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 3dpj_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXVQAQTR DQIVAAADEL FYRQGFAQTS FVDISAAVGI SRGNFYYHFK DATA SEQUENCE TKDEILAEVI RLRLARTAQX LADWQGTGDS PRARIASFID LXIXNRAKIT DATA SEQUENCE RYGCPVGSLC TELSKLDHAA QGQANGLFTL FRDWLQRQFA EAGCTTEAPA DATA SEQUENCE LAXHLLARSQ GAATLAQSFH DEGFLRSEVA DXHRWLDNTL PXTT 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.610 174.600 0.016 0.000 1.055 -2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 -1 N N -0.196 118.522 118.700 0.029 0.000 2.741 -1 N HA -0.220 4.565 4.740 0.074 0.000 0.250 -1 N C 0.243 175.785 175.510 0.053 0.000 1.115 -1 N CA 0.857 53.938 53.050 0.051 0.000 0.724 -1 N CB -0.933 37.593 38.487 0.066 0.000 1.090 -1 N HN 0.824 nan 8.380 nan 0.000 0.558 3 Q N 1.290 121.155 119.800 0.108 0.000 2.291 3 Q HA 0.205 4.590 4.340 0.074 0.000 0.205 3 Q C 1.760 177.900 176.000 0.233 0.000 0.970 3 Q CA 2.237 58.169 55.803 0.215 0.000 0.876 3 Q CB -0.463 28.431 28.738 0.260 0.000 0.935 3 Q HN 0.692 nan 8.270 nan 0.000 0.455 4 A N 0.427 123.314 122.820 0.112 0.000 2.123 4 A HA -0.024 4.340 4.320 0.074 0.000 0.214 4 A C 1.813 179.408 177.584 0.019 0.000 1.152 4 A CA 0.762 52.836 52.037 0.062 0.000 0.728 4 A CB -0.075 18.944 19.000 0.031 0.000 0.814 4 A HN 0.437 nan 8.150 nan 0.000 0.464 5 Q N -1.427 118.381 119.800 0.013 0.000 2.396 5 Q HA 0.012 4.397 4.340 0.074 0.000 0.209 5 Q C 1.593 177.571 176.000 -0.037 0.000 0.906 5 Q CA 0.914 56.710 55.803 -0.012 0.000 0.927 5 Q CB 0.188 28.923 28.738 -0.004 0.000 1.069 5 Q HN 0.567 nan 8.270 nan 0.000 0.523 6 T N 1.140 115.669 114.554 -0.041 0.000 2.701 6 T HA -0.152 4.242 4.350 0.074 0.000 0.263 6 T C 1.725 176.264 174.700 -0.268 0.000 1.040 6 T CA 1.181 63.214 62.100 -0.112 0.000 1.147 6 T CB -0.115 68.710 68.868 -0.071 0.000 0.865 6 T HN 0.260 nan 8.240 nan 0.000 0.426 7 R N 1.078 121.344 120.500 -0.390 0.000 2.112 7 R HA -0.195 4.189 4.340 0.074 0.000 0.242 7 R C 1.881 178.106 176.300 -0.124 0.000 1.137 7 R CA 2.264 58.132 56.100 -0.387 0.000 0.944 7 R CB -0.459 29.782 30.300 -0.098 0.000 0.857 7 R HN 0.256 nan 8.270 nan 0.000 0.435 8 D N 0.385 120.743 120.400 -0.070 0.000 2.133 8 D HA -0.195 4.489 4.640 0.074 0.000 0.195 8 D C 2.081 178.343 176.300 -0.064 0.000 0.997 8 D CA 1.491 55.465 54.000 -0.045 0.000 0.840 8 D CB -0.321 40.458 40.800 -0.035 0.000 0.947 8 D HN 0.458 nan 8.370 nan 0.000 0.452 9 Q N -0.397 119.358 119.800 -0.075 0.000 2.135 9 Q HA -0.153 4.231 4.340 0.074 0.000 