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 3jum_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 -0.001 0.000 1.382 8 E CA 0.000 56.399 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 2.680 121.379 118.700 -0.001 0.000 2.807 9 N HA 0.131 4.871 4.740 0.000 0.000 0.259 9 N C -1.111 174.398 175.510 -0.001 0.000 1.149 9 N CA 0.242 53.291 53.050 -0.001 0.000 1.042 9 N CB 0.473 38.959 38.487 -0.001 0.000 1.367 9 N HN 0.441 nan 8.380 nan 0.000 0.516 10 T N -1.093 113.461 114.554 -0.000 0.000 2.932 10 T HA 0.308 4.658 4.350 0.000 0.000 0.289 10 T C 1.425 176.125 174.700 -0.000 0.000 1.039 10 T CA -0.321 61.779 62.100 -0.000 0.000 1.024 10 T CB 1.116 69.984 68.868 0.000 0.000 1.090 10 T HN 0.253 nan 8.240 nan 0.000 0.496 11 S N 0.594 116.294 115.700 -0.000 0.000 2.387 11 S HA -0.182 4.288 4.470 0.000 0.000 0.230 11 S C 1.542 176.142 174.600 -0.000 0.000 1.035 11 S CA 1.004 59.203 58.200 -0.001 0.000 1.014 11 S CB -0.624 62.575 63.200 -0.001 0.000 0.836 11 S HN 0.738 nan 8.310 nan 0.000 0.466 12 E N 1.698 121.898 120.200 0.001 0.000 2.076 12 E HA 0.027 4.378 4.350 0.000 0.000 0.190 12 E C 1.962 178.563 176.600 0.002 0.000 0.979 12 E CA 0.624 57.026 56.400 0.002 0.000 0.807 12 E CB -0.504 29.198 29.700 0.003 0.000 0.761 12 E HN 0.512 nan 8.360 nan 0.000 0.454 13 N N 1.095 119.796 118.700 0.002 0.000 2.120 13 N HA -0.103 4.637 4.740 0.000 0.000 0.188 13 N C 1.827 177.338 175.510 0.002 0.000 1.024 13 N CA 0.727 53.778 53.050 0.002 0.000 0.852 13 N CB -0.270 38.217 38.487 0.001 0.000 1.003 13 N HN 0.136 nan 8.380 nan 0.000 0.424 14 R N 0.641 121.141 120.500 0.001 0.000 2.091 14 R HA -0.056 4.284 4.340 0.000 0.000 0.238 14 R C 2.098 178.398 176.300 0.000 0.000 1.136 14 R CA 1.398 57.499 56.100 0.000 0.000 0.959 14 R CB -0.328 29.972 30.300 -0.001 0.000 0.856 14 R HN 0.206 nan 8.270 nan 0.000 0.437 15 A N 0.922 123.741 122.820 -0.000 0.000 1.930 15 A HA -0.184 4.136 4.320 0.000 0.000 0.217 15 A C 2.047 179.632 177.584 0.001 0.000 1.175 15 A CA 1.068 53.103 52.037 -0.002 0.000 0.627 15 A CB -0.306 18.692 19.000 -0.003 0.000 0.815 15 A HN 0.318 nan 8.150 nan 0.000 0.443 16 Q N -0.401 119.402 119.800 0.005 0.000 2.050 16 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 16 Q C 2.229 178.235 176.000 0.011 0.000 0.980 16 Q CA 1.730 57.538 55.803 0.009 0.000 0.840 16 Q CB -0.400 28.343 28.738 0.008 0.000 0.898 16 Q HN 0.505 nan 8.270 nan 0.000 0.424 17 V N 1.177 121.096 119.914 0.008 0.000 2.287 17 V HA -0.313 3.807 4.120 0.000 0.000 0.248 17 V C 2.354 178.458 176.094 0.016 0.000 1.053 17 V CA 1.960 64.267 62.300 0.011 0.000 1.027 17 V CB -1.084 30.743 31.823 0.007 0.000 0.646 17 V HN 0.395 nan 8.190 nan 0.000 0.447 18 A N -0.090 122.736 122.820 0.011 0.000 1.902 18 A HA -0.137 4.184 4.320 0.000 0.000 0.217 18 A C 2.434 180.033 177.584 0.025 0.000 1.181 18 A CA 2.246 54.291 52.037 0.013 0.000 0.623 18 A CB -0.836 18.164 19.000 0.000 0.000 0.818 18 A HN 0.589 nan 8.150 nan 0.000 0.443 19 A N -0.430 122.398 122.820 0.014 0.000 1.877 19 A HA -0.179 4.142 4.320 0.000 0.000 0.216 19 A C 2.267 179.874 177.584 0.038 0.000 1.186 19 A CA 1.794 53.838 52.037 0.013 0.000 0.620 19 A CB -0.536 18.467 19.000 0.005 0.000 0.822 19 A HN 0.546 nan 8.150 nan 0.000 0.443 20 R N -0.602 119.932 120.500 0.057 0.000 2.091 20 R HA -0.216 4.125 4.340 0.000 0.000 0.238 20 R C 2.476 178.845 176.300 0.115 0.000 1.136 20 R CA 1.919 58.096 56.100 0.128 0.000 0.959 20 R CB -0.315 30.031 30.300 0.076 0.000 0.856 20 R HN 0.750 nan 8.270 nan 0.000 0.437 21 Q N -0.767 119.063 119.800 0.050 0.000 2.084 21 Q HA -0.264 4.077 4.340 0.000 0.000 0.202 21 Q C 1.932 177.900 176.000 -0.053 0.000 0.978 21 Q CA 2.121 57.929 55.803 0.008 0.000 0.844 21 Q CB -0.143 28.602 28.738 0.010 0.000 0.898 21 Q HN 0.560 nan 8.270 nan 0.000 0.426 22 H N 0.187 119.186 119.070 -0.119 0.000 2.326 22 H HA -0.058 4.498 4.556 0.000 0.000 0.301 22 H C 1.691 176.838 175.328 -0.300 0.000 1.081 22 H CA 2.110 58.061 56.048 -0.162 0.000 1.334 22 H CB 0.051 29.736 29.762 -0.127 0.000 1.385 22 H HN 0.301 nan 8.280 nan 0.000 0.504 23 N N 0.405 118.886 118.700 -0.365 0.000 2.166 23 N HA -0.149 4.591 4.740 0.000 0.000 0.186 23 N C 2.022 176.888 175.510 -1.073 0.000 1.019 23 N CA 1.158 53.613 53.050 -0.993 0.000 0.856 23 N CB -0.400 37.349 38.487 -1.229 0.000 0.993 23 N HN 0.426 nan 8.380 nan 0.000 0.426 24 R N 1.271 121.325 120.500 -0.742 0.000 2.081 24 R HA -0.046 4.294 4.340 0.000 0.000 0.235 24 R C 1.545 177.566 176.300 -0.466 0.000 1.131 24 R CA 1.164 56.879 56.100 -0.642 0.000 0.960 24 R CB 0.143 30.339 30.300 -0.173 0.000 0.856 24 R HN 0.012 nan 8.270 nan 0.000 0.436 25 K N 0.456 120.624 120.400 -0.385 0.000 2.147 25 K HA -0.116 4.204 4.320 0.000 0.000 0.205 25 K C 2.002 178.411 176.600 -0.318 0.000 1.049 25 K CA 0.928 57.031 56.287 -0.306 0.000 0.936 25 K CB -0.140 32.185 32.500 -0.292 0.000 0.722 25 K HN 0.292 nan 8.250 nan 0.000 0.446 26 I N 0.772 121.097 120.570 -0.408 0.000 2.353 26 I HA -0.169 4.002 4.170 0.000 0.000 0.248 26 I C 2.403 178.359 176.117 -0.268 0.000 1.119 26 I CA 0.754 61.898 61.300 -0.259 0.000 1.417 26 I CB -1.140 36.785 38.000 -0.125 0.000 1.078 26 I HN -0.185 nan 8.210 nan 0.000 0.421 27 V N 1.210 120.853 119.914 -0.452 0.000 2.287 27 V HA -0.288 3.832 4.120 0.000 0.000 0.248 27 V C 2.472 178.334 176.094 -0.387 0.000 1.053 27 V CA 1.854 63.746 62.300 -0.679 0.000 1.027 27 V CB -0.796 30.523 31.823 -0.840 0.000 