000 1.011 56 T CB 1.750 70.620 68.868 0.003 0.000 1.152 56 T HN 0.390 nan 8.240 nan 0.000 0.510 57 D N 0.743 121.216 120.400 0.122 0.000 2.218 57 D HA -0.160 4.480 4.640 0.000 0.000 0.204 57 D C 1.997 178.372 176.300 0.124 0.000 0.976 57 D CA 1.472 55.594 54.000 0.203 0.000 0.853 57 D CB -0.287 40.749 40.800 0.392 0.000 0.939 57 D HN 0.543 nan 8.370 nan 0.000 0.481 58 S N -1.268 114.477 115.700 0.075 0.000 2.461 58 S HA 0.201 4.671 4.470 0.000 0.000 0.228 58 S C 2.095 176.707 174.600 0.019 0.000 1.005 58 S CA 0.592 58.814 58.200 0.037 0.000 0.942 58 S CB -0.482 62.722 63.200 0.007 0.000 0.776 58 S HN 0.721 nan 8.310 nan 0.000 0.514 59 G N 0.026 108.837 108.800 0.018 0.000 2.199 59 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 59 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 59 G C -0.084 174.793 174.900 -0.037 0.000 0.982 59 G CA 0.272 45.377 45.100 0.008 0.000 0.632 59 G HN 0.565 nan 8.290 nan 0.000 0.529 60 Q N 0.584 120.337 119.800 -0.079 0.000 2.266 60 Q HA 0.563 4.903 4.340 0.000 0.000 0.261 60 Q C -2.420 173.425 176.000 -0.258 0.000 0.985 60 Q CA -2.067 53.646 55.803 -0.149 0.000 0.873 60 Q CB 1.540 30.198 28.738 -0.134 0.000 1.306 60 Q HN 0.204 nan 8.270 nan 0.000 0.447 61 P HA 0.164 nan 4.420 nan 0.000 0.269 61 P C -0.377 176.611 177.300 -0.520 0.000 1.215 61 P CA 0.006 62.676 63.100 -0.716 0.000 0.780 61 P CB 0.528 31.283 31.700 -1.575 0.000 0.898 62 I N 1.402 121.712 120.570 -0.433 0.000 2.287 62 I HA 0.383 4.553 4.170 0.000 0.000 0.290 62 I C 0.237 176.134 176.117 -0.368 0.000 1.069 62 I CA -0.306 60.799 61.300 -0.324 0.000 1.237 62 I CB 0.354 38.229 38.000 -0.209 0.000 1.418 62 I HN 0.265 nan 8.210 nan 0.000 0.481 63 A N 8.033 130.635 122.820 -0.363 0.000 2.273 63 A HA 0.761 5.081 4.320 0.000 0.000 0.315 63 A C -0.557 176.922 177.584 -0.176 0.000 1.256 63 A CA -0.441 51.443 52.037 -0.255 0.000 0.851 63 A CB 0.460 19.300 19.000 -0.266 0.000 1.172 63 A HN 0.649 nan 8.150 nan 0.000 0.508 64 I N 2.152 122.623 120.570 -0.165 0.000 2.321 64 I HA 0.426 4.596 4.170 0.000 0.000 0.291 64 I C 0.550 176.585 176.117 -0.136 0.000 0.998 64 I CA -0.092 61.091 61.300 -0.195 0.000 1.227 64 I CB 1.417 39.227 38.000 -0.317 0.000 1.368 64 I HN 0.693 nan 8.210 nan 0.000 0.466 65 R N 5.087 125.524 120.500 -0.106 0.000 2.393 65 R HA 0.734 5.074 4.340 0.000 0.000 0.315 65 R C -0.497 175.762 176.300 -0.068 0.000 0.952 65 R CA -0.311 55.748 56.100 -0.070 0.000 0.842 65 R CB 1.394 31.668 30.300 -0.045 0.000 1.163 65 R HN 0.904 nan 8.270 nan 0.000 0.450 66 G N 2.810 111.572 108.800 -0.064 0.000 2.770 66 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 66 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 66 G C -0.022 174.845 174.900 -0.056 0.000 1.180 66 G CA -0.208 44.869 45.100 -0.038 0.000 0.767 66 G HN 0.710 nan 8.290 nan 0.000 0.646 67 R N 0.371 120.876 120.500 0.008 0.000 2.096 67 R HA -0.093 4.247 4.340 0.000 0.000 0.235 67 R C 2.062 178.388 176.300 0.043 0.000 1.127 67 R CA 2.030 58.167 56.100 0.061 0.000 0.968 67 R CB -0.152 30.240 30.300 0.153 0.000 0.861 67 R HN 0.616 nan 8.270 nan 0.000 0.440 68 E N 0.640 120.848 120.200 0.013 0.000 2.106 68 E HA -0.132 4.219 4.350 0.000 0.000 0.192 68 E C 1.844 178.383 176.600 -0.101 0.000 0.984 68 E CA 0.872 57.246 56.400 -0.043 0.000 0.806 68 E CB -0.006 29.688 29.700 -0.010 0.000 0.750 68 E HN 0.293 nan 8.360 nan 0.000 0.458 69 K N 0.569 120.921 120.400 -0.080 0.000 2.155 69 K HA 0.011 4.331 4.320 0.000 0.000 0.203 69 K C 2.353 178.898 176.600 -0.092 0.000 1.052 69 K CA 0.304 56.542 56.287 -0.082 0.000 0.948 69 K CB -0.176 32.277 32.500 -0.078 0.000 0.728 69 K HN 0.161 nan 8.250 nan 0.000 0.448 70 L N 0.084 121.224 121.223 -0.138 0.000 2.083 70 L HA -0.125 4.215 4.340 0.000 0.000 