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 3jwd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS VSASVGDRVT ITcRASQDIS TWLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASTLQSGVPS RFSGSGSGTD FSLTINSLQP EDFATYYcQQ ANSFXFTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK LYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.348 176.300 0.079 0.000 2.045 1 D CA 0.000 54.084 54.000 0.139 0.000 0.868 1 D CB 0.000 40.930 40.800 0.217 0.000 0.688 2 I N 0.894 121.510 120.570 0.076 0.000 2.365 2 I HA 0.228 4.398 4.170 0.000 0.000 0.291 2 I C -0.424 175.727 176.117 0.057 0.000 1.004 2 I CA -0.255 61.071 61.300 0.043 0.000 1.311 2 I CB 0.596 38.600 38.000 0.008 0.000 1.401 2 I HN 0.134 nan 8.210 nan 0.000 0.491 3 Q N 7.606 127.437 119.800 0.051 0.000 2.256 3 Q HA 0.399 4.739 4.340 0.000 0.000 0.254 3 Q C -1.028 175.004 176.000 0.054 0.000 0.916 3 Q CA -0.590 55.246 55.803 0.057 0.000 0.932 3 Q CB 1.737 30.509 28.738 0.056 0.000 1.207 3 Q HN 0.533 nan 8.270 nan 0.000 0.426 4 M N 2.320 121.953 119.600 0.055 0.000 2.149 4 M HA 0.310 4.790 4.480 0.000 0.000 0.342 4 M C -0.730 175.617 176.300 0.079 0.000 1.068 4 M CA -0.254 55.076 55.300 0.050 0.000 0.991 4 M CB 1.190 33.798 32.600 0.014 0.000 1.596 4 M HN 0.438 nan 8.290 nan 0.000 0.439 5 T N 4.110 118.718 114.554 0.090 0.000 2.864 5 T HA 0.471 4.821 4.350 0.000 0.000 0.310 5 T C -0.065 174.711 174.700 0.127 0.000 1.040 5 T CA -0.792 61.370 62.100 0.104 0.000 0.977 5 T CB 0.912 69.835 68.868 0.091 0.000 0.976 5 T HN 0.617 nan 8.240 nan 0.000 0.459 6 Q N 1.458 121.347 119.800 0.148 0.000 2.266 6 Q HA 0.878 5.218 4.340 0.000 0.000 0.261 6 Q C -0.964 175.136 176.000 0.166 0.000 0.985 6 Q CA -0.938 54.976 55.803 0.185 0.000 0.873 6 Q CB 1.747 30.626 28.738 0.235 0.000 1.306 6 Q HN 0.385 nan 8.270 nan 0.000 0.447 7 S N 1.483 117.281 115.700 0.162 0.000 2.579 7 S HA 0.618 5.088 4.470 0.000 0.000 0.272 7 S C -2.648 172.022 174.600 0.116 0.000 1.141 7 S CA -1.043 57.233 58.200 0.125 0.000 0.843 7 S CB 1.884 65.143 63.200 0.099 0.000 1.122 7 S HN 0.578 nan 8.310 nan 0.000 0.468 8 P HA 0.256 nan 4.420 nan 0.000 0.275 8 P C 0.585 177.944 177.300 0.098 0.000 1.266 8 P CA -0.454 62.697 63.100 0.085 0.000 0.793 8 P CB 0.358 32.100 31.700 0.069 0.000 1.074 9 S N -1.967 113.785 115.700 0.087 0.000 2.414 9 S HA 0.036 4.506 4.470 0.000 0.000 0.227 9 S C 0.862 175.513 174.600 0.085 0.000 1.022 9 S CA 0.710 58.963 58.200 0.089 0.000 0.958 9 S CB -0.379 62.866 63.200 0.076 0.000 0.797 9 S HN 0.506 nan 8.310 nan 0.000 0.493 10 S N -0.556 115.191 115.700 0.078 0.000 2.546 10 S HA 0.680 5.150 4.470 0.000 0.000 0.274 10 S C -1.532 173.121 174.600 0.088 0.000 1.121 10 S CA -0.445 57.806 58.200 0.084 0.000 0.887 10 S CB 2.011 65.250 63.200 0.066 0.000 1.094 10 S HN 0.744 nan 8.310 nan 0.000 0.474 11 V N 3.909 123.889 119.914 0.109 0.000 2.777 11 V HA 0.791 4.911 4.120 0.000 0.000 0.306 11 V C -0.852 175.332 176.094 0.150 0.000 1.112 11 V CA -0.147 62.217 62.300 0.107 0.000 0.917 11 V CB 2.005 33.877 31.823 0.081 0.000 1.018 11 V HN 1.167 nan 8.190 nan 0.000 0.426 12 S N 5.669 121.462 115.700 0.155 0.000 2.462 12 S HA 0.976 5.446 4.470 0.000 0.000 0.294 12 S C -0.266 174.445 174.600 0.184 0.000 1.144 12 S CA 0.010 58.335 58.200 0.207 0.000 1.088 12 S CB 1.715 65.053 63.200 0.230 0.000 1.009 12 S HN 2.077 nan 8.310 nan 0.000 0.484 13 A N 2.295 125.263 122.820 0.247 0.000 2.572 13 A HA 0.812 5.132 4.320 0.000 0.000 0.295 13 A C -0.165 177.585 177.584 0.277 0.000 1.072 13 A CA -0.845 51.308 52.037 0.194 0.000 0.691 13 A CB 1.321 20.385 19.000 0.106 0.000 1.291 13 A HN 0.771 nan 8.150 nan 0.000 0.404 14 S N -0.501 115.302 115.700 0.170 0.000 2.681 14 S HA 0.548 5.018 4.470 0.000 0.000 0.270 14 S C 0.394 175.112 174.600 0.196 0.000 1.209 14 S CA -0.551 57.751 58.200 0.170 0.000 0.988 14 S CB 1.164 64.408 63.200 0.073 0.000 1.006 14 S HN 0.733 nan 8.310 nan 0.000 0.558 15 V N 1.354 121.380 119.914 0.186 0.000 2.843 15 V HA 0.423 4.543 4.120 0.000 0.000 0.305 15 V C 1.609 177.730 176.094 0.045 0.000 1.065 15 V CA 1.071 63.453 62.300 0.136 0.000 1.116 15 V CB 0.076 31.974 31.823 0.126 0.000 0.968 15 V HN 1.247 nan 8.190 nan 0.000 0.487 16 G N 2.507 111.308 108.800 0.001 0.000 2.284 16 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 16 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 16 G C 0.250 175.125 174.900 -0.042 0.000 0.997 16 G CA 0.391 45.475 45.100 -0.025 0.000 0.621 16 G HN 0.735 nan 8.290 nan 0.000 0.534 17 D N 0.430 120.812 120.400 -0.030 0.000 2.368 17 D HA 0.403 5.043 4.640 0.000 0.000 0.240 17 D C 0.759 177.007 176.300 -0.086 0.000 1.169 17 D CA -0.123 53.853 54.000 -0.040 0.000 0.906 17 D CB 0.453 41.249 40.800 -0.008 0.000 1.187 17 D HN 0.455 nan 8.370 nan 0.000 0.435 18 R N 1.627 122.075 120.500 -0.087 0.000 2.387 18 R HA 0.500 4.840 4.340 0.000 0.000 0.314 18 R C -1.478 174.751 176.300 -0.118 0.000 0.958 18 R CA -0.692 55.335 56.100 -0.122 0.000 0.846 18 R CB 0.887 31.121 30.300 -0.110 0.000 1.147 18 R HN 0.171 nan 8.270 nan 0.000 0.447 19 V N 2.887 122.704 119.914 -0.162 0.000 2.680 19 V HA 0.478 4.598 4.120 0.000 0.000 0.309 19 V C -0.433 175.554 176.094 -0.179 0.000 1.052 19 V CA -0.728 61.483 62.300 -0.149 0.000 0.908 19 V CB 2.227 33.954 31.823 -0.160 0.000 1.001 19 V HN 0.821 nan 8.190 nan 0.000 0.431 20 T N 5.637 120.110 114.554 -0.136 0.000 2.840 20 T HA 0.629 4.979 4.350 0.000 0.000 0.287 20 T C -0.456 174.179 174.700 -0.108 0.000 0.991 20 T CA -0.196 61.817 62.100 -0.145 0.000 0.964 20 T CB 0.960 69.768 68.868 -0.101 0.000 0.954 20 T HN 0.697 nan 8.240 nan 0.000 0.438 21 I N 1.131 121.609 120.570 -0.153 0.000 2.474 21 I HA 0.842 5.012 4.170 0.000 0.000 0.294 21 I C -0.024 176.112 176.117 0.030 0.000 1.005 21 I CA -0.794 60.480 61.300 -0.044 0.000 1.113 21 I CB 2.189 40.178 38.000 -0.019 0.000 1.289 21 I HN 0.586 nan 8.210 nan 0.000 0.436 22 T N 2.600 117.253 114.554 0.164 0.000 2.918 22 T HA 0.624 4.974 4.350 0.000 0.000 0.286 22 T C -0.558 174.371 174.700 0.381 0.000 1.026 22 T CA -0.639 61.617 62.100 0.260 0.000 1.031 22 T CB 1.654 70.616 68.868 0.158 0.000 1.046 22 T HN 0.863 nan 8.240 nan 0.000 0.479 23 c N 1.440 120.306 118.600 0.443 0.000 2.913 23 c HA 0.920 5.490 4.570 0.000 0.000 0.322 23 c C -0.889 173.382 174.090 0.303 0.000 1.292 23 c CA -0.703 55.819 56.329 0.321 0.000 1.649 23 c CB 1.453 44.065 42.510 0.170 0.000 2.139 23 c HN 1.218 nan 8.230 nan 0.000 0.475 24 R N 2.113 122.750 120.500 0.229 0.000 2.603 24 R HA 0.565 4.905 4.340 0.000 0.000 0.280 24 R C -1.181 175.216 176.300 0.161 0.000 1.185 24 R CA -0.093 56.130 56.100 0.204 0.000 1.039 24 R CB 1.011 31.391 30.300 0.134 0.000 1.247 24 R HN 0.978 nan 8.270 nan 0.000 0.413 25 A N 1.940 124.877 122.820 0.194 0.000 2.310 25 A HA 0.323 4.643 4.320 0.000 0.000 0.299 25 A C 1.045 178.684 177.584 0.091 0.000 1.147 25 A CA -0.087 52.029 52.037 0.131 0.000 0.818 25 A CB 1.138 20.233 19.000 0.158 0.000 1.096 25 A HN 0.918 nan 8.150 nan 0.000 0.495 26 S N 1.102 116.840 115.700 0.064 0.000 2.481 26 S HA 0.024 4.494 4.470 0.000 0.000 0.231 26 S C 0.559 175.181 174.600 0.037 0.000 0.996 26 S CA 0.863 59.091 58.200 0.047 0.000 0.942 26 S CB -0.182 63.041 63.200 0.039 0.000 0.768 26 S HN 0.739 nan 8.310 nan 0.000 0.520 27 Q N 0.393 