0.204 9 Q C 2.139 178.093 176.000 -0.075 0.000 0.981 9 Q CA 0.814 56.576 55.803 -0.068 0.000 0.856 9 Q CB -0.048 28.655 28.738 -0.057 0.000 0.902 9 Q HN 0.278 nan 8.270 nan 0.000 0.425 10 I N -0.612 119.902 120.570 -0.093 0.000 2.163 10 I HA -0.228 3.986 4.170 0.074 0.000 0.240 10 I C 2.091 178.124 176.117 -0.140 0.000 1.081 10 I CA 1.029 62.275 61.300 -0.089 0.000 1.353 10 I CB -0.462 37.456 38.000 -0.136 0.000 1.054 10 I HN -0.004 nan 8.210 nan 0.000 0.407 11 V N 0.593 120.434 119.914 -0.122 0.000 2.427 11 V HA -0.262 3.902 4.120 0.074 0.000 0.248 11 V C 2.582 178.580 176.094 -0.160 0.000 1.051 11 V CA 1.719 63.918 62.300 -0.168 0.000 1.048 11 V CB -1.245 30.523 31.823 -0.091 0.000 0.666 11 V HN 0.483 nan 8.190 nan 0.000 0.456 12 A N 0.189 122.938 122.820 -0.117 0.000 1.855 12 A HA -0.090 4.274 4.320 0.074 0.000 0.215 12 A C 2.483 179.990 177.584 -0.129 0.000 1.191 12 A CA 1.997 53.969 52.037 -0.108 0.000 0.613 12 A CB -0.975 17.977 19.000 -0.080 0.000 0.829 12 A HN 0.548 nan 8.150 nan 0.000 0.442 13 A N -0.051 122.694 122.820 -0.124 0.000 1.892 13 A HA 0.017 4.381 4.320 0.074 0.000 0.218 13 A C 2.519 179.971 177.584 -0.220 0.000 1.188 13 A CA 2.654 54.611 52.037 -0.134 0.000 0.631 13 A CB -1.133 17.809 19.000 -0.096 0.000 0.822 13 A HN 1.166 nan 8.150 nan 0.000 0.447 14 A N -0.415 122.208 122.820 -0.328 0.000 1.898 14 A HA -0.161 4.204 4.320 0.074 0.000 0.216 14 A C 1.825 179.052 177.584 -0.595 0.000 1.181 14 A CA 2.085 53.731 52.037 -0.651 0.000 0.620 14 A CB -0.723 17.782 19.000 -0.825 0.000 0.819 14 A HN 0.548 nan 8.150 nan 0.000 0.442 15 D N -0.330 119.882 120.400 -0.313 0.000 2.160 15 D HA -0.242 4.442 4.640 0.074 0.000 0.189 15 D C 1.890 178.152 176.300 -0.063 0.000 1.003 15 D CA 2.051 55.970 54.000 -0.136 0.000 0.846 15 D CB -0.184 40.549 40.800 -0.111 0.000 0.949 15 D HN 0.476 nan 8.370 nan 0.000 0.446 16 E N -0.519 119.628 120.200 -0.088 0.000 2.047 16 E HA -0.050 4.344 4.350 0.074 0.000 0.191 16 E C 2.354 178.934 176.600 -0.033 0.000 0.987 16 E CA 0.727 57.105 56.400 -0.036 0.000 0.799 16 E CB -0.333 29.331 29.700 -0.059 0.000 0.752 16 E HN 0.362 nan 8.360 nan 0.000 0.449 17 L N -0.316 120.849 121.223 -0.096 0.000 2.046 17 L HA -0.146 4.238 4.340 0.074 0.000 0.208 17 L C 2.144 179.056 176.870 0.071 0.000 1.077 17 L CA 0.695 55.491 54.840 -0.074 0.000 0.747 17 L CB -0.407 41.570 42.059 -0.137 0.000 0.896 17 L HN 0.209 nan 8.230 nan 0.000 0.432 18 F N -0.709 119.232 119.950 -0.015 0.000 2.126 18 F HA -0.278 4.295 4.527 