0.209 70 L C 2.453 179.246 176.870 -0.127 0.000 1.083 70 L CA 1.381 56.130 54.840 -0.150 0.000 0.752 70 L CB -0.693 41.171 42.059 -0.325 0.000 0.899 70 L HN 0.262 nan 8.230 nan 0.000 0.433 71 G N -0.590 107.995 108.800 -0.358 0.000 2.408 71 G HA2 -0.195 3.766 3.960 0.000 0.000 0.217 71 G HA3 -0.195 3.766 3.960 0.000 0.000 0.217 71 G C 1.418 176.183 174.900 -0.226 0.000 1.150 71 G CA 0.393 45.123 45.100 -0.617 0.000 0.776 71 G HN 0.413 nan 8.290 nan 0.000 0.542 72 E N -0.393 119.727 120.200 -0.134 0.000 2.106 72 E HA -0.114 4.236 4.350 0.000 0.000 0.192 72 E C 2.123 178.740 176.600 0.029 0.000 0.984 72 E CA 0.892 57.265 56.400 -0.044 0.000 0.806 72 E CB -0.205 29.474 29.700 -0.036 0.000 0.750 72 E HN 0.613 nan 8.360 nan 0.000 0.458 73 H N 0.751 119.803 119.070 -0.030 0.000 2.421 73 H HA -0.025 4.531 4.556 0.000 0.000 0.298 73 H C 1.861 177.288 175.328 0.165 0.000 1.087 73 H CA 1.556 57.635 56.048 0.052 0.000 1.330 73 H CB -0.036 29.723 29.762 -0.005 0.000 1.388 73 H HN 0.159 nan 8.280 nan 0.000 0.526 74 A N -0.145 122.713 122.820 0.064 0.000 1.972 74 A HA -0.098 4.222 4.320 0.000 0.000 0.219 74 A C 2.611 180.203 177.584 0.014 0.000 1.169 74 A CA 1.476 53.542 52.037 0.050 0.000 0.635 74 A CB -0.794 18.252 19.000 0.077 0.000 0.810 74 A HN 0.330 nan 8.150 nan 0.000 0.446 75 V N -1.986 117.938 119.914 0.017 0.000 2.295 75 V HA -0.272 3.849 4.120 0.000 0.000 0.246 75 V C 2.195 178.300 176.094 0.018 0.000 1.049 75 V CA 1.934 64.244 62.300 0.017 0.000 1.024 75 V CB -1.071 30.765 31.823 0.023 0.000 0.648 75 V HN 0.891 nan 8.190 nan 0.000 0.447 76 W N 0.898 122.106 121.300 -0.154 0.000 2.358 76 W HA -0.240 4.421 4.660 0.000 0.000 0.303 76 W C 2.953 179.386 176.519 -0.142 0.000 1.208 76 W CA 2.071 59.317 57.345 -0.166 0.000 1.274 76 W CB -0.402 28.926 29.460 -0.220 0.000 1.138 76 W HN 0.199 nan 8.180 nan 0.000 0.515 77 S N 0.143 115.786 115.700 -0.095 0.000 2.368 77 S HA -0.240 4.230 4.470 0.000 0.000 0.225 77 S C 1.948 176.480 174.600 -0.113 0.000 1.030 77 S CA 1.625 59.737 58.200 -0.147 0.000 0.999 77 S CB -0.784 62.436 63.200 0.034 0.000 0.844 77 S HN 0.287 nan 8.310 nan 0.000 0.459 78 L N 2.079 123.256 121.223 -0.077 0.000 2.131 78 L HA -0.078 4.262 4.340 0.000 0.000 0.210 78 L C 2.572 179.382 176.870 -0.100 0.000 1.092 78 L CA 2.253 57.066 54.840 -0.045 0.000 0.759 78 L CB -0.792 41.259 42.059 -0.014 0.000 0.903 78 L HN 0.641 nan 8.230 nan 0.000 0.435 79 Q N -2.703 116.985 119.800 -0.187 0.000 2.137 79 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 79 Q C 2.200 178.013 176.000 -0.311 0.000 0.960 79 Q CA 1.742 57.419 55.803 -0.211 0.000 0.847 79 Q CB -0.859 27.763 28.738 -0.192 0.000 0.915 79 Q HN 0.455 nan 8.270 nan 0.000 0.448 80 C N -0.102 118.872 119.300 -0.544 0.000 2.464 80 C HA 0.167 4.627 4.460 0.000 0.000 0.278 80 C C 0.271 174.742 174.990 -0.865 0.000 1.375 80 C CA -0.096 58.477 59.018 -0.741 0.000 1.761 80 C CB -0.589 26.437 27.740 -1.190 0.000 1.944 80 C HN 0.436 nan 8.230 nan 0.000 0.509 81 F N 0.867 120.696 119.950 -0.201 0.000 2.622 81 F HA 0.304 4.831 4.527 0.000 0.000 0.338 81 F C -1.638 174.152 175.800 -0.016 0.000 1.334 81 F CA -1.690 56.261 58.000 -0.082 0.000 1.179 81 F CB 0.339 39.220 39.000 -0.197 0.000 1.471 81 F HN 0.010 nan 8.300 nan 0.000 0.576 82 P HA -0.104 nan 4.420 nan 0.000 0.221 82 P C 0.468 177.818 177.300 0.083 0.000 1.150 82 P CA 1.350 64.484 63.100 0.057 0.000 0.800 82 P CB 0.240 31.945 31.700 0.009 0.000 0.787 83 D N -3.104 117.369 120.400 0.120 0.000 2.623 83 D HA -0.029 4.611 4.640 0.000 0.000 0.252 83 D C -0.095 176.252 176.300 0.079 0.000 1.294 83 D CA -0.900 53.146 54.000 0.076 0.000 0.824 83 D CB -1.028 39.793 40.800 0.035 0.000 1.070 83 D HN 0.162 nan 8.370 nan 0.000 0.487 84 W N 2.181 123.427 121.300 -0.090 0.000 2.193 84 W HA 0.349 5.009 4.660 0.000 0.000 0.338 84 W C -0.760 175.588 176.519 -0.285 0.000 1.310 84 W CA -0.122 57.096 57.345 -0.212 0.000 1.243 84 W CB 1.238 30.500 29.460 -0.330 0.000 1.165 84 W HN -0.109 nan 8.180 nan 0.000 0.566 85 V N 3.778 123.103 119.914 -0.983 0.000 2.638 85 V HA 0.478 4.598 4.120 0.000 0.000 0.306 85 V C -1.200 174.351 176.094 -0.906 0.000 1.052 85 V CA -1.451 60.432 62.300 -0.695 0.000 0.885 85 V CB 0.803 32.407 31.823 -0.364 0.000 0.999 85 V HN 0.570 nan 8.190 nan 0.000 0.424 86 W N 2.588 123.708 121.300 -0.300 0.000 2.316 86 W HA 0.713 5.373 4.660 0.000 0.000 0.321 86 W C 0.712 177.129 176.519 -0.171 0.000 1.203 86 W CA 0.214 57.440 57.345 -0.197 0.000 1.214 86 W CB 1.772 31.174 29.460 -0.097 0.000 1.169 86 W HN 0.938 nan 8.180 nan 0.000 0.561 87 T N -1.952 112.680 114.554 0.130 0.000 2.865 87 T HA 0.370 4.720 4.350 0.000 0.000 0.294 87 T C -0.609 174.154 174.700 0.105 0.000 1.119 87 T CA -0.875 61.267 62.100 0.070 0.000 1.007 87 T CB 1.520 70.394 68.868 0.011 0.000 1.225 87 T HN 0.475 nan 8.240 nan 0.000 0.515 88 D N -0.067 120.384 120.400 0.084 0.000 2.689 88 D HA -0.126 4.515 4.640 0.000 0.000 0.237 88 D C -0.433 175.923 176.300 0.095 0.000 1.148 88 D CA 0.619 54.674 54.000 0.091 0.000 0.656 88 D CB -1.604 39.262 40.800 0.110 0.000 1.050 88 D HN 0.709 nan 8.370 nan 0.000 0.426 89 I N 0.409 121.024 120.570 0.075 0.000 2.471 89 I HA 0.113 4.284 4.170 0.000 0.000 0.286 89 I C 0.732 176.863 176.117 0.023 0.000 1.079 89 I CA 0.199 61.529 61.300 0.050 0.000 1.398 89 I CB 0.897 38.902 38.000 0.008 0.000 1.403 89 I HN 0.070 nan 8.210 nan 0.000 0.530 90 Q N 6.992 126.796 119.800 0.006 0.000 2.310 90 Q HA 0.559 4.899 4.340 0.000 0.000 0.270 90 Q C -1.285 174.582 176.000 -0.221 0.000 1.025 90 Q CA -0.496 55.218 55.803 -0.149 0.000 0.772 90 Q CB 1.577 30.211 28.738 -0.173 0.000 1.253 90 Q HN 0.584 nan 8.270 nan 0.000 0.450 91 I N 4.159 124.578 120.570 -0.252 0.000 2.353 91 I HA 0.344 4.514 4.170 0.000 0.000 0.293 91 I C -0.880 175.082 176.117 -0.257 0.000 0.992 91 I CA -0.527 60.716 61.300 -0.096 0.000 1.268 91 I CB 0.811 38.811 38.000 0.001 0.000 1.387 91 I HN 0.584 nan 8.210 nan 0.000 0.478 92 F N 4.428 124.538 119.950 0.267 0.000 2.403 92 F HA 0.367 4.894 4.527 0.000 0.000 0.355 92 F C 0.511 176.418 175.800 0.179 0.000 1.119 92 F CA -0.724 57.396 58.000 0.201 0.000 1.007 92 F CB 0.959 40.074 39.000 0.191 0.000 1.194 92 F HN 0.431 nan 8.300 nan 0.000 0.443 93 E N 1.196 121.501 120.200 0.174 0.000 2.392 93 E HA 0.425 4.775 4.350 0.000 0.000 0.256 93 E C 0.142 176.676 176.600 -0.111 0.000 1.145 93 E CA -0.304 55.980 56.400 -0.192 0.000 0.929 93 E CB 1.065 30.710 29.700 -0.091 0.000 0.998 93 E HN 0.627 nan 8.360 nan 0.000 0.442 94 T N -2.617 111.791 114.554 -0.243 0.000 2.831 94 T HA 0.044 4.394 4.350 0.000 0.000 0.287 94 T C 0.906 175.541 174.700 -0.108 0.000 1.070 94 T CA -0.854 61.178 62.100 -0.112 0.000 1.010 94 T CB 1.333 70.150 68.868 -0.087 0.000 1.264 94 T HN 0.525 nan 8.240 nan 0.000 0.532 95 Q N 0.266 120.023 119.800 -0.073 0.000 2.364 95 Q HA -0.096 4.245 4.340 0.000 0.000 0.209 95 Q C -0.078 175.908 176.000 -0.023 0.000 0.977 95 Q CA 1.238 57.013 55.803 -0.046 0.000 0.885 95 Q CB -0.483 28.230 28.738 -0.042 0.000 0.941 95 Q HN 0.694 nan 8.270 nan 0.000 0.464 96 D N 2.375 122.770 120.400 -0.008 0.000 2.347 96 D HA 0.144 4.784 4.640 0.000 0.000 0.235 96 D C -1.763 174.550 176.300 0.021 0.000 1.149 96 D CA -2.509 51.530 54.000 0.064 0.000 0.850 96 D CB 1.629 42.547 40.800 0.196 0.000 1.061 96 D HN -0.047 nan 8.370 nan 0.000 0.487 97 P HA -0.054 nan 4.420 nan 0.000 0.228 97 P C 0.321 177.675 177.300 0.090 0.000 1.151 97 P CA 0.490 63.594 63.100 0.007 0.000 0.770 97 P CB 0.486 32.207 31.700 0.034 