0.646 27 V HN 0.414 nan 8.190 nan 0.000 0.447 28 E N -0.311 119.738 120.200 -0.251 0.000 2.058 28 E HA -0.319 4.031 4.350 0.000 0.000 0.194 28 E C 2.321 178.954 176.600 0.056 0.000 0.997 28 E CA 1.658 58.027 56.400 -0.052 0.000 0.801 28 E CB -0.208 29.446 29.700 -0.077 0.000 0.746 28 E HN 0.669 nan 8.360 nan 0.000 0.450 29 Q N 0.075 119.860 119.800 -0.025 0.000 2.061 29 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 29 Q C 2.059 178.107 176.000 0.080 0.000 0.984 29 Q CA 1.611 57.429 55.803 0.026 0.000 0.846 29 Q CB -0.250 28.473 28.738 -0.024 0.000 0.902 29 Q HN 0.395 nan 8.270 nan 0.000 0.421 30 Y N 0.209 120.449 120.300 -0.100 0.000 2.081 30 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 30 Y C 2.048 177.936 175.900 -0.019 0.000 1.163 30 Y CA 1.899 59.963 58.100 -0.059 0.000 1.135 30 Y CB 0.001 38.353 38.460 -0.179 0.000 0.970 30 Y HN 0.218 nan 8.280 nan 0.000 0.498 31 M N -0.803 118.886 119.600 0.147 0.000 2.374 31 M HA -0.177 4.303 4.480 0.000 0.000 0.264 31 M C 1.297 177.562 176.300 -0.058 0.000 1.067 31 M CA 1.522 56.807 55.300 -0.025 0.000 1.103 31 M CB -1.085 31.397 32.600 -0.197 0.000 1.402 31 M HN 0.433 nan 8.290 nan 0.000 0.444 32 H N -0.702 118.427 119.070 0.099 0.000 2.551 32 H HA 0.188 4.744 4.556 0.000 0.000 0.271 32 H C 0.028 175.403 175.328 0.078 0.000 0.984 32 H CA 0.148 56.250 56.048 0.090 0.000 1.164 32 H CB 0.317 30.099 29.762 0.033 0.000 1.437 32 H HN 0.166 nan 8.280 nan 0.000 0.550 33 T N 2.683 117.314 114.554 0.127 0.000 2.799 33 T HA 0.282 4.632 4.350 0.000 0.000 0.296 33 T C 0.648 175.394 174.700 0.077 0.000 0.947 33 T CA 0.048 62.190 62.100 0.070 0.000 1.141 33 T CB 0.890 69.749 68.868 -0.015 0.000 0.891 33 T HN 0.272 nan 8.240 nan 0.000 0.533 34 R N 1.438 121.976 120.500 0.064 0.000 2.836 34 R HA 0.693 5.034 4.340 0.000 0.000 0.269 34 R C 0.822 177.148 176.300 0.043 0.000 1.010 34 R CA -0.645 55.485 56.100 0.050 0.000 0.930 34 R CB 1.794 32.117 30.300 0.037 0.000 1.218 34 R HN 0.839 nan 8.270 nan 0.000 0.473 35 G N 1.192 110.016 108.800 0.041 0.000 2.564 35 G HA2 -0.323 3.638 3.960 0.000 0.000 0.273 35 G HA3 -0.323 3.638 3.960 0.000 0.000 0.273 35 G C 0.508 175.430 174.900 0.037 0.000 1.242 35 G CA 0.265 45.386 45.100 0.036 0.000 0.951 35 G HN 0.617 nan 8.290 nan 0.000 0.564 36 E N 0.461 120.680 120.200 0.032 0.000 2.265 36 E HA -0.012 4.338 4.350 0.000 0.000 0.196 36 E C 2.869 179.494 176.600 0.043 0.000 0.996 36 E CA 1.506 57.927 56.400 0.034 0.000 0.832 36 E CB -0.650 29.067 29.700 0.028 0.000 0.756 36 E HN 0.902 nan 8.360 nan 0.000 0.491 37 A N 1.359 124.204 122.820 0.041 0.000 2.024 37 A HA -0.211 4.110 4.320 0.000 0.000 0.220 37 A C 2.099 179.716 177.584 0.056 0.000 1.164 37 A CA 1.224 53.288 52.037 0.045 0.000 0.643 37 A CB -0.469 18.554 19.000 0.039 0.000 0.806 37 A HN 0.136 nan 8.150 nan 0.000 0.451 38 R N -0.555 119.977 120.500 0.055 0.000 2.200 38 R HA -0.030 4.311 4.340 0.000 0.000 0.234 38 R C 1.533 177.893 176.300 0.100 0.000 1.127 38 R CA 1.102 57.240 56.100 0.063 0.000 0.989 38 R CB -0.462 29.872 30.300 0.057 0.000 0.869 38 R HN 0.535 nan 8.270 nan 0.000 0.459 39 L N 0.355 121.635 121.223 0.095 0.000 2.465 39 L HA -0.110 4.231 4.340 0.000 0.000 0.224 39 L C 1.341 178.350 176.870 0.232 0.000 1.145 39 L CA 1.195 56.106 54.840 0.118 0.000 0.834 39 L CB -0.036 42.071 42.059 0.081 0.000 0.944 39 L HN 0.098 nan 8.230 nan 0.000 0.451 40 K N -0.790 119.731 120.400 0.201 0.000 2.438 40 K HA 0.113 4.433 4.320 0.000 0.000 0.205 40 K C 1.588 178.251 176.600 0.105 0.000 1.033 40 K CA -0.225 56.162 56.287 0.167 0.000 1.089 40 K CB 0.537 33.075 32.500 0.064 0.000 0.857 40 K HN 0.065 nan 8.250 nan 0.000 0.522 41 R N 1.425 122.040 120.500 0.191 0.000 2.152 41 R HA -0.134 4.206 4.340 0.000 0.000 0.232 41 R C 2.197 178.688 176.300 0.319 0.000 1.117 41 R CA 1.441 57.645 56.100 0.173 0.000 0.981 41 R CB -0.114 30.230 30.300 0.073 0.000 0.870 41 R HN 0.416 nan 8.270 nan 0.000 0.451 42 H N 0.046 119.228 119.070 0.187 0.000 2.489 42 H HA -0.117 4.440 4.556 0.000 0.000 0.295 42 H C 1.644 177.135 175.328 0.272 0.000 1.082 42 H CA 1.023 57.175 56.048 0.174 0.000 1.295 42 H CB -0.473 29.300 29.762 0.019 0.000 1.380 42 H HN 0.287 nan 8.280 nan 0.000 0.548 43 L N 0.760 121.837 121.223 -0.243 0.000 2.456 43 L HA -0.037 4.303 4.340 0.000 0.000 0.224 43 L C 2.245 179.149 176.870 0.057 0.000 1.148 43 L CA 0.288 55.033 54.840 -0.158 0.000 0.825 43 L CB -0.247 41.678 42.059 -0.222 0.000 0.937 43 L HN 0.200 nan 8.230 nan 0.000 0.450 44 L N -1.327 119.999 121.223 0.171 0.000 2.552 44 L HA 0.042 4.382 4.340 0.000 0.000 0.227 44 L C 0.397 177.270 176.870 0.006 0.000 1.146 44 L CA 0.264 55.161 54.840 0.096 0.000 0.858 44 L CB -0.241 41.865 42.059 0.078 0.000 0.969 44 L HN 0.060 nan 8.230 nan 0.000 0.451 45 F N -0.266 119.707 119.950 0.038 0.000 2.440 45 F HA 0.259 4.786 4.527 0.000 0.000 0.328 45 F C 1.329 177.136 175.800 0.012 0.000 1.070 45 F CA -1.063 56.945 58.000 0.014 0.000 1.011 45 F CB 1.195 40.219 39.000 0.041 0.000 1.226 45 F HN -0.153 nan 8.300 nan 0.000 0.491 46 T N -2.152 112.503 114.554 0.168 0.000 2.795 46 T HA 0.007 4.357 4.350 0.000 0.000 0.314 46 T C 1.025 175.802 174.700 0.128 0.000 1.069 46 T CA -0.335 61.831 62.100 0.110 0.000 1.071 46 T CB 0.807 69.712 68.868 0.061 0.000 0.988 46 T HN 0.852 nan 8.240 nan 0.000 0.543 47 E N 0.531 120.781 120.200 0.083 0.000 2.153 47 E HA -0.199 4.151 4.350 0.000 0.000 0.194 47 E C 1.002 177.639 176.600 