120.218 119.800 0.041 0.000 2.416 27 Q HA 0.360 4.700 4.340 0.000 0.000 0.281 27 Q C -1.875 174.154 176.000 0.049 0.000 1.067 27 Q CA -0.917 54.904 55.803 0.030 0.000 0.809 27 Q CB 1.610 30.353 28.738 0.008 0.000 1.418 27 Q HN 0.140 nan 8.270 nan 0.000 0.411 28 D N 2.047 122.471 120.400 0.041 0.000 2.487 28 D HA 0.008 4.648 4.640 0.000 0.000 0.243 28 D C 0.167 176.516 176.300 0.082 0.000 1.154 28 D CA 0.583 54.618 54.000 0.058 0.000 0.876 28 D CB 0.517 41.336 40.800 0.032 0.000 1.161 28 D HN 0.581 nan 8.370 nan 0.000 0.478 29 I N 0.600 121.258 120.570 0.147 0.000 3.966 29 I HA 0.258 4.428 4.170 0.000 0.000 0.324 29 I C 0.703 176.966 176.117 0.243 0.000 1.517 29 I CA -0.637 60.764 61.300 0.168 0.000 1.117 29 I CB 0.011 38.089 38.000 0.130 0.000 1.190 29 I HN 0.363 nan 8.210 nan 0.000 0.466 30 S N 2.455 118.268 115.700 0.189 0.000 3.790 30 S HA -0.289 4.181 4.470 0.000 0.000 0.628 30 S C 1.083 175.776 174.600 0.154 0.000 2.348 30 S CA 2.179 60.446 58.200 0.113 0.000 3.927 30 S CB -1.438 61.804 63.200 0.070 0.000 0.236 30 S HN 0.978 nan 8.310 nan 0.000 0.953 31 T N -1.417 113.088 114.554 -0.081 0.000 3.186 31 T HA 0.387 4.737 4.350 0.000 0.000 0.257 31 T C 0.055 174.637 174.700 -0.196 0.000 1.029 31 T CA 0.163 62.220 62.100 -0.073 0.000 0.916 31 T CB -0.606 68.119 68.868 -0.238 0.000 1.041 31 T HN 0.472 nan 8.240 nan 0.000 0.562 32 W N 1.822 123.136 121.300 0.022 0.000 1.864 32 W HA 0.641 5.301 4.660 0.000 0.000 0.425 32 W C -0.299 176.075 176.519 -0.241 0.000 0.791 32 W CA -1.227 56.068 57.345 -0.084 0.000 1.650 32 W CB 0.110 29.511 29.460 -0.099 0.000 1.791 32 W HN 0.220 nan 8.180 nan 0.000 0.266 33 L N 2.227 123.399 121.223 -0.084 0.000 2.359 33 L HA 0.938 5.278 4.340 0.000 0.000 0.256 33 L C -0.822 175.909 176.870 -0.233 0.000 1.026 33 L CA -0.881 53.736 54.840 -0.372 0.000 0.828 33 L CB 1.912 43.456 42.059 -0.858 0.000 1.406 33 L HN 0.072 nan 8.230 nan 0.000 0.413 34 A N 1.649 124.228 122.820 -0.402 0.000 2.520 34 A HA 0.729 5.049 4.320 0.000 0.000 0.298 34 A C -2.352 174.860 177.584 -0.620 0.000 1.051 34 A CA -0.383 51.443 52.037 -0.351 0.000 0.690 34 A CB 0.821 19.663 19.000 -0.265 0.000 1.281 34 A HN 0.631 nan 8.150 nan 0.000 0.402 35 W N 0.688 121.788 121.300 -0.334 0.000 2.632 35 W HA 0.691 5.351 4.660 0.000 0.000 0.328 35 W C -0.913 175.422 176.519 -0.308 0.000 1.044 35 W CA -0.026 57.204 57.345 -0.191 0.000 1.225 35 W CB 1.437 30.882 29.460 -0.024 0.000 1.396 35 W HN 0.626 nan 8.180 nan 0.000 0.499 36 Y N 1.084 121.682 120.300 0.496 0.000 2.524 36 Y HA 0.393 4.943 4.550 0.000 0.000 0.344 36 Y C 0.072 176.173 175.900 0.335 0.000 1.012 36 Y CA -1.357 56.969 58.100 0.376 0.000 1.068 36 Y CB 2.041 40.721 38.460 0.366 0.000 1.249 36 Y HN 0.296 nan 8.280 nan 0.000 0.468 37 Q N 2.532 122.519 119.800 0.311 0.000 2.309 37 Q HA 0.412 4.753 4.340 0.000 0.000 0.264 37 Q C -1.533 174.452 176.000 -0.024 0.000 1.008 37 Q CA -0.853 54.909 55.803 -0.068 0.000 0.853 37 Q CB 2.012 30.685 28.738 -0.107 0.000 1.314 37 Q HN 0.800 nan 8.270 nan 0.000 0.448 38 Q N 3.388 123.105 119.800 -0.138 0.000 2.309 38 Q HA 0.314 4.654 4.340 0.000 0.000 0.254 38 Q C -1.655 174.309 176.000 -0.061 0.000 0.938 38 Q CA -0.441 55.344 55.803 -0.030 0.000 0.789 38 Q CB 1.505 30.297 28.738 0.089 0.000 1.313 38 Q HN 0.557 nan 8.270 nan 0.000 0.438 39 K N 3.566 123.947 120.400 -0.032 0.000 2.118 39 K HA 0.447 4.767 4.320 0.000 0.000 0.267 39 K C -2.427 174.177 176.600 0.008 0.000 0.991 39 K CA -1.788 54.493 56.287 -0.010 0.000 0.916 39 K CB 0.803 33.307 32.500 0.006 0.000 1.041 39 K HN 0.393 nan 8.250 nan 0.000 0.455 40 P HA -0.063 nan 4.420 nan 0.000 0.262 40 P C 0.424 177.733 177.300 0.014 0.000 1.182 40 P CA 0.892 64.005 63.100 0.021 0.000 0.761 40 P CB 0.408 32.126 31.700 0.029 0.000 0.795 41 G N 1.259 110.065 108.800 0.009 0.000 2.157 41 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 41 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 41 G C 0.086 174.984 174.900 -0.002 0.000 0.979 41 G CA -0.041 45.061 45.100 0.003 0.000 0.650 41 G HN 0.580 nan 8.290 nan 0.000 0.529 42 K N -0.763 119.635 120.400 -0.003 0.000 2.499 42 K HA 0.748 5.068 4.320 0.000 0.000 0.277 42 K C -0.085 176.506 176.600 -0.015 0.000 1.025 42 K CA -0.384 55.898 56.287 -0.008 0.000 0.900 42 K CB 1.875 34.374 32.500 -0.001 0.000 1.494 42 K HN 0.628 nan 8.250 nan 0.000 0.442 43 A N 1.810 124.618 122.820 -0.021 0.000 2.354 43 A HA 0.466 4.786 4.320 0.000 0.000 0.269 43 A C -2.288 175.283 177.584 -0.020 0.000 1.109 43 A CA -1.020 50.996 52.037 -0.035 0.000 0.800 43 A CB -0.518 18.457 19.000 -0.042 0.000 1.045 43 A HN 0.320 nan 8.150 nan 0.000 0.489 44 P HA 0.160 nan 4.420 nan 0.000 0.268 44 P C -0.565 176.767 177.300 0.053 0.000 1.208 44 P CA 0.056 63.161 63.100 0.009 0.000 0.777 44 P CB 0.400 32.047 31.700 -0.087 0.000 0.875 45 K N 2.409 122.898 120.400 0.148 0.000 2.376 45 K HA 0.346 4.666 4.320 0.000 0.000 0.257 45 K C -0.889 175.912 176.600 0.336 0.000 0.939 45 K CA -1.001 55.390 56.287 0.172 0.000 0.809 45 K CB 0.866 33.420 32.500 0.090 0.000 1.121 45 K HN 0.269 nan 8.250 nan 0.000 0.425 46 L N 5.548 126.993 121.223 0.370 0.000 2.499 46 L HA 0.082 4.422 4.340 0.000 0.000 0.273 46 L C -0.113 176.867 176.870 0.183 0.000 1.195 46 L CA 0.696 55.766 54.840 0.384 0.000 0.882 46 L CB 0.354 42.612 42.059 0.332 0.000 1.133 46 L HN 0.914 nan 8.230 nan 0.000 0.483 47 L N 4.913 126.207 121.223 0.119 0.000 2.453 47 L HA 0.371 4.711 4.340 0.000 0.000 0.190 47 L C 0.171 177.092 176.870 0.086 0.000 1.093 47 L CA 0.104 54.976 54.840 0.053 0.000 0.834 47 L CB 0.218 42.307 42.059 0.050 0.000 1.090 47 L HN 0.487 nan 8.230 nan 0.000 0.489 48 I N -0.617 120.028 120.570 0.125 0.000 2.582 48 I HA 0.269 4.439 4.170 0.000 0.000 0.292 48 I C -1.403 174.808 176.117 0.156 0.000 1.066 48 I CA -0.887 60.486 61.300 0.122 0.000 1.053 48 I CB 2.149 40.256 38.000 0.178 0.000 1.241 48 I HN -0.004 nan 8.210 nan 0.000 0.421 49 Y N 3.231 123.572 120.300 0.068 0.000 2.545 49 Y HA 0.759 5.309 4.550 0.000 0.000 0.348 49 Y C 0.430 176.374 175.900 0.072 0.000 1.002 49 Y CA -1.133 57.007 58.100 0.067 0.000 1.039 49 Y CB 1.624 40.142 38.460 0.095 0.000 1.271 49 Y HN 0.758 nan 8.280 nan 0.000 0.467 50 A N 1.388 124.324 122.820 0.192 0.000 2.860 50 A HA 0.033 4.353 4.320 0.000 0.000 0.267 50 A C 1.597 179.144 177.584 -0.062 0.000 1.421 50 A CA 1.936 53.970 52.037 -0.006 0.000 0.831 50 A CB -2.281 16.676 19.000 -0.071 0.000 1.041 50 A HN 2.826 nan 8.150 nan 0.000 0.623 51 A N -3.363 119.468 122.820 0.019 0.000 3.870 51 A HA -0.221 4.099 4.320 0.000 0.000 0.246 51 A C 2.307 179.968 177.584 0.128 0.000 0.669 51 A CA 3.024 55.136 52.037 0.125 0.000 1.221 51 A CB -2.317 16.804 19.000 0.201 0.000 1.199 51 A HN 2.552 nan 8.150 nan 0.000 0.685 52 S N -3.149 112.546 115.700 -0.008 0.000 2.653 52 S HA 0.349 4.819 4.470 0.000 0.000 0.259 52 S C 0.489 175.008 174.600 -0.136 0.000 1.076 52 S CA 0.995 59.169 58.200 -0.044 0.000 1.051 52 S CB -0.022 63.153 63.200 -0.042 0.000 0.994 52 S HN 0.891 nan 8.310 nan 0.000 0.552 53 T N 4.035 118.420 114.554 -0.282 0.000 2.814 53 T HA 0.471 4.821 4.350 0.000 0.000 0.297 53 T C -0.491 173.913 174.700 -0.493 0.000 0.956 53 T CA -0.196 61.622 62.100 -0.469 0.000 1.123 53 T CB 0.824 69.206 68.868 -0.811 0.000 0.902 53 T HN 