0.000 0.786 98 N N -1.824 116.976 118.700 0.168 0.000 2.235 98 N HA 0.024 4.765 4.740 0.000 0.000 0.209 98 N C -0.612 175.176 175.510 0.464 0.000 1.122 98 N CA 0.135 53.369 53.050 0.307 0.000 0.845 98 N CB 0.130 38.756 38.487 0.232 0.000 1.004 98 N HN 0.202 nan 8.380 nan 0.000 0.499 99 W N 0.797 122.175 121.300 0.129 0.000 2.968 99 W HA 0.414 5.075 4.660 0.001 0.000 0.337 99 W C -1.875 174.598 176.519 -0.077 0.000 1.060 99 W CA -1.199 56.213 57.345 0.112 0.000 1.240 99 W CB 0.179 29.666 29.460 0.045 0.000 1.370 99 W HN -0.266 nan 8.180 nan 0.000 0.459 100 F N 3.746 123.997 119.950 0.502 0.000 2.577 100 F HA 0.580 5.107 4.527 0.000 0.000 0.318 100 F C -0.656 175.273 175.800 0.214 0.000 1.065 100 F CA -0.707 57.509 58.000 0.360 0.000 0.929 100 F CB 1.465 40.642 39.000 0.295 0.000 1.237 100 F HN 0.089 nan 8.300 nan 0.000 0.468 101 W N 1.135 122.749 121.300 0.522 0.000 2.761 101 W HA 0.793 5.453 4.660 0.001 0.000 0.340 101 W C -1.407 175.434 176.519 0.535 0.000 1.072 101 W CA -0.851 56.765 57.345 0.451 0.000 1.215 101 W CB 1.846 31.437 29.460 0.219 0.000 1.420 101 W HN 0.123 nan 8.180 nan 0.000 0.519 102 V N 1.716 122.045 119.914 0.692 0.000 2.588 102 V HA 0.325 4.445 4.120 0.000 0.000 0.304 102 V C -0.702 175.689 176.094 0.496 0.000 1.042 102 V CA -1.194 61.418 62.300 0.520 0.000 0.877 102 V CB 1.683 33.719 31.823 0.355 0.000 0.996 102 V HN 0.541 nan 8.190 nan 0.000 0.425 103 E N 3.599 124.072 120.200 0.455 0.000 2.166 103 E HA 0.711 5.061 4.350 0.000 0.000 0.275 103 E C -0.808 175.910 176.600 0.197 0.000 0.941 103 E CA -0.355 56.240 56.400 0.326 0.000 0.784 103 E CB 1.662 31.619 29.700 0.427 0.000 1.115 103 E HN 0.989 nan 8.360 nan 0.000 0.399 104 C N 2.127 121.492 119.300 0.108 0.000 3.320 104 C HA 0.689 5.149 4.460 0.000 0.000 0.335 104 C C -1.036 174.082 174.990 0.213 0.000 1.430 104 C CA -1.102 58.012 59.018 0.160 0.000 1.271 104 C CB 1.332 29.174 27.740 0.169 0.000 1.609 104 C HN 0.710 nan 8.230 nan 0.000 0.457 105 R N 0.506 121.182 120.500 0.295 0.000 2.856 105 R HA 0.873 5.213 4.340 0.000 0.000 0.258 105 R C -0.025 176.550 176.300 0.458 0.000 1.066 105 R CA 0.062 56.393 56.100 0.385 0.000 1.045 105 R CB 1.737 32.168 30.300 0.218 0.000 1.178 105 R HN 1.377 nan 8.270 nan 0.000 0.499 106 G N -0.319 108.733 108.800 0.421 0.000 2.698 106 G HA2 0.461 4.422 3.960 0.000 0.000 0.293 106 G HA3 0.461 4.422 3.960 0.000 0.000 0.293 106 G C -1.673 172.860 174.900 -0.612 0.000 1.437 106 G CA -0.336 44.663 45.100 -0.168 0.000 0.852 106 G HN 0.454 nan 8.290 nan 0.000 0.499 107 E N -0.551 118.825 120.200 -1.374 0.000 2.392 107 E HA 0.682 5.033 4.350 0.000 0.000 0.279 107 E C -0.391 175.584 176.600 -1.042 0.000 0.964 107 E CA -0.447 55.399 56.400 -0.923 0.000 0.777 107 E CB 2.383 31.840 29.700 -0.406 0.000 1.249 107 E HN 1.525 nan 8.360 nan 0.000 0.449 108 G N 0.669 109.316 108.800 -0.254 0.000 2.321 108 G HA2 0.465 4.425 3.960 0.000 0.000 0.298 108 G HA3 0.465 4.425 3.960 0.000 0.000 0.298 108 G C -1.230 173.855 174.900 0.308 0.000 1.385 108 G CA -0.355 44.787 45.100 0.070 0.000 0.856 108 G HN 0.659 nan 8.290 nan 0.000 0.584 109 A N -0.515 122.436 122.820 0.219 0.000 2.483 109 A HA 0.588 4.908 4.320 0.000 0.000 0.238 109 A C 0.140 177.825 177.584 0.170 0.000 1.070 109 A CA 0.285 52.421 52.037 0.164 0.000 0.770 109 A CB 0.315 19.355 19.000 0.066 0.000 1.008 109 A HN 1.614 nan 8.150 nan 0.000 0.497 110 I N 2.560 123.138 120.570 0.013 0.000 2.418 110 I HA 0.521 4.691 4.170 0.000 0.000 0.287 110 I C -1.158 174.778 176.117 -0.302 0.000 1.008 110 I CA -0.654 60.467 61.300 -0.298 0.000 1.104 110 I CB 1.669 39.459 38.000 -0.350 0.000 1.264 110 I HN 0.284 nan 8.210 nan 0.000 0.438 111 V N 8.190 127.903 119.914 -0.335 0.000 2.320 111 V HA 0.373 4.493 4.120 0.000 