0.076 0.000 0.299 18 F C 2.542 178.369 175.800 0.045 0.000 1.096 18 F CA 1.040 59.056 58.000 0.027 0.000 1.255 18 F CB -1.173 37.857 39.000 0.050 0.000 0.997 18 F HN 0.087 nan 8.300 nan 0.000 0.479 19 Y N 1.193 121.542 120.300 0.082 0.000 2.133 19 Y HA -0.149 4.436 4.550 0.059 0.000 0.287 19 Y C 2.519 178.347 175.900 -0.120 0.000 1.134 19 Y CA 1.637 59.719 58.100 -0.029 0.000 1.133 19 Y CB -0.556 37.848 38.460 -0.093 0.000 0.987 19 Y HN -0.088 nan 8.280 nan 0.000 0.502 20 R N -0.294 119.954 120.500 -0.421 0.000 2.075 20 R HA -0.131 4.253 4.340 0.074 0.000 0.232 20 R C 2.178 178.375 176.300 -0.172 0.000 1.126 20 R CA 1.913 57.606 56.100 -0.679 0.000 0.963 20 R CB -0.284 29.665 30.300 -0.584 0.000 0.858 20 R HN 0.506 nan 8.270 nan 0.000 0.435 21 Q N -0.675 119.089 119.800 -0.059 0.000 2.396 21 Q HA 0.191 4.576 4.340 0.074 0.000 0.220 21 Q C 0.423 176.443 176.000 0.034 0.000 0.900 21 Q CA 0.420 56.231 55.803 0.013 0.000 0.925 21 Q CB 1.302 30.055 28.738 0.025 0.000 1.065 21 Q HN 0.382 nan 8.270 nan 0.000 0.535 22 G N 0.625 109.463 108.800 0.063 0.000 2.555 22 G HA2 -0.251 3.753 3.960 0.074 0.000 0.686 22 G HA3 -0.251 3.753 3.960 0.074 0.000 0.686 22 G C -0.457 174.475 174.900 0.054 0.000 1.275 22 G CA -0.264 44.869 45.100 0.055 0.000 0.871 22 G HN 0.188 nan 8.290 nan 0.000 0.603 23 F N 1.503 121.294 119.950 -0.265 0.000 2.179 23 F HA 0.413 4.981 4.527 0.069 0.000 0.292 23 F C 2.639 178.243 175.800 -0.328 0.000 1.089 23 F CA 2.327 59.931 58.000 -0.659 0.000 1.295 23 F CB -0.557 37.896 39.000 -0.912 0.000 1.041 23 F HN 0.991 nan 8.300 nan 0.000 0.487 24 A N 0.553 123.096 122.820 -0.462 0.000 1.917 24 A HA -0.248 4.117 4.320 0.074 0.000 0.219 24 A C 2.178 179.603 177.584 -0.264 0.000 1.182 24 A CA 2.005 53.795 52.037 -0.412 0.000 0.633 24 A CB -0.925 17.991 19.000 -0.141 0.000 0.819 24 A HN 0.572 nan 8.150 nan 0.000 0.448 25 Q N -0.229 119.487 119.800 -0.140 0.000 2.119 25 Q HA -0.050 4.334 4.340 0.074 0.000 0.201 25 Q C 0.314 176.286 176.000 -0.047 0.000 0.972 25 Q CA 1.079 56.843 55.803 -0.066 0.000 0.847 25 Q CB -0.683 28.042 28.738 -0.022 0.000 0.903 25 Q HN 0.574 nan 8.270 nan 0.000 0.433 26 T N 2.416 116.964 114.554 -0.010 0.000 2.751 26 T HA 0.144 4.538 4.350 0.074 0.000 0.290 26 T C 0.401 175.090 174.700 -0.018 0.000 0.919 26 T CA -0.193 61.938 62.100 0.051 0.000 1.136 26 T CB 0.380 69.407 68.868 0.266 0.000 0.875 26 T HN 0.205 nan 8.240 nan 0.000 0.532 27 S N 2.700 118.381 115.700 -0.032 0.000 2.672 27 S HA 0.457 4.971 4.470 