0.062 0.000 0.988 47 E CA 1.484 57.927 56.400 0.073 0.000 0.811 47 E CB -0.122 29.608 29.700 0.050 0.000 0.746 47 E HN 0.860 nan 8.360 nan 0.000 0.466 48 D N -0.544 119.889 120.400 0.054 0.000 2.388 48 D HA 0.098 4.738 4.640 0.000 0.000 0.221 48 D C 0.552 176.883 176.300 0.050 0.000 1.133 48 D CA -0.091 53.933 54.000 0.039 0.000 0.831 48 D CB -0.145 40.670 40.800 0.026 0.000 0.962 48 D HN 0.130 nan 8.370 nan 0.000 0.502 49 G N -0.069 108.789 108.800 0.097 0.000 2.554 49 G HA2 0.401 4.361 3.960 0.000 0.000 0.238 49 G HA3 0.401 4.361 3.960 0.000 0.000 0.238 49 G C -0.327 174.631 174.900 0.097 0.000 1.259 49 G CA -0.297 44.901 45.100 0.163 0.000 0.843 49 G HN 0.122 nan 8.290 nan 0.000 0.582 50 V N 0.773 120.756 119.914 0.115 0.000 2.680 50 V HA 0.855 4.975 4.120 0.000 0.000 0.309 50 V C 0.748 176.895 176.094 0.089 0.000 1.052 50 V CA 0.083 62.414 62.300 0.051 0.000 0.908 50 V CB 1.610 33.480 31.823 0.077 0.000 1.001 50 V HN 1.147 nan 8.190 nan 0.000 0.431 51 G N 1.123 109.925 108.800 0.002 0.000 2.798 51 G HA2 0.923 4.883 3.960 0.000 0.000 0.286 51 G HA3 0.923 4.883 3.960 0.000 0.000 0.286 51 G C -0.333 174.639 174.900 0.119 0.000 1.389 51 G CA -0.208 44.931 45.100 0.064 0.000 0.894 51 G HN 1.418 nan 8.290 nan 0.000 0.488 52 G N -1.760 107.145 108.800 0.176 0.000 2.340 52 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 52 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 52 G C -2.037 173.043 174.900 0.300 0.000 1.312 52 G CA -0.186 45.013 45.100 0.165 0.000 0.942 52 G HN 1.545 nan 8.290 nan 0.000 0.495 53 L N 0.551 121.877 121.223 0.172 0.000 2.280 53 L HA 0.704 5.044 4.340 0.000 0.000 0.287 53 L C 0.365 177.256 176.870 0.035 0.000 1.023 53 L CA -0.754 54.167 54.840 0.134 0.000 0.819 53 L CB 0.965 43.087 42.059 0.104 0.000 1.212 53 L HN 0.717 nan 8.230 nan 0.000 0.420 54 W N 2.950 124.048 121.300 -0.338 0.000 3.114 54 W HA 0.117 4.777 4.660 0.000 0.000 0.279 54 W C 0.085 176.486 176.519 -0.197 0.000 1.277 54 W CA 0.374 57.496 57.345 -0.371 0.000 1.630 54 W CB 0.511 29.475 29.460 -0.827 0.000 1.087 54 W HN 0.590 nan 8.180 nan 0.000 0.637 55 T N -0.688 113.874 114.554 0.014 0.000 2.893 55 T HA 0.402 4.752 4.350 0.000 0.000 0.324 55 T C -0.054 174.667 174.700 0.034 0.000 1.082 55 T CA -0.334 61.806 62.100 0.067 0.000 0.983 55 T CB 1.486 70.435 68.868 0.135 0.000 1.005 55 T HN -0.094 nan 8.240 nan 0.000 0.475 56 T N -0.686 113.877 114.554 0.014 0.000 2.926 56 T HA 0.455 4.806 4.350 0.000 0.000 0.289 56 T C 0.783 175.517 174.700 0.057 0.000 1.054 56 T CA -0.427 61.689 62.100 0.028 0.000 1.015 56 T CB 1.717 70.584 68.868 -0.001 0.000 1.167 56 T HN 0.417 nan 8.240 nan 0.000 0.526 57 D N 0.528 121.000 120.400 0.121 0.000 2.219 57 D HA -0.137 4.503 4.640 0.000 0.000 0.205 57 D C 1.948 178.325 176.300 0.128 0.000 0.970 57 D CA 1.344 55.465 54.000 0.203 0.000 0.851 57 D CB -0.248 40.786 40.800 0.389 0.000 0.943 57 D HN 0.534 nan 8.370 nan 0.000 0.488 58 S N -1.453 114.292 115.700 0.074 0.000 2.527 58 S HA 0.260 4.730 4.470 0.000 0.000 0.222 58 S C 2.039 176.650 174.600 0.020 0.000 0.985 58 S CA 0.383 58.605 58.200 0.038 0.000 0.921 58 S CB -0.324 62.881 63.200 0.009 0.000 0.772 58 S HN 0.687 nan 8.310 nan 0.000 0.529 59 G N 0.176 108.987 108.800 0.017 0.000 2.199 59 G HA2 -0.193 3.768 3.960 0.000 0.000 0.254 59 G HA3 -0.193 3.768 3.960 0.000 0.000 0.254 59 G C -0.120 174.761 174.900 -0.032 0.000 0.982 59 G CA 0.209 45.315 45.100 0.010 0.000 0.632 59 G HN 0.564 nan 8.290 nan 0.000 0.529 60 Q N 0.509 120.265 119.800 -0.073 0.000 2.309 60 Q HA 0.515 4.855 4.340 0.000 0.000 0.264 60 Q C -2.542 173.304 176.000 -0.258 0.000 1.008 60 Q CA -1.904 53.813 55.803 -0.144 0.000 0.853 60 Q CB 1.964 30.627 28.738 -0.126 0.000 1.314 60 Q HN 0.182 nan 8.270 nan 0.000 0.448 61 P HA 0.125 nan 4.420 nan 0.000 0.270 61 P C -0.448 176.533 177.300 -0.531 0.000 1.223 61 P CA 0.125 62.765 63.100 -0.767 0.000 0.785 61 P CB 0.490 31.217 31.700 -1.622 0.000 0.923 62 I N 0.977 121.268 120.570 -0.465 0.000 2.371 62 I HA 0.430 4.600 4.170 0.000 0.000 0.282 62 I C 0.151 176.055 176.117 -0.355 0.000 1.031 62 I CA -0.604 60.498 61.300 -0.331 0.000 1.180 62 I CB 0.962 38.837 38.000 -0.209 0.000 1.336 62 I HN 0.250 nan 8.210 nan 0.000 0.467 63 A N 7.858 130.471 122.820 -0.344 0.000 2.276 63 A HA 0.781 5.101 4.320 0.000 0.000 0.316 63 A C -0.427 177.067 177.584 -0.150 0.000 1.229 63 A CA -0.405 51.507 52.037 -0.208 0.000 0.851 63 A CB 0.346 19.251 19.000 -0.159 0.000 1.165 63 A HN 0.690 nan 8.150 nan 0.000 0.513 64 I N 2.421 122.912 120.570 -0.131 0.000 2.328 64 I HA 0.390 4.561 4.170 0.000 0.000 0.287 64 I C 0.496 176.544 176.117 -0.115 0.000 1.012 64 I CA -0.111 61.084 61.300 -0.175 0.000 1.195 64 I CB 1.262 39.074 38.000 -0.313 0.000 1.350 64 I HN 0.696 nan 8.210 nan 0.000 0.464 65 R N 5.473 125.923 120.500 -0.085 0.000 2.310 65 R HA 0.724 5.064 4.340 0.000 0.000 0.324 65 R C -0.408 175.863 176.300 -0.049 0.000 0.955 65 R CA -0.270 55.800 56.100 -0.049 0.000 0.830 65 R CB 1.301 31.585 30.300 -0.026 0.000 1.154 65 R HN 0.902 nan 8.270 nan 0.000 0.458 66 G N 2.959 111.732 108.800 -0.045 0.000 2.742 66 G HA2 -0.167 3.794 3.960 0.000 0.000 0.686 66 G HA3 -0.167 3.794 3.960 0.000 0.000 0.686 66 G C 0.025 174.900 174.900 -0.042 0.000 1.220 66 G CA -0.226 44.860 45.100 -0.025 0.000 0.783 66 G HN 0.691 nan 8.290 nan 0.000 0.646 67 R N 0.458 120.967 120.500 0.015 0.000 2.083 67 R HA -0.119 4.221 4.340 0.000 0.000 