0.000 0.268 111 V C -0.467 175.658 176.094 0.052 0.000 1.021 111 V CA -0.353 61.874 62.300 -0.121 0.000 0.813 111 V CB 0.305 32.052 31.823 -0.127 0.000 1.054 111 V HN 0.520 nan 8.190 nan 0.000 0.444 112 F N 3.948 123.813 119.950 -0.142 0.000 2.427 112 F HA 0.482 5.009 4.527 0.000 0.000 0.346 112 F C -1.983 173.878 175.800 0.102 0.000 1.120 112 F CA -2.682 55.308 58.000 -0.016 0.000 1.033 112 F CB 2.509 41.555 39.000 0.076 0.000 1.126 112 F HN 0.281 nan 8.300 nan 0.000 0.462 113 P HA 0.109 nan 4.420 nan 0.000 0.263 113 P C 0.482 177.832 177.300 0.083 0.000 1.195 113 P CA 0.825 63.985 63.100 0.099 0.000 0.762 113 P CB 0.612 32.335 31.700 0.039 0.000 0.799 114 G N 1.148 109.941 108.800 -0.011 0.000 2.179 114 G HA2 -0.195 3.766 3.960 0.000 0.000 0.220 114 G HA3 -0.195 3.766 3.960 0.000 0.000 0.220 114 G C -0.418 174.201 174.900 -0.469 0.000 0.990 114 G CA -0.477 44.491 45.100 -0.220 0.000 0.646 114 G HN 0.452 nan 8.290 nan 0.000 0.517 115 Y N -0.067 120.275 120.300 0.070 0.000 2.602 115 Y HA 0.641 5.191 4.550 0.000 0.000 0.342 115 Y C -2.147 173.771 175.900 0.029 0.000 1.029 115 Y CA -2.510 55.621 58.100 0.053 0.000 1.080 115 Y CB 1.152 39.654 38.460 0.070 0.000 1.284 115 Y HN -0.039 nan 8.280 nan 0.000 0.485 116 P HA 0.159 nan 4.420 nan 0.000 0.271 116 P C -0.632 176.714 177.300 0.077 0.000 1.218 116 P CA -0.607 62.552 63.100 0.099 0.000 0.780 116 P CB 0.577 32.323 31.700 0.076 0.000 0.901 117 R N 1.285 121.810 120.500 0.042 0.000 2.523 117 R HA 0.296 4.636 4.340 0.000 0.000 0.281 117 R C 0.274 176.580 176.300 0.010 0.000 0.969 117 R CA 0.716 56.823 56.100 0.012 0.000 1.093 117 R CB -0.370 29.935 30.300 0.007 0.000 0.917 117 R HN 0.744 nan 8.270 nan 0.000 0.408 118 G N 1.910 110.702 108.800 -0.012 0.000 2.818 118 G HA2 0.299 4.259 3.960 0.000 0.000 0.286 118 G HA3 0.299 4.259 3.960 0.000 0.000 0.286 118 G C -1.692 173.238 174.900 0.049 0.000 1.364 118 G CA -0.533 44.573 45.100 0.011 0.000 0.938 118 G HN 0.502 nan 8.290 nan 0.000 0.490 119 Q N -0.477 119.375 119.800 0.087 0.000 2.348 119 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 119 Q C -1.893 174.242 176.000 0.226 0.000 0.998 119 Q CA -0.768 55.114 55.803 0.132 0.000 0.831 119 Q CB 1.207 29.995 28.738 0.084 0.000 1.251 119 Q HN 0.490 nan 8.270 nan 0.000 0.456 120 Y N 4.077 124.471 120.300 0.157 0.000 2.341 120 Y HA 0.651 5.202 4.550 0.000 0.000 0.337 120 Y C -1.033 175.021 175.900 0.257 0.000 1.014 120 Y CA -0.924 57.313 58.100 0.228 0.000 1.111 120 Y CB 0.966 39.638 38.460 0.354 0.000 1.194 120 Y HN 0.668 nan 8.280 nan 0.000 0.462 121 R N 4.747 125.267 120.500 0.033 0.000 2.725 121 R HA 0.487 4.828 4.340 0.000 0.000 0.277 121 R C -1.406 174.785 176.300 -0.182 0.000 0.987 121 R CA -1.053 54.978 56.100 -0.114 0.000 0.901 121 R CB 2.569 32.859 30.300 -0.017 0.000 1.207 121 R HN 0.871 nan 8.270 nan 0.000 0.463 122 N N -0.704 117.928 118.700 -0.114 0.000 3.116 122 N HA 0.118 4.858 4.740 0.000 0.000 0.244 122 N C -1.850 173.606 175.510 -0.089 0.000 1.485 122 N CA -0.673 52.242 53.050 -0.224 0.000 0.884 122 N CB 1.946 40.042 38.487 -0.653 0.000 1.415 122 N HN 0.482 nan 8.380 nan 0.000 0.524 123 H N 1.344 120.239 119.070 -0.291 0.000 2.458 123 H HA 0.453 5.010 4.556 0.001 0.000 0.330 123 H C -1.419 173.745 175.328 -0.272 0.000 1.111 123 H CA 0.140 56.147 56.048 -0.067 0.000 1.245 123 H CB 0.536 30.291 29.762 -0.013 0.000 1.456 123 H HN 0.366 nan 8.280 nan 0.000 0.488 124 F N 3.629 123.436 119.950 -0.240 0.000 2.576 124 F HA 0.425 4.952 4.527 0.001 0.000 0.313 124 F C -0.580 175.141 175.800 -0.130 0.000 1.078 124 F CA -0.833 57.135 58.000 -0.054 0.000 0.921 124 F CB 1.859 40.914 39.000 0.091 0.000 1.232 124 F HN 0.288 nan 8.300 nan 0.000 0.459 125 L N 3.149 124.511 121.223 0.231 0.000 