0.074 0.000 0.276 27 S C 0.991 175.563 174.600 -0.046 0.000 1.207 27 S CA -0.894 57.302 58.200 -0.007 0.000 1.002 27 S CB 0.490 63.705 63.200 0.025 0.000 0.998 27 S HN 0.424 nan 8.310 nan 0.000 0.542 28 F N 0.755 120.649 119.950 -0.093 0.000 2.154 28 F HA -0.140 4.432 4.527 0.076 0.000 0.301 28 F C 2.506 178.070 175.800 -0.393 0.000 1.087 28 F CA 1.490 59.338 58.000 -0.254 0.000 1.274 28 F CB -0.833 38.016 39.000 -0.251 0.000 1.009 28 F HN 0.393 nan 8.300 nan 0.000 0.485 29 V N -0.174 119.708 119.914 -0.052 0.000 2.261 29 V HA -0.308 3.856 4.120 0.074 0.000 0.246 29 V C 2.093 178.114 176.094 -0.122 0.000 1.047 29 V CA 2.053 64.289 62.300 -0.106 0.000 1.015 29 V CB -0.638 31.158 31.823 -0.045 0.000 0.642 29 V HN 0.243 nan 8.190 nan 0.000 0.446 30 D N 0.359 120.705 120.400 -0.089 0.000 2.127 30 D HA -0.206 4.478 4.640 0.074 0.000 0.190 30 D C 1.996 178.226 176.300 -0.116 0.000 1.000 30 D CA 2.007 55.955 54.000 -0.086 0.000 0.839 30 D CB -0.290 40.469 40.800 -0.068 0.000 0.955 30 D HN 0.453 nan 8.370 nan 0.000 0.446 31 I N 0.803 121.279 120.570 -0.157 0.000 2.439 31 I HA -0.195 4.019 4.170 0.074 0.000 0.251 31 I C 2.521 178.579 176.117 -0.098 0.000 1.139 31 I CA 0.960 62.187 61.300 -0.122 0.000 1.438 31 I CB -0.271 37.682 38.000 -0.077 0.000 1.085 31 I HN -0.014 nan 8.210 nan 0.000 0.427 32 S N 1.413 116.932 115.700 -0.302 0.000 2.414 32 S HA -0.014 4.500 4.470 0.074 0.000 0.227 32 S C 2.223 176.762 174.600 -0.101 0.000 1.022 32 S CA 0.680 58.720 58.200 -0.267 0.000 0.958 32 S CB -0.260 62.636 63.200 -0.508 0.000 0.797 32 S HN 0.358 nan 8.310 nan 0.000 0.493 33 A N 1.820 124.579 122.820 -0.102 0.000 1.930 33 A HA 0.402 4.766 4.320 0.074 0.000 0.217 33 A C 2.501 180.061 177.584 -0.039 0.000 1.175 33 A CA 1.520 53.523 52.037 -0.057 0.000 0.627 33 A CB -1.393 17.574 19.000 -0.054 0.000 0.815 33 A HN 0.851 nan 8.150 nan 0.000 0.443 34 A N -0.321 122.471 122.820 -0.046 0.000 1.858 34 A HA -0.020 4.344 4.320 0.074 0.000 0.216 34 A C 2.170 179.742 177.584 -0.019 0.000 1.190 34 A CA 1.924 53.939 52.037 -0.037 0.000 0.617 34 A CB -1.018 17.949 19.000 -0.055 0.000 0.827 34 A HN 0.486 nan 8.150 nan 0.000 0.443 35 V N -0.635 119.279 119.914 -0.001 0.000 2.548 35 V HA 0.173 4.337 4.120 0.074 0.000 0.249 35 V C 1.688 177.795 176.094 0.021 0.000 1.055 35 V CA 0.938 63.248 62.300 0.018 0.000 1.065 35 V CB -1.779 30.080 31.823 0.060 0.000 0.681 35 V HN 1.363 nan 8.190 nan 0.000 0.462 36 G N 1.573 110.384 108.800 0.018 0.000 2.368 36 G HA2 -0.213 