0.237 67 R C 2.087 178.441 176.300 0.091 0.000 1.137 67 R CA 2.127 58.267 56.100 0.068 0.000 0.951 67 R CB -0.241 30.142 30.300 0.138 0.000 0.851 67 R HN 0.674 nan 8.270 nan 0.000 0.434 68 E N 0.498 120.734 120.200 0.060 0.000 2.110 68 E HA -0.162 4.188 4.350 0.000 0.000 0.193 68 E C 1.963 178.526 176.600 -0.061 0.000 0.988 68 E CA 0.929 57.337 56.400 0.014 0.000 0.804 68 E CB -0.008 29.704 29.700 0.019 0.000 0.745 68 E HN 0.270 nan 8.360 nan 0.000 0.458 69 K N 0.629 120.998 120.400 -0.052 0.000 2.097 69 K HA -0.072 4.249 4.320 0.000 0.000 0.206 69 K C 2.357 178.912 176.600 -0.075 0.000 1.049 69 K CA 0.474 56.723 56.287 -0.063 0.000 0.933 69 K CB -0.381 32.081 32.500 -0.063 0.000 0.717 69 K HN 0.187 nan 8.250 nan 0.000 0.442 70 L N 0.008 121.160 121.223 -0.119 0.000 2.083 70 L HA -0.118 4.222 4.340 0.000 0.000 0.209 70 L C 2.454 179.250 176.870 -0.125 0.000 1.083 70 L CA 1.392 56.153 54.840 -0.133 0.000 0.752 70 L CB -0.706 41.175 42.059 -0.297 0.000 0.899 70 L HN 0.262 nan 8.230 nan 0.000 0.433 71 G N -0.609 107.968 108.800 -0.372 0.000 2.408 71 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 71 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 71 G C 1.410 176.135 174.900 -0.292 0.000 1.150 71 G CA 0.476 45.131 45.100 -0.742 0.000 0.776 71 G HN 0.409 nan 8.290 nan 0.000 0.542 72 E N -0.411 119.692 120.200 -0.162 0.000 2.106 72 E HA -0.129 4.221 4.350 0.000 0.000 0.192 72 E C 2.113 178.721 176.600 0.013 0.000 0.984 72 E CA 0.958 57.321 56.400 -0.062 0.000 0.806 72 E CB -0.230 29.445 29.700 -0.043 0.000 0.750 72 E HN 0.644 nan 8.360 nan 0.000 0.458 73 H N 0.690 119.736 119.070 -0.041 0.000 2.422 73 H HA -0.059 4.497 4.556 0.000 0.000 0.298 73 H C 1.864 177.280 175.328 0.147 0.000 1.098 73 H CA 1.603 57.676 56.048 0.041 0.000 1.315 73 H CB -0.046 29.714 29.762 -0.003 0.000 1.382 73 H HN 0.164 nan 8.280 nan 0.000 0.523 74 A N -0.100 122.754 122.820 0.058 0.000 1.972 74 A HA -0.117 4.203 4.320 0.000 0.000 0.219 74 A C 2.610 180.198 177.584 0.007 0.000 1.169 74 A CA 1.516 53.580 52.037 0.045 0.000 0.635 74 A CB -0.819 18.217 19.000 0.060 0.000 0.810 74 A HN 0.343 nan 8.150 nan 0.000 0.446 75 V N -2.076 117.841 119.914 0.005 0.000 2.343 75 V HA -0.271 3.849 4.120 0.000 0.000 0.247 75 V C 2.174 178.272 176.094 0.008 0.000 1.051 75 V CA 1.926 64.230 62.300 0.008 0.000 1.036 75 V CB -1.015 30.815 31.823 0.012 0.000 0.654 75 V HN 0.895 nan 8.190 nan 0.000 0.451 76 W N 0.671 121.867 121.300 -0.173 0.000 2.355 76 W HA -0.205 4.455 4.660 0.000 0.000 0.309 76 W C 2.915 179.332 176.519 -0.169 0.000 1.206 76 W CA 1.882 59.110 57.345 -0.195 0.000 1.284 76 W CB -0.308 28.997 29.460 -0.258 0.000 1.145 76 W HN 0.157 nan 8.180 nan 0.000 0.502 77 S N 0.136 115.774 115.700 -0.103 0.000 2.368 77 S HA -0.211 4.260 4.470 0.000 0.000 0.224 77 S C 1.891 176.439 174.600 -0.087 0.000 1.029 77 S CA 1.527 59.660 58.200 -0.112 0.000 0.988 77 S CB -0.745 62.512 63.200 0.095 0.000 0.838 77 S HN 0.266 nan 8.310 nan 0.000 0.462 78 L N 2.044 123.229 121.223 -0.063 0.000 2.131 78 L HA -0.014 4.326 4.340 0.000 0.000 0.210 78 L C 2.501 179.316 176.870 -0.092 0.000 1.092 78 L CA 2.016 56.836 54.840 -0.035 0.000 0.759 78 L CB -0.913 41.142 42.059 -0.007 0.000 0.903 78 L HN 0.465 nan 8.230 nan 0.000 0.435 79 Q N -1.505 118.185 119.800 -0.183 0.000 2.046 79 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 79 Q C 2.137 177.946 176.000 -0.317 0.000 0.975 79 Q CA 2.271 57.940 55.803 -0.224 0.000 0.836 79 Q CB -0.163 28.427 28.738 -0.247 0.000 0.896 79 Q HN 0.617 nan 8.270 nan 0.000 0.428 80 C N -0.424 118.532 119.300 -0.573 0.000 2.533 80 C HA 0.155 4.615 4.460 0.000 0.000 0.272 80 C C 0.304 174.798 174.990 -0.826 0.000 1.371 80 C CA -0.297 58.259 59.018 -0.771 0.000 1.758 80 C CB -0.440 26.526 27.740 -1.290 0.000 1.972 80 C HN 0.371 nan 8.230 nan 0.000 0.522 81 F N 1.156 120.991 119.950 -0.192 0.000 2.622 81 F HA 0.294 4.821 4.527 0.000 0.000 0.338 81 F C -1.529 174.272 175.800 0.002 0.000 1.334 81 F CA -1.703 56.261 58.000 -0.060 0.000 1.179 81 F CB 0.335 39.237 39.000 -0.163 0.000 1.471 81 F HN 0.012 nan 8.300 nan 0.000 0.576 82 P HA -0.105 nan 4.420 nan 0.000 0.226 82 P C 0.336 177.689 177.300 0.089 0.000 1.153 82 P CA 1.302 64.441 63.100 0.066 0.000 0.777 82 P CB 0.288 31.995 31.700 0.013 0.000 0.794 83 D N -3.547 116.932 120.400 0.133 0.000 2.582 83 D HA -0.039 4.601 4.640 0.000 0.000 0.246 83 D C -0.045 176.298 176.300 0.072 0.000 1.334 83 D CA -0.824 53.225 54.000 0.082 0.000 0.805 83 D CB -1.087 39.738 40.800 0.041 0.000 1.087 83 D HN 0.128 nan 8.370 nan 0.000 0.499 84 W N 2.369 123.617 121.300 -0.086 0.000 2.257 84 W HA 0.330 4.990 4.660 0.000 0.000 0.337 84 W C -0.695 175.645 176.519 -0.298 0.000 1.321 84 W CA 0.094 57.306 57.345 -0.221 0.000 1.267 84 W CB 1.118 30.376 29.460 -0.336 0.000 1.187 84 W HN -0.113 nan 8.180 nan 0.000 0.565 85 V N 4.107 123.415 119.914 -1.010 0.000 2.709 85 V HA 0.510 4.631 4.120 0.000 0.000 0.308 85 V C -1.241 174.270 176.094 -0.972 0.000 1.062 85 V CA -1.501 60.349 62.300 -0.751 0.000 0.901 85 V CB 1.002 32.597 31.823 -0.381 0.000 1.003 85 V HN 0.557 nan 8.190 nan 0.000 0.425 86 W N 2.475 123.570 121.300 -0.341 0.000 2.315 86 W HA 0.706 5.366 4.660 0.000 0.000 0.316 86 W C 0.656 177.050 176.519 -0.207 0.000 1.211 86 W CA 0.047 57.254 57.345 -0.229 0.000 1.201 86 W CB 1.816 31.206 29.460 -0.117 0.000 1.184 86 W HN 0.925 nan 8.180 nan 0.000 0.544 87 T N -1.411 