2.362 125 L HA 0.539 4.879 4.340 0.000 0.000 0.275 125 L C -0.838 176.193 176.870 0.268 0.000 0.998 125 L CA -0.687 54.337 54.840 0.307 0.000 0.820 125 L CB 1.831 44.085 42.059 0.326 0.000 1.270 125 L HN 0.577 nan 8.230 nan 0.000 0.415 126 H N 1.118 120.372 119.070 0.307 0.000 2.572 126 H HA 0.372 4.928 4.556 0.001 0.000 0.359 126 H C -0.908 174.344 175.328 -0.126 0.000 1.134 126 H CA -0.485 55.569 56.048 0.010 0.000 1.187 126 H CB 2.655 32.273 29.762 -0.241 0.000 1.597 126 H HN 0.482 nan 8.280 nan 0.000 0.524 127 S N 2.842 118.296 115.700 -0.410 0.000 2.451 127 S HA 0.551 5.022 4.470 0.000 0.000 0.301 127 S C -1.236 172.857 174.600 -0.844 0.000 1.116 127 S CA -0.565 57.122 58.200 -0.855 0.000 1.093 127 S CB 0.089 62.710 63.200 -0.966 0.000 1.017 127 S HN 0.387 nan 8.310 nan 0.000 0.482 128 F N 3.647 123.365 119.950 -0.387 0.000 2.539 128 F HA 0.524 5.051 4.527 0.000 0.000 0.328 128 F C 0.523 176.098 175.800 -0.374 0.000 1.148 128 F CA -0.707 57.043 58.000 -0.416 0.000 0.940 128 F CB 1.801 40.630 39.000 -0.285 0.000 1.194 128 F HN 0.389 nan 8.300 nan 0.000 0.438 129 R N 3.202 123.408 120.500 -0.490 0.000 2.514 129 R HA 0.648 4.988 4.340 0.000 0.000 0.301 129 R C -1.436 174.622 176.300 -0.403 0.000 0.962 129 R CA -0.783 55.042 56.100 -0.459 0.000 0.882 129 R CB 1.901 31.727 30.300 -0.790 0.000 1.143 129 R HN 0.448 nan 8.270 nan 0.000 0.452 130 F N 0.525 120.419 119.950 -0.095 0.000 2.523 130 F HA 0.398 4.926 4.527 0.000 0.000 0.329 130 F C 0.309 176.089 175.800 -0.033 0.000 1.061 130 F CA -0.598 57.376 58.000 -0.042 0.000 0.967 130 F CB 2.005 41.026 39.000 0.035 0.000 1.218 130 F HN 0.380 nan 8.300 nan 0.000 0.480 131 E N 1.644 121.949 120.200 0.175 0.000 2.313 131 E HA 0.199 4.550 4.350 0.000 0.000 0.280 131 E C -1.161 175.501 176.600 0.105 0.000 0.898 131 E CA -0.543 55.917 56.400 0.100 0.000 0.803 131 E CB 0.640 30.363 29.700 0.039 0.000 1.286 131 E HN 0.721 nan 8.360 nan 0.000 0.401 132 N N 3.115 121.864 118.700 0.081 0.000 2.740 132 N HA -0.222 4.518 4.740 0.000 0.000 0.248 132 N C 0.599 176.138 175.510 0.048 0.000 1.062 132 N CA 1.473 54.546 53.050 0.039 0.000 0.704 132 N CB -1.341 37.162 38.487 0.028 0.000 0.968 132 N HN 1.023 nan 8.380 nan 0.000 0.547 133 G N -1.495 107.369 108.800 0.106 0.000 2.168 133 G HA2 -0.324 3.637 3.960 0.000 0.000 0.263 133 G HA3 -0.324 3.637 3.960 0.000 0.000 0.263 133 G C 0.048 175.194 174.900 0.410 0.000 0.977 133 G CA 0.889 46.103 45.100 0.190 0.000 0.659 133 G HN 0.462 nan 8.290 nan 0.000 0.533 134 L N -0.181 121.225 121.223 0.305 0.000 2.319 134 L HA 0.644 4.985 4.340 0.000 0.000 0.267 134 L C 0.751 177.593 176.870 -0.047 0.000 1.011 134 L CA -1.482 53.459 54.840 0.168 0.000 0.818 134 L CB 1.750 43.860 42.059 0.086 0.000 1.316 134 L HN -0.027 nan 8.230 nan 0.000 0.432 135 I N 1.574 121.896 120.570 -0.414 0.000 2.436 135 I HA 0.027 4.197 4.170 0.000 0.000 0.289 135 I C 0.838 176.719 176.117 -0.393 0.000 1.083 135 I CA 0.108 60.907 61.300 -0.837 0.000 1.372 135 I CB 1.035 38.261 38.000 -1.290 0.000 1.408 135 I HN 0.610 nan 8.210 nan 0.000 0.516 136 K N 4.854 125.064 120.400 -0.317 0.000 2.211 136 K HA 0.129 4.450 4.320 0.000 0.000 0.201 136 K C 0.297 176.832 176.600 -0.108 0.000 1.052 136 K CA 0.853 57.065 56.287 -0.125 0.000 0.973 136 K CB 0.412 32.837 32.500 -0.126 0.000 0.766 136 K HN 0.628 nan 8.250 nan 0.000 0.466 137 E N 0.587 120.636 120.200 -0.251 0.000 2.349 137 E HA 0.048 4.398 4.350 0.000 0.000 0.290 137 E C -1.838 174.513 176.600 -0.415 0.000 0.901 137 E CA -0.516 55.735 56.400 -0.248 0.000 0.800 137 E CB 0.930 30.426 29.700 -0.340 0.000 1.303 137 E HN 0.037 nan 8.360 nan 0.000 0.397 138 Q N 4.698 124.315 119.800 -0.305 0.000 2.293 138 Q HA 0.422 4.762 4.340 0.000 0.000 0.261 138 Q C -1.286 