3.791 3.960 0.074 0.000 0.290 36 G HA3 -0.213 3.791 3.960 0.074 0.000 0.290 36 G C -0.296 174.626 174.900 0.037 0.000 1.098 36 G CA 0.474 45.584 45.100 0.017 0.000 1.073 36 G HN 0.827 nan 8.290 nan 0.000 0.511 37 I N -2.635 117.970 120.570 0.059 0.000 3.145 37 I HA 0.873 5.087 4.170 0.074 0.000 0.313 37 I C 0.631 176.803 176.117 0.092 0.000 1.122 37 I CA -0.951 60.401 61.300 0.087 0.000 0.987 37 I CB 1.870 39.950 38.000 0.132 0.000 1.236 37 I HN 0.369 nan 8.210 nan 0.000 0.453 38 S N 1.236 117.001 115.700 0.108 0.000 2.579 38 S HA 0.170 4.684 4.470 0.074 0.000 0.275 38 S C 0.963 175.658 174.600 0.158 0.000 1.345 38 S CA -0.185 58.081 58.200 0.111 0.000 1.031 38 S CB 1.354 64.617 63.200 0.105 0.000 0.892 38 S HN 0.903 nan 8.310 nan 0.000 0.529 39 R N 2.195 122.781 120.500 0.144 0.000 2.113 39 R HA -0.099 4.285 4.340 0.074 0.000 0.244 39 R C 2.212 178.728 176.300 0.359 0.000 1.142 39 R CA 2.279 58.510 56.100 0.218 0.000 0.953 39 R CB -1.340 29.076 30.300 0.195 0.000 0.860 39 R HN 0.849 nan 8.270 nan 0.000 0.438 40 G N -0.032 108.926 108.800 0.263 0.000 2.408 40 G HA2 -0.272 3.732 3.960 0.074 0.000 0.217 40 G HA3 -0.272 3.732 3.960 0.074 0.000 0.217 40 G C 1.414 176.490 174.900 0.293 0.000 1.150 40 G CA 0.646 45.902 45.100 0.259 0.000 0.776 40 G HN 0.440 nan 8.290 nan 0.000 0.542 41 N N -0.188 118.674 118.700 0.271 0.000 2.270 41 N HA -0.062 4.722 4.740 0.074 0.000 0.181 41 N C 1.899 177.651 175.510 0.403 0.000 1.016 41 N CA 0.557 53.788 53.050 0.302 0.000 0.870 41 N CB -0.128 38.496 38.487 0.230 0.000 0.979 41 N HN 0.286 nan 8.380 nan 0.000 0.431 42 F N 0.877 120.947 119.950 0.201 0.000 2.146 42 F HA -0.136 4.435 4.527 0.072 0.000 0.298 42 F C 1.706 177.629 175.800 0.205 0.000 1.096 42 F CA 1.229 59.316 58.000 0.144 0.000 1.275 42 F CB -0.464 38.536 39.000 0.001 0.000 1.008 42 F HN -0.002 nan 8.300 nan 0.000 0.480 43 Y N -1.303 119.283 120.300 0.475 0.000 2.497 43 Y HA -0.198 4.396 4.550 0.074 0.000 0.292 43 Y C 2.102 178.133 175.900 0.219 0.000 1.137 43 Y CA 1.239 59.545 58.100 0.344 0.000 1.285 43 Y CB -1.021 37.597 38.460 0.263 0.000 0.991 43 Y HN 0.281 nan 8.280 nan 0.000 0.556 44 Y N -0.243 120.173 120.300 0.194 0.000 2.242 44 Y HA -0.209 4.386 4.550 0.075 0.000 0.291 44 Y C 1.863 177.638 175.900 -0.208 0.000 1.137 44 Y CA 1.783 59.869 58.100 -0.023 0.000 1.181 44 Y CB -0.572 37.820 38.460 -0.113 0.000 0.989 44 Y HN 0.197 nan 8.280 nan 0.000 0.527 45 H N -1.830 117.011 119.070 -0.382 0.000 2.329 45 H HA 0.177 4.777 4.556 0.074 