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 1ay1_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAI MSASPGEKVT MTcSASSXSV SYMYWYQQKP GSSPRLLIYD DATA SEQUENCE STNLASGVPV RFSGSGSGTS YSLTISRMEA EDAATYYcQQ WSTYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.375 176.300 0.125 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 1.531 122.316 120.570 0.359 0.000 2.428 2 I HA 0.295 4.461 4.170 -0.007 0.000 0.289 2 I C 0.693 176.916 176.117 0.176 0.000 1.019 2 I CA -0.232 61.238 61.300 0.283 0.000 1.351 2 I CB 1.356 39.548 38.000 0.319 0.000 1.412 2 I HN 0.107 nan 8.210 nan 0.000 0.513 3 Q N 6.227 126.094 119.800 0.111 0.000 2.243 3 Q HA 0.503 4.839 4.340 -0.007 0.000 0.252 3 Q C -1.387 174.670 176.000 0.095 0.000 0.909 3 Q CA -0.652 55.200 55.803 0.082 0.000 0.922 3 Q CB 1.002 29.776 28.738 0.060 0.000 1.215 3 Q HN 0.497 nan 8.270 nan 0.000 0.427 4 M N 3.175 122.831 119.600 0.093 0.000 2.227 4 M HA 0.326 4.802 4.480 -0.007 0.000 0.335 4 M C -0.967 175.386 176.300 0.087 0.000 1.053 4 M CA -0.528 54.826 55.300 0.090 0.000 0.973 4 M CB 1.659 34.311 32.600 0.087 0.000 1.623 4 M HN 0.501 nan 8.290 nan 0.000 0.434 5 T N 3.470 118.075 114.554 0.085 0.000 2.772 5 T HA 0.378 4.724 4.350 -0.007 0.000 0.288 5 T C -0.159 174.600 174.700 0.098 0.000 0.994 5 T CA -0.559 61.592 62.100 0.085 0.000 0.951 5 T CB 1.097 70.010 68.868 0.075 0.000 0.933 5 T HN 0.509 nan 8.240 nan 0.000 0.447 6 Q N 2.425 122.285 119.800 0.100 0.000 2.340 6 Q HA 0.532 4.868 4.340 -0.007 0.000 0.259 6 Q C -0.593 175.468 176.000 0.101 0.000 0.964 6 Q CA -0.672 55.206 55.803 0.123 0.000 0.900 6 Q CB 1.243 30.057 28.738 0.127 0.000 1.228 6 Q HN 0.731 nan 8.270 nan 0.000 0.449 7 S N 2.511 118.275 115.700 0.107 0.000 2.647 7 S HA 0.640 5.106 4.470 -0.007 0.000 0.300 7 S C -2.561 172.086 174.600 0.077 0.000 1.129 7 S CA -1.405 56.842 58.200 0.078 0.000 1.029 7 S CB 1.697 64.938 63.200 0.067 0.000 1.007 7 S HN 0.368 nan 8.310 nan 0.000 0.484 8 P HA 0.476 nan 4.420 nan 0.000 0.287 8 P C 0.636 177.964 177.300 0.047 0.000 1.270 8 P CA -0.725 62.402 63.100 0.045 0.000 0.844 8 P CB 1.611 33.330 31.700 0.033 0.000 1.068 9 A N 3.092 125.933 122.820 0.035 0.000 1.930 9 A HA 0.054 4.370 4.320 -0.007 0.000 0.217 9 A C 1.194 178.795 177.584 0.027 0.000 1.175 9 A CA 1.188 53.243 52.037 0.030 0.000 0.627 9 A CB -0.633 18.378 19.000 0.020 0.000 0.815 9 A HN 0.604 nan 8.150 nan 0.000 0.443 10 I N -1.477 119.108 120.570 0.024 0.000 2.994 10 I HA 0.584 4.750 4.170 -0.007 0.000 0.306 10 I C -0.520 175.617 176.117 0.033 0.000 1.195 10 I CA -0.813 60.506 61.300 0.030 0.000 1.001 10 I CB 2.191 40.199 38.000 0.014 0.000 1.244 10 I HN 0.476 nan 8.210 nan 0.000 0.437 11 M N 1.810 121.440 119.600 0.050 0.000 2.790 11 M HA 0.659 5.136 4.480 -0.007 0.000 0.272 11 M C -1.684 174.662 176.300 0.076 0.000 1.168 11 M CA -0.510 54.820 55.300 0.050 0.000 0.829 11 M CB 2.382 35.005 32.600 0.038 0.000 1.675 11 M HN 0.543 nan 8.290 nan 0.000 0.505 12 S N 0.724 116.474 115.700 0.083 0.000 2.599 12 S HA 1.054 5.520 4.470 -0.007 0.000 0.294 12 S C -0.842 173.811 174.600 0.088 0.000 1.094 12 S CA -0.256 58.015 58.200 0.117 0.000 0.931 12 S CB 2.191 65.498 63.200 0.178 0.000 1.093 12 S HN 1.609 nan 8.310 nan 0.000 0.488 13 A N 1.063 123.934 122.820 0.084 0.000 2.589 13 A HA 0.775 5.091 4.320 -0.007 0.000 0.296 13 A C -0.556 177.051 177.584 0.039 0.000 1.062 13 A CA -0.823 51.245 52.037 0.050 0.000 0.686 13 A CB 1.216 20.232 19.000 0.026 0.000 1.282 13 A HN 0.881 nan 8.150 nan 0.000 0.404 14 S N 1.856 117.569 115.700 0.021 0.000 2.616 14 S HA 0.663 5.129 4.470 -0.007 0.000 0.277 14 S C -2.651 171.943 174.600 -0.010 0.000 1.234 14 S CA -1.123 57.078 58.200 0.001 0.000 1.028 14 S CB 0.885 64.084 63.200 -0.002 0.000 0.988 14 S HN 0.550 nan 8.310 nan 0.000 0.522 15 P HA 0.188 nan 4.420 nan 0.000 0.265 15 P C 0.960 178.243 177.300 -0.029 0.000 1.187 15 P CA 1.121 64.206 63.100 -0.025 0.000 0.766 15 P CB 0.172 31.856 31.700 -0.026 0.000 0.820 16 G N 1.154 109.930 108.800 -0.039 0.000 2.194 16 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.236 16 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.236 16 G C 0.063 174.939 174.900 -0.041 0.000 0.987 16 G CA -0.313 44.763 45.100 -0.041 0.000 0.635 16 G HN 0.545 nan 8.290 nan 0.000 0.520 17 E N 0.261 120.438 120.200 -0.038 0.000 2.280 17 E HA 0.474 4.820 4.350 -0.007 0.000 0.264 17 E C 0.010 176.579 176.600 -0.052 0.000 1.064 17 E CA -0.681 55.698 56.400 -0.036 0.000 0.900 17 E CB 1.119 30.806 29.700 -0.022 0.000 1.123 17 E HN 0.184 nan 8.360 nan 0.000 0.418 18 K N 1.745 122.115 120.400 -0.049 0.000 2.248 18 K HA 0.264 4.580 4.320 -0.007 0.000 0.281 18 K C -1.185 175.379 176.600 -0.060 0.000 1.054 18 K CA -0.327 55.923 56.287 -0.062 0.000 0.903 18 K CB 0.714 33.182 32.500 -0.053 0.000 1.077 18 K HN 0.202 nan 8.250 nan 0.000 0.474 19 V N 3.101 122.967 119.914 -0.079 0.000 2.547 19 V HA 0.428 4.544 4.120 -0.007 0.000 0.299 19 V C -0.294 175.738 176.094 -0.104 0.000 1.040 19 V CA -0.625 61.626 62.300 -0.083 0.000 0.913 19 V CB 1.917 33.684 31.823 -0.094 0.000 0.992 19 V HN 0.841 nan 8.190 nan 0.000 0.449 20 T N 5.830 120.328 114.554 -0.093 0.000 3.143 20 T HA 0.526 4.872 4.350 -0.007 0.000 0.312 20 T C -0.535 174.119 174.700 -0.077 0.000 0.986 20 T CA -0.511 61.530 62.100 -0.099 0.000 1.024 20 T CB 1.028 69.859 68.868 -0.062 0.000 1.030 20 T HN 0.689 nan 8.240 nan 0.000 0.448 21 M N 1.259 120.794 119.600 -0.109 0.000 2.705 21 M HA 0.822 5.298 4.480 -0.007 0.000 0.311 21 M C -0.754 175.599 176.300 0.088 0.000 1.214 21 M CA -0.783 54.508 55.300 -0.015 0.000 0.920 21 M CB 1.898 34.485 32.600 -0.022 0.000 1.687 21 M HN 0.304 nan 8.290 nan 0.000 0.481 22 T N 0.436 115.113 114.554 0.204 0.000 2.907 22 T HA 0.542 4.888 4.350 -0.007 0.000 0.292 22 T C -1.548 173.373 174.700 0.367 0.000 1.043 22 T CA -0.585 61.686 62.100 0.285 0.000 1.003 22 T CB 1.902 70.868 68.868 0.164 0.000 1.084 22 T HN 0.844 nan 8.240 nan 0.000 0.483 23 c N 2.548 121.373 118.600 0.375 0.000 2.432 23 c HA 0.719 5.285 4.570 -0.007 0.000 0.334 23 c C -0.257 173.964 174.090 0.219 0.000 1.155 23 c CA -0.363 56.105 56.329 0.232 0.000 1.335 23 c CB -0.449 42.088 42.510 0.045 0.000 1.964 23 c HN 0.908 nan 8.230 nan 0.000 0.444 24 S N 3.427 119.220 115.700 0.155 0.000 2.565 24 S HA 0.860 5.326 4.470 -0.007 0.000 0.290 24 S C -0.132 174.543 174.600 0.125 0.000 1.150 24 S CA -0.448 57.837 58.200 0.141 0.000 1.058 24 S CB 1.660 64.922 63.200 0.103 0.000 1.032 24 S HN 1.155 nan 8.310 nan 0.000 0.510 25 A N 1.325 124.223 122.820 0.131 0.000 2.350 25 A HA 0.623 4.939 4.320 -0.007 0.000 0.324 25 A C 1.082 178.717 177.584 0.084 0.000 1.118 25 A CA -0.600 51.500 52.037 0.104 0.000 0.783 25 A CB 0.809 19.872 19.000 0.105 0.000 1.236 25 A HN 0.863 nan 8.150 nan 0.000 0.457 26 S N 1.155 116.901 115.700 0.076 0.000 2.400 26 S HA -0.021 4.445 4.470 -0.007 0.000 0.232 26 S C 0.964 175.594 174.600 0.050 0.000 1.025 26 S CA 1.336 59.572 58.200 0.061 0.000 0.993 26 S CB -0.635 62.601 63.200 0.061 0.000 0.808 26 S HN 1.886 nan 8.310 nan 0.000 0.478 30 V N 1.142 121.076 119.914 0.032 0.000 2.789 30 V HA 0.852 4.968 4.120 -0.007 0.000 0.311 30 V C -0.869 175.220 176.094 -0.007 0.000 1.073 