113.205 114.554 0.104 0.000 2.901 87 T HA 0.323 4.673 4.350 0.000 0.000 0.293 87 T C -0.259 174.496 174.700 0.090 0.000 1.084 87 T CA -0.798 61.331 62.100 0.048 0.000 1.008 87 T CB 1.610 70.474 68.868 -0.006 0.000 1.170 87 T HN 0.478 nan 8.240 nan 0.000 0.509 88 D N -0.027 120.417 120.400 0.073 0.000 2.697 88 D HA -0.156 4.484 4.640 0.000 0.000 0.235 88 D C -0.564 175.790 176.300 0.090 0.000 1.167 88 D CA 0.388 54.438 54.000 0.083 0.000 0.656 88 D CB -1.575 39.283 40.800 0.097 0.000 1.025 88 D HN 0.691 nan 8.370 nan 0.000 0.419 89 I N 0.879 121.489 120.570 0.066 0.000 2.452 89 I HA 0.080 4.250 4.170 0.000 0.000 0.287 89 I C 0.885 177.014 176.117 0.020 0.000 1.079 89 I CA 0.290 61.617 61.300 0.045 0.000 1.387 89 I CB 0.932 38.933 38.000 0.002 0.000 1.404 89 I HN 0.156 nan 8.210 nan 0.000 0.522 90 Q N 7.326 127.129 119.800 0.005 0.000 2.310 90 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 90 Q C -1.271 174.576 176.000 -0.255 0.000 1.025 90 Q CA -0.632 55.082 55.803 -0.148 0.000 0.772 90 Q CB 1.621 30.247 28.738 -0.187 0.000 1.253 90 Q HN 0.605 nan 8.270 nan 0.000 0.450 91 I N 4.301 124.706 120.570 -0.275 0.000 2.331 91 I HA 0.300 4.471 4.170 0.000 0.000 0.292 91 I C -0.859 175.074 176.117 -0.306 0.000 0.998 91 I CA -0.532 60.685 61.300 -0.139 0.000 1.267 91 I CB 0.686 38.677 38.000 -0.015 0.000 1.386 91 I HN 0.564 nan 8.210 nan 0.000 0.476 92 F N 4.521 124.619 119.950 0.247 0.000 2.402 92 F HA 0.362 4.889 4.527 0.000 0.000 0.355 92 F C 0.633 176.538 175.800 0.176 0.000 1.123 92 F CA -0.741 57.373 58.000 0.192 0.000 1.021 92 F CB 0.864 39.974 39.000 0.184 0.000 1.160 92 F HN 0.439 nan 8.300 nan 0.000 0.451 93 E N 1.177 121.472 120.200 0.159 0.000 2.392 93 E HA 0.378 4.728 4.350 0.000 0.000 0.259 93 E C 0.205 176.743 176.600 -0.103 0.000 1.108 93 E CA -0.263 56.028 56.400 -0.181 0.000 0.916 93 E CB 0.978 30.606 29.700 -0.121 0.000 0.989 93 E HN 0.652 nan 8.360 nan 0.000 0.432 94 T N -2.314 112.099 114.554 -0.236 0.000 2.858 94 T HA 0.047 4.397 4.350 0.000 0.000 0.285 94 T C 0.932 175.572 174.700 -0.100 0.000 1.052 94 T CA -0.833 61.204 62.100 -0.105 0.000 1.009 94 T CB 1.342 70.168 68.868 -0.070 0.000 1.241 94 T HN 0.487 nan 8.240 nan 0.000 0.542 95 Q N 0.359 120.120 119.800 -0.064 0.000 2.291 95 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 95 Q C 0.034 176.024 176.000 -0.017 0.000 0.976 95 Q CA 1.225 57.004 55.803 -0.040 0.000 0.875 95 Q CB -0.635 28.082 28.738 -0.034 0.000 0.927 95 Q HN 0.716 nan 8.270 nan 0.000 0.450 96 D N 2.396 122.800 120.400 0.005 0.000 2.313 96 D HA 0.141 4.781 4.640 0.000 0.000 0.239 96 D C -1.734 174.582 176.300 0.027 0.000 1.142 96 D CA -2.503 51.539 54.000 0.071 0.000 0.847 96 D CB 1.605 42.528 40.800 0.206 0.000 1.082 96 D HN -0.080 nan 8.370 nan 0.000 0.480 97 P HA -0.074 nan 4.420 nan 0.000 0.225 97 P C 0.345 177.703 177.300 0.096 0.000 1.148 97 P CA 0.582 63.685 63.100 0.005 0.000 0.779 97 P CB 0.459 32.178 31.700 0.031 0.000 0.780 98 N N -1.904 116.900 118.700 0.173 0.000 2.276 98 N HA 0.017 4.757 4.740 0.000 0.000 0.212 98 N C -0.480 175.290 175.510 0.434 0.000 1.127 98 N CA 0.178 53.408 53.050 0.300 0.000 0.834 98 N CB 0.152 38.768 38.487 0.216 0.000 1.014 98 N HN 0.213 nan 8.380 nan 0.000 0.491 99 W N 0.646 122.031 121.300 0.142 0.000 2.900 99 W HA 0.422 5.082 4.660 0.001 0.000 0.336 99 W C -1.806 174.685 176.519 -0.046 0.000 1.064 99 W CA -1.099 56.324 57.345 0.131 0.000 1.237 99 W CB 0.440 29.925 29.460 0.042 0.000 1.391 99 W HN -0.269 nan 8.180 nan 0.000 0.468 100 F N 3.272 123.511 119.950 0.482 0.000 2.593 100 F HA 0.583 5.110 4.527 0.000 0.000 0.320 100 F C -0.739 175.185 175.800 0.206 0.000 1.060 100 F CA -0.792 57.413 58.000 0.341 0.000 0.940 100 F CB 1.508 40.667 39.000 0.266 0.000 1.268 100 F HN 0.109 nan 8.300 nan 0.000 0.475 101 W N 0.758 122.368 121.300 0.517 0.000 2.864 101 W HA 0.795 5.456 4.660 0.001 0.000 0.343 101 W C -1.454 175.374 176.519 0.515 0.000 1.109 101 W CA -0.835 56.773 57.345 0.439 0.000 1.192 101 W CB 1.920 31.511 29.460 0.217 0.000 1.426 101 W HN 0.133 nan 8.180 nan 0.000 0.529 102 V N 1.677 121.999 119.914 0.681 0.000 2.588 102 V HA 0.327 4.447 4.120 0.000 0.000 0.304 102 V C -0.686 175.696 176.094 0.481 0.000 1.042 102 V CA -1.171 61.430 62.300 0.502 0.000 0.877 102 V CB 1.647 33.679 31.823 0.348 0.000 0.996 102 V HN 0.534 nan 8.190 nan 0.000 0.425 103 E N 3.576 124.040 120.200 0.441 0.000 2.166 103 E HA 0.708 5.058 4.350 0.000 0.000 0.275 103 E C -0.813 175.902 176.600 0.193 0.000 0.941 103 E CA -0.359 56.224 56.400 0.305 0.000 0.784 103 E CB 1.654 31.590 29.700 0.393 0.000 1.115 103 E HN 0.991 nan 8.360 nan 0.000 0.399 104 C N 2.157 121.525 119.300 0.114 0.000 3.320 104 C HA 0.684 5.144 4.460 0.000 0.000 0.335 104 C C -0.956 174.174 174.990 0.232 0.000 1.430 104 C CA -1.100 58.020 59.018 0.171 0.000 1.271 104 C CB 1.327 29.177 27.740 0.183 0.000 1.609 104 C HN 0.724 nan 8.230 nan 0.000 0.457 105 R N 0.523 121.200 120.500 0.296 0.000 2.797 105 R HA 0.862 5.203 4.340 0.000 0.000 0.251 105 R C -0.040 176.514 176.300 0.424 0.000 1.107 105 R CA 0.006 56.334 56.100 0.379 0.000 1.084 105 R CB 1.725 32.155 30.300 0.216 0.000 1.205 105 R HN 1.355 nan 8.270 nan 0.000 0.515 106 G N -0.039 108.981 108.800 0.366 0.000 2.718 106 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 106 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 106 G C -1.515 173.028 174.900 -0.595 0.000 1.421 106 G CA -0.583 