0.000 0.306 45 H C -0.419 174.359 175.328 -0.917 0.000 1.062 45 H CA 1.448 57.027 56.048 -0.781 0.000 1.364 45 H CB -0.099 29.244 29.762 -0.698 0.000 1.409 45 H HN 0.086 nan 8.280 nan 0.000 0.519 46 F N -0.231 119.672 119.950 -0.077 0.000 2.551 46 F HA 0.356 4.929 4.527 0.077 0.000 0.316 46 F C 0.791 176.745 175.800 0.256 0.000 1.089 46 F CA -0.902 57.112 58.000 0.024 0.000 0.915 46 F CB 2.180 41.146 39.000 -0.057 0.000 1.186 46 F HN -0.152 nan 8.300 nan 0.000 0.456 47 K N -0.382 120.316 120.400 0.498 0.000 2.287 47 K HA 0.171 4.536 4.320 0.074 0.000 0.199 47 K C 0.356 177.325 176.600 0.615 0.000 1.061 47 K CA 0.590 57.180 56.287 0.505 0.000 0.976 47 K CB 0.273 32.956 32.500 0.304 0.000 0.898 47 K HN 0.680 nan 8.250 nan 0.000 0.492 48 T N -1.029 113.873 114.554 0.581 0.000 2.950 48 T HA 0.330 4.724 4.350 0.074 0.000 0.288 48 T C 0.740 175.743 174.700 0.505 0.000 1.035 48 T CA -1.022 61.436 62.100 0.596 0.000 1.028 48 T CB 2.074 71.161 68.868 0.364 0.000 1.109 48 T HN -0.250 nan 8.240 nan 0.000 0.514 49 K N 0.551 121.196 120.400 0.407 0.000 2.147 49 K HA -0.100 4.264 4.320 0.074 0.000 0.205 49 K C 1.396 178.206 176.600 0.352 0.000 1.049 49 K CA 1.379 57.779 56.287 0.187 0.000 0.936 49 K CB -0.400 32.183 32.500 0.139 0.000 0.722 49 K HN 0.622 nan 8.250 nan 0.000 0.446 50 D N 0.885 121.498 120.400 0.354 0.000 2.097 50 D HA -0.121 4.563 4.640 0.074 0.000 0.195 50 D C 1.810 178.204 176.300 0.157 0.000 0.989 50 D CA 1.104 55.274 54.000 0.284 0.000 0.827 50 D CB -0.028 40.926 40.800 0.257 0.000 0.966 50 D HN 0.318 nan 8.370 nan 0.000 0.456 51 E N -0.053 120.253 120.200 0.177 0.000 2.110 51 E HA -0.130 4.264 4.350 0.074 0.000 0.193 51 E C 2.209 178.734 176.600 -0.126 0.000 0.988 51 E CA 0.637 57.136 56.400 0.166 0.000 0.804 51 E CB -0.052 29.895 29.700 0.413 0.000 0.745 51 E HN 0.349 nan 8.360 nan 0.000 0.458 52 I N 0.510 120.875 120.570 -0.341 0.000 2.286 52 I HA -0.221 3.993 4.170 0.074 0.000 0.245 52 I C 2.403 178.385 176.117 -0.224 0.000 1.104 52 I CA 0.371 61.242 61.300 -0.716 0.000 1.397 52 I CB -0.174 37.500 38.000 -0.544 0.000 1.072 52 I HN 0.102 nan 8.210 nan 0.000 0.417 53 L N 1.583 122.835 121.223 0.049 0.000 1.971 53 L HA -0.230 4.154 4.340 0.074 0.000 0.215 53 L C 2.673 179.491 176.870 -0.086 0.000 1.072 53 L CA 2.334 57.176 54.840 0.004 0.000 0.758 53 L CB -0.831 40.986 42.059 -0.402 0.000 0.889 53 L HN 0.228 nan 8.230 nan 0.000 0.433 54 A N -1.096 121.678 122.820 -0.077 0.000 1.997 54 A HA -0.254 4.110 4.320 0.074 0.000 