30 V CA -0.416 61.833 62.300 -0.086 0.000 0.921 30 V CB 2.262 33.971 31.823 -0.190 0.000 1.009 30 V HN 0.902 nan 8.190 nan 0.000 0.426 31 S N 7.096 122.726 115.700 -0.116 0.000 2.592 31 S HA 0.577 5.043 4.470 -0.007 0.000 0.305 31 S C -1.015 173.336 174.600 -0.415 0.000 1.118 31 S CA 0.027 58.168 58.200 -0.099 0.000 1.075 31 S CB -0.554 62.605 63.200 -0.069 0.000 1.107 31 S HN 1.888 nan 8.310 nan 0.000 0.503 32 Y N -0.279 120.051 120.300 0.050 0.000 2.600 32 Y HA -0.225 4.320 4.550 -0.007 0.000 0.035 32 Y C -0.884 174.876 175.900 -0.234 0.000 1.792 32 Y CA -0.672 57.385 58.100 -0.073 0.000 1.349 32 Y CB -1.713 36.712 38.460 -0.057 0.000 1.999 32 Y HN 0.472 nan 8.280 nan 0.000 0.269 33 M N 4.296 123.710 119.600 -0.309 0.000 2.227 33 M HA 0.674 5.150 4.480 -0.007 0.000 0.316 33 M C -1.126 175.201 176.300 0.046 0.000 1.144 33 M CA -0.242 54.905 55.300 -0.256 0.000 1.121 33 M CB 0.492 32.682 32.600 -0.684 0.000 1.440 33 M HN 0.535 nan 8.290 nan 0.000 0.473 34 Y N 0.811 120.984 120.300 -0.212 0.000 2.485 34 Y HA 0.543 5.089 4.550 -0.007 0.000 0.345 34 Y C -1.476 174.342 175.900 -0.135 0.000 0.998 34 Y CA -0.468 57.593 58.100 -0.065 0.000 1.059 34 Y CB 1.413 39.890 38.460 0.028 0.000 1.234 34 Y HN 0.675 nan 8.280 nan 0.000 0.461 35 W N 2.565 123.942 121.300 0.127 0.000 2.739 35 W HA 0.603 5.260 4.660 -0.005 0.000 0.331 35 W C -1.580 174.980 176.519 0.067 0.000 1.049 35 W CA -0.779 56.681 57.345 0.192 0.000 1.234 35 W CB 1.233 30.759 29.460 0.109 0.000 1.404 35 W HN 0.310 nan 8.180 nan 0.000 0.477 36 Y N 1.305 121.869 120.300 0.440 0.000 2.509 36 Y HA 0.417 4.962 4.550 -0.009 0.000 0.341 36 Y C -0.002 176.040 175.900 0.235 0.000 1.038 36 Y CA -1.359 56.914 58.100 0.288 0.000 1.089 36 Y CB 2.146 40.760 38.460 0.257 0.000 1.241 36 Y HN 0.306 nan 8.280 nan 0.000 0.468 37 Q N 2.605 122.507 119.800 0.170 0.000 2.333 37 Q HA 0.320 4.656 4.340 -0.007 0.000 0.267 37 Q C -1.432 174.525 176.000 -0.071 0.000 1.012 37 Q CA -0.873 54.821 55.803 -0.182 0.000 0.824 37 Q CB 1.651 30.218 28.738 -0.285 0.000 1.290 37 Q HN 0.615 nan 8.270 nan 0.000 0.449 38 Q N 4.061 123.793 119.800 -0.114 0.000 2.454 38 Q HA 0.236 4.572 4.340 -0.007 0.000 0.255 38 Q C -1.252 174.718 176.000 -0.050 0.000 1.034 38 Q CA -0.548 55.257 55.803 0.002 0.000 0.736 38 Q CB 1.036 29.866 28.738 0.154 0.000 1.210 38 Q HN 0.537 nan 8.270 nan 0.000 0.500 39 K N 4.238 124.610 120.400 -0.046 0.000 2.401 39 K HA 0.232 4.548 4.320 -0.007 0.000 0.278 39 K C -2.273 174.326 176.600 -0.001 0.000 1.018 39 K CA -1.582 54.689 56.287 -0.026 0.000 0.981 39 K CB 0.384 32.879 32.500 -0.009 0.000 0.933 39 K HN 0.454 nan 8.250 nan 0.000 0.477 40 P HA -0.081 nan 4.420 nan 0.000 0.262 40 P C 0.272 177.579 177.300 0.011 0.000 1.182 40 P CA 0.446 63.556 63.100 0.017 0.000 0.761 40 P CB 0.263 31.976 31.700 0.020 0.000 0.795 41 G N 1.824 110.630 108.800 0.011 0.000 2.298 41 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.287 41 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.287 41 G C -0.057 174.845 174.900 0.004 0.000 1.075 41 G CA 0.279 45.383 45.100 0.006 0.000 0.960 41 G HN 1.028 nan 8.290 nan 0.000 0.502 42 S N -2.366 113.336 115.700 0.003 0.000 2.597 42 S HA 0.731 5.197 4.470 -0.007 0.000 0.274 42 S C -0.224 174.377 174.600 0.001 0.000 1.132 42 S CA 0.055 58.256 58.200 0.002 0.000 0.835 42 S CB 1.043 64.246 63.200 0.005 0.000 1.092 42 S HN 1.188 nan 8.310 nan 0.000 0.457 43 S N 3.106 118.808 115.700 0.002 0.000 2.568 43 S HA 0.385 4.851 4.470 -0.007 0.000 0.282 43 S C -2.078 172.533 174.600 0.018 0.000 1.338 43 S CA -0.435 57.767 58.200 0.002 0.000 1.045 43 S CB -0.313 62.892 63.200 0.008 0.000 0.873 43 S HN 0.731 nan 8.310 nan 0.000 0.516 44 P HA 0.141 nan 4.420 nan 0.000 0.269 44 P C -0.686 176.695 177.300 0.136 0.000 1.215 44 P CA -0.263 62.885 63.100 0.080 0.000 0.780 44 P CB 0.447 32.173 31.700 0.043 0.000 0.898 45 R N 2.438 123.033 120.500 0.158 0.000 2.686 45 R HA 0.504 4.840 4.340 -0.007 0.000 0.283 45 R C -0.669 175.683 176.300 0.086 0.000 0.978 45 R CA -1.099 55.070 56.100 0.114 0.000 0.897 45 R CB 1.204 31.526 30.300 0.036 0.000 1.192 45 R HN 0.338 nan 8.270 nan 0.000 0.457 46 L N 5.061 126.261 121.223 -0.038 0.000 2.453 46 L HA 0.106 4.442 4.340 -0.007 0.000 0.272 46 L C -0.308 176.469 176.870 -0.156 0.000 1.182 46 L CA 0.350 55.002 54.840 -0.313 0.000 0.858 46 L CB 0.886 42.775 42.059 -0.283 0.000 1.120 46 L HN 0.980 nan 8.230 nan 0.000 0.474 47 L N 5.107 126.245 121.223 -0.142 0.000 2.519 47 L HA 0.319 4.655 4.340 -0.007 0.000 0.194 47 L C 0.290 177.127 176.870 -0.054 0.000 1.072 47 L CA 0.183 54.958 54.840 -0.109 0.000 0.845 47 L CB 0.573 42.543 42.059 -0.148 0.000 1.138 47 L HN 0.500 nan 8.230 nan 0.000 0.487 48 I N -0.149 120.419 120.570 -0.004 0.000 2.465 48 I HA 0.231 4.397 4.170 -0.007 0.000 0.291 48 I C -1.397 174.623 176.117 -0.161 0.000 1.014 48 I CA -0.867 60.428 61.300 -0.009 0.000 1.093 48 I CB 2.065 40.116 38.000 0.085 0.000 1.267 48 I HN 0.001 nan 8.210 nan 0.000 0.431 49 Y N 3.252 123.244 120.300 -0.513 0.000 2.425 49 Y HA 0.485 5.030 4.550 -0.008 0.000 0.344 49 Y C -0.107 175.258 175.900 -0.893 0.000 0.969 49 Y CA -1.592 55.813 58.100 -1.158 0.000 1.052 49 Y CB 1.212 39.200 38.460 -0.788 0.000 1.215 49 Y HN 0.671 nan 8.280 nan 0.000 0.451 50 D N 3.340 123.017 120.400 -1.205 0.000 2.739 50 D HA -0.241 4.395 4.640 -0.007 0.000 0.240 50 D C 0.408 176.463 176.300 -0.407 0.000 1.114 50 D CA 1.260 54.733 54.000 -0.879 0.000 0.695 50 D CB -0.799 39.402 40.800 -0.999 0.000 1.078 50 D HN 0.883 nan 8.370 nan 0.000 0.434 51 S N -2.681 112.919 115.700 -0.165 0.000 2.314 51 S HA -0.321 4.145 4.470 -0.007 0.000 0.232 51 S C 1.325 175.942 174.600 0.028 0.000 1.223 51 S CA 2.507 60.758 58.200 0.084 0.000 1.673 51 S CB -0.706 62.637 63.200 0.239 0.000 2.201 51 S HN 0.539 nan 8.310 nan 0.000 0.619 52 T N -0.481 113.989 114.554 -0.140 0.000 3.147 52 T HA 0.153 4.499 4.350 -0.007 0.000 0.275 52 T C -0.278 174.298 174.700 -0.207 0.000 0.879 52 T CA -0.392 61.637 62.100 -0.119 0.000 0.863 52 T CB 0.170 68.988 68.868 -0.084 0.000 1.236 52 T HN 0.249 nan 8.240 nan 0.000 0.582 53 N N 2.846 121.303 118.700 -0.405 0.000 2.411 53 N HA 0.330 5.066 4.740 -0.007 0.000 0.259 53 N C -0.548 174.774 175.510 -0.313 0.000 1.103 53 N CA -0.025 52.715 53.050 -0.515 0.000 0.954 53 N CB 0.737 38.527 38.487 -1.161 0.000 1.085 53 N HN 0.392 nan 8.380 nan 0.000 0.485 54 L N 1.802 122.977 121.223 -0.079 0.000 2.367 54 L HA 0.283 4.619 4.340 -0.007 0.000 0.275 54 L C 1.151 178.117 176.870 0.160 0.000 1.129 54 L CA -0.550 54.313 54.840 0.038 0.000 0.839 54 L CB 0.607 42.692 42.059 0.044 0.000 1.133 54 L HN 0.450 nan 8.230 nan 0.000 0.453 55 A N 3.251 126.155 122.820 0.141 0.000 2.366 55 A HA 0.330 4.646 4.320 -0.007 0.000 0.250 55 A C 0.394 178.003 177.584 0.042 0.000 1.099 55 A CA -0.299 51.785 52.037 0.077 0.000 0.794 55 A CB 0.258 19.249 19.000 -0.015 0.000 1.056 55 A HN 0.709 nan 8.150 nan 0.000 0.499 56 S N -0.635 115.067 115.700 0.003 0.000 2.564 56 S HA 0.467 4.933 4.470 -0.007 0.000 0.278 56 S C 1.256 175.864 174.600 0.013 0.000 1.333 56 S CA 0.623 58.829 58.200 0.010 0.000 1.048 56 S CB 0.884 64.079 63.200 -0.008 0.000 0.900 56 S HN 2.164 nan 8.310 nan 0.000 0.505 