174.389 176.000 -0.543 0.000 0.960 138 Q CA -0.380 55.089 55.803 -0.556 0.000 0.882 138 Q CB 1.175 29.666 28.738 -0.411 0.000 1.275 138 Q HN 0.597 nan 8.270 nan 0.000 0.445 139 R N 2.527 122.600 120.500 -0.711 0.000 2.575 139 R HA 0.365 4.705 4.340 0.000 0.000 0.293 139 R C -0.798 175.187 176.300 -0.526 0.000 0.983 139 R CA -0.638 54.980 56.100 -0.803 0.000 0.887 139 R CB 2.130 31.596 30.300 -1.390 0.000 1.184 139 R HN 0.578 nan 8.270 nan 0.000 0.445 140 E N 3.700 123.662 120.200 -0.397 0.000 2.166 140 E HA 0.321 4.671 4.350 0.000 0.000 0.275 140 E C -1.306 175.047 176.600 -0.411 0.000 0.941 140 E CA -0.567 55.623 56.400 -0.349 0.000 0.784 140 E CB 0.857 30.512 29.700 -0.075 0.000 1.115 140 E HN 0.332 nan 8.360 nan 0.000 0.399 141 F N 4.828 124.796 119.950 0.030 0.000 2.493 141 F HA 0.405 4.932 4.527 0.000 0.000 0.329 141 F C 0.026 175.883 175.800 0.097 0.000 1.126 141 F CA -0.808 57.264 58.000 0.120 0.000 0.937 141 F CB 1.396 40.482 39.000 0.143 0.000 1.146 141 F HN 0.459 nan 8.300 nan 0.000 0.442 142 M N 0.722 120.441 119.600 0.198 0.000 3.079 142 M HA 0.532 5.012 4.480 0.000 0.000 0.277 142 M C -1.479 174.838 176.300 0.028 0.000 1.317 142 M CA -0.956 54.352 55.300 0.014 0.000 0.793 142 M CB 0.902 33.378 32.600 -0.206 0.000 1.690 142 M HN 0.204 nan 8.290 nan 0.000 0.451 143 N N 0.771 119.448 118.700 -0.038 0.000 2.462 143 N HA 0.469 5.210 4.740 0.000 0.000 0.242 143 N C -2.276 173.172 175.510 -0.104 0.000 1.010 143 N CA -2.056 50.970 53.050 -0.041 0.000 0.939 143 N CB 0.943 39.407 38.487 -0.037 0.000 1.127 143 N HN 0.410 nan 8.380 nan 0.000 0.509 144 P HA -0.029 nan 4.420 nan 0.000 0.222 144 P C 1.039 177.881 177.300 -0.763 0.000 1.147 144 P CA 0.702 63.562 63.100 -0.400 0.000 0.790 144 P CB 0.223 31.678 31.700 -0.408 0.000 0.780 145 C N -0.315 118.668 119.300 -0.529 0.000 2.411 145 C HA -0.094 4.366 4.460 0.000 0.000 0.279 145 C C 2.511 177.421 174.990 -0.133 0.000 1.288 145 C CA 0.831 59.635 59.018 -0.358 0.000 1.764 145 C CB -1.426 26.282 27.740 -0.054 0.000 1.974 145 C HN 0.297 nan 8.230 nan 0.000 0.498 146 E N 0.286 120.451 120.200 -0.059 0.000 2.152 146 E HA -0.195 4.155 4.350 0.000 0.000 0.192 146 E C 2.065 178.760 176.600 0.159 0.000 0.983 146 E CA 0.785 57.239 56.400 0.091 0.000 0.818 146 E CB -0.521 29.256 29.700 0.127 0.000 0.758 146 E HN 0.738 nan 8.360 nan 0.000 0.467 147 Q N -0.343 119.468 119.800 0.019 0.000 2.079 147 Q HA -0.127 4.214 4.340 0.000 0.000 0.200 147 Q C 1.857 177.786 176.000 -0.117 0.000 0.974 147 Q CA 0.892 56.535 55.803 -0.266 0.000 0.840 147 Q CB -0.029 28.451 28.738 -0.431 0.000 0.898 147 Q HN 0.113 nan 8.270 nan 0.000 0.430 148 F N 0.818 120.718 119.950 -0.082 0.000 2.091 148 F HA -0.192 4.335 4.527 0.000 0.000 0.299 148 F C 2.374 178.139 175.800 -0.059 0.000 1.103 148 F CA 1.369 59.322 58.000 -0.078 0.000 1.228 148 F CB -0.888 38.102 39.000 -0.017 0.000 0.984 148 F HN 0.076 nan 8.300 nan 0.000 0.477 149 R N 0.357 120.971 120.500 0.189 0.000 2.103 149 R HA -0.181 4.159 4.340 0.000 0.000 0.242 149 R C 2.450 178.796 176.300 0.076 0.000 1.142 149 R CA 1.912 58.087 56.100 0.124 0.000 0.960 149 R CB -0.828 29.541 30.300 0.115 0.000 0.858 149 R HN 0.420 nan 8.270 nan 0.000 0.439 150 S N 0.544 116.279 115.700 0.058 0.000 2.442 150 S HA -0.077 4.393 4.470 0.000 0.000 0.236 150 S C 1.769 176.332 174.600 -0.061 0.000 1.007 150 S CA 0.951 59.167 58.200 0.026 0.000 0.965 150 S CB -0.158 63.076 63.200 0.056 0.000 0.773 150 S HN 0.273 nan 8.310 nan 0.000 0.504 151 L N 0.623 121.779 121.223 -0.112 0.000 2.607 151 L HA 0.364 4.704 4.340 0.000 0.000 0.228 151 L C 1.757 178.635 176.870 0.013 0.000 1.123 151 L CA 0.279 55.014 54.840 -0.175 0.000 0.890 151 L CB -0.421 41.346 42.059 -0.488 0.000 1.103 151 L HN 0.553 nan 8.230 