0.241 nan 8.240 nan 0.000 0.528 54 L N 3.931 125.010 121.223 -0.241 0.000 2.349 54 L HA 0.333 4.673 4.340 0.000 0.000 0.275 54 L C 0.342 177.228 176.870 0.028 0.000 1.115 54 L CA -0.296 54.495 54.840 -0.081 0.000 0.820 54 L CB 1.060 43.113 42.059 -0.009 0.000 1.135 54 L HN 0.603 nan 8.230 nan 0.000 0.445 55 Q N 2.696 122.579 119.800 0.139 0.000 2.373 55 Q HA 0.271 4.611 4.340 0.000 0.000 0.255 55 Q C -0.262 175.829 176.000 0.152 0.000 0.980 55 Q CA 0.089 56.049 55.803 0.262 0.000 0.882 55 Q CB 0.854 29.723 28.738 0.218 0.000 1.249 55 Q HN 0.747 nan 8.270 nan 0.000 0.438 56 S N 2.352 118.142 115.700 0.151 0.000 2.549 56 S HA 0.430 4.900 4.470 0.000 0.000 0.286 56 S C 0.896 175.537 174.600 0.068 0.000 1.314 56 S CA -0.073 58.185 58.200 0.096 0.000 1.062 56 S CB 0.455 63.706 63.200 0.084 0.000 0.865 56 S HN 1.631 nan 8.310 nan 0.000 0.498 57 G N 1.209 110.043 108.800 0.056 0.000 2.147 57 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 57 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 57 G C -0.133 174.789 174.900 0.036 0.000 1.005 57 G CA -0.027 45.100 45.100 0.044 0.000 0.713 57 G HN 1.236 nan 8.290 nan 0.000 0.515 58 V N 0.811 120.748 119.914 0.038 0.000 2.459 58 V HA 0.509 4.629 4.120 0.000 0.000 0.295 58 V C -1.576 174.569 176.094 0.085 0.000 1.029 58 V CA -1.864 60.442 62.300 0.011 0.000 0.874 58 V CB 1.792 33.586 31.823 -0.048 0.000 0.985 58 V HN 0.124 nan 8.190 nan 0.000 0.438 59 P HA -0.017 nan 4.420 nan 0.000 0.263 59 P C 0.977 178.440 177.300 0.272 0.000 1.168 59 P CA 0.380 63.631 63.100 0.251 0.000 0.759 59 P CB 0.489 32.436 31.700 0.411 0.000 0.782 60 S N 3.612 119.392 115.700 0.134 0.000 2.474 60 S HA -0.190 4.280 4.470 0.000 0.000 0.235 60 S C 1.409 176.032 174.600 0.038 0.000 0.997 60 S CA 0.536 58.783 58.200 0.079 0.000 0.949 60 S CB -0.604 62.617 63.200 0.034 0.000 0.766 60 S HN 0.593 nan 8.310 nan 0.000 0.517 61 R N 0.028 120.521 120.500 -0.012 0.000 2.339 61 R HA 0.163 4.503 4.340 0.000 0.000 0.199 61 R C -0.600 175.495 176.300 -0.341 0.000 1.018 61 R CA 0.197 56.183 56.100 -0.190 0.000 1.036 61 R CB -0.591 29.543 30.300 -0.277 0.000 0.899 61 R HN 0.396 nan 8.270 nan 0.000 0.473 62 F N 1.750 121.651 119.950 -0.081 0.000 2.404 62 F HA 0.357 4.884 4.527 0.000 0.000 0.339 62 F C 0.290 176.018 175.800 -0.120 0.000 1.105 62 F CA -0.309 57.622 58.000 -0.114 0.000 1.087 62 F CB 1.839 40.793 39.000 -0.078 0.000 1.143 62 F HN 0.082 nan 8.300 nan 0.000 0.491 63 S N 1.108 116.801 115.700 -0.013 0.000 2.556 63 S HA 0.773 5.243 4.470 0.000 0.000 0.280 63 S C -0.931 173.580 174.600 -0.147 0.000 1.141 63 S CA -0.913 57.248 58.200 -0.065 0.000 0.883 63 S CB 1.180 64.338 63.200 -0.070 0.000 1.103 63 S HN 0.989 nan 8.310 nan 0.000 0.453 64 G N 0.701 109.432 108.800 -0.116 0.000 2.481 64 G HA2 0.793 4.753 3.960 0.000 0.000 0.315 64 G HA3 0.793 4.753 3.960 0.000 0.000 0.315 64 G C -0.472 174.432 174.900 0.007 0.000 1.231 64 G CA -0.327 44.705 45.100 -0.115 0.000 0.968 64 G HN 1.562 nan 8.290 nan 0.000 0.482 65 S N -0.672 115.060 115.700 0.054 0.000 2.851 65 S HA 0.963 5.433 4.470 0.000 0.000 0.317 65 S C 0.148 174.828 174.600 0.134 0.000 1.144 65 S CA 0.005 58.244 58.200 0.064 0.000 0.862 65 S CB 1.566 64.765 63.200 -0.002 0.000 1.259 65 S HN 2.636 nan 8.310 nan 0.000 0.564 66 G N -0.447 108.369 108.800 0.027 0.000 2.629 66 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 66 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 66 G C -0.548 174.244 174.900 -0.181 0.000 1.232 66 G CA -0.201 44.830 45.100 -0.116 0.000 0.803 66 G HN 1.825 nan 8.290 nan 0.000 0.638 67 S N -0.106 115.348 115.700 -0.410 0.000 2.543 67 S HA 0.850 5.320 4.470 0.000 0.000 0.273 67 S C 0.940 175.314 174.600 -0.375 0.000 1.152 67 S CA 1.367 59.394 58.200 -0.288 0.000 0.910 67 S CB 1.043 64.171 63.200 -0.120 0.000 1.105 67 S HN 2.987 nan 8.310 nan 0.000 0.465 68 G N 3.335 112.016 108.800 -0.199 0.000 4.794 68 G HA2 -0.314 3.646 3.960 0.000 0.000 0.275 68 G HA3 -0.314 3.646 3.960 0.000 0.000 0.275 68 G C 0.905 175.770 174.900 -0.057 0.000 1.648 68 G CA 1.220 46.265 45.100 -0.093 0.000 1.154 68 G HN 1.849 nan 8.290 nan 0.000 0.680 69 T N -2.596 111.812 114.554 -0.244 0.000 3.010 69 T HA 0.355 4.705 4.350 0.000 0.000 0.252 69 T C 0.098 174.700 174.700 -0.164 0.000 0.963 69 T CA 0.966 63.036 62.100 -0.049 0.000 0.952 69 T CB 0.731 69.596 68.868 -0.005 0.000 1.182 69 T HN 0.412 nan 8.240 nan 0.000 0.495 70 D N 1.522 121.662 120.400 -0.433 0.000 2.329 70 D HA 0.593 5.233 4.640 0.000 0.000 0.232 70 D C -1.159 174.841 176.300 -0.500 0.000 1.088 70 D CA -0.191 53.645 54.000 -0.273 0.000 0.835 70 D CB 1.112 41.827 40.800 -0.143 0.000 1.078 70 D HN 0.251 nan 8.370 nan 0.000 0.495 71 F N 0.161 120.182 119.950 0.119 0.000 2.631 71 F HA 0.542 5.069 4.527 0.000 0.000 0.328 71 F C 0.413 176.371 175.800 0.263 0.000 1.067 71 F CA -0.932 57.185 58.000 0.196 0.000 0.969 71 F CB 1.848 41.001 39.000 0.255 0.000 1.332 71 F HN 0.144 nan 8.300 nan 0.000 0.490 72 S N 1.220 117.199 115.700 0.464 0.000 2.563 72 S HA 0.601 5.071 4.470 0.000 0.000 0.279 72 S C -1.957 172.509 174.600 -0.224 0.000 1.155 72 S CA -0.742 57.557 58.200 0.166 0.000 0.928 72 S CB 1.309 64.536 63.200 0.045 0.000 1.107 72 S HN 0.777 nan 8.310 nan 0.000 0.462 73 L N 2.503 123.222 121.223 -0.840 0.000 2.307 73 L HA 0.882 5.222 4.340 0.000 0.000 0.282 73 L C -0.578 175.936 176.870 -0.595 0.000 1.051 73 L CA 0.561 54.742 54.840 -1.099 0.000 0.804 73 L CB 1.755 42.614 42.059 -2.000 0.000 1.197 73 L HN 0.915 nan 8.230 nan 0.000 0.431 74 T N 6.164 120.457 114.554 -0.434 0.000 2.921 74 T HA 0.576 4.926 4.350 0.000 0.000 0.297 74 T C -0.616 173.880 174.700 -0.340 0.000 1.013 74 T CA -0.208 61.697 62.100 -0.325 0.000 0.990 74 T CB 0.926 69.657 68.868 -0.229 0.000 1.023 74 T HN 0.454 nan 8.240 nan 0.000 0.447 75 I N 3.757 124.096 120.570 -0.384 0.000 2.362 75 I HA 0.339 4.509 4.170 0.000 0.000 0.289 75 I C 0.790 176.684 176.117 -0.373 0.000 0.994 75 I CA -0.903 60.093 61.300 -0.508 0.000 1.158 75 I CB 1.566 39.198 38.000 -0.615 0.000 1.315 75 I HN 0.525 nan 8.210 nan 0.000 0.451 76 N N 2.562 121.053 118.700 -0.348 0.000 2.093 76 N HA -0.102 4.638 4.740 0.000 0.000 0.186 76 N C 0.841 176.222 175.510 -0.215 0.000 1.080 76 N CA 0.869 53.779 53.050 -0.234 0.000 0.891 76 N CB -0.262 38.112 38.487 -0.189 0.000 1.050 76 N HN 0.524 nan 8.380 nan 0.000 0.444 77 S N 1.628 117.211 115.700 -0.194 0.000 2.498 77 S HA 0.158 4.628 4.470 0.000 0.000 0.314 77 S C -0.108 174.382 174.600 -0.184 0.000 1.141 77 S CA -0.587 57.524 58.200 -0.149 0.000 1.087 77 S CB -0.881 62.258 63.200 -0.102 0.000 1.178 77 S HN 0.206 nan 8.310 nan 0.000 0.533 78 L N 5.438 126.548 121.223 -0.187 0.000 2.525 78 L HA 0.260 4.600 4.340 0.000 0.000 0.278 78 L C 0.272 177.059 176.870 -0.138 0.000 1.218 78 L CA 1.173 55.873 54.840 -0.233 0.000 0.878 78 L CB 0.528 42.435 42.059 -0.253 0.000 1.127 78 L HN 0.635 nan 8.230 nan 0.000 0.492 79 Q N 5.298 125.015 119.800 -0.139 0.000 2.416 79 Q HA 0.409 4.749 4.340 0.000 0.000 0.279 79 Q C -1.910 174.170 176.000 0.134 0.000 1.101 79 Q CA -1.797 54.014 55.803 0.012 0.000 0.830 79 Q CB 1.178 29.937 28.738 0.035 0.000 1.402 79 Q HN 0.346 nan 8.270 nan 0.000 0.445 80 P HA -0.171 nan 4.420 nan 0.000 0.216 80 P C 0.742 178.246 177.300 