44.408 45.100 -0.182 0.000 0.902 106 G HN 0.584 nan 8.290 nan 0.000 0.501 107 E N -0.296 119.083 120.200 -1.368 0.000 2.390 107 E HA 0.752 5.102 4.350 0.000 0.000 0.280 107 E C -0.393 175.634 176.600 -0.955 0.000 0.992 107 E CA -0.907 54.939 56.400 -0.924 0.000 0.790 107 E CB 2.059 31.543 29.700 -0.360 0.000 1.248 107 E HN 1.741 nan 8.360 nan 0.000 0.447 108 G N 0.008 108.674 108.800 -0.224 0.000 2.316 108 G HA2 0.503 4.463 3.960 0.000 0.000 0.296 108 G HA3 0.503 4.463 3.960 0.000 0.000 0.296 108 G C -1.218 173.863 174.900 0.302 0.000 1.399 108 G CA -0.447 44.699 45.100 0.078 0.000 0.833 108 G HN 0.791 nan 8.290 nan 0.000 0.565 109 A N -0.576 122.379 122.820 0.226 0.000 2.483 109 A HA 0.601 4.921 4.320 0.000 0.000 0.238 109 A C 0.100 177.823 177.584 0.231 0.000 1.070 109 A CA 0.257 52.403 52.037 0.182 0.000 0.770 109 A CB 0.341 19.395 19.000 0.091 0.000 1.008 109 A HN 1.570 nan 8.150 nan 0.000 0.497 110 I N 2.155 122.774 120.570 0.082 0.000 2.436 110 I HA 0.531 4.702 4.170 0.000 0.000 0.289 110 I C -1.163 174.834 176.117 -0.200 0.000 1.010 110 I CA -0.627 60.572 61.300 -0.168 0.000 1.098 110 I CB 1.772 39.601 38.000 -0.285 0.000 1.266 110 I HN 0.279 nan 8.210 nan 0.000 0.434 111 V N 8.088 127.862 119.914 -0.233 0.000 2.465 111 V HA 0.356 4.476 4.120 0.000 0.000 0.263 111 V C -0.568 175.563 176.094 0.061 0.000 0.981 111 V CA -0.348 61.905 62.300 -0.078 0.000 0.838 111 V CB 0.246 32.011 31.823 -0.097 0.000 1.068 111 V HN 0.510 nan 8.190 nan 0.000 0.458 112 F N 3.538 123.394 119.950 -0.156 0.000 2.411 112 F HA 0.504 5.031 4.527 0.000 0.000 0.352 112 F C -1.982 173.877 175.800 0.098 0.000 1.123 112 F CA -2.662 55.313 58.000 -0.042 0.000 1.044 112 F CB 2.435 41.462 39.000 0.045 0.000 1.135 112 F HN 0.261 nan 8.300 nan 0.000 0.461 113 P HA 0.111 nan 4.420 nan 0.000 0.265 113 P C 0.557 177.898 177.300 0.068 0.000 1.193 113 P CA 0.866 64.018 63.100 0.087 0.000 0.765 113 P CB 0.700 32.416 31.700 0.027 0.000 0.823 114 G N 0.942 109.714 108.800 -0.047 0.000 2.194 114 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 114 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 114 G C -0.369 174.211 174.900 -0.532 0.000 0.987 114 G CA -0.415 44.510 45.100 -0.292 0.000 0.635 114 G HN 0.467 nan 8.290 nan 0.000 0.520 115 Y N 0.552 120.888 120.300 0.060 0.000 2.562 115 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 115 Y C -2.035 173.880 175.900 0.026 0.000 1.025 115 Y CA -2.419 55.709 58.100 0.046 0.000 1.082 115 Y CB 1.220 39.719 38.460 0.066 0.000 1.264 115 Y HN -0.030 nan 8.280 nan 0.000 0.478 116 P HA 0.140 nan 4.420 nan 0.000 0.272 116 P C -0.602 176.747 177.300 0.082 0.000 1.223 116 P CA -0.633 62.525 63.100 0.097 0.000 0.784 116 P CB 0.619 32.364 31.700 0.075 0.000 0.923 117 R N 1.013 121.543 120.500 0.050 0.000 2.570 117 R HA 0.412 4.752 4.340 0.000 0.000 0.277 117 R C 0.218 176.532 176.300 0.024 0.000 1.039 117 R CA 0.578 56.693 56.100 0.026 0.000 1.065 117 R CB -0.288 30.023 30.300 0.019 0.000 0.964 117 R HN 0.773 nan 8.270 nan 0.000 0.428 118 G N 1.899 110.705 108.800 0.010 0.000 2.727 118 G HA2 0.286 4.246 3.960 0.000 0.000 0.289 118 G HA3 0.286 4.246 3.960 0.000 0.000 0.289 118 G C -1.673 173.264 174.900 0.062 0.000 1.418 118 G CA -0.540 44.577 45.100 0.028 0.000 0.818 118 G HN 0.449 nan 8.290 nan 0.000 0.486 119 Q N -0.244 119.613 119.800 0.095 0.000 2.331 119 Q HA 0.376 4.716 4.340 0.000 0.000 0.267 119 Q C -1.829 174.317 176.000 0.244 0.000 1.006 119 Q CA -0.729 55.163 55.803 0.147 0.000 0.818 119 Q CB 2.568 31.364 28.738 0.097 0.000 1.276 119 Q HN 0.525 nan 8.270 nan 0.000 0.450 120 Y N 2.470 122.867 120.300 0.161 0.000 2.364 120 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 120 Y C -0.964 175.098 175.900 0.270 0.000 0.975 120 Y CA -0.933 57.302 58.100 0.226 0.000 1.089 120 Y CB 1.234 39.895 38.460 0.335 0.000 1.192 120 Y HN 0.506 nan 8.280 nan 0.000 0.454 121 R N 4.856 125.370 120.500 0.024 0.000 2.621 121 R HA 0.475 4.815 4.340 0.000 0.000 0.284 121 R C -1.389 174.791 176.300 -0.199 0.000 0.998 121 R CA -0.955 55.073 56.100 -0.119 0.000 0.895 121 R CB 2.462 32.755 30.300 -0.012 0.000 1.195 121 R HN 0.863 nan 8.270 nan 0.000 0.450 122 N N -0.607 118.000 118.700 -0.155 0.000 2.934 122 N HA 0.184 4.924 4.740 0.000 0.000 0.253 122 N C -1.786 173.656 175.510 -0.114 0.000 1.466 122 N CA -0.708 52.188 53.050 -0.256 0.000 0.858 122 N CB 2.002 40.092 38.487 -0.661 0.000 1.459 122 N HN 0.470 nan 8.380 nan 0.000 0.532 123 H N 1.180 120.059 119.070 -0.318 0.000 2.457 123 H HA 0.458 5.014 4.556 0.000 0.000 0.335 123 H C -1.502 173.662 175.328 -0.273 0.000 1.115 123 H CA 0.035 56.031 56.048 -0.086 0.000 1.219 123 H CB 0.550 30.300 29.762 -0.020 0.000 1.471 123 H HN 0.379 nan 8.280 nan 0.000 0.491 124 F N 3.651 123.434 119.950 -0.277 0.000 2.576 124 F HA 0.420 4.947 4.527 0.001 0.000 0.313 124 F C -0.605 175.114 175.800 -0.136 0.000 1.078 124 F CA -0.817 57.148 58.000 -0.058 0.000 0.921 124 F CB 1.873 40.932 39.000 0.098 0.000 1.232 124 F HN 0.287 nan 8.300 nan 0.000 0.459 125 L N 3.319 124.671 121.223 0.215 0.000 2.362 125 L HA 0.536 4.876 4.340 0.000 0.000 0.275 125 L C -0.774 176.249 176.870 0.256 0.000 0.998 125 L CA -0.660 54.352 54.840 0.288 0.000 0.820 125 L CB 1.733 43.967 42.059 0.291 0.000 1.270 125 L HN 0.577 nan 8.230 nan 0.000 0.415 126 H N 1.131 120.375 119.070 0.289 0.000 2.572 126 H HA 0.358 4.914 4.556 0.000 0.000 0.359 126 H C -0.903 174.355 175.328 -0.118 0.000 1.134 126 H CA -0.474 55.572 56.048 -0.003 0.000 1.187 126 H CB 2.624 32.221 29.762 -0.276 0.000 1.597 126 H HN 0.468 nan 8.280 nan 0.000 0.524 127 S N 2.836 118.301 115.700 -0.390 0.000 2.475 127 S HA 0.546 5.016 4.470 0.000 0.000 0.298 127 S C -1.204 172.907 174.600 -0.815 0.000 1.119 127 S CA -0.569 57.131 58.200 -0.835 0.000 1.085 127 S CB 0.049 62.668 63.200 -0.969 0.000 1.028 127 S HN 0.386 nan 8.310 nan 0.000 0.489 128 F N 3.729 123.448 119.950 -0.387 0.000 2.499 128 F HA 0.523 5.050 4.527 0.000 0.000 0.333 128 F C 0.518 176.090 175.800 -0.380 0.000 1.138 128 F CA -0.743 57.009 58.000 -0.414 0.000 0.945 128 F CB 1.749 40.572 39.000 -0.293 0.000 1.181 128 F HN 0.371 nan 8.300 nan 0.000 0.435 129 R N 2.996 123.203 120.500 -0.489 0.000 2.514 129 R HA 0.655 4.995 4.340 0.000 0.000 0.301 129 R C -1.472 174.575 176.300 -0.422 0.000 0.962 129 R CA -0.812 55.005 56.100 -0.472 0.000 0.882 129 R CB 1.947 31.775 30.300 -0.788 0.000 1.143 129 R HN 0.447 nan 8.270 nan 0.000 0.452 130 F N 0.559 120.436 119.950 -0.120 0.000 2.507 130 F HA 0.381 4.908 4.527 0.000 0.000 0.327 130 F C 0.289 176.056 175.800 -0.054 0.000 1.068 130 F CA -0.550 57.410 58.000 -0.067 0.000 0.965 130 F CB 2.072 41.078 39.000 0.010 0.000 1.192 130 F HN 0.395 nan 8.300 nan 0.000 0.476 131 E N 1.810 122.085 120.200 0.126 0.000 2.291 131 E HA 0.230 4.581 4.350 0.000 0.000 0.276 131 E C -1.045 175.603 176.600 0.081 0.000 0.896 131 E CA -0.580 55.866 56.400 0.076 0.000 0.774 131 E CB 0.860 30.572 29.700 0.019 0.000 1.227 131 E HN 0.714 nan 8.360 nan 0.000 0.413 132 N N 2.996 121.732 118.700 0.060 0.000 2.735 132 N HA -0.213 4.528 4.740 0.000 0.000 0.248 132 N C 0.589 176.117 175.510 0.029 0.000 1.083 132 N CA 1.504 54.569 53.050 0.025 0.000 0.703 132 N CB -1.469 37.029 38.487 0.018 0.000 1.005 132 N HN 1.010 nan 8.380 nan 0.000 0.550 133 G N -1.428 107.422 108.800 0.083 0.000 2.166 133 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 133 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 133 G C 0.005 175.127 174.900 0.370 0.000 0.986 133 G CA 0.940 46.132 45.100 0.153 0.000 0.683 133 G HN 0.483 nan 8.290 nan 0.000 0.527 134 L N -0.664 120.726 121.223 0.279 0.000 2.333 134 L HA 0.629 4.969 4.340 0.000 0.000 0.263 134 L C 0.663 177.468 176.870 -0.107 0.000 1.014 134 L CA -1.515 53.407 54.840 0.136 0.000 0.820 134 L CB 1.841 43.940 42.059 0.066 0.000 1.352 134 L HN -0.030 nan 8.230 nan 0.000 0.421 135 I N 1.660 121.942 120.570 -0.479 0.000 2.452 135 I HA 0.012 4.182 4.170 0.000 0.000 0.287 135 I C 0.861 176.717 176.117 -0.434 0.000 1.079 135 I CA 0.103 60.853 61.300 -0.917 0.000 1.387 135 I CB 0.949 38.130 38.000 -1.365 0.000 1.404 135 I HN 0.583 nan 8.210 nan 0.000 0.522 136 K N 5.032 125.230 120.400 -0.336 0.000 2.211 136 K HA 0.126 4.447 4.320 0.000 0.000 0.201 136 K C 0.262 176.790 176.600 -0.120 0.000 1.052 136 K CA 1.084 57.284 56.287 -0.145 0.000 0.973 136 K CB 0.344 32.760 32.500 -0.141 0.000 0.766 136 K HN 0.630 nan 8.250 nan 0.000 0.466 137 E N 0.466 120.506 120.200 -0.266 0.000 2.307 137 E HA 0.085 4.435 4.350 0.000 0.000 0.280 137 E C -1.817 174.534 176.600 -0.415 0.000 0.900 137 E CA -0.563 55.679 56.400 -0.263 0.000 0.790 137 E CB 0.953 30.448 29.700 -0.342 0.000 1.261 137 E HN 0.058 nan 8.360 nan 0.000 0.405 138 Q N 4.438 124.057 119.800 -0.301 0.000 2.337 138 Q HA 0.479 4.819 4.340 0.000 0.000 0.266 138 Q C -1.392 174.292 176.000 -0.526 0.000 1.023 138 Q CA -0.473 55.010 55.803 -0.534 0.000 0.829 138 Q CB 1.471 30.008 28.738 -0.335 0.000 1.306 138 Q HN 0.634 nan 8.270 nan 0.000 0.449 139 R N 2.223 122.321 120.500 -0.671 0.000 2.574 139 R HA 0.347 4.687 4.340 0.000 0.000 0.288 139 R C -0.981 175.061 176.300 -0.430 0.000 1.004 139 R CA -0.628 55.041 56.100 -0.718 0.000 0.895 139 R CB 2.213 31.742 30.300 -1.284 0.000 1.191 139 R HN 0.597 nan 8.270 nan 0.000 0.444 140 E N 3.566 123.588 120.200 -0.295 0.000 2.175 140 E HA 0.339 4.689 4.350 0.000 0.000 0.278 140 E C -1.306 175.128 176.600 -0.276 0.000 0.969 140 E CA -0.518 55.723 56.400 -0.266 0.000 0.796 140 E CB 0.853 30.530 29.700 -0.038 0.000 1.104 140 E HN 0.328 nan 8.360 nan 0.000 0.395 141 F N 4.829 124.803 119.950 0.040 0.000 2.493 141 F HA 0.406 4.933 4.527 0.000 0.000 0.329 141 F C -0.014 175.843 175.800 0.095 0.000 1.126 141 F CA -0.821 57.256 58.000 0.129 0.000 0.937 141 F CB 1.449 40.542 39.000 0.156 0.000 1.146 141 F HN 0.460 nan 8.300 nan 0.000 0.442 142 M N 0.836 120.563 119.600 0.212 0.000 3.079 142 M HA 0.524 5.004 4.480 0.000 0.000 0.277 142 M C -1.484 174.834 176.300 0.031 0.000 1.317 142 M CA -0.966 54.347 55.300 0.022 0.000 0.793 142 M CB 0.886 33.377 32.600 -0.182 0.000 1.690 142 M HN 0.203 nan 8.290 nan 0.000 0.451 143 N N 0.855 119.531 118.700 -0.040 0.000 2.469 143 N HA 0.453 5.193 4.740 0.000 0.000 0.239 143 N C -2.237 173.205 175.510 -0.114 0.000 1.053 143 N CA -2.041 50.979 53.050 -0.049 0.000 0.937 143 N CB 0.691 39.152 38.487 -0.043 0.000 1.163 143 N HN 0.421 nan 8.380 nan 0.000 0.509 144 P HA -0.090 nan 4.420 nan 0.000 0.220 144 P C 0.939 177.757 177.300 -0.802 0.000 1.144 144 P CA 0.859 63.701 63.100 -0.431 0.000 0.800 144 P CB 0.223 31.651 31.700 -0.453 0.000 0.772 145 C N -0.642 118.323 119.300 -0.559 0.000 2.422 145 C HA -0.070 4.390 4.460 0.000 0.000 0.279 145 C C 2.501 177.412 174.990 -0.130 0.000 1.305 145 C CA 0.723 59.513 59.018 -0.381 0.000 1.757 145 C CB -1.405 26.290 27.740 -0.075 0.000 