nan 0.000 0.468 152 G N 1.286 110.110 108.800 0.041 0.000 2.160 152 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 152 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 152 G C 0.163 175.110 174.900 0.078 0.000 1.008 152 G CA -0.103 45.041 45.100 0.073 0.000 0.724 152 G HN 0.302 nan 8.290 nan 0.000 0.514 153 I N 0.677 121.284 120.570 0.061 0.000 2.371 153 I HA 0.302 4.472 4.170 0.000 0.000 0.290 153 I C 0.777 176.895 176.117 0.001 0.000 1.028 153 I CA -0.798 60.509 61.300 0.011 0.000 1.345 153 I CB 1.184 39.134 38.000 -0.083 0.000 1.407 153 I HN 0.157 nan 8.210 nan 0.000 0.501 154 E N 5.674 125.861 120.200 -0.022 0.000 2.414 154 E HA 0.105 4.455 4.350 0.000 0.000 0.263 154 E C -1.072 175.524 176.600 -0.006 0.000 1.000 154 E CA -0.017 56.383 56.400 -0.000 0.000 0.914 154 E CB 0.784 30.478 29.700 -0.009 0.000 0.948 154 E HN 0.286 nan 8.360 nan 0.000 0.444 155 V N 7.260 127.217 119.914 0.071 0.000 2.407 155 V HA 0.316 4.436 4.120 0.000 0.000 0.278 155 V C -1.851 174.297 176.094 0.089 0.000 1.037 155 V CA -1.684 60.701 62.300 0.142 0.000 0.900 155 V CB 1.051 32.991 31.823 0.196 0.000 0.983 155 V HN 0.810 nan 8.190 nan 0.000 0.459 156 P HA 0.145 nan 4.420 nan 0.000 0.267 156 P C -0.459 176.882 177.300 0.068 0.000 1.200 156 P CA -0.064 63.074 63.100 0.063 0.000 0.772 156 P CB 0.556 32.296 31.700 0.068 0.000 0.855 157 E N 1.754 121.983 120.200 0.049 0.000 2.151 157 E HA 0.323 4.674 4.350 0.000 0.000 0.275 157 E C -1.218 175.403 176.600 0.036 0.000 0.936 157 E CA -0.812 55.614 56.400 0.043 0.000 0.777 157 E CB 1.004 30.725 29.700 0.035 0.000 1.108 157 E HN 0.084 nan 8.360 nan 0.000 0.401 158 V N 5.376 125.311 119.914 0.035 0.000 2.432 158 V HA 0.308 4.428 4.120 0.000 0.000 0.275 158 V C 0.198 176.305 176.094 0.022 0.000 1.043 158 V CA -0.519 61.798 62.300 0.028 0.000 0.925 158 V CB 0.972 32.812 31.823 0.028 0.000 0.985 158 V HN 0.653 nan 8.190 nan 0.000 0.466 159 R N 4.614 125.125 120.500 0.018 0.000 2.234 159 R HA 0.491 4.831 4.340 0.000 0.000 0.324 159 R C -0.138 176.170 176.300 0.012 0.000 1.054 159 R CA -0.410 55.699 56.100 0.015 0.000 0.912 159 R CB 1.027 31.334 30.300 0.013 0.000 1.030 159 R HN 0.553 nan 8.270 nan 0.000 0.455 160 R N 2.371 122.877 120.500 0.010 0.000 3.050 160 R HA 0.117 4.457 4.340 0.000 0.000 0.275 160 R C -0.910 175.393 176.300 0.006 0.000 1.373 160 R CA -0.589 55.516 56.100 0.008 0.000 1.612 160 R CB 0.349 30.653 30.300 0.006 0.000 1.218 160 R HN 0.540 nan 8.270 nan 0.000 0.621 161 D N 0.415 120.819 120.400 0.006 0.000 2.458 161 D HA 0.123 4.764 4.640 0.000 0.000 0.243 161 D C 1.484 177.786 176.300 0.004 0.000 1.146 161 D CA 1.273 55.276 54.000 0.005 0.000 0.877 161 D CB 1.104 41.907 40.800 0.005 0.000 1.176 161 D HN 0.637 nan 8.370 nan 0.000 0.461 162 G N 1.344 110.145 108.800 0.003 0.000 2.217 162 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 162 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 162 G C 0.261 175.162 174.900 0.001 0.000 0.990 162 G CA -0.021 45.080 45.100 0.002 0.000 0.627 162 G HN 0.515 nan 8.290 nan 0.000 0.522 163 L N 3.748 124.971 121.223 0.001 0.000 2.477 163 L HA 0.539 4.879 4.340 0.000 0.000 0.272 163 L C -0.977 175.893 176.870 -0.001 0.000 1.157 163 L CA -1.684 53.156 54.840 -0.000 0.000 0.889 163 L CB 0.001 42.060 42.059 -0.000 0.000 1.158 163 L HN 0.122 nan 8.230 nan 0.000 0.473 164 P HA 0.348 nan 4.420 nan 0.000 0.273 164 P C -0.294 177.004 177.300 -0.003 0.000 1.250 164 P CA -0.295 62.804 63.100 -0.002 0.000 0.793 164 P CB 0.517 32.215 31.700 -0.003 0.000 1.011 165 S N 0.000 115.698 115.700 -0.003 0.000 2.498 165 S HA 0.000 4.470 4.470 0.000 0.000 0.327 165 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 165 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517