0.341 0.000 1.150 80 P CA 1.380 64.690 63.100 0.350 0.000 0.837 80 P CB 0.340 32.144 31.700 0.174 0.000 0.786 81 E N -1.043 119.283 120.200 0.209 0.000 2.437 81 E HA -0.033 4.317 4.350 0.000 0.000 0.189 81 E C 0.117 176.829 176.600 0.187 0.000 1.054 81 E CA 0.502 57.009 56.400 0.179 0.000 0.874 81 E CB -0.558 29.220 29.700 0.129 0.000 1.011 81 E HN 0.200 nan 8.360 nan 0.000 0.474 82 D N 0.152 120.649 120.400 0.161 0.000 2.379 82 D HA 0.107 4.747 4.640 0.000 0.000 0.208 82 D C -0.525 175.811 176.300 0.059 0.000 1.065 82 D CA -0.063 54.021 54.000 0.140 0.000 0.848 82 D CB -0.060 40.747 40.800 0.012 0.000 0.949 82 D HN 0.123 nan 8.370 nan 0.000 0.509 83 F N 1.375 121.418 119.950 0.156 0.000 2.434 83 F HA 0.467 4.994 4.527 0.000 0.000 0.358 83 F C 0.906 176.746 175.800 0.066 0.000 1.136 83 F CA -0.284 57.794 58.000 0.129 0.000 1.157 83 F CB 0.642 39.694 39.000 0.086 0.000 1.167 83 F HN -0.165 nan 8.300 nan 0.000 0.539 84 A N 1.845 124.750 122.820 0.143 0.000 3.201 84 A HA 0.791 5.111 4.320 0.000 0.000 0.303 84 A C -0.874 176.625 177.584 -0.142 0.000 1.173 84 A CA -0.754 51.249 52.037 -0.056 0.000 0.621 84 A CB 0.789 19.655 19.000 -0.222 0.000 1.468 84 A HN 0.277 nan 8.150 nan 0.000 0.632 85 T N 0.843 115.230 114.554 -0.278 0.000 2.797 85 T HA 0.633 4.983 4.350 0.000 0.000 0.279 85 T C -1.533 172.853 174.700 -0.523 0.000 0.991 85 T CA 0.293 62.216 62.100 -0.294 0.000 0.979 85 T CB 0.327 69.048 68.868 -0.246 0.000 0.943 85 T HN 0.330 nan 8.240 nan 0.000 0.444 86 Y N 1.616 121.794 120.300 -0.202 0.000 2.409 86 Y HA 0.580 5.130 4.550 0.000 0.000 0.339 86 Y C -0.412 175.399 175.900 -0.150 0.000 1.033 86 Y CA -0.958 57.114 58.100 -0.047 0.000 1.094 86 Y CB 1.314 39.861 38.460 0.145 0.000 1.210 86 Y HN 0.599 nan 8.280 nan 0.000 0.456 87 Y N 1.246 121.858 120.300 0.520 0.000 2.462 87 Y HA 0.542 5.092 4.550 0.000 0.000 0.346 87 Y C 0.052 176.119 175.900 0.278 0.000 0.976 87 Y CA -1.268 57.082 58.100 0.417 0.000 1.044 87 Y CB 1.514 40.235 38.460 0.435 0.000 1.230 87 Y HN 0.767 nan 8.280 nan 0.000 0.455 88 c N 1.077 119.727 118.600 0.083 0.000 2.345 88 c HA 0.822 5.392 4.570 0.000 0.000 0.370 88 c C -0.648 173.295 174.090 -0.245 0.000 1.209 88 c CA -0.591 55.383 56.329 -0.593 0.000 2.133 88 c CB 1.439 43.261 42.510 -1.147 0.000 2.293 88 c HN 0.907 nan 8.230 nan 0.000 0.544 89 Q N 0.829 120.363 119.800 -0.444 0.000 2.364 89 Q HA 0.215 4.555 4.340 0.000 0.000 0.251 89 Q C -1.289 174.476 176.000 -0.392 0.000 0.927 89 Q CA -0.055 55.512 55.803 -0.394 0.000 0.924 89 Q CB 1.719 30.218 28.738 -0.398 0.000 1.419 89 Q HN 0.993 nan 8.270 nan 0.000 0.427 90 Q N 2.043 121.633 119.800 -0.349 0.000 2.315 90 Q HA 0.274 4.614 4.340 0.000 0.000 0.289 90 Q C -0.681 175.037 176.000 -0.470 0.000 1.044 90 Q CA 1.153 56.758 55.803 -0.329 0.000 0.920 90 Q CB 0.770 29.370 28.738 -0.230 0.000 1.214 90 Q HN 0.684 nan 8.270 nan 0.000 0.392 91 A N 3.874 126.420 122.820 -0.456 0.000 2.630 91 A HA 0.086 4.406 4.320 0.000 0.000 0.287 91 A C 0.215 177.358 177.584 -0.735 0.000 1.040 91 A CA -0.086 51.539 52.037 -0.686 0.000 0.971 91 A CB 0.036 18.943 19.000 -0.155 0.000 1.241 91 A HN 0.897 nan 8.150 nan 0.000 0.558 92 N N -0.010 118.321 118.700 -0.614 0.000 2.356 92 N HA 0.007 4.747 4.740 0.000 0.000 0.178 92 N C 0.833 176.043 175.510 -0.500 0.000 1.075 92 N CA 1.572 54.231 53.050 -0.652 0.000 0.889 92 N CB 0.097 38.397 38.487 -0.312 0.000 0.999 92 N HN 0.423 nan 8.380 nan 0.000 0.464 93 S N -2.020 113.409 115.700 -0.451 0.000 6.091 93 S HA 0.284 4.755 4.470 0.000 0.000 0.111 93 S C -0.109 174.556 174.600 0.107 0.000 1.151 93 S CA -0.521 57.587 58.200 -0.153 0.000 1.412 93 S CB 0.397 63.501 63.200 -0.160 0.000 2.012 93 S HN -0.057 nan 8.310 nan 0.000 0.574 97 T N 1.728 116.254 114.554 -0.046 0.000 2.933 97 T HA 0.144 4.494 4.350 0.000 0.000 0.306 97 T C -0.062 174.545 174.700 -0.155 0.000 1.045 97 T CA 0.851 62.937 62.100 -0.023 0.000 1.143 97 T CB 0.333 69.227 68.868 0.044 0.000 1.003 97 T HN 0.017 nan 8.240 nan 0.000 0.540 98 F N 0.944 120.898 119.950 0.008 0.000 2.399 98 F HA 0.550 5.077 4.527 0.000 0.000 0.328 98 F C 1.248 177.060 175.800 0.019 0.000 1.084 98 F CA -0.664 57.334 58.000 -0.003 0.000 1.053 98 F CB 0.951 39.894 39.000 -0.096 0.000 1.209 98 F HN 0.645 nan 8.300 nan 0.000 0.502 99 G N 0.469 109.419 108.800 0.251 0.000 2.539 99 G HA2 0.371 4.331 3.960 0.000 0.000 0.258 99 G HA3 0.371 4.331 3.960 0.000 0.000 0.258 99 G C 0.999 176.077 174.900 0.297 0.000 1.202 99 G CA -0.226 45.002 45.100 0.214 0.000 0.851 99 G HN 0.922 nan 8.290 nan 0.000 0.556 100 G N -0.173 108.766 108.800 0.231 0.000 2.556 100 G HA2 0.337 4.297 3.960 0.000 0.000 0.220 100 G HA3 0.337 4.297 3.960 0.000 0.000 0.220 100 G C 1.019 176.134 174.900 0.358 0.000 1.156 100 G CA 1.318 46.555 45.100 0.230 0.000 0.766 100 G HN 2.108 nan 8.290 nan 0.000 0.583 101 G N -3.420 105.603 108.800 0.373 0.000 2.453 101 G HA2 0.400 4.360 3.960 0.000 0.000 0.665 101 G HA3 0.400 4.360 3.960 0.000 0.000 0.665 101 G C -0.837 174.133 174.900 0.116 0.000 1.411 101 G CA -0.207 45.054 45.100 0.268 0.000 0.889 101 G HN 0.713 nan 8.290 nan 0.000 0.651 102 T N 1.473 116.039 114.554 0.020 0.000 2.949 102 T HA 0.492 4.842 4.350 0.000 0.000 0.300 102 T C -0.129 174.625 174.700 0.089 0.000 0.988 102 T CA -0.653 61.508 62.100 0.101 0.000 0.993 102 T CB 1.636 70.610 68.868 0.177 0.000 0.984 102 T HN 0.678 nan 8.240 nan 0.000 0.442 103 K N 3.101 123.553 120.400 0.087 0.000 2.227 103 K HA 0.532 4.852 4.320 0.000 0.000 0.280 103 K C -0.747 175.954 176.600 0.167 0.000 1.041 103 K CA -0.556 55.793 56.287 0.103 0.000 0.905 103 K CB 0.690 33.239 32.500 0.082 0.000 1.068 103 K HN 0.345 nan 8.250 nan 0.000 0.470 104 V N 5.517 125.569 119.914 0.229 0.000 2.259 104 V HA 0.137 4.257 4.120 0.000 0.000 0.267 104 V C -0.514 175.822 176.094 0.403 0.000 1.051 104 V CA -0.777 61.685 62.300 0.270 0.000 0.830 104 V CB 0.333 32.307 31.823 0.253 0.000 1.080 104 V HN 0.822 nan 8.190 nan 0.000 0.467 105 E N 4.557 124.976 120.200 0.366 0.000 2.254 105 E HA 0.715 5.066 4.350 0.000 0.000 0.258 105 E C -0.317 176.480 176.600 0.329 0.000 1.033 105 E CA -0.904 55.709 56.400 0.355 0.000 0.893 105 E CB 1.217 31.081 29.700 0.273 0.000 1.204 105 E HN 0.434 nan 8.360 nan 0.000 0.425 106 I N 0.026 120.568 120.570 -0.048 0.000 2.662 106 I HA 0.232 4.402 4.170 0.000 0.000 0.291 106 I C 0.437 176.555 176.117 0.003 0.000 1.046 106 I CA -0.760 60.379 61.300 -0.269 0.000 1.361 106 I CB 0.642 38.249 38.000 -0.655 0.000 1.429 106 I HN 0.385 nan 8.210 nan 0.000 0.558 107 K N 4.811 125.203 120.400 -0.013 0.000 2.244 107 K HA 0.581 4.901 4.320 0.000 0.000 0.260 107 K C -0.679 175.790 176.600 -0.218 0.000 0.951 107 K CA -0.594 55.692 56.287 -0.002 0.000 0.826 107 K CB 1.532 34.080 32.500 0.079 0.000 1.108 107 K HN 0.753 nan 8.250 nan 0.000 0.433 108 R N -0.090 120.115 120.500 -0.491 0.000 3.132 108 R HA 0.405 4.745 4.340 0.000 0.000 0.257 108 R C -0.971 175.069 176.300 -0.432 0.000 1.203 108 R CA -0.953 54.848 56.100 -0.499 0.000 1.008 108 R CB 0.215 30.153 30.300 -0.605 0.000 1.378 108 R HN 0.521 nan 8.270 nan 0.000 0.448 109 T N -0.927 113.445 114.554 -0.302 0.000 2.928 109 T HA 0.461 4.811 4.350 0.000 0.000 0.284 109 T C 0.360 175.062 174.700 0.004 0.000 1.008 109 T CA -0.858 61.181 62.100 -0.102 