0.221 54 A C 2.154 179.715 177.584 -0.039 0.000 1.172 54 A CA 2.076 54.086 52.037 -0.045 0.000 0.645 54 A CB -0.619 18.387 19.000 0.009 0.000 0.813 54 A HN 0.621 nan 8.150 nan 0.000 0.454 55 E N -0.499 119.662 120.200 -0.065 0.000 2.112 55 E HA -0.042 4.352 4.350 0.074 0.000 0.190 55 E C 2.257 178.818 176.600 -0.065 0.000 0.979 55 E CA 1.044 57.416 56.400 -0.047 0.000 0.814 55 E CB -0.645 29.022 29.700 -0.055 0.000 0.762 55 E HN 0.394 nan 8.360 nan 0.000 0.460 56 V N 2.068 121.935 119.914 -0.078 0.000 2.282 56 V HA -0.282 3.882 4.120 0.074 0.000 0.249 56 V C 2.434 178.498 176.094 -0.050 0.000 1.057 56 V CA 1.725 63.998 62.300 -0.045 0.000 1.032 56 V CB -0.572 31.298 31.823 0.078 0.000 0.645 56 V HN 0.220 nan 8.190 nan 0.000 0.447 57 I N -0.535 119.999 120.570 -0.060 0.000 2.226 57 I HA -0.243 3.971 4.170 0.074 0.000 0.245 57 I C 2.750 178.823 176.117 -0.073 0.000 1.100 57 I CA 1.604 62.858 61.300 -0.077 0.000 1.374 57 I CB -0.526 37.419 38.000 -0.090 0.000 1.057 57 I HN 0.249 nan 8.210 nan 0.000 0.413 58 R N 0.569 121.035 120.500 -0.057 0.000 2.066 58 R HA -0.164 4.220 4.340 0.074 0.000 0.232 58 R C 2.382 178.644 176.300 -0.063 0.000 1.131 58 R CA 1.319 57.388 56.100 -0.052 0.000 0.955 58 R CB -0.667 29.615 30.300 -0.031 0.000 0.851 58 R HN 0.252 nan 8.270 nan 0.000 0.432 59 L N 1.583 122.770 121.223 -0.061 0.000 2.013 59 L HA -0.232 4.152 4.340 0.074 0.000 0.212 59 L C 2.260 179.075 176.870 -0.091 0.000 1.073 59 L CA 1.811 56.609 54.840 -0.070 0.000 0.753 59 L CB -0.216 41.802 42.059 -0.068 0.000 0.890 59 L HN 0.024 nan 8.230 nan 0.000 0.432 60 R N -0.476 119.966 120.500 -0.096 0.000 2.073 60 R HA -0.120 4.264 4.340 0.074 0.000 0.234 60 R C 2.367 178.585 176.300 -0.138 0.000 1.134 60 R CA 1.757 57.785 56.100 -0.119 0.000 0.952 60 R CB -0.817 29.414 30.300 -0.114 0.000 0.850 60 R HN 0.398 nan 8.270 nan 0.000 0.433 61 L N 0.640 121.789 121.223 -0.123 0.000 2.127 61 L HA -0.208 4.176 4.340 0.074 0.000 0.211 61 L C 2.677 179.466 176.870 -0.135 0.000 1.089 61 L CA 1.199 55.961 54.840 -0.131 0.000 0.757 61 L CB -0.549 41.451 42.059 -0.098 0.000 0.899 61 L HN 0.287 nan 8.230 nan 0.000 0.434 62 A N -0.023 122.728 122.820 -0.114 0.000 1.832 62 A HA -0.166 4.199 4.320 0.074 0.000 0.214 62 A C 2.328 179.829 177.584 -0.138 0.000 1.200 62 A CA 1.129 53.101 52.037 -0.109 0.000 0.610 62 A CB -0.514 18.435 19.000 -0.085 0.000 0.842 62 A HN 0.241 nan 8.150 nan 0.000 0.444 63 R N -0.682 119.733 120.500 -0.140 0.000 2.140 63 R HA -0.160 4.224 4.340 