57 G N 1.055 109.871 108.800 0.026 0.000 2.159 57 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.256 57 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.256 57 G C -0.033 174.900 174.900 0.056 0.000 0.977 57 G CA -0.011 45.109 45.100 0.033 0.000 0.652 57 G HN 0.691 nan 8.290 nan 0.000 0.531 58 V N 1.496 121.451 119.914 0.068 0.000 2.427 58 V HA 0.500 4.616 4.120 -0.007 0.000 0.286 58 V C -1.556 174.644 176.094 0.177 0.000 1.034 58 V CA -1.575 60.796 62.300 0.119 0.000 0.893 58 V CB 1.650 33.517 31.823 0.074 0.000 0.982 58 V HN 0.101 nan 8.190 nan 0.000 0.452 59 P HA 0.089 nan 4.420 nan 0.000 0.271 59 P C 1.024 178.408 177.300 0.139 0.000 1.220 59 P CA -0.201 63.001 63.100 0.170 0.000 0.768 59 P CB 0.939 32.709 31.700 0.118 0.000 0.848 60 V N 3.275 123.217 119.914 0.047 0.000 2.636 60 V HA -0.325 3.791 4.120 -0.007 0.000 0.258 60 V C 1.846 177.917 176.094 -0.038 0.000 1.092 60 V CA 1.976 64.285 62.300 0.015 0.000 1.110 60 V CB -1.451 30.368 31.823 -0.008 0.000 0.685 60 V HN 0.598 nan 8.190 nan 0.000 0.481 61 R N -0.319 120.095 120.500 -0.143 0.000 2.241 61 R HA 0.004 4.340 4.340 -0.007 0.000 0.224 61 R C 0.387 176.511 176.300 -0.294 0.000 1.101 61 R CA 0.730 56.672 56.100 -0.262 0.000 0.995 61 R CB -0.610 29.460 30.300 -0.383 0.000 0.870 61 R HN 0.488 nan 8.270 nan 0.000 0.463 62 F N 1.959 121.875 119.950 -0.058 0.000 2.396 62 F HA 0.306 4.824 4.527 -0.016 0.000 0.343 62 F C 0.581 176.319 175.800 -0.103 0.000 1.104 62 F CA -0.470 57.475 58.000 -0.091 0.000 1.161 62 F CB 1.607 40.568 39.000 -0.065 0.000 1.146 62 F HN 0.071 nan 8.300 nan 0.000 0.522 63 S N 0.957 116.690 115.700 0.054 0.000 2.564 63 S HA 0.937 5.403 4.470 -0.007 0.000 0.274 63 S C -0.699 173.845 174.600 -0.094 0.000 1.124 63 S CA -0.823 57.364 58.200 -0.022 0.000 0.869 63 S CB 1.838 65.015 63.200 -0.038 0.000 1.105 63 S HN 0.959 nan 8.310 nan 0.000 0.472 64 G N -0.196 108.558 108.800 -0.077 0.000 2.591 64 G HA2 0.715 4.671 3.960 -0.007 0.000 0.306 64 G HA3 0.715 4.671 3.960 -0.007 0.000 0.306 64 G C -0.991 173.925 174.900 0.027 0.000 1.334 64 G CA -0.561 44.500 45.100 -0.066 0.000 0.981 64 G HN 1.004 nan 8.290 nan 0.000 0.491 65 S N -0.492 115.264 115.700 0.094 0.000 2.752 65 S HA 0.949 5.415 4.470 -0.007 0.000 0.284 65 S C -0.138 174.551 174.600 0.147 0.000 1.189 65 S CA 0.713 58.968 58.200 0.092 0.000 0.835 65 S CB 1.355 64.566 63.200 0.019 0.000 1.192 65 S HN 2.609 nan 8.310 nan 0.000 0.506 66 G N 0.445 109.241 108.800 -0.007 0.000 2.392 66 G HA2 0.391 4.347 3.960 -0.007 0.000 0.677 66 G HA3 0.391 4.347 3.960 -0.007 0.000 0.677 66 G C -0.736 173.880 174.900 -0.473 0.000 1.334 66 G CA 0.140 45.066 45.100 -0.289 0.000 0.961 66 G HN 1.484 nan 8.290 nan 0.000 0.616 67 S N -0.979 114.274 115.700 -0.745 0.000 2.565 67 S HA 0.866 5.332 4.470 -0.007 0.000 0.269 67 S C 1.077 175.435 174.600 -0.402 0.000 1.153 67 S CA 1.249 59.193 58.200 -0.427 0.000 0.835 67 S CB 1.036 64.147 63.200 -0.148 0.000 1.122 67 S HN 2.989 nan 8.310 nan 0.000 0.462 68 G N 2.325 111.078 108.800 -0.079 0.000 2.602 68 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.310 68 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.310 68 G C 0.827 175.790 174.900 0.105 0.000 1.183 68 G CA 1.565 46.673 45.100 0.014 0.000 0.979 68 G HN 2.006 nan 8.290 nan 0.000 0.545 69 T N -2.182 112.398 114.554 0.042 0.000 3.145 69 T HA 0.616 4.962 4.350 -0.007 0.000 0.255 69 T C 0.395 175.155 174.700 0.100 0.000 1.039 69 T CA 1.027 63.194 62.100 0.112 0.000 0.928 69 T CB 0.246 69.155 68.868 0.069 0.000 1.029 69 T HN 1.031 nan 8.240 nan 0.000 0.554 70 S N 0.736 116.394 115.700 -0.070 0.000 2.594 70 S HA 0.683 5.149 4.470 -0.007 0.000 0.296 70 S C -1.691 172.725 174.600 -0.306 0.000 1.124 70 S CA -0.708 57.455 58.200 -0.062 0.000 1.011 70 S CB 1.060 64.220 63.200 -0.067 0.000 1.016 70 S HN 0.409 nan 8.310 nan 0.000 0.485 71 Y N 0.971 121.362 120.300 0.152 0.000 2.492 71 Y HA 0.649 5.194 4.550 -0.008 0.000 0.346 71 Y C 0.240 176.358 175.900 0.362 0.000 0.997 71 Y CA -0.675 57.572 58.100 0.246 0.000 1.025 71 Y CB 2.225 40.840 38.460 0.259 0.000 1.263 71 Y HN 0.711 nan 8.280 nan 0.000 0.454 72 S N 2.236 118.202 115.700 0.443 0.000 2.569 72 S HA 0.798 5.264 4.470 -0.007 0.000 0.280 72 S C -2.107 172.437 174.600 -0.092 0.000 1.111 72 S CA -0.781 57.559 58.200 0.234 0.000 0.887 72 S CB 2.141 65.389 63.200 0.081 0.000 1.095 72 S HN 0.564 nan 8.310 nan 0.000 0.476 73 L N 1.655 122.591 121.223 -0.478 0.000 2.341 73 L HA 0.819 5.155 4.340 -0.007 0.000 0.278 73 L C -0.748 175.892 176.870 -0.383 0.000 1.005 73 L CA 0.280 54.664 54.840 -0.760 0.000 0.818 73 L CB 1.692 42.883 42.059 -1.446 0.000 1.259 73 L HN 0.980 nan 8.230 nan 0.000 0.418 74 T N 5.997 120.400 114.554 -0.251 0.000 2.876 74 T HA 0.645 4.992 4.350 -0.007 0.000 0.289 74 T C -0.502 174.132 174.700 -0.110 0.000 1.014 74 T CA -0.241 61.766 62.100 -0.156 0.000 0.986 74 T CB 1.380 70.183 68.868 -0.110 0.000 1.021 74 T HN 0.440 nan 8.240 nan 0.000 0.458 75 I N 2.753 123.247 120.570 -0.127 0.000 2.420 75 I HA 0.186 4.352 4.170 -0.007 0.000 0.282 75 I C 1.613 177.631 176.117 -0.164 0.000 1.019 75 I CA -0.664 60.525 61.300 -0.186 0.000 1.130 75 I CB 1.756 39.627 38.000 -0.215 0.000 1.262 75 I HN 0.802 nan 8.210 nan 0.000 0.454 76 S N 5.338 120.943 115.700 -0.158 0.000 2.368 76 S HA -0.220 4.246 4.470 -0.007 0.000 0.226 76 S C 1.094 175.625 174.600 -0.115 0.000 1.044 76 S CA 1.039 59.167 58.200 -0.119 0.000 1.062 76 S CB -0.092 63.043 63.200 -0.109 0.000 0.931 76 S HN 0.721 nan 8.310 nan 0.000 0.440 77 R N 0.293 120.706 120.500 -0.145 0.000 2.476 77 R HA 0.571 4.907 4.340 -0.007 0.000 0.305 77 R C -0.718 175.493 176.300 -0.147 0.000 0.965 77 R CA -0.658 55.369 56.100 -0.121 0.000 0.867 77 R CB 1.345 31.582 30.300 -0.104 0.000 1.176 77 R HN 0.439 nan 8.270 nan 0.000 0.447 78 M N 2.745 122.282 119.600 -0.107 0.000 2.233 78 M HA 0.252 4.728 4.480 -0.007 0.000 0.350 78 M C -0.919 175.339 176.300 -0.070 0.000 1.176 78 M CA 0.882 56.128 55.300 -0.090 0.000 1.150 78 M CB 0.903 33.474 32.600 -0.049 0.000 1.530 78 M HN 0.568 nan 8.290 nan 0.000 0.459 79 E N 2.621 122.788 120.200 -0.055 0.000 2.312 79 E HA 0.479 4.825 4.350 -0.007 0.000 0.267 79 E C 0.257 176.860 176.600 0.006 0.000 0.894 79 E CA -0.263 56.119 56.400 -0.031 0.000 0.773 79 E CB 1.884 31.560 29.700 -0.040 0.000 1.241 79 E HN 0.938 nan 8.360 nan 0.000 0.432 80 A N 2.418 125.240 122.820 0.004 0.000 1.903 80 A HA -0.246 4.070 4.320 -0.007 0.000 0.219 80 A C 1.652 179.260 177.584 0.039 0.000 1.191 80 A CA 2.073 54.118 52.037 0.014 0.000 0.638 80 A CB -0.587 18.412 19.000 -0.001 0.000 0.823 80 A HN 0.735 nan 8.150 nan 0.000 0.451 81 E N -0.023 120.203 120.200 0.044 0.000 2.533 81 E HA -0.172 4.174 4.350 -0.007 0.000 0.203 81 E C -0.200 176.477 176.600 0.128 0.000 1.101 81 E CA 1.183 57.625 56.400 0.070 0.000 0.894 81 E CB -0.413 29.324 29.700 0.062 0.000 0.843 81 E HN 0.574 nan 8.360 nan 0.000 0.552 82 D N 1.066 121.557 120.400 0.152 0.000 2.349 82 D HA 0.136 4.772 4.640 -0.007 0.000 0.214 82 D C 0.227 176.704 176.300 0.296 0.000 1.063 82 D CA 0.278 54.447 54.000 0.281 0.000 0.847 82 D CB 0.392 41.337 40.800 0.242 0.000 0.933 82 D HN 0.269 nan 8.370 nan 0.000 0.513 83 A N 0.901 