0.000 1.057 109 T CB 1.421 70.258 68.868 -0.051 0.000 1.018 109 T HN 0.332 nan 8.240 nan 0.000 0.493 110 V N 1.981 121.982 119.914 0.146 0.000 2.509 110 V HA 0.435 4.556 4.120 0.000 0.000 0.297 110 V C 0.802 177.025 176.094 0.214 0.000 1.014 110 V CA -0.094 62.368 62.300 0.270 0.000 1.127 110 V CB -0.801 31.150 31.823 0.213 0.000 0.925 110 V HN 1.204 nan 8.190 nan 0.000 0.480 111 A N 4.814 127.803 122.820 0.282 0.000 2.343 111 A HA 0.862 5.182 4.320 0.000 0.000 0.316 111 A C 0.184 177.874 177.584 0.178 0.000 1.104 111 A CA -0.275 51.872 52.037 0.183 0.000 0.768 111 A CB 1.303 20.384 19.000 0.134 0.000 1.213 111 A HN 1.308 nan 8.150 nan 0.000 0.456 112 A N 3.219 126.104 122.820 0.108 0.000 2.407 112 A HA 0.648 4.968 4.320 0.000 0.000 0.248 112 A C -2.543 175.032 177.584 -0.016 0.000 1.082 112 A CA -1.123 50.940 52.037 0.042 0.000 0.785 112 A CB -0.443 18.578 19.000 0.034 0.000 1.020 112 A HN 0.538 nan 8.150 nan 0.000 0.489 113 P HA 0.274 nan 4.420 nan 0.000 0.286 113 P C -0.679 176.551 177.300 -0.116 0.000 1.269 113 P CA -0.227 62.786 63.100 -0.145 0.000 0.787 113 P CB 1.185 32.621 31.700 -0.440 0.000 0.920 114 S N 1.999 117.675 115.700 -0.039 0.000 2.423 114 S HA 0.192 4.662 4.470 0.000 0.000 0.302 114 S C 0.367 174.794 174.600 -0.287 0.000 1.143 114 S CA -0.490 57.629 58.200 -0.135 0.000 1.080 114 S CB -0.406 62.837 63.200 0.072 0.000 1.081 114 S HN 0.165 nan 8.310 nan 0.000 0.522 115 V N 5.091 124.727 119.914 -0.464 0.000 2.498 115 V HA 0.517 4.637 4.120 0.000 0.000 0.279 115 V C -0.235 175.421 176.094 -0.730 0.000 1.048 115 V CA -0.313 61.733 62.300 -0.422 0.000 0.967 115 V CB -0.020 31.620 31.823 -0.305 0.000 0.988 115 V HN 0.665 nan 8.190 nan 0.000 0.473 116 F N 3.906 123.738 119.950 -0.197 0.000 2.640 116 F HA 0.812 5.339 4.527 0.000 0.000 0.324 116 F C -0.414 175.151 175.800 -0.392 0.000 1.077 116 F CA -0.994 56.810 58.000 -0.327 0.000 0.965 116 F CB 2.090 40.823 39.000 -0.444 0.000 1.351 116 F HN 0.365 nan 8.300 nan 0.000 0.487 117 I N 1.181 121.543 120.570 -0.347 0.000 2.627 117 I HA 0.465 4.635 4.170 0.000 0.000 0.288 117 I C -2.115 173.719 176.117 -0.471 0.000 1.202 117 I CA -0.628 60.500 61.300 -0.286 0.000 1.050 117 I CB 1.141 39.109 38.000 -0.053 0.000 1.264 117 I HN 0.413 nan 8.210 nan 0.000 0.429 118 F N 8.470 128.395 119.950 -0.042 0.000 2.427 118 F HA 0.623 5.151 4.527 0.000 0.000 0.348 118 F C -2.184 173.447 175.800 -0.281 0.000 1.125 118 F CA -1.937 55.974 58.000 -0.148 0.000 0.989 118 F CB 1.542 40.495 39.000 -0.078 0.000 1.165 118 F HN 0.277 nan 8.300 nan 0.000 0.442 119 P HA 0.161 nan 4.420 nan 0.000 0.274 119 P C -2.526 174.667 177.300 -0.180 0.000 1.246 119 P CA -1.363 61.470 63.100 -0.445 0.000 0.795 119 P CB -0.096 31.261 31.700 -0.572 0.000 1.006 120 P HA 0.017 nan 4.420 nan 0.000 0.267 120 P C 0.123 177.345 177.300 -0.130 0.000 1.205 120 P CA 0.228 63.189 63.100 -0.231 0.000 0.765 120 P CB 0.297 31.706 31.700 -0.484 0.000 0.828 121 S N 2.341 117.977 115.700 -0.107 0.000 2.549 121 S HA 0.070 4.540 4.470 0.000 0.000 0.260 121 S C 1.180 175.753 174.600 -0.044 0.000 1.217 121 S CA -0.130 58.030 58.200 -0.066 0.000 1.001 121 S CB 0.091 63.245 63.200 -0.078 0.000 1.059 121 S HN 0.564 nan 8.310 nan 0.000 0.537 122 D N 0.512 120.895 120.400 -0.029 0.000 2.077 122 D HA -0.170 4.470 4.640 0.000 0.000 0.197 122 D C 1.628 177.915 176.300 -0.021 0.000 0.983 122 D CA 1.225 55.218 54.000 -0.012 0.000 0.841 122 D CB -0.886 39.909 40.800 -0.008 0.000 0.992 122 D HN 0.757 nan 8.370 nan 0.000 0.450 123 E N 0.597 120.779 120.200 -0.031 0.000 2.160 123 E HA -0.211 4.139 4.350 0.000 0.000 0.195 123 E C 2.271 178.848 176.600 -0.038 0.000 0.991 123 E CA 0.668 57.049 56.400 -0.031 0.000 0.810 123 E CB -0.190 29.489 29.700 -0.035 0.000 0.742 123 E HN 0.410 nan 8.360 nan 0.000 0.466 124 Q N 0.403 120.169 119.800 -0.056 0.000 2.369 124 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 124 Q C 1.890 177.848 176.000 -0.069 0.000 0.963 124 Q CA 0.555 56.314 55.803 -0.073 0.000 0.894 124 Q CB 0.203 28.878 28.738 -0.105 0.000 0.965 124 Q HN 0.329 nan 8.270 nan 0.000 0.475 125 L N -0.339 120.855 121.223 -0.049 0.000 2.375 125 L HA 0.012 4.352 4.340 0.000 0.000 0.215 125 L C 1.765 178.636 176.870 0.002 0.000 1.108 125 L CA 0.484 55.312 54.840 -0.019 0.000 0.830 125 L CB 0.030 42.100 42.059 0.019 0.000 0.959 125 L HN -0.022 nan 8.230 nan 0.000 0.457 126 K N -0.035 120.362 120.400 -0.005 0.000 2.487 126 K HA 0.022 4.342 4.320 0.000 0.000 0.192 126 K C 1.644 178.241 176.600 -0.005 0.000 1.027 126 K CA 0.799 57.086 56.287 0.000 0.000 1.054 126 K CB 0.211 32.710 32.500 -0.002 0.000 0.824 126 K HN 0.305 nan 8.250 nan 0.000 0.510 127 S N -1.522 114.171 115.700 -0.012 0.000 2.526 127 S HA 0.168 4.638 4.470 0.000 0.000 0.220 127 S C 1.176 175.770 174.600 -0.011 0.000 1.017 127 S CA 0.201 58.392 58.200 -0.014 0.000 0.930 127 S CB 0.783 63.969 63.200 -0.024 0.000 0.856 127 S HN 0.277 nan 8.310 nan 0.000 0.497 128 G N 0.641 109.437 108.800 -0.008 0.000 2.142 128 G HA2 -0.136 3.824 3.960 0.000 0.000 0.225 128 G HA3 -0.136 3.824 3.960 0.000 0.000 0.225 128 G C -0.053 174.842 174.900 -0.008 0.000 1.015 128 G CA 0.041 45.142 45.100 0.002 0.000 0.716 128 G HN 0.757 nan 8.290 nan 0.000 0.508 129 T N -0.256 114.279 114.554 -0.032 0.000 3.293 129 T HA 0.700 5.050 4.350 0.000 0.000 0.320 129 T C -0.057 174.582 174.700 -0.102 0.000 0.995 129 T CA 0.342 62.411 62.100 -0.051 0.000 1.041 129 T CB 1.613 70.453 68.868 -0.047 0.000 1.058 129 T HN 1.547 nan 8.240 nan 0.000 0.453 130 A N 2.429 125.164 122.820 -0.142 0.000 2.324 130 A HA 0.915 5.235 4.320 0.000 0.000 0.330 130 A C -0.203 177.231 177.584 -0.250 0.000 1.165 130 A CA -0.691 51.182 52.037 -0.273 0.000 0.813 130 A CB 1.068 19.758 19.000 -0.518 0.000 1.197 130 A HN 0.668 nan 8.150 nan 0.000 0.484 131 S N 0.328 115.869 115.700 -0.265 0.000 2.619 131 S HA 0.502 4.972 4.470 0.000 0.000 0.280 131 S C -0.821 173.646 174.600 -0.223 0.000 1.150 131 S CA -0.482 57.582 58.200 -0.227 0.000 0.978 131 S CB 1.632 64.737 63.200 -0.158 0.000 1.041 131 S HN 0.657 nan 8.310 nan 0.000 0.485 132 V N 3.244 123.007 119.914 -0.252 0.000 2.439 132 V HA 0.503 4.623 4.120 0.000 0.000 0.282 132 V C -0.075 176.022 176.094 0.005 0.000 1.039 132 V CA -0.647 61.569 62.300 -0.141 0.000 0.913 132 V CB 1.522 33.278 31.823 -0.112 0.000 0.983 132 V HN 0.679 nan 8.190 nan 0.000 0.460 133 V N 3.570 123.583 119.914 0.165 0.000 2.472 133 V HA 0.412 4.532 4.120 0.000 0.000 0.290 133 V C -0.044 176.275 176.094 0.376 0.000 1.037 133 V CA -0.412 62.055 62.300 0.279 0.000 0.908 133 V CB 1.670 33.651 31.823 0.264 0.000 0.985 133 V HN 1.016 nan 8.190 nan 0.000 0.454 134 c N 6.338 125.169 118.600 0.384 0.000 2.408 134 c HA 0.788 5.358 4.570 0.000 0.000 0.321 134 c C -0.760 173.404 174.090 0.124 0.000 1.245 134 c CA -0.586 55.845 56.329 0.170 0.000 1.523 134 c CB 0.735 43.229 42.510 -0.027 0.000 2.178 134 c HN 0.817 nan 8.230 nan 0.000 0.488 135 L N 6.803 128.073 121.223 0.079 0.000 2.343 135 L HA 0.731 5.071 4.340 0.000 0.000 0.278 135 L C -1.362 175.590 176.870 0.138 0.000 0.996 135 L CA -0.172 54.756 54.840 0.147 0.000 0.831 135 L CB 1.253 43.438 42.059 0.210 0.000 1.232 135 L HN 0.545 nan 8.230 nan 0.000 0.413 136 L N 5.110 126.382 121.223 0.082 0.000 2.262 136 