1.962 145 C HN 0.287 nan 8.230 nan 0.000 0.499 146 E N 0.462 120.629 120.200 -0.055 0.000 2.152 146 E HA -0.193 4.157 4.350 0.000 0.000 0.192 146 E C 2.068 178.773 176.600 0.174 0.000 0.983 146 E CA 0.799 57.259 56.400 0.100 0.000 0.818 146 E CB -0.527 29.249 29.700 0.126 0.000 0.758 146 E HN 0.738 nan 8.360 nan 0.000 0.467 147 Q N -0.414 119.412 119.800 0.044 0.000 2.083 147 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 147 Q C 1.829 177.765 176.000 -0.106 0.000 0.969 147 Q CA 0.824 56.480 55.803 -0.245 0.000 0.838 147 Q CB -0.018 28.476 28.738 -0.408 0.000 0.900 147 Q HN 0.107 nan 8.270 nan 0.000 0.436 148 F N 1.001 120.895 119.950 -0.093 0.000 2.095 148 F HA -0.179 4.348 4.527 0.000 0.000 0.298 148 F C 2.360 178.119 175.800 -0.068 0.000 1.104 148 F CA 1.305 59.251 58.000 -0.090 0.000 1.232 148 F CB -0.865 38.120 39.000 -0.025 0.000 0.987 148 F HN 0.103 nan 8.300 nan 0.000 0.475 149 R N 0.291 120.903 120.500 0.186 0.000 2.096 149 R HA -0.186 4.154 4.340 0.000 0.000 0.240 149 R C 2.421 178.767 176.300 0.075 0.000 1.139 149 R CA 1.986 58.159 56.100 0.122 0.000 0.952 149 R CB -0.867 29.502 30.300 0.115 0.000 0.854 149 R HN 0.413 nan 8.270 nan 0.000 0.436 150 S N 0.603 116.336 115.700 0.054 0.000 2.423 150 S HA -0.059 4.411 4.470 0.000 0.000 0.231 150 S C 1.798 176.363 174.600 -0.058 0.000 1.014 150 S CA 0.874 59.090 58.200 0.028 0.000 0.965 150 S CB -0.141 63.089 63.200 0.049 0.000 0.785 150 S HN 0.260 nan 8.310 nan 0.000 0.495 151 L N 0.905 122.055 121.223 -0.122 0.000 2.607 151 L HA 0.355 4.695 4.340 0.000 0.000 0.228 151 L C 1.713 178.588 176.870 0.009 0.000 1.123 151 L CA 0.271 55.004 54.840 -0.178 0.000 0.890 151 L CB -0.397 41.356 42.059 -0.510 0.000 1.103 151 L HN 0.576 nan 8.230 nan 0.000 0.468 152 G N 1.132 109.955 108.800 0.037 0.000 2.153 152 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 152 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 152 G C 0.193 175.137 174.900 0.073 0.000 0.994 152 G CA -0.044 45.098 45.100 0.070 0.000 0.698 152 G HN 0.318 nan 8.290 nan 0.000 0.521 153 I N 0.947 121.549 120.570 0.053 0.000 2.365 153 I HA 0.247 4.417 4.170 0.000 0.000 0.291 153 I C 0.778 176.895 176.117 -0.000 0.000 1.004 153 I CA -0.634 60.669 61.300 0.004 0.000 1.311 153 I CB 0.938 38.877 38.000 -0.102 0.000 1.401 153 I HN 0.132 nan 8.210 nan 0.000 0.491 154 E N 4.770 124.957 120.200 -0.022 0.000 2.376 154 E HA 0.141 4.492 4.350 0.000 0.000 0.266 154 E C -0.843 175.761 176.600 0.006 0.000 1.009 154 E CA -0.299 56.104 56.400 0.004 0.000 0.902 154 E CB 1.100 30.798 29.700 -0.004 0.000 0.972 154 E HN 0.284 nan 8.360 nan 0.000 0.439 155 V N 5.490 125.453 119.914 0.083 0.000 2.461 155 V HA 0.148 4.269 4.120 0.000 0.000 0.275 155 V C -1.816 174.338 176.094 0.099 0.000 1.047 155 V CA -1.677 60.719 62.300 0.159 0.000 0.955 155 V CB 0.551 32.494 31.823 0.200 0.000 0.988 155 V HN 0.645 nan 8.190 nan 0.000 0.471 156 P HA 0.146 nan 4.420 nan 0.000 0.266 156 P C -0.405 176.940 177.300 0.076 0.000 1.195 156 P CA -0.016 63.128 63.100 0.073 0.000 0.768 156 P CB 0.583 32.331 31.700 0.081 0.000 0.838 157 E N 1.546 121.778 120.200 0.053 0.000 2.171 157 E HA 0.343 4.693 4.350 0.000 0.000 0.271 157 E C -1.340 175.283 176.600 0.038 0.000 0.916 157 E CA -0.817 55.610 56.400 0.045 0.000 0.774 157 E CB 1.413 31.135 29.700 0.037 0.000 1.128 157 E HN 0.092 nan 8.360 nan 0.000 0.403 158 V N 5.240 125.175 119.914 0.035 0.000 2.370 158 V HA 0.356 4.476 4.120 0.000 0.000 0.279 158 V C 0.158 176.265 176.094 0.022 0.000 1.029 158 V CA -0.571 61.746 62.300 0.028 0.000 0.870 158 V CB 1.161 33.001 31.823 0.028 0.000 0.984 158 V HN 0.613 nan 8.190 nan 0.000 0.451 159 R N 4.449 124.960 120.500 0.019 0.000 2.308 159 R HA 0.529 4.869 4.340 0.000 0.000 0.305 159 R C -0.201 176.107 176.300 0.012 0.000 1.053 159 R CA -0.493 55.616 56.100 0.015 0.000 0.957 159 R CB 1.203 31.511 30.300 0.013 0.000 1.022 159 R HN 0.557 nan 8.270 nan 0.000 0.461 160 R N 2.203 122.709 120.500 0.010 0.000 3.050 160 R HA 0.129 4.470 4.340 0.000 0.000 0.275 160 R C -0.991 175.313 176.300 0.006 0.000 1.373 160 R CA -0.597 55.508 56.100 0.007 0.000 1.612 160 R CB 0.442 30.745 30.300 0.006 0.000 1.218 160 R HN 0.521 nan 8.270 nan 0.000 0.621 161 D N 0.464 120.868 120.400 0.006 0.000 2.425 161 D HA 0.147 4.787 4.640 0.000 0.000 0.247 161 D C 1.413 177.715 176.300 0.004 0.000 1.147 161 D CA 1.296 55.299 54.000 0.005 0.000 0.879 161 D CB 1.119 41.922 40.800 0.005 0.000 1.179 161 D HN 0.651 nan 8.370 nan 0.000 0.456 162 G N 1.827 110.629 108.800 0.003 0.000 2.176 162 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 162 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 162 G C 0.310 175.210 174.900 0.001 0.000 0.979 162 G CA 0.025 45.126 45.100 0.002 0.000 0.641 162 G HN 0.532 nan 8.290 nan 0.000 0.530 163 L N 2.883 124.106 121.223 0.001 0.000 2.584 163 L HA 0.519 4.859 4.340 0.000 0.000 0.272 163 L C -1.127 175.743 176.870 -0.001 0.000 1.195 163 L CA -1.404 53.435 54.840 -0.001 0.000 0.920 163 L CB -0.116 41.943 42.059 -0.000 0.000 1.173 163 L HN 0.078 nan 8.230 nan 0.000 0.489 164 P HA 0.262 nan 4.420 nan 0.000 0.272 164 P C -0.744 176.553 177.300 -0.003 0.000 1.230 164 P CA -0.337 62.762 63.100 -0.003 0.000 0.788 164 P CB 0.830 32.527 31.700 -0.004 0.000 0.949 165 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 58.198 58.200 -0.003 0.000 1.107 165 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517