123.827 122.820 0.177 0.000 2.476 83 A HA 0.544 4.860 4.320 -0.007 0.000 0.275 83 A C 0.387 178.051 177.584 0.133 0.000 1.133 83 A CA 0.333 52.467 52.037 0.162 0.000 0.797 83 A CB -0.114 18.943 19.000 0.096 0.000 1.081 83 A HN 0.191 nan 8.150 nan 0.000 0.510 84 A N 2.284 125.204 122.820 0.166 0.000 2.410 84 A HA 0.728 5.044 4.320 -0.007 0.000 0.300 84 A C -0.259 177.330 177.584 0.009 0.000 1.077 84 A CA -0.424 51.616 52.037 0.004 0.000 0.610 84 A CB 0.139 19.031 19.000 -0.180 0.000 1.371 84 A HN 0.804 nan 8.150 nan 0.000 0.510 85 T N 0.892 115.383 114.554 -0.105 0.000 2.837 85 T HA 0.639 4.985 4.350 -0.007 0.000 0.285 85 T C -1.415 173.157 174.700 -0.214 0.000 0.984 85 T CA 0.387 62.443 62.100 -0.072 0.000 1.049 85 T CB 0.295 69.109 68.868 -0.090 0.000 0.947 85 T HN 0.353 nan 8.240 nan 0.000 0.472 86 Y N 1.336 121.586 120.300 -0.082 0.000 2.376 86 Y HA 0.542 5.081 4.550 -0.017 0.000 0.340 86 Y C -0.625 175.282 175.900 0.011 0.000 0.965 86 Y CA -1.159 57.000 58.100 0.099 0.000 1.078 86 Y CB 1.228 39.801 38.460 0.189 0.000 1.193 86 Y HN 0.578 nan 8.280 nan 0.000 0.452 87 Y N 1.528 122.097 120.300 0.449 0.000 2.429 87 Y HA 0.577 5.123 4.550 -0.007 0.000 0.342 87 Y C 0.067 176.128 175.900 0.268 0.000 1.004 87 Y CA -1.315 56.975 58.100 0.317 0.000 1.075 87 Y CB 1.457 40.039 38.460 0.204 0.000 1.214 87 Y HN 0.730 nan 8.280 nan 0.000 0.455 88 c N 1.908 120.560 118.600 0.087 0.000 2.391 88 c HA 0.803 5.369 4.570 -0.007 0.000 0.339 88 c C -0.628 173.434 174.090 -0.048 0.000 1.205 88 c CA -0.675 55.394 56.329 -0.432 0.000 1.937 88 c CB 1.221 43.093 42.510 -1.064 0.000 2.341 88 c HN 0.858 nan 8.230 nan 0.000 0.516 89 Q N 1.557 121.322 119.800 -0.058 0.000 2.379 89 Q HA 0.595 4.931 4.340 -0.007 0.000 0.278 89 Q C -1.463 174.503 176.000 -0.056 0.000 1.068 89 Q CA -0.042 55.742 55.803 -0.032 0.000 0.816 89 Q CB 2.615 31.379 28.738 0.044 0.000 1.387 89 Q HN 1.032 nan 8.270 nan 0.000 0.413 90 Q N 1.236 121.027 119.800 -0.015 0.000 2.544 90 Q HA 0.601 4.937 4.340 -0.007 0.000 0.291 90 Q C -0.767 175.363 176.000 0.217 0.000 1.068 90 Q CA -0.703 55.098 55.803 -0.005 0.000 0.785 90 Q CB 1.220 29.851 28.738 -0.178 0.000 1.481 90 Q HN 0.852 nan 8.270 nan 0.000 0.430 91 W N 0.655 121.792 121.300 -0.272 0.000 1.526 91 W HA 0.392 5.049 4.660 -0.005 0.000 0.218 91 W C -0.604 175.739 176.519 -0.292 0.000 0.797 91 W CA -0.019 57.260 57.345 -0.110 0.000 0.997 91 W CB 0.568 29.953 29.460 -0.124 0.000 0.926 91 W HN 0.564 nan 8.180 nan 0.000 0.483 92 S N 1.299 116.966 115.700 -0.055 0.000 2.404 92 S HA -0.200 4.266 4.470 -0.007 0.000 0.191 92 S C 1.026 175.366 174.600 -0.433 0.000 1.254 92 S CA 1.491 59.502 58.200 -0.314 0.000 1.821 92 S CB -1.136 61.952 63.200 -0.188 0.000 0.822 92 S HN 0.211 nan 8.310 nan 0.000 0.370 93 T N 2.693 117.017 114.554 -0.383 0.000 3.416 93 T HA 0.187 4.533 4.350 -0.007 0.000 0.247 93 T C -1.415 173.229 174.700 -0.093 0.000 0.973 93 T CA 0.089 62.054 62.100 -0.225 0.000 1.166 93 T CB -1.279 67.494 68.868 -0.158 0.000 1.040 93 T HN 0.233 nan 8.240 nan 0.000 0.746 94 Y N 3.346 123.539 120.300 -0.177 0.000 2.581 94 Y HA 0.540 5.085 4.550 -0.007 0.000 0.345 94 Y C -2.017 173.798 175.900 -0.142 0.000 1.036 94 Y CA -3.037 54.972 58.100 -0.152 0.000 1.042 94 Y CB 1.454 39.817 38.460 -0.162 0.000 1.289 94 Y HN 0.459 nan 8.280 nan 0.000 0.471 95 P HA 0.240 nan 4.420 nan 0.000 0.276 95 P C -0.833 176.024 177.300 -0.738 0.000 1.243 95 P CA -0.455 62.498 63.100 -0.246 0.000 0.768 95 P CB 0.702 32.267 31.700 -0.225 0.000 0.856 96 L N 2.015 122.958 121.223 -0.466 0.000 2.490 96 L HA 0.482 4.818 4.340 -0.007 0.000 0.274 96 L C 0.202 176.614 176.870 -0.763 0.000 1.201 96 L CA 0.402 54.917 54.840 -0.542 0.000 0.869 96 L CB -0.360 41.591 42.059 -0.180 0.000 1.123 96 L HN 0.599 nan 8.230 nan 0.000 0.484 97 T N 0.384 114.466 114.554 -0.787 0.000 2.896 97 T HA 0.778 5.124 4.350 -0.007 0.000 0.297 97 T C -0.407 174.076 174.700 -0.361 0.000 1.108 97 T CA -0.629 61.184 62.100 -0.479 0.000 1.004 97 T CB 0.992 69.636 68.868 -0.372 0.000 1.159 97 T HN 0.460 nan 8.240 nan 0.000 0.499 98 F N -0.177 119.744 119.950 -0.048 0.000 2.572 98 F HA 0.818 5.341 4.527 -0.007 0.000 0.342 98 F C 1.118 176.943 175.800 0.042 0.000 1.064 98 F CA -0.753 57.245 58.000 -0.004 0.000 1.008 98 F CB 1.366 40.335 39.000 -0.052 0.000 1.303 98 F HN 1.008 nan 8.300 nan 0.000 0.492 99 G N -0.765 108.232 108.800 0.329 0.000 2.509 99 G HA2 0.514 4.470 3.960 -0.007 0.000 0.328 99 G HA3 0.514 4.470 3.960 -0.007 0.000 0.328 99 G C -0.144 174.932 174.900 0.295 0.000 1.194 99 G CA -0.466 44.770 45.100 0.226 0.000 0.967 99 G HN 0.844 nan 8.290 nan 0.000 0.488 100 A N -0.745 122.192 122.820 0.195 0.000 2.259 100 A HA 0.565 4.881 4.320 -0.007 0.000 0.208 100 A C 1.423 179.061 177.584 0.090 0.000 1.201 100 A CA 1.156 53.308 52.037 0.192 0.000 0.824 100 A CB -1.033 18.035 19.000 0.114 0.000 0.838 100 A HN 2.533 nan 8.150 nan 0.000 0.485 101 G N -1.849 106.916 108.800 -0.057 0.000 2.758 101 G HA2 0.014 3.970 3.960 -0.007 0.000 0.686 101 G HA3 0.014 3.970 3.960 -0.007 0.000 0.686 101 G C -0.405 174.416 174.900 -0.132 0.000 1.389 101 G CA -0.285 44.566 45.100 -0.415 0.000 0.845 101 G HN 0.693 nan 8.290 nan 0.000 0.572 102 T N 1.368 115.884 114.554 -0.063 0.000 2.840 102 T HA 0.505 4.851 4.350 -0.007 0.000 0.287 102 T C 0.177 174.925 174.700 0.080 0.000 0.991 102 T CA -0.565 61.563 62.100 0.048 0.000 0.964 102 T CB 1.511 70.447 68.868 0.112 0.000 0.954 102 T HN 0.675 nan 8.240 nan 0.000 0.438 103 K N 3.559 123.996 120.400 0.062 0.000 2.267 103 K HA 0.390 4.706 4.320 -0.007 0.000 0.282 103 K C -0.697 175.977 176.600 0.123 0.000 1.078 103 K CA -0.737 55.604 56.287 0.090 0.000 0.903 103 K CB 0.332 32.868 32.500 0.060 0.000 1.111 103 K HN 0.320 nan 8.250 nan 0.000 0.475 104 L N 5.182 126.517 121.223 0.187 0.000 2.268 104 L HA 0.231 4.567 4.340 -0.007 0.000 0.289 104 L C -0.661 176.302 176.870 0.155 0.000 1.064 104 L CA 0.326 55.268 54.840 0.170 0.000 0.824 104 L CB 0.603 42.801 42.059 0.231 0.000 1.202 104 L HN 0.610 nan 8.230 nan 0.000 0.433 105 E N 3.318 123.599 120.200 0.136 0.000 2.250 105 E HA 0.332 4.678 4.350 -0.007 0.000 0.269 105 E C -1.178 175.504 176.600 0.136 0.000 1.018 105 E CA -1.098 55.389 56.400 0.145 0.000 0.873 105 E CB 2.050 31.866 29.700 0.194 0.000 1.134 105 E HN 0.387 nan 8.360 nan 0.000 0.403 106 L N 2.290 123.581 121.223 0.112 0.000 2.290 106 L HA 0.210 4.546 4.340 -0.007 0.000 0.284 106 L C -0.196 176.726 176.870 0.087 0.000 1.078 106 L CA 0.168 55.050 54.840 0.071 0.000 0.815 106 L CB 0.597 42.665 42.059 0.014 0.000 1.162 106 L HN 0.336 nan 8.230 nan 0.000 0.435 107 K N 4.903 125.343 120.400 0.068 0.000 2.185 107 K HA 0.567 4.883 4.320 -0.007 0.000 0.271 107 K C -0.526 175.953 176.600 -0.201 0.000 1.013 107 K CA -0.462 55.856 56.287 0.052 0.000 0.943 107 K CB 0.706 33.266 32.500 0.099 0.000 0.998 107 K HN 0.854 nan 8.250 nan 0.000 0.468 108 R N 0.925 121.085 120.500 -0.567 0.000 2.766 108 R HA 0.544 4.880 4.340 -0.007 0.000 0.270 108 R C -1.403 174.605 176.300 -0.486 0.000 1.035 108 R CA -1.038 54.762 56.100 -0.500 0.000 0.911 108 R CB 0.498 30.503 30.300 -0.491 0.000 1.243 108 R HN 0.488 nan 8.270 nan 0.000 0.460 109 A N 1.006 123.682 122.820 -0.239 0.000 2.520 109 A HA 0.167 4.483 4.320 -0.007 0.000 0.235 109 A C -0.508 177.070 177.584 -0.010 0.000 1.065 109 A CA 0.063 52.049 52.037 -0.085 0.000 0.764 109 A CB -0.205 18.773 19.000 -0.038 0.000 1.002 109 A HN 0.638 nan 8.150 nan 0.000 0.502 110 D N 0.243 120.723 120.400 0.135 0.000 2.423 110 D HA 0.467 5.103 4.640 -0.007 0.000 0.238 110 D C 0.113 176.557 176.300 0.239 0.000 1.142 110 D CA 1.502 55.668 54.000 0.277 0.000 0.884 110 D CB 1.004 41.940 40.800 0.227 0.000 1.199 110 D HN 0.800 nan 8.370 nan 0.000 0.438 111 A N 0.694 123.719 122.820 0.342 0.000 2.488 111 A HA 0.663 4.979 4.320 -0.007 0.000 0.295 111 A C -0.711 177.056 177.584 0.305 0.000 1.045 111 A CA -0.658 51.536 52.037 0.262 0.000 0.703 111 A CB 1.436 20.561 19.000 0.208 0.000 1.271 111 A HN 0.534 nan 8.150 nan 0.000 0.400 112 A N 3.455 126.399 122.820 0.208 0.000 2.302 112 A HA 0.843 5.159 4.320 -0.007 0.000 0.285 112 A C -2.353 175.287 177.584 0.094 0.000 1.105 112 A CA -1.503 50.614 52.037 0.134 0.000 0.816 112 A CB -0.050 19.016 19.000 0.109 0.000 1.067 112 A HN 0.604 nan 8.150 nan 0.000 0.489 113 P HA 0.240 nan 4.420 nan 0.000 0.278 113 P C -0.586 176.735 177.300 0.036 0.000 1.238 113 P CA -0.038 63.091 63.100 0.048 0.000 0.794 113 P CB 0.915 32.461 31.700 -0.257 0.000 0.955 114 T N 1.943 116.550 114.554 0.088 0.000 2.738 114 T HA 0.280 4.626 4.350 -0.007 0.000 0.298 114 T C 0.170 174.909 174.700 0.066 0.000 0.962 114 T CA -0.254 61.885 62.100 0.064 0.000 0.972 114 T CB 0.115 69.028 68.868 0.076 0.000 0.928 114 T HN 0.080 nan 8.240 nan 0.000 0.474 115 V N 3.738 123.665 119.914 0.022 0.000 2.481 115 V HA 0.587 4.703 4.120 -0.007 0.000 0.286 115 V C 0.233 176.334 176.094 0.012 0.000 1.042 115 V CA -0.564 61.742 62.300 0.010 0.000 0.928 115 V CB 1.669 33.456 31.823 -0.061 0.000 0.986 115 V HN 0.888 nan 8.190 nan 0.000 0.462 116 S N 4.329 120.053 115.700 0.039 0.000 2.541 116 S HA 0.712 5.178 4.470 -0.007 0.000 0.280 116 S C -0.728 173.762 174.600 -0.184 0.000 1.112 116 S CA -0.427 57.731 58.200 -0.070 0.000 0.925 116 S CB 2.014 65.254 63.200 0.066 0.000 1.067 116 S HN 0.682 nan 8.310 nan 0.000 0.479 117 I N 2.216 122.556 120.570 -0.384 0.000 2.569 117 I HA 0.676 4.842 4.170 -0.007 0.000 0.296 117 I C -1.961 173.807 176.117 -0.583 0.000 1.028 117 I CA -1.074 60.081 61.300 -0.242 0.000 1.082 117 I CB 1.126 39.150 38.000 0.041 0.000 1.264 117 I HN 0.587 nan 8.210 nan 0.000 0.429 118 F N 6.831 126.779 119.950 -0.003 0.000 2.539 118 F HA 0.508 5.030 4.527 -0.008 0.000 0.328 118 F C -2.252 173.449 175.800 -0.165 0.000 1.148 118 F CA -2.153 55.771 58.000 -0.127 0.000 0.940 118 F CB 1.157 40.069 39.000 -0.147 0.000 1.194 118 F HN 0.252 nan 8.300 nan 0.000 0.438 119 P HA -0.002 nan 4.420 nan 0.000 0.270 119 P C -2.453 174.738 177.300 -0.181 0.000 1.216 119 P CA -0.622 62.227 63.100 -0.418 0.000 0.788 119 P CB -0.139 31.125 31.700 -0.727 0.000 0.883 120 P HA 0.042 nan 4.420 nan 0.000 0.275 120 P C -0.462 176.741 177.300 -0.163 0.000 1.227 120 P CA -0.061 62.887 63.100 -0.254 0.000 0.781 120 P CB 0.418 31.845 31.700 -0.455 0.000 0.906 121 S N 1.096 116.722 115.700 -0.123 0.000 2.562 121 S HA 0.051 4.517 4.470 -0.007 0.000 0.281 121 S C 1.558 176.115 174.600 -0.071 0.000 1.333 121 S CA -0.057 58.095 58.200 -0.081 0.000 1.052 121 S CB -0.010 63.147 63.200 -0.072 0.000 0.884 121 S HN 0.514 nan 8.310 nan 0.000 0.506 122 S N 2.067 117.741 115.700 -0.043 0.000 2.383 122 S HA -0.234 4.232 4.470 -0.007 0.000 0.229 122 S C 1.408 175.991 174.600 -0.029 0.000 1.030 122 S CA 1.355 59.539 58.200 -0.026 0.000 1.002 122 S CB -0.819 62.375 63.200 -0.011 0.000 0.829 122 S HN 0.865 nan 8.310 nan 0.000 0.467 123 E N 1.357 121.537 120.200 -0.033 0.000 2.085 123 E HA -0.252 4.094 4.350 -0.007 0.000 0.194 123 E C 2.357 178.934 176.600 -0.039 0.000 0.994 123 E CA 1.411 57.792 56.400 -0.031 0.000 0.801 123 E CB -0.257 29.424 29.700 -0.032 0.000 0.743 123 E HN 0.742 nan 8.360 nan 0.000 0.453 124 Q N 0.484 120.251 119.800 -0.056 0.000 2.046 124 Q HA -0.174 4.162 4.340 -0.007 0.000 0.200 124 Q C 2.219 178.180 176.000 -0.066 0.000 0.975 124 Q CA 0.852 56.614 55.803 -0.069 0.000 0.836 124 Q CB 0.094 28.773 28.738 -0.098 0.000 0.896 124 Q HN 0.210 nan 8.270 nan 0.000 0.428 125 L N 1.090 122.272 121.223 -0.067 0.000 2.081 125 L HA -0.180 4.156 4.340 -0.007 0.000 0.212 125 L C 2.732 179.591 176.870 -0.019 0.000 1.080 125 L CA 2.407 57.220 54.840 -0.046 0.000 0.754 125 L CB -1.926 40.120 42.059 -0.022 0.000 0.893 125 L HN 0.536 nan 8.230 nan 0.000 0.433 126 T N -4.529 110.015 114.554 -0.017 0.000 2.881 126 T HA -0.109 4.237 4.350 -0.007 0.000 0.270 126 T C 1.889 176.582 174.700 -0.011 0.000 1.068 126 T CA 1.397 63.492 62.100 -0.008 0.000 1.131 126 T CB -0.302 68.561 68.868 -0.008 0.000 0.871 126 T HN 0.184 nan 8.240 nan 0.000 0.479 127 S N 0.537 116.225 115.700 -0.020 0.000 2.522 127 S HA 0.388 4.854 4.470 -0.007 0.000 0.227 127 S C 1.732 176.321 174.600 -0.017 0.000 0.986 127 S CA 0.504 58.692 58.200 -0.020 0.000 0.929 127 S CB -0.295 62.889 63.200 -0.027 0.000 0.769 127 S HN 1.052 nan 8.310 nan 0.000 0.529 128 G N 0.622 109.411 108.800 -0.017 0.000 2.144 128 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.218 128 G HA3 -0.062 3.894 3.960 -0.007 0.000 0.218 128 G C 0.099 174.987 174.900 -0.020 0.000 0.988 128 G CA -0.348 44.746 45.100 -0.010 0.000 0.659 128 G HN 0.841 nan 8.290 nan 0.000 0.522 129 G N -1.095 107.678 108.800 -0.045 0.000 2.569 129 G HA2 0.972 4.928 3.960 -0.007 0.000 0.300 129 G HA3 0.972 4.928 3.960 -0.007 0.000 0.300 129 G C -0.582 174.241 174.900 -0.128 0.000 1.269 129 G CA -0.094 44.964 45.100 -0.069 0.000 0.959 129 G HN 1.702 nan 8.290 nan 0.000 0.478 130 A N 0.333 123.045 122.820 -0.181 0.000 2.442 130 A HA 0.748 5.064 4.320 -0.007 0.000 0.284 130 A C -0.479 176.908 177.584 -0.328 0.000 1.058 130 A CA -0.464 51.367 52.037 -0.343 0.000 0.738 130 A CB 1.426 20.069 19.000 -0.595 0.000 1.242 130 A HN 0.850 nan 8.150 nan 0.000 0.421 131 S N 0.834 116.352 115.700 -0.303 0.000 2.473 131 S HA 0.643 5.109 4.470 -0.007 0.000 0.307 131 S C -0.347 174.098 174.600 -0.259 0.000 1.094 131 S CA -0.544 57.500 58.200 -0.260 0.000 1.070 131 S CB 1.620 64.708 63.200 -0.187 0.000 1.019 131 S HN 0.722 nan 8.310 nan 0.000 0.480 132 V N 3.455 123.207 119.914 -0.270 0.000 2.398 132 V HA 0.497 4.613 4.120 -0.007 0.000 0.286 132 V C -0.244 175.830 176.094 -0.034 0.000 1.026 132 V CA -0.670 61.566 62.300 -0.107 0.000 0.868 132 V CB 1.408 33.189 31.823 -0.069 0.000 0.982 132 V HN 0.657 nan 8.190 nan 0.000 0.443 133 V N 3.788 123.767 119.914 0.109 0.000 2.513 133 V HA 0.464 4.580 4.120 -0.007 0.000 0.299 133 V C -0.237 175.971 176.094 0.191 0.000 1.035 133 V CA -0.425 61.916 62.300 0.068 0.000 0.889 133 V CB 1.868 33.556 31.823 -0.225 0.000 0.988 133 V HN 1.015 nan 8.190 nan 0.000 0.440 134 c N 6.044 124.741 118.600 0.162 0.000 2.396 134 c HA 0.722 5.288 4.570 -0.007 0.000 0.321 134 c C -0.916 173.175 174.090 0.001 0.000 1.233 134 c CA -0.676 55.688 56.329 0.059 0.000 1.440 134 c CB 0.063 42.550 42.510 -0.038 0.000 2.110 134 c HN 0.667 nan 8.230 nan 0.000 0.473 135 F N 5.859 125.915 119.950 0.178 0.000 2.436 135 F HA 0.690 5.215 4.527 -0.003 0.000 0.340 135 F C -0.131 175.706 175.800 0.061 0.000 1.113 135 F CA -1.026 57.051 58.000 0.129 0.000 1.022 135 F CB 1.433 40.553 39.000 0.199 0.000 1.128 135 F HN 0.272 nan 8.300 nan 0.000 0.466 136 L N 4.968 126.346 121.223 0.258 0.000 2.345 136 L HA 0.431 4.767 4.340 -0.007 0.000 0.274 136 L C -0.454 176.624 176.870 0.346 0.000 0.999 136 L CA -0.348 54.581 54.840 0.148 0.000 0.849 136 L CB 0.740 42.745 42.059 -0.091 0.000 1.220 136 L HN 0.415 nan 8.230 nan 0.000 0.422 137 N N 2.864 121.732 118.700 0.280 0.000 2.430 137 N HA 0.385 5.121 4.740 -0.007 0.000 0.298 137 N C -0.334 175.330 175.510 0.257 0.000 1.130 137 N CA -0.612 52.581 53.050 0.238 0.000 0.894 137 N CB 1.562 40.110 38.487 0.102 0.000 1.209 137 N HN 0.444 nan 8.380 nan 0.000 0.503 138 N N 0.596 119.359 118.700 0.106 0.000 2.671 138 N HA -0.204 4.532 4.740 -0.007 0.000 0.261 138 N C -1.159 174.439 175.510 0.147 0.000 1.053 138 N CA 0.770 53.850 53.050 0.049 0.000 0.732 138 N CB -1.376 37.143 38.487 0.052 0.000 0.887 138 N HN 0.435 nan 8.380 nan 0.000 0.546 139 F N -2.507 117.514 119.950 0.118 0.000 2.561 139 F HA 0.581 5.109 4.527 0.002 0.000 0.321 139 F C 0.922 176.929 175.800 0.345 0.000 1.065 139 F CA -1.332 56.739 58.000 0.118 0.000 0.934 139 F CB 0.517 39.431 39.000 -0.144 0.000 1.215 139 F HN -0.097 nan 8.300 nan 0.000 0.471 140 Y N 2.295 122.837 120.300 0.403 0.000 2.228 140 Y HA 0.333 4.885 4.550 0.003 0.000 0.267 140 Y C -1.840 174.399 175.900 0.565 0.000 1.072 140 Y CA -0.237 58.100 58.100 0.395 0.000 1.068 140 Y CB -1.250 37.386 38.460 0.293 0.000 1.015 140 Y HN 0.327 nan 8.280 nan 0.000 0.474 141 P HA -0.027 nan 4.420 nan 0.000 0.254 141 P C 0.263 177.685 177.300 0.202 0.000 1.186 141 P CA 0.636 63.642 63.100 -0.156 0.000 0.868 141 P CB -0.064 31.580 31.700 -0.094 0.000 0.856 142 K N 3.014 123.293 120.400 -0.201 0.000 2.304 142 K HA -0.181 4.135 4.320 -0.007 0.000 0.204 142 K C 0.077 176.765 176.600 0.147 0.000 1.044 142 K CA 1.125 57.236 56.287 -0.293 0.000 0.932 142 K CB -0.093 31.791 32.500 -1.027 0.000 0.735 142 K HN 0.416 nan 8.250 nan 0.000 0.468 143 D N 1.205 121.659 120.400 0.090 0.000 2.339 143 D HA 0.141 4.777 4.640 -0.007 0.000 0.256 143 D C -0.310 176.162 176.300 0.286 0.000 1.214 143 D CA 0.389 54.461 54.000 0.119 0.000 0.877 143 D CB 0.879 41.674 40.800 -0.009 0.000 1.111 143 D HN 0.249 nan 8.370 nan 0.000 0.478 144 I N 1.963 122.717 120.570 0.307 0.000 2.841 144 I HA 0.213 4.379 4.170 -0.007 0.000 0.298 144 I C -1.707 174.513 176.117 0.171 0.000 1.304 144 I CA -0.723 60.707 61.300 0.216 0.000 1.019 144 I CB 2.431 40.406 38.000 -0.042 0.000 1.282 144 I HN 0.012 nan 8.210 nan 0.000 0.432 145 N N 4.985 123.729 118.700 0.075 0.000 2.407 145 N HA 0.532 5.268 4.740 -0.007 0.000 0.277 145 N C -1.221 174.278 175.510 -0.018 0.000 0.995 145 N CA -0.223 52.864 53.050 0.060 0.000 0.903 145 N CB 2.382 40.897 38.487 0.047 0.000 1.218 145 N HN 0.276 nan 8.380 nan 0.000 0.487 146 V N 2.551 122.446 119.914 -0.031 0.000 2.612 146 V HA 0.518 4.634 4.120 -0.007 0.000 0.301 146 V C -0.015 176.015 176.094 -0.107 0.000 1.046 146 V CA -0.593 61.629 62.300 -0.131 0.000 0.946 146 V CB 1.573 33.291 31.823 -0.175 0.000 1.003 146 V HN 0.477 nan 8.190 nan 0.000 0.459 147 K N 2.483 122.762 120.400 -0.203 0.000 2.371 147 K HA 0.533 4.849 4.320 -0.007 0.000 0.251 147 K C -1.758 174.690 176.600 -0.253 0.000 0.934 147 K CA -0.336 55.878 56.287 -0.122 0.000 0.798 147 K CB 2.234 34.684 32.500 -0.083 0.000 1.204 147 K HN 0.589 nan 8.250 nan 0.000 0.427 148 W N 2.062 123.355 121.300 -0.012 0.000 2.529 148 W HA 0.419 5.075 4.660 -0.007 0.000 0.321 148 W C -0.336 176.165 176.519 -0.030 0.000 1.047 148 W CA -0.524 56.817 57.345 -0.007 0.000 1.216 148 W CB 1.663 31.130 29.460 0.012 0.000 1.357 148 W HN 0.176 nan 8.180 nan 0.000 0.489 149 K N 4.508 125.023 120.400 0.192 0.000 2.426 149 K HA 0.563 4.879 4.320 -0.007 0.000 0.254 149 K C -1.010 175.574 176.600 -0.027 0.000 0.936 149 K CA -0.803 55.510 56.287 0.044 0.000 0.801 149 K CB 2.114 34.594 32.500 -0.033 0.000 1.139 149 K HN 0.373 nan 8.250 nan 0.000 0.424 150 I N 2.986 123.472 120.570 -0.140 0.000 2.382 150 I HA 0.109 4.275 4.170 -0.007 0.000 0.285 150 I C -0.630 175.265 176.117 -0.369 0.000 1.007 150 I CA -0.491 60.577 61.300 -0.387 0.000 1.142 150 I CB 1.473 39.207 38.000 -0.444 0.000 1.289 150 I HN 0.663 nan 8.210 nan 0.000 0.453 151 D N 5.554 125.740 120.400 -0.357 0.000 2.689 151 D HA -0.193 4.443 4.640 -0.007 0.000 0.237 151 D C 1.158 177.376 176.300 -0.137 0.000 1.148 151 D CA 1.718 55.594 54.000 -0.206 0.000 0.656 151 D CB -0.837 39.897 40.800 -0.110 0.000 1.050 151 D HN 1.120 nan 8.370 nan 0.000 0.426 152 G N -1.606 107.115 108.800 -0.131 0.000 2.320 152 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.242 152 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.242 152 G C 0.541 175.400 174.900 -0.069 0.000 1.033 152 G CA 0.470 45.519 45.100 -0.086 0.000 0.620 152 G HN 0.622 nan 8.290 nan 0.000 0.517 153 S N 1.097 116.749 115.700 -0.081 0.000 2.523 153 S HA 0.448 4.914 4.470 -0.007 0.000 0.275 153 S C 0.222 174.799 174.600 -0.038 0.000 1.281 153 S CA -0.151 58.015 58.200 -0.057 0.000 1.050 153 S CB 1.657 64.817 63.200 -0.065 0.000 0.937 153 S HN 0.544 nan 8.310 nan 0.000 0.492 154 E N 2.273 122.468 120.200 -0.008 0.000 2.217 154 E HA 0.101 4.447 4.350 -0.007 0.000 0.279 154 E C -0.131 176.495 176.600 0.042 0.000 1.068 154 E CA -0.590 55.826 56.400 0.027 0.000 0.882 154 E CB 0.456 30.171 29.700 0.026 0.000 1.039 154 E HN 0.262 nan 8.360 nan 0.000 0.418 155 R N 3.658 124.209 120.500 0.085 0.000 2.202 155 R HA 0.081 4.417 4.340 -0.007 0.000 0.334 155 R C 0.048 176.409 176.300 0.101 0.000 1.036 155 R CA 0.044 56.186 56.100 0.070 0.000 0.878 155 R CB 0.848 31.184 30.300 0.061 0.000 1.067 155 R HN 0.609 nan 8.270 nan 0.000 0.457 156 Q N 2.327 122.165 119.800 0.064 0.000 2.281 156 Q HA 0.207 4.543 4.340 -0.007 0.000 0.215 156 Q C -0.913 175.116 176.000 0.049 0.000 0.867 156 Q CA 0.082 55.929 55.803 0.072 0.000 0.940 156 Q CB 0.402 29.176 28.738 0.059 0.000 1.111 156 Q HN 0.807 nan 8.270 nan 0.000 0.513 157 N N -2.006 116.707 118.700 0.022 0.000 2.314 157 N HA 0.585 5.321 4.740 -0.007 0.000 0.304 157 N C 0.197 175.692 175.510 -0.024 0.000 1.073 157 N CA -0.328 52.727 53.050 0.007 0.000 0.822 157 N CB 1.747 40.239 38.487 0.008 0.000 1.280 157 N HN -0.002 nan 8.380 nan 0.000 0.489 158 G N -0.713 108.070 108.800 -0.028 0.000 2.132 158 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.234 158 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.234 158 G C -0.438 174.402 174.900 -0.100 0.000 0.989 158 G CA 0.232 45.296 45.100 -0.059 0.000 0.676 158 G HN 0.559 nan 8.290 nan 0.000 0.522 159 V N 0.940 120.814 119.914 -0.067 0.000 2.612 159 V HA 0.786 4.902 4.120 -0.007 0.000 0.301 159 V C 0.559 176.657 176.094 0.006 0.000 1.046 159 V CA -0.767 61.491 62.300 -0.069 0.000 0.946 159 V CB 1.982 33.811 31.823 0.009 0.000 1.003 159 V HN 0.282 nan 8.190 nan 0.000 0.459 160 L N 3.849 125.083 121.223 0.019 0.000 2.409 160 L HA 0.586 4.922 4.340 -0.007 0.000 0.272 160 L C -0.833 176.087 176.870 0.084 0.000 0.980 160 L CA -0.562 54.311 54.840 0.055 0.000 0.826 160 L CB 2.099 44.178 42.059 0.034 0.000 1.268 160 L HN 