L HA 0.512 4.852 4.340 0.000 0.000 0.288 136 L C -0.078 176.919 176.870 0.212 0.000 1.035 136 L CA 0.018 54.857 54.840 -0.000 0.000 0.820 136 L CB 0.955 42.827 42.059 -0.312 0.000 1.204 136 L HN 0.643 nan 8.230 nan 0.000 0.424 137 N N 2.462 121.317 118.700 0.258 0.000 2.443 137 N HA 0.344 5.084 4.740 0.000 0.000 0.295 137 N C -0.698 175.006 175.510 0.324 0.000 1.076 137 N CA -0.366 52.870 53.050 0.310 0.000 0.919 137 N CB 0.760 39.440 38.487 0.321 0.000 1.176 137 N HN 0.394 nan 8.380 nan 0.000 0.487 138 N N 1.607 120.460 118.700 0.256 0.000 2.631 138 N HA -0.234 4.506 4.740 0.000 0.000 0.303 138 N C -1.381 174.263 175.510 0.224 0.000 1.241 138 N CA 1.181 54.319 53.050 0.147 0.000 0.725 138 N CB -1.122 37.418 38.487 0.087 0.000 0.989 138 N HN 0.514 nan 8.380 nan 0.000 0.548 139 F N -0.444 119.525 119.950 0.032 0.000 2.715 139 F HA 0.824 5.351 4.527 0.000 0.000 0.318 139 F C -1.082 174.829 175.800 0.184 0.000 1.141 139 F CA -1.310 56.691 58.000 0.001 0.000 0.950 139 F CB 1.549 40.421 39.000 -0.213 0.000 1.374 139 F HN 0.114 nan 8.300 nan 0.000 0.477 140 Y N 0.778 121.201 120.300 0.204 0.000 2.465 140 Y HA 0.536 5.086 4.550 0.000 0.000 0.323 140 Y C -3.118 173.085 175.900 0.507 0.000 1.191 140 Y CA -1.790 56.466 58.100 0.260 0.000 1.082 140 Y CB 2.480 40.987 38.460 0.078 0.000 1.334 140 Y HN 0.441 nan 8.280 nan 0.000 0.449 141 P HA 0.308 nan 4.420 nan 0.000 0.302 141 P C 0.007 177.305 177.300 -0.003 0.000 1.307 141 P CA -0.352 62.392 63.100 -0.594 0.000 0.754 141 P CB 0.744 32.118 31.700 -0.543 0.000 1.298 142 R N -0.526 119.827 120.500 -0.246 0.000 2.328 142 R HA -0.063 4.277 4.340 0.000 0.000 0.207 142 R C -0.288 176.015 176.300 0.005 0.000 1.056 142 R CA 0.873 56.741 56.100 -0.386 0.000 1.016 142 R CB -0.227 29.512 30.300 -0.935 0.000 0.872 142 R HN 0.439 nan 8.270 nan 0.000 0.471 143 E N 0.192 120.430 120.200 0.063 0.000 2.259 143 E HA 0.391 4.741 4.350 0.000 0.000 0.281 143 E C -1.120 175.587 176.600 0.179 0.000 1.037 143 E CA 0.056 56.497 56.400 0.068 0.000 0.854 143 E CB 1.787 31.476 29.700 -0.018 0.000 1.051 143 E HN 0.310 nan 8.360 nan 0.000 0.409 144 A N 3.481 126.371 122.820 0.117 0.000 2.540 144 A HA 0.480 4.800 4.320 0.000 0.000 0.297 144 A C -1.213 176.374 177.584 0.006 0.000 1.056 144 A CA -0.873 51.207 52.037 0.072 0.000 0.700 144 A CB 1.228 20.224 19.000 -0.007 0.000 1.280 144 A HN 0.433 nan 8.150 nan 0.000 0.398 145 K N 2.503 122.891 120.400 -0.020 0.000 2.334 145 K HA 0.601 4.921 4.320 0.000 0.000 0.265 145 K C -1.454 175.111 176.600 -0.059 0.000 1.039 145 K CA -0.304 55.967 56.287 -0.027 0.000 0.920 145 K CB 1.100 33.586 32.500 -0.024 0.000 1.160 145 K HN 0.460 nan 8.250 nan 0.000 0.451 146 V N 5.011 124.889 119.914 -0.060 0.000 2.398 146 V HA 0.281 4.401 4.120 0.000 0.000 0.286 146 V C -0.483 175.549 176.094 -0.104 0.000 1.026 146 V CA -0.682 61.543 62.300 -0.124 0.000 0.868 146 V CB 1.484 33.223 31.823 -0.141 0.000 0.982 146 V HN 0.794 nan 8.190 nan 0.000 0.443 147 Q N 3.122 122.825 119.800 -0.161 0.000 2.342 147 Q HA 0.469 4.809 4.340 0.000 0.000 0.267 147 Q C -1.612 174.290 176.000 -0.163 0.000 1.038 147 Q CA -0.529 55.229 55.803 -0.075 0.000 0.832 147 Q CB 2.810 31.530 28.738 -0.030 0.000 1.323 147 Q HN 0.708 nan 8.270 nan 0.000 0.448 148 W N 2.041 123.357 121.300 0.028 0.000 2.376 148 W HA 0.397 5.057 4.660 0.000 0.000 0.312 148 W C -0.264 176.275 176.519 0.033 0.000 1.060 148 W CA -0.456 56.917 57.345 0.047 0.000 1.221 148 W CB 1.230 30.727 29.460 0.063 0.000 1.281 148 W HN 0.206 nan 8.180 nan 0.000 0.456 149 K N 3.321 123.865 120.400 0.239 0.000 2.507 149 K HA 0.442 4.762 4.320 0.000 0.000 0.253 149 K C -1.063 175.595 176.600 0.096 0.000 0.969 149 K CA -0.805 55.556 56.287 0.124 0.000 0.908 149 K CB 1.860 34.388 32.500 0.045 0.000 1.127 149 K HN 0.137 nan 8.250 nan 0.000 0.437 150 V N 3.682 123.611 119.914 0.025 0.000 2.364 150 V HA 0.059 4.179 4.120 0.000 0.000 0.272 150 V C 0.111 176.088 176.094 -0.194 0.000 1.036 150 V CA -0.421 61.772 62.300 -0.179 0.000 0.880 150 V CB 0.850 32.502 31.823 -0.285 0.000 0.991 150 V HN 0.853 nan 8.190 nan 0.000 0.460 151 D N 4.686 124.958 120.400 -0.214 0.000 2.723 151 D HA -0.191 4.449 4.640 0.000 0.000 0.236 151 D C 0.774 177.036 176.300 -0.062 0.000 1.138 151 D CA 1.016 54.944 54.000 -0.119 0.000 0.676 151 D CB -0.861 39.907 40.800 -0.055 0.000 1.069 151 D HN 0.867 nan 8.370 nan 0.000 0.430 152 N N -2.819 115.850 118.700 -0.052 0.000 2.753 152 N HA -0.223 4.517 4.740 0.000 0.000 0.251 152 N C -0.070 175.432 175.510 -0.014 0.000 1.097 152 N CA 1.353 54.388 53.050 -0.026 0.000 0.786 152 N CB -1.345 37.127 38.487 -0.025 0.000 1.137 152 N HN 0.608 nan 8.380 nan 0.000 0.566 153 A N 0.492 123.303 122.820 -0.016 0.000 2.394 153 A HA 0.579 4.899 4.320 0.000 0.000 0.333 153 A C 0.166 177.760 177.584 0.017 0.000 1.397 153 A CA -0.620 51.415 52.037 -0.003 0.000 0.884 153 A CB 0.466 19.461 19.000 -0.008 0.000 1.147 153 A HN 0.254 nan 8.150 nan 0.000 0.505 154 L N 2.215 123.455 121.223 0.030 0.000 2.477 154 L HA 0.206 4.546 4.340 0.000 0.000 0.272 154 L C 0.202 177.106 176.870 0.056 0.000 1.157 154 L CA 1.188 56.061 54.840 0.055 0.000 0.889 154 L CB 0.131 42.216 42.059 0.044 0.000 1.158 154 L HN 0.729 nan 8.230 nan 0.000 0.473 155 Q N 2.868 122.717 119.800 0.081 0.000 2.359 155 Q HA 0.620 4.960 4.340 0.000 0.000 0.275 155 Q C -1.251 174.798 176.000 0.082 0.000 1.082 155 Q CA -0.838 55.002 55.803 0.063 0.000 0.849 155 Q CB 2.259 31.020 28.738 0.039 0.000 1.377 155 Q HN 0.737 nan 8.270 nan 0.000 0.452 156 S N -1.632 114.101 115.700 0.056 0.000 2.536 156 S HA 0.667 5.137 4.470 0.000 0.000 0.271 156 S C 0.002 174.623 174.600 0.035 0.000 1.134 156 S CA 0.572 58.807 58.200 0.059 0.000 0.897 156 S CB 1.406 64.639 63.200 0.055 0.000 1.094 156 S HN 0.906 nan 8.310 nan 0.000 0.473 157 G N 3.504 112.324 108.800 0.033 0.000 2.278 157 G HA2 -0.201 3.759 3.960 0.000 0.000 0.210 157 G HA3 -0.201 3.759 3.960 0.000 0.000 0.210 157 G C 0.168 175.068 174.900 -0.000 0.000 1.000 157 G CA 0.302 45.412 45.100 0.017 0.000 0.635 157 G HN 1.142 nan 8.290 nan 0.000 0.495 158 N N 0.879 119.568 118.700 -0.019 0.000 2.321 158 N HA 0.398 5.138 4.740 0.000 0.000 0.242 158 N C 0.183 175.630 175.510 -0.105 0.000 1.141 158 N CA 0.587 53.604 53.050 -0.055 0.000 0.864 158 N CB 0.401 38.849 38.487 -0.065 0.000 1.100 158 N HN 0.917 nan 8.380 nan 0.000 0.510 159 S N -0.841 114.822 115.700 -0.062 0.000 2.542 159 S HA 0.563 5.033 4.470 0.000 0.000 0.293 159 S C -0.892 173.721 174.600 0.021 0.000 1.089 159 S CA -0.797 57.361 58.200 -0.070 0.000 0.961 159 S CB 2.253 65.440 63.200 -0.022 0.000 1.062 159 S HN 0.162 nan 8.310 nan 0.000 0.483 160 Q N 1.379 121.199 119.800 0.035 0.000 2.304 160 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 160 Q C -1.046 175.012 176.000 0.097 0.000 1.035 160 Q CA -0.537 55.301 55.803 0.057 0.000 0.781 160 Q CB 2.521 31.274 28.738 0.026 0.000 1.261 160 Q HN 0.906 nan 8.270 nan 0.000 0.444 161 E N 0.539 120.801 120.200 0.104 0.000 2.249 161 E HA 0.761 5.111 4.350 0.000 0.000 0.263 161 E C -0.917 175.735 176.600 0.086 0.000 0.950 161 E CA -0.903 55.565 56.400 0.115 0.000 0.827 161 E CB 1.940 31.714 29.700 0.124 0.000 1.220 161 E HN 0.455 nan 8.360 nan 0.000 0.411 162 S N 0.039 115.795 115.700 0.093 0.000 2.543 162 S HA 0.451 4.921 4.470 0.000 0.000 0.271 162 S C -1.048 173.610 174.600 0.096 0.000 1.148 162 S CA -0.896 57.351 58.200 0.078 0.000 0.914 162 S CB 1.346 64.585 63.200 0.065 0.000 1.096 162 S HN 0.377 nan 8.310 nan 0.000 0.471 163 V N 2.912 122.876 119.914 0.082 0.000 2.547 163 V HA 0.683 4.803 4.120 0.000 0.000 0.299 163 V C 1.004 177.151 176.094 0.089 0.000 1.040 163 V CA -0.384 61.975 62.300 0.098 0.000 0.913 163 V CB 1.662 33.514 31.823 0.049 0.000 0.992 163 V HN 1.135 nan 8.190 nan 0.000 0.449 164 T N 1.002 115.626 114.554 0.117 0.000 2.788 164 T HA 0.350 4.700 4.350 0.000 0.000 0.287 164 T C 0.063 174.850 174.700 0.146 0.000 1.007 164 T CA -0.658 61.506 62.100 0.107 0.000 1.005 164 T CB 0.869 69.794 68.868 0.095 0.000 1.012 164 T HN 0.590 nan 8.240 nan 0.000 0.530 165 E N 0.580 120.849 120.200 0.116 0.000 2.392 165 E HA 0.081 4.431 4.350 0.000 0.000 0.256 165 E C 0.173 176.851 176.600 0.130 0.000 1.145 165 E CA -0.248 56.236 56.400 0.141 0.000 0.929 165 E CB 0.472 30.221 29.700 0.082 0.000 0.998 165 E HN 0.709 nan 8.360 nan 0.000 0.442 166 Q N 1.424 121.291 119.800 0.112 0.000 2.274 166 Q HA -0.067 4.273 4.340 0.000 0.000 0.280 166 Q C -0.384 175.520 176.000 -0.160 0.000 1.047 166 Q CA -0.068 55.622 55.803 -0.188 0.000 0.907 166 Q CB 0.528 29.143 28.738 -0.204 0.000 1.171 166 Q HN 0.243 nan 8.270 nan 0.000 0.381 167 D N 1.388 121.661 120.400 -0.212 0.000 2.493 167 D HA -0.069 4.571 4.640 0.000 0.000 0.240 167 D C 0.738 176.957 176.300 -0.136 0.000 1.142 167 D CA 0.367 54.284 54.000 -0.138 0.000 0.872 167 D CB 1.009 41.728 40.800 -0.136 0.000 1.173 167 D HN 0.663 nan 8.370 nan 0.000 0.467 168 S N 3.340 118.987 115.700 -0.089 0.000 2.447 168 S HA -0.197 4.273 4.470 0.000 0.000 0.233 168 S C 1.446 175.993 174.600 -0.088 0.000 1.006 168 S CA 1.000 59.152 58.200 -0.081 0.000 0.957 168 S CB -0.073 63.102 63.200 -0.042 0.000 0.773 168 S HN 0.674 nan 8.310 nan 0.000 0.507 169 K N 1.920 122.269 120.400 -0.085 0.000 2.157 169 K HA 0.091 4.411 4.320 0.000 0.000 0.207 169 K C 1.028 177.567 176.600 -0.101 0.000 1.030 169 K CA 1.037 57.278 56.287 -0.077 0.000 0.965 169 K CB -0.522 31.945 32.500 -0.054 0.000 0.877 169 K HN 0.438 nan 8.250 nan 0.000 0.460 170 D N 1.095 121.428 120.400 -0.111 0.000 2.363 170 D HA -0.030 4.610 4.640 0.000 0.000 0.214 170 D C -0.220 175.966 176.300 -0.191 0.000 1.093 170 D CA 0.377 54.300 54.000 -0.129 0.000 0.837 170 D CB 0.300 41.042 40.800 -0.097 0.000 0.948 170 D HN 0.291 nan 8.370 nan 0.000 0.507 171 S N -1.083 114.485 115.700 -0.221 0.000 3.477 171 S HA -0.233 4.237 4.470 0.000 0.000 0.371 171 S C 0.314 174.686 174.600 -0.381 0.000 0.965 171 S CA 0.789 58.806 58.200 -0.305 0.000 1.239 171 S CB -3.018 59.989 63.200 -0.321 0.000 0.918 171 S HN 0.829 nan 8.310 nan 0.000 0.498 172 T N -1.560 112.767 114.554 -0.378 0.000 2.926 172 T HA 0.771 5.121 4.350 0.000 0.000 0.289 172 T C -0.329 174.014 174.700 -0.596 0.000 1.054 172 T CA -0.960 60.882 62.100 -0.430 0.000 1.015 172 T CB 1.183 69.930 68.868 -0.203 0.000 1.167 172 T HN 0.397 nan 8.240 nan 0.000 0.526 173 Y N -0.302 119.748 120.300 -0.416 0.000 2.568 173 Y HA 0.712 5.262 4.550 0.000 0.000 0.327 173 Y C 0.657 176.263 175.900 -0.490 0.000 1.163 173 Y CA -0.916 56.879 58.100 -0.509 0.000 1.219 173 Y CB 2.250 40.304 38.460 -0.676 0.000 1.308 173 Y HN 0.725 nan 8.280 nan 0.000 0.503 174 S N 1.355 117.097 115.700 0.071 0.000 2.546 174 S HA 0.593 5.063 4.470 0.000 0.000 0.272 174 S C -1.798 173.033 174.600 0.385 0.000 1.140 174 S CA -0.722 57.688 58.200 0.350 0.000 0.920 174 S CB 1.651 64.979 63.200 0.213 0.000 1.083 174 S HN 0.560 nan 8.310 nan 0.000 0.476 175 L N 2.888 124.381 121.223 0.449 0.000 2.408 175 L HA 0.844 5.184 4.340 0.000 0.000 0.268 175 L C -0.941 176.036 176.870 0.178 0.000 0.986 175 L CA -0.234 54.770 54.840 0.275 0.000 0.820 175 L CB 1.895 44.117 42.059 0.271 0.000 1.303 175 L HN 0.763 nan 8.230 nan 0.000 0.411 176 S N 1.986 117.779 115.700 0.155 0.000 2.561 176 S HA 0.612 5.082 4.470 0.000 0.000 0.303 176 S C -0.765 173.938 174.600 0.171 0.000 1.110 176 S CA -0.628 57.666 58.200 0.156 0.000 1.034 176 S CB 1.730 65.021 63.200 0.152 0.000 1.010 176 S HN 0.614 nan 8.310 nan 0.000 0.482 177 S N 2.026 117.865 115.700 0.232 0.000 2.454 177 S HA 0.666 5.136 4.470 0.000 0.000 0.306 177 S C -0.627 174.219 174.600 0.409 0.000 1.100 177 S CA -0.349 58.054 58.200 0.338 0.000 1.087 177 S CB 0.977 64.445 63.200 0.446 0.000 1.019 177 S HN 0.785 nan 8.310 nan 0.000 0.480 178 T N 5.133 119.810 114.554 0.205 0.000 2.770 178 T HA 0.408 4.758 4.350 0.000 0.000 0.283 178 T C -0.804 173.752 174.700 -0.240 0.000 0.988 178 T CA -0.330 61.780 62.100 0.017 0.000 0.957 178 T CB 0.829 69.695 68.868 -0.004 0.000 0.930 178 T HN 0.524 nan 8.240 nan 0.000 0.443 179 L N 4.964 125.830 121.223 -0.596 0.000 2.272 179 L HA 0.431 4.771 4.340 0.000 0.000 0.284 179 L C 0.038 176.652 176.870 -0.427 0.000 1.045 179 L CA 0.077 54.435 54.840 -0.802 0.000 0.842 179 L CB 0.376 41.509 42.059 -1.542 0.000 1.224 179 L HN 0.541 nan 8.230 nan 0.000 0.430 180 T N 5.873 120.266 114.554 -0.270 0.000 2.806 180 T HA 0.497 4.847 4.350 0.000 0.000 0.290 180 T C 0.658 175.278 174.700 -0.133 0.000 0.966 180 T CA -0.213 61.782 62.100 -0.174 0.000 1.060 180 T CB 1.223 70.020 68.868 -0.117 0.000 0.927 180 T HN 0.503 nan 8.240 nan 0.000 0.485 181 L N 1.428 122.590 121.223 -0.102 0.000 2.801 181 L HA 0.553 4.894 4.340 0.000 0.000 0.220 181 L C 0.803 177.664 176.870 -0.015 0.000 1.608 181 L CA -0.569 54.246 54.840 -0.041 0.000 2.712 181 L CB 0.096 42.159 42.059 0.006 0.000 2.517 181 L HN 0.770 nan 8.230 nan 0.000 0.812 182 S N -1.693 114.018 115.700 0.019 0.000 3.211 182 S HA 0.248 4.719 4.470 0.000 0.000 0.320 182 S C 0.030 174.663 174.600 0.055 0.000 1.225 182 S CA -0.507 57.710 58.200 0.029 0.000 1.044 182 S CB 1.925 65.153 63.200 0.047 0.000 1.410 182 S HN 0.265 nan 8.310 nan 0.000 0.640 183 K N -0.351 120.093 120.400 0.073 0.000 2.365 183 K HA 0.483 4.803 4.320 0.000 0.000 0.195 183 K C 1.634 178.320 176.600 0.144 0.000 1.079 183 K CA 0.684 57.029 56.287 0.096 0.000 0.979 183 K CB -0.055 32.480 32.500 0.059 0.000 0.929 183 K HN 0.597 nan 8.250 nan 0.000 0.523 184 A N 0.545 123.440 122.820 0.125 0.000 1.993 184 A HA 0.061 4.381 4.320 0.000 0.000 0.207 184 A C 1.149 178.830 177.584 0.160 0.000 1.224 184 A CA 0.548 52.656 52.037 0.118 0.000 0.749 184 A CB 0.015 19.061 19.000 0.077 0.000 0.884 184 A HN 0.195 nan 8.150 nan 0.000 0.467 185 D N -1.363 119.148 120.400 0.185 0.000 2.378 185 D HA -0.069 4.571 4.640 0.000 0.000 0.222 185 D C 1.173 177.702 176.300 0.382 0.000 0.980 185 D CA 0.838 54.991 54.000 0.255 0.000 0.907 185 D CB -0.128 40.777 40.800 0.176 0.000 0.899 185 D HN 0.628 nan 8.370 nan 0.000 0.527 186 Y N 0.986 121.413 120.300 0.212 0.000 2.436 186 Y HA 0.114 4.664 4.550 0.000 0.000 0.288 186 Y C 1.638 177.716 175.900 0.295 0.000 1.112 186 Y CA 0.942 59.192 58.100 0.251 0.000 1.220 186 Y CB 0.343 38.857 38.460 0.090 0.000 1.073 186 Y HN -0.135 nan 8.280 nan 0.000 0.552 187 E N -0.397 119.809 120.200 0.011 0.000 2.340 187 E HA -0.043 4.307 4.350 0.000 0.000 0.194 187 E C 1.404 177.965 176.600 -0.066 0.000 0.996 187 E CA 0.196 56.523 56.400 -0.121 0.000 0.869 187 E CB 0.175 29.869 29.700 -0.010 0.000 0.835 187 