0.592 nan 8.230 nan 0.000 0.407 161 N N 1.489 120.261 118.700 0.120 0.000 2.361 161 N HA 0.504 5.240 4.740 -0.007 0.000 0.302 161 N C -1.055 174.550 175.510 0.158 0.000 1.074 161 N CA -0.349 52.751 53.050 0.082 0.000 0.850 161 N CB 2.396 40.946 38.487 0.104 0.000 1.228 161 N HN 0.428 nan 8.380 nan 0.000 0.491 162 S N 1.498 117.236 115.700 0.063 0.000 2.677 162 S HA 0.500 4.966 4.470 -0.007 0.000 0.283 162 S C -1.498 173.211 174.600 0.182 0.000 1.159 162 S CA -0.741 57.588 58.200 0.214 0.000 1.001 162 S CB 0.612 63.905 63.200 0.155 0.000 1.032 162 S HN 0.413 nan 8.310 nan 0.000 0.487 163 W N 2.802 124.168 121.300 0.111 0.000 2.578 163 W HA 0.426 5.080 4.660 -0.011 0.000 0.353 163 W C 0.604 177.178 176.519 0.092 0.000 1.088 163 W CA -0.803 56.609 57.345 0.113 0.000 1.235 163 W CB 1.924 31.433 29.460 0.081 0.000 1.362 163 W HN 0.731 nan 8.180 nan 0.000 0.592 164 T N -1.498 113.257 114.554 0.334 0.000 2.912 164 T HA 0.236 4.582 4.350 -0.007 0.000 0.280 164 T C 0.046 174.899 174.700 0.255 0.000 0.989 164 T CA -0.765 61.462 62.100 0.212 0.000 0.995 164 T CB 1.767 70.705 68.868 0.116 0.000 1.077 164 T HN 0.184 nan 8.240 nan 0.000 0.531 165 D N 0.398 120.902 120.400 0.172 0.000 2.372 165 D HA 0.080 4.716 4.640 -0.007 0.000 0.243 165 D C 0.350 176.726 176.300 0.127 0.000 1.297 165 D CA -0.126 53.979 54.000 0.174 0.000 0.958 165 D CB 0.449 41.308 40.800 0.099 0.000 1.114 165 D HN 0.674 nan 8.370 nan 0.000 0.496 166 Q N 0.744 120.571 119.800 0.044 0.000 2.311 166 Q HA -0.039 4.297 4.340 -0.007 0.000 0.272 166 Q C -0.336 175.561 176.000 -0.170 0.000 1.012 166 Q CA -0.041 55.584 55.803 -0.296 0.000 0.891 166 Q CB 0.608 29.175 28.738 -0.286 0.000 1.201 166 Q HN 0.246 nan 8.270 nan 0.000 0.391 167 D N 1.979 122.250 120.400 -0.214 0.000 2.401 167 D HA -0.051 4.585 4.640 -0.007 0.000 0.254 167 D C 0.812 177.056 176.300 -0.093 0.000 1.192 167 D CA 0.361 54.288 54.000 -0.122 0.000 0.885 167 D CB 1.000 41.727 40.800 -0.121 0.000 1.147 167 D HN 0.771 nan 8.370 nan 0.000 0.478 168 S N 4.106 119.772 115.700 -0.057 0.000 2.374 168 S HA -0.302 4.164 4.470 -0.007 0.000 0.227 168 S C 1.657 176.232 174.600 -0.041 0.000 1.037 168 S CA 1.540 59.716 58.200 -0.039 0.000 1.024 168 S CB -0.240 62.946 63.200 -0.024 0.000 0.861 168 S HN 0.716 nan 8.310 nan 0.000 0.456 169 K N 1.699 122.073 120.400 -0.043 0.000 2.305 169 K HA 0.019 4.335 4.320 -0.007 0.000 0.199 169 K C 0.387 176.959 176.600 -0.048 0.000 1.047 169 K CA 1.235 57.499 56.287 -0.039 0.000 0.976 169 K CB -0.099 32.382 32.500 -0.032 0.000 0.765 169 K HN 0.572 nan 8.250 nan 0.000 0.474 170 D N -0.753 119.607 120.400 -0.066 0.000 2.740 170 D HA 0.050 4.686 4.640 -0.007 0.000 0.305 170 D C -0.738 175.495 176.300 -0.112 0.000 1.583 170 D CA -0.311 53.644 54.000 -0.076 0.000 0.790 170 D CB 0.060 40.826 40.800 -0.057 0.000 1.187 170 D HN 0.050 nan 8.370 nan 0.000 0.447 171 S N -1.006 114.614 115.700 -0.134 0.000 3.477 171 S HA -0.208 4.258 4.470 -0.007 0.000 0.357 171 S C 0.454 174.908 174.600 -0.245 0.000 1.083 171 S CA 1.298 59.387 58.200 -0.185 0.000 1.042 171 S CB -2.115 60.984 63.200 -0.167 0.000 0.911 171 S HN 0.661 nan 8.310 nan 0.000 0.490 172 T N -0.303 114.099 114.554 -0.253 0.000 2.952 172 T HA 0.715 5.061 4.350 -0.007 0.000 0.286 172 T C -0.508 173.931 174.700 -0.436 0.000 1.024 172 T CA -0.411 61.551 62.100 -0.230 0.000 1.029 172 T CB 0.635 69.443 68.868 -0.100 0.000 1.094 172 T HN 0.226 nan 8.240 nan 0.000 0.515 173 Y N -0.106 120.049 120.300 -0.242 0.000 2.630 173 Y HA 0.707 5.264 4.550 0.011 0.000 0.337 173 Y C 0.482 176.001 175.900 -0.635 0.000 1.051 173 Y CA -0.748 57.128 58.100 -0.373 0.000 1.121 173 Y CB 2.161 40.385 38.460 -0.394 0.000 1.299 173 Y HN 0.510 nan 8.280 nan 0.000 0.498 174 S N 1.471 117.060 115.700 -0.185 0.000 2.579 174 S HA 0.763 5.229 4.470 -0.007 0.000 0.272 174 S C -1.454 173.183 174.600 0.062 0.000 1.141 174 S CA -0.900 57.261 58.200 -0.065 0.000 0.843 174 S CB 2.023 65.216 63.200 -0.013 0.000 1.122 174 S HN 0.640 nan 8.310 nan 0.000 0.468 175 M N 1.508 121.174 119.600 0.109 0.000 2.520 175 M HA 0.694 5.170 4.480 -0.007 0.000 0.280 175 M C -1.883 174.429 176.300 0.020 0.000 1.232 175 M CA -0.386 54.816 55.300 -0.163 0.000 0.892 175 M CB 2.033 34.173 32.600 -0.766 0.000 1.728 175 M HN 0.663 nan 8.290 nan 0.000 0.475 176 S N 1.497 117.204 115.700 0.012 0.000 2.536 176 S HA 0.781 5.247 4.470 -0.007 0.000 0.287 176 S C -1.073 173.558 174.600 0.053 0.000 1.101 176 S CA -0.710 57.607 58.200 0.194 0.000 0.950 176 S CB 1.928 65.355 63.200 0.378 0.000 1.056 176 S HN 0.777 nan 8.310 nan 0.000 0.481 177 S N 1.465 117.235 115.700 0.117 0.000 2.647 177 S HA 0.665 5.131 4.470 -0.007 0.000 0.300 177 S C -1.017 173.754 174.600 0.284 0.000 1.129 177 S CA -0.414 57.918 58.200 0.220 0.000 1.029 177 S CB 0.957 64.366 63.200 0.348 0.000 1.007 177 S HN 0.797 nan 8.310 nan 0.000 0.484 178 T N 5.099 119.708 114.554 0.092 0.000 2.779 178 T HA 0.466 4.812 4.350 -0.007 0.000 0.280 178 T C -0.849 173.678 174.700 -0.288 0.000 0.987 178 T CA -0.416 61.639 62.100 -0.074 0.000 0.966 178 T CB 1.084 69.912 68.868 -0.067 0.000 0.933 178 T HN 0.513 nan 8.240 nan 0.000 0.442 179 L N 4.122 124.989 121.223 -0.594 0.000 2.277 179 L HA 0.502 4.838 4.340 -0.007 0.000 0.284 179 L C -0.201 176.422 176.870 -0.411 0.000 1.028 179 L CA 0.089 54.501 54.840 -0.712 0.000 0.835 179 L CB 0.754 42.011 42.059 -1.336 0.000 1.215 179 L HN 0.571 nan 8.230 nan 0.000 0.425 180 T N 6.278 120.675 114.554 -0.262 0.000 2.795 180 T HA 0.669 5.015 4.350 -0.007 0.000 0.282 180 T C -0.168 174.451 174.700 -0.135 0.000 0.980 180 T CA -0.269 61.721 62.100 -0.185 0.000 1.012 180 T CB 0.839 69.629 68.868 -0.129 0.000 0.936 180 T HN 0.446 nan 8.240 nan 0.000 0.457 181 L N 1.664 122.819 121.223 -0.114 0.000 2.301 181 L HA 0.623 4.959 4.340 -0.007 0.000 0.249 181 L C 0.460 177.315 176.870 -0.025 0.000 1.069 181 L CA -1.368 53.449 54.840 -0.038 0.000 0.865 181 L CB 2.187 44.264 42.059 0.030 0.000 1.467 181 L HN 0.613 nan 8.230 nan 0.000 0.419 182 T N -3.076 111.493 114.554 0.026 0.000 2.909 182 T HA 0.165 4.511 4.350 -0.007 0.000 0.289 182 T C 0.734 175.475 174.700 0.069 0.000 1.005 182 T CA -0.698 61.419 62.100 0.029 0.000 1.084 182 T CB 1.892 70.783 68.868 0.038 0.000 0.975 182 T HN 0.703 nan 8.240 nan 0.000 0.509 183 K N 1.339 121.769 120.400 0.051 0.000 2.074 183 K HA -0.236 4.080 4.320 -0.007 0.000 0.209 183 K C 1.758 178.450 176.600 0.153 0.000 1.048 183 K CA 2.220 58.566 56.287 0.098 0.000 0.926 183 K CB -0.330 32.204 32.500 0.057 0.000 0.713 183 K HN 0.870 nan 8.250 nan 0.000 0.444 184 D N -0.456 120.003 120.400 0.097 0.000 2.269 184 D HA -0.195 4.442 4.640 -0.007 0.000 0.208 184 D C 1.633 177.983 176.300 0.084 0.000 0.963 184 D CA 0.883 54.930 54.000 0.078 0.000 0.864 184 D CB -0.030 40.795 40.800 0.043 0.000 0.936 184 D HN 0.493 nan 8.370 nan 0.000 0.505 185 E N -0.757 119.520 120.200 0.127 0.000 2.230 185 E HA -0.156 4.190 4.350 -0.007 0.000 0.192 185 E C 1.856 178.630 176.600 0.291 0.000 0.987 185 E CA -0.005 56.493 56.400 0.164 0.000 0.841 185 E CB -0.141 29.666 29.700 0.178 0.000 0.783 185 E HN 0.267 nan 8.360 nan 0.000 0.481 186 Y N 1.941 122.337 120.300 0.160 0.000 2.163 186 Y HA -0.090 4.456 4.550 -0.007 0.000 0.288 186 Y C 1.518 177.561 175.900 0.238 0.000 1.136 186 Y CA 1.852 60.081 58.100 0.214 0.000 1.147 186 Y CB 0.084 38.575 38.460 0.051 0.000 0.987 186 Y HN 0.014 nan 8.280 nan 0.000 0.509 187 E N -0.019 120.219 120.200 0.062 0.000 2.511 187 E HA -0.104 4.242 4.350 -0.007 0.000 0.196 187 E C 1.617 178.166 176.600 -0.084 0.000 1.066 187 E CA 0.137 56.504 56.400 -0.055 0.000 0.871 187 E CB -0.079 29.645 29.700 0.039 0.000 0.863 187 E HN 0.383 nan 8.360 nan 0.000 0.520 188 R N 0.575 121.005 120.500 -0.116 0.000 2.334 188 R HA 0.071 4.407 4.340 -0.007 0.000 0.220 188 R C -0.413 175.536 176.300 -0.585 0.000 0.917 188 R CA 0.249 56.166 56.100 -0.305 0.000 1.073 188 R CB 0.200 30.294 30.300 -0.342 0.000 1.056 188 R HN 0.169 nan 8.270 nan 0.000 0.506 189 H N -2.749 116.280 119.070 -0.069 0.000 2.977 189 H HA 0.233 4.786 4.556 -0.006 0.000 0.350 189 H C -0.108 175.110 175.328 -0.184 0.000 1.238 189 H CA -0.837 55.126 56.048 -0.143 0.000 1.124 189 H CB 1.579 31.222 29.762 -0.198 0.000 1.866 189 H HN -0.150 nan 8.280 nan 0.000 0.550 190 N N -0.047 118.582 118.700 -0.119 0.000 2.672 190 N HA -0.016 4.720 4.740 -0.007 0.000 0.229 190 N C -0.210 175.148 175.510 -0.254 0.000 1.043 190 N CA 0.463 53.434 53.050 -0.133 0.000 0.932 190 N CB 0.601 39.038 38.487 -0.084 0.000 1.500 190 N HN 0.486 nan 8.380 nan 0.000 0.445 191 S N -0.062 115.394 115.700 -0.407 0.000 2.489 191 S HA 0.468 4.934 4.470 -0.007 0.000 0.291 191 S C -1.267 172.873 174.600 -0.766 0.000 1.151 191 S CA -0.568 57.368 58.200 -0.439 0.000 1.082 191 S CB 0.928 63.972 63.200 -0.259 0.000 1.019 191 S HN 0.203 nan 8.310 nan 0.000 0.492 192 Y N 1.088 121.100 120.300 -0.479 0.000 2.326 192 Y HA 0.495 5.041 4.550 -0.007 0.000 0.331 192 Y C 0.435 176.198 175.900 -0.228 0.000 0.962 192 Y CA -0.569 57.319 58.100 -0.354 0.000 1.167 192 Y CB 2.339 40.477 38.460 -0.537 0.000 1.148 192 Y HN 0.707 nan 8.280 nan 0.000 0.463 193 T N 2.626 117.199 114.554 0.032 0.000 2.863 193 T HA 0.407 4.753 4.350 -0.007 0.000 0.285 193 T C -1.322 173.251 174.700 -0.213 0.000 1.009 193 T CA -0.568 61.493 62.100 -0.065 0.000 0.989 193 T CB 1.339 70.149 68.868 -0.097 0.000 1.004 193 T HN 0.714 nan 8.240 nan 0.000 0.455 194 c N 3.787 122.157 118.600 -0.384 0.000 2.346 194 c HA 0.586 5.152 4.570 -0.007 0.000 0.326 194 c C -0.568 173.278 174.090 -0.406 0.000 1.224 194 c CA -0.469 55.433 56.329 -0.713 0.000 1.408 194 c CB -0.619 41.420 42.510 -0.784 0.000 2.089 194 c HN 0.935 nan 8.230 nan 0.000 0.456 195 E N 3.739 123.720 120.200 -0.364 0.000 2.176 195 E HA 0.629 4.975 4.350 -0.007 0.000 0.267 195 E C -0.617 175.858 176.600 -0.208 0.000 0.893 195 E CA -0.284 55.981 56.400 -0.224 0.000 0.761 195 E CB 1.998 31.605 29.700 -0.155 0.000 1.133 195 E HN 0.829 nan 8.360 nan 0.000 0.409 196 A N 2.663 125.380 122.820 -0.172 0.000 2.318 196 A HA 0.546 4.862 4.320 -0.007 0.000 0.324 196 A C -0.408 177.121 177.584 -0.092 0.000 1.170 196 A CA -0.531 51.410 52.037 -0.159 0.000 0.810 196 A CB 1.301 20.174 19.000 -0.212 0.000 1.198 196 A HN 0.471 nan 8.150 nan 0.000 0.484 197 T N 2.277 116.798 114.554 -0.055 0.000 2.791 197 T HA 0.553 4.899 4.350 -0.007 0.000 0.288 197 T C -0.988 173.745 174.700 0.055 0.000 0.999 197 T CA 0.098 62.194 62.100 -0.007 0.000 0.952 197 T CB 0.262 69.123 68.868 -0.012 0.000 0.938 197 T HN 0.779 nan 8.240 nan 0.000 0.444 198 H N 1.073 120.106 119.070 -0.062 0.000 2.895 198 H HA 0.411 4.961 4.556 -0.009 0.000 0.373 198 H C 1.026 176.351 175.328 -0.005 0.000 1.174 198 H CA -0.874 55.147 56.048 -0.044 0.000 1.144 198 H CB 1.649 31.362 29.762 -0.082 0.000 1.793 198 H HN 0.436 nan 8.280 nan 0.000 0.551 199 K N 0.568 120.675 120.400 -0.488 0.000 2.144 199 K HA -0.204 4.113 4.320 -0.007 0.000 0.209 199 K C 1.156 177.697 176.600 -0.099 0.000 1.047 199 K CA 2.366 58.482 56.287 -0.286 0.000 0.927 199 K CB -0.282 32.001 32.500 -0.361 0.000 0.716 199 K HN 0.791 nan 8.250 nan 0.000 0.454 200 T N -1.620 112.935 114.554 0.001 0.000 3.007 200 T HA -0.057 4.289 4.350 -0.007 0.000 0.270 200 T C 0.906 175.653 174.700 0.078 0.000 1.107 200 T CA 0.636 62.803 62.100 0.111 0.000 1.118 200 T CB -0.231 68.781 68.868 0.241 0.000 0.889 200 T HN 0.252 nan 8.240 nan 0.000 0.506 201 S N -0.155 115.583 115.700 0.063 0.000 2.538 201 S HA 0.497 4.963 4.470 -0.007 0.000 0.288 201 S C 0.583 175.193 174.600 0.017 0.000 1.108 201 S CA -0.722 57.501 58.200 0.038 0.000 0.971 201 S CB 2.067 65.291 63.200 0.039 0.000 1.041 201 S HN 0.110 nan 8.310 nan 0.000 0.483 202 T N 1.544 116.104 114.554 0.010 0.000 2.942 202 T HA 0.080 4.426 4.350 -0.007 0.000 0.265 202 T C 0.991 175.690 174.700 -0.002 0.000 1.062 202 T CA 0.974 63.075 62.100 0.001 0.000 1.139 202 T CB -0.362 68.507 68.868 0.001 0.000 0.883 202 T HN 0.863 nan 8.240 nan 0.000 0.468 203 S N 2.506 118.205 115.700 -0.001 0.000 2.578 203 S HA 0.574 5.040 4.470 -0.007 0.000 0.283 203 S C -2.811 171.782 174.600 -0.011 0.000 1.195 203 S CA -1.685 56.510 58.200 -0.008 0.000 1.050 203 S CB 1.592 64.787 63.200 -0.008 0.000 1.012 203 S HN 0.094 nan 8.310 nan 0.000 0.511 204 P HA 0.392 nan 4.420 nan 0.000 0.281 204 P C -0.689 176.585 177.300 -0.043 0.000 1.264 204 P CA -0.738 62.342 63.100 -0.033 0.000 0.824 204 P CB 0.578 32.251 31.700 -0.045 0.000 1.092 205 I N 1.384 121.920 120.570 -0.057 0.000 2.416 205 I HA 0.168 4.334 4.170 -0.007 0.000 0.288 205 I C 0.355 176.418 176.117 -0.089 0.000 1.051 205 I CA -0.448 60.813 61.300 -0.065 0.000 1.375 205 I CB 0.697 38.651 38.000 -0.078 0.000 1.407 205 I HN 0.053 nan 8.210 nan 0.000 0.516 206 V N 6.760 126.628 119.914 -0.077 0.000 2.448 206 V HA 0.434 4.550 4.120 -0.007 0.000 0.295 206 V C -0.092 175.954 176.094 -0.081 0.000 1.025 206 V CA -0.767 61.479 62.300 -0.090 0.000 0.859 206 V CB 2.116 33.896 31.823 -0.072 0.000 0.988 206 V HN 0.618 nan 8.190 nan 0.000 0.431 207 K N 2.773 123.112 120.400 -0.102 0.000 2.463 207 K HA 0.775 5.091 4.320 -0.007 0.000 0.255 207 K C -0.794 175.776 176.600 -0.050 0.000 0.942 207 K CA -0.021 56.224 56.287 -0.071 0.000 0.814 207 K CB 1.976 34.422 32.500 -0.089 0.000 1.122 207 K HN 0.738 nan 8.250 nan 0.000 0.425 208 S N 3.151 118.853 115.700 0.004 0.000 2.697 208 S HA 0.905 5.371 4.470 -0.007 0.000 0.289 208 S C -1.855 172.837 174.600 0.154 0.000 1.149 208 S CA -0.641 57.575 58.200 0.026 0.000 0.850 208 S CB 0.410 63.589 63.200 -0.036 0.000 1.151 208 S HN 0.513 nan 8.310 nan 0.000 0.491 209 F N 0.398 120.393 119.950 0.075 0.000 2.703 209 F HA 0.650 5.173 4.527 -0.007 0.000 0.308 209 F C -1.506 174.373 175.800 0.130 0.000 1.126 209 F CA -0.911 57.140 58.000 0.085 0.000 0.959 209 F CB 0.800 39.852 39.000 0.086 0.000 1.297 209 F HN 0.453 nan 8.300 nan 0.000 0.441 210 N N 2.542 121.400 118.700 0.264 0.000 2.272 210 N HA 0.444 5.180 4.740 -0.007 0.000 0.305 210 N C -0.656 175.057 175.510 0.339 0.000 1.103 210 N CA -0.871 52.262 53.050 0.138 0.000 0.791 210 N CB 2.592 41.118 38.487 0.064 0.000 1.356 210 N HN 0.591 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.659 120.500 0.265 0.000 2.786 211 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 211 R CA 0.000 56.260 56.100 0.266 0.000 0.921 211 R CB 0.000 30.381 30.300 0.135 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535