E HN 0.081 nan 8.360 nan 0.000 0.493 188 K N 0.198 120.593 120.400 -0.009 0.000 2.555 188 K HA 0.047 4.367 4.320 0.000 0.000 0.193 188 K C -0.301 176.019 176.600 -0.467 0.000 1.032 188 K CA 0.616 56.790 56.287 -0.189 0.000 1.004 188 K CB -0.048 32.338 32.500 -0.190 0.000 0.804 188 K HN 0.187 nan 8.250 nan 0.000 0.496 189 H N -2.226 116.795 119.070 -0.082 0.000 2.908 189 H HA 0.425 4.981 4.556 0.000 0.000 0.350 189 H C 0.188 175.420 175.328 -0.160 0.000 1.217 189 H CA -0.849 55.103 56.048 -0.161 0.000 1.168 189 H CB 1.804 31.399 29.762 -0.279 0.000 1.891 189 H HN -0.234 nan 8.280 nan 0.000 0.566 190 K N 0.043 120.383 120.400 -0.100 0.000 2.603 190 K HA 0.213 4.533 4.320 0.000 0.000 0.216 190 K C -1.174 175.323 176.600 -0.171 0.000 1.562 190 K CA 0.050 56.284 56.287 -0.088 0.000 1.012 190 K CB 1.143 33.595 32.500 -0.079 0.000 1.280 190 K HN 0.265 nan 8.250 nan 0.000 0.620 191 L N 1.954 122.993 121.223 -0.306 0.000 2.345 191 L HA 0.487 4.827 4.340 0.000 0.000 0.274 191 L C -1.778 174.822 176.870 -0.451 0.000 0.999 191 L CA -0.555 54.097 54.840 -0.314 0.000 0.849 191 L CB 0.571 42.515 42.059 -0.191 0.000 1.220 191 L HN -0.040 nan 8.230 nan 0.000 0.422 192 Y N 3.495 123.569 120.300 -0.376 0.000 2.528 192 Y HA 0.921 5.471 4.550 0.000 0.000 0.335 192 Y C 0.356 176.271 175.900 0.025 0.000 1.093 192 Y CA -0.233 57.799 58.100 -0.112 0.000 1.134 192 Y CB 2.191 40.665 38.460 0.025 0.000 1.253 192 Y HN 0.761 nan 8.280 nan 0.000 0.478 193 A N 0.250 123.262 122.820 0.319 0.000 2.586 193 A HA 0.703 5.023 4.320 0.000 0.000 0.291 193 A C -1.703 175.895 177.584 0.024 0.000 1.062 193 A CA -0.710 51.427 52.037 0.167 0.000 0.666 193 A CB 0.573 19.604 19.000 0.052 0.000 1.281 193 A HN 1.166 nan 8.150 nan 0.000 0.421 194 c N 0.057 118.528 118.600 -0.215 0.000 2.442 194 c HA 0.774 5.344 4.570 0.000 0.000 0.335 194 c C -0.353 173.546 174.090 -0.318 0.000 1.134 194 c CA -0.553 55.473 56.329 -0.504 0.000 1.344 194 c CB 0.199 42.038 42.510 -1.118 0.000 1.956 194 c HN 1.010 nan 8.230 nan 0.000 0.438 195 E N 2.380 122.441 120.200 -0.232 0.000 2.290 195 E HA 0.468 4.818 4.350 0.000 0.000 0.277 195 E C -0.819 175.673 176.600 -0.180 0.000 1.035 195 E CA -0.153 56.150 56.400 -0.161 0.000 0.873 195 E CB 0.982 30.621 29.700 -0.102 0.000 1.029 195 E HN 0.715 nan 8.360 nan 0.000 0.419 196 V N 4.822 124.641 119.914 -0.160 0.000 2.350 196 V HA 0.191 4.311 4.120 0.000 0.000 0.285 196 V C -0.233 175.802 176.094 -0.098 0.000 1.014 196 V CA -0.650 61.557 62.300 -0.155 0.000 0.831 196 V CB 1.706 33.414 31.823 -0.192 0.000 1.000 196 V HN 0.689 nan 8.190 nan 0.000 0.433 197 T N 5.258 119.769 114.554 -0.073 0.000 2.832 197 T HA 0.367 4.717 4.350 0.000 0.000 0.313 197 T C -0.456 174.245 174.700 0.002 0.000 1.035 197 T CA -0.093 61.985 62.100 -0.037 0.000 0.950 197 T CB -0.175 68.669 68.868 -0.040 0.000 0.984 197 T HN 0.694 nan 8.240 nan 0.000 0.486 198 H N 2.519 121.538 119.070 -0.086 0.000 2.679 198 H HA 0.222 4.778 4.556 0.000 0.000 0.367 198 H C 0.854 176.171 175.328 -0.019 0.000 1.162 198 H CA -0.677 55.333 56.048 -0.062 0.000 1.181 198 H CB 2.039 31.741 29.762 -0.100 0.000 1.693 198 H HN 0.574 nan 8.280 nan 0.000 0.538 199 Q N 2.372 121.789 119.800 -0.638 0.000 2.369 199 Q HA 0.052 4.392 4.340 0.000 0.000 0.206 199 Q C 1.176 177.109 176.000 -0.113 0.000 0.963 199 Q CA 1.639 57.253 55.803 -0.314 0.000 0.894 199 Q CB -0.074 28.483 28.738 -0.302 0.000 0.965 199 Q HN 0.718 nan 8.270 nan 0.000 0.475 200 G N 0.400 109.249 108.800 0.081 0.000 2.985 200 G HA2 0.230 4.190 3.960 0.000 0.000 0.209 200 G HA3 0.230 4.190 3.960 0.000 0.000 0.209 200 G C -0.141 174.872 174.900 0.188 0.000 1.165 200 G CA -0.305 44.958 45.100 0.272 0.000 0.776 200 G HN 0.258 nan 8.290 nan 0.000 0.541 201 L N 1.247 122.554 121.223 0.139 0.000 2.313 201 L HA 0.222 4.562 4.340 0.000 0.000 0.283 201 L C 1.740 178.625 176.870 0.026 0.000 1.013 201 L CA -0.628 54.251 54.840 0.065 0.000 0.816 201 L CB 2.015 44.103 42.059 0.048 0.000 1.236 201 L HN 0.197 nan 8.230 nan 0.000 0.419 202 S N 1.344 117.053 115.700 0.015 0.000 2.365 202 S HA -0.112 4.358 4.470 0.000 0.000 0.225 202 S C 0.794 175.391 174.600 -0.004 0.000 1.039 202 S CA 1.014 59.217 58.200 0.004 0.000 1.033 202 S CB -0.258 62.944 63.200 0.002 0.000 0.887 202 S HN 0.721 nan 8.310 nan 0.000 0.447 203 S N 0.943 116.637 115.700 -0.009 0.000 2.595 203 S HA 0.663 5.133 4.470 0.000 0.000 0.281 203 S C -3.364 171.222 174.600 -0.023 0.000 1.117 203 S CA -1.846 56.344 58.200 -0.016 0.000 0.873 203 S CB 1.296 64.486 63.200 -0.017 0.000 1.108 203 S HN 0.198 nan 8.310 nan 0.000 0.477 204 P HA 0.146 nan 4.420 nan 0.000 0.262 204 P C -0.893 176.376 177.300 -0.052 0.000 1.182 204 P CA -0.109 62.966 63.100 -0.041 0.000 0.761 204 P CB 0.257 31.932 31.700 -0.042 0.000 0.795 205 V N 4.592 124.465 119.914 -0.068 0.000 2.347 205 V HA 0.226 4.346 4.120 0.000 0.000 0.280 205 V C 0.596 176.629 176.094 -0.102 0.000 1.021 205 V CA -0.114 62.136 62.300 -0.083 0.000 0.847 205 V CB 1.360 33.125 31.823 -0.096 0.000 0.990 205 V HN 0.535 nan 8.190 nan 0.000 0.444 206 T N 4.964 119.466 114.554 -0.087 0.000 2.829 206 T HA 0.528 4.878 4.350 0.000 0.000 0.282 206 T C -0.304 174.346 174.700 -0.083 0.000 0.990 206 T CA -0.626 61.421 62.100 -0.089 0.000 1.028 206 T CB 1.425 70.255 68.868 -0.063 0.000 0.951 206 T HN 0.509 nan 8.240 nan 0.000 0.460 207 K N 2.363 122.710 120.400 -0.089 0.000 2.502 207 K HA 0.567 4.887 4.320 0.000 0.000 0.254 207 K C -0.558 176.058 176.600 0.028 0.000 0.947 207 K CA -0.458 55.794 56.287 -0.058 0.000 0.834 207 K CB 0.936 33.367 32.500 -0.114 0.000 1.112 207 K HN 0.745 nan 8.250 nan 0.000 0.427 208 S N 2.417 118.169 115.700 0.086 0.000 2.745 208 S HA 0.879 5.349 4.470 0.000 0.000 0.306 208 S C -0.729 174.056 174.600 0.308 0.000 1.137 208 S CA -0.819 57.489 58.200 0.180 0.000 0.900 208 S CB 0.957 64.199 63.200 0.070 0.000 1.176 208 S HN 0.522 nan 8.310 nan 0.000 0.520 209 F N -1.189 118.832 119.950 0.118 0.000 2.741 209 F HA 0.771 5.298 4.527 0.000 0.000 0.313 209 F C -0.897 174.993 175.800 0.149 0.000 1.153 209 F CA -0.944 57.129 58.000 0.123 0.000 0.931 209 F CB 0.674 39.756 39.000 0.136 0.000 1.335 209 F HN 0.563 nan 8.300 nan 0.000 0.460 210 N N 0.135 118.906 118.700 0.117 0.000 3.383 210 N HA 0.385 5.125 4.740 0.000 0.000 0.296 210 N C 0.774 176.365 175.510 0.135 0.000 1.501 210 N CA -0.388 52.661 53.050 -0.001 0.000 0.768 210 N CB 0.290 38.788 38.487 0.019 0.000 2.751 210 N HN 0.664 nan 8.380 nan 0.000 0.490 211 R N 0.562 121.119 120.500 0.096 0.000 2.193 211 R HA 0.247 4.587 4.340 0.000 0.000 0.229 211 R C 0.738 177.129 176.300 0.151 0.000 1.110 211 R CA 0.835 56.996 56.100 0.103 0.000 0.988 211 R CB -0.597 29.737 30.300 0.057 0.000 0.871 211 R HN 0.696 nan 8.270 nan 0.000 0.458 212 G N 0.627 109.532 108.800 0.175 0.000 2.716 212 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 212 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 212 G C -0.870 174.095 174.900 0.108 0.000 1.337 212 G CA -0.573 44.625 45.100 0.165 0.000 0.829 212 G HN 0.252 nan 8.290 nan 0.000 0.599 213 E N 0.000 120.256 120.200 0.093 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.441 56.400 0.069 0.000 0.976 213 E CB 0.000 29.737 29.700 0.061 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440