0.074 0.000 0.250 63 R C 2.229 178.396 176.300 -0.223 0.000 1.150 63 R CA 2.054 58.055 56.100 -0.164 0.000 0.966 63 R CB -1.165 29.042 30.300 -0.155 0.000 0.869 63 R HN 0.597 nan 8.270 nan 0.000 0.445 64 T N 0.769 115.177 114.554 -0.243 0.000 2.698 64 T HA -0.052 4.342 4.350 0.074 0.000 0.260 64 T C 1.971 176.436 174.700 -0.392 0.000 1.044 64 T CA 1.353 63.252 62.100 -0.335 0.000 1.149 64 T CB -0.280 68.387 68.868 -0.334 0.000 0.864 64 T HN 0.399 nan 8.240 nan 0.000 0.419 65 A N 1.056 123.696 122.820 -0.299 0.000 1.978 65 A HA -0.061 4.303 4.320 0.074 0.000 0.220 65 A C 1.591 179.026 177.584 -0.248 0.000 1.170 65 A CA 1.171 53.053 52.037 -0.258 0.000 0.636 65 A CB -0.591 18.314 19.000 -0.160 0.000 0.810 65 A HN 0.473 nan 8.150 nan 0.000 0.448 69 A N 0.338 122.999 122.820 -0.266 0.000 1.948 69 A HA -0.243 4.121 4.320 0.074 0.000 0.220 69 A C 1.475 179.076 177.584 0.029 0.000 1.177 69 A CA 2.622 54.659 52.037 0.000 0.000 0.636 69 A CB -0.626 18.366 19.000 -0.012 0.000 0.815 69 A HN 0.546 nan 8.150 nan 0.000 0.449 70 D N -1.815 118.528 120.400 -0.096 0.000 2.312 70 D HA -0.084 4.601 4.640 0.074 0.000 0.211 70 D C 1.377 177.731 176.300 0.090 0.000 0.964 70 D CA 0.402 54.380 54.000 -0.037 0.000 0.877 70 D CB -0.143 40.588 40.800 -0.115 0.000 0.924 70 D HN 0.646 nan 8.370 nan 0.000 0.515 71 W N 0.901 122.184 121.300 -0.030 0.000 2.436 71 W HA 0.013 4.713 4.660 0.066 0.000 0.284 71 W C 2.330 178.967 176.519 0.195 0.000 1.225 71 W CA 0.334 57.701 57.345 0.038 0.000 1.271 71 W CB -0.878 28.520 29.460 -0.102 0.000 1.114 71 W HN 0.081 nan 8.180 nan 0.000 0.559 72 Q N 0.065 120.157 119.800 0.486 0.000 1.942 72 Q HA -0.071 4.314 4.340 0.074 0.000 0.203 72 Q C 2.515 178.659 176.000 0.240 0.000 0.987 72 Q CA 2.718 58.775 55.803 0.424 0.000 0.844 72 Q CB -1.238 27.746 28.738 0.411 0.000 0.911 72 Q HN 0.127 nan 8.270 nan 0.000 0.423 73 G N -1.225 107.681 108.800 0.176 0.000 2.475 73 G HA2 -0.220 3.784 3.960 0.074 0.000 0.220 73 G HA3 -0.220 3.784 3.960 0.074 0.000 0.220 73 G C 1.046 176.014 174.900 0.113 0.000 1.125 73 G CA 1.436 46.606 45.100 0.116 0.000 0.755 73 G HN 0.468 nan 8.290 nan 0.000 0.565 74 T N 0.534 115.175 114.554 0.144 0.000 3.278 74 T HA 0.442 4.836 4.350 0.074 0.000 0.251 74 T C 0.681 175.469 174.700 0.147 0.000 1.039 74 T CA 0.281 62.461 62.100 0.133 0.000 0.935 74 T CB 0.672 69.628 68.868 0.146 0.000 1.034 74 T HN 0.349 nan 8.240 nan 0.000 0.575 75 G N 1.040 109.934 108.800 0.157 0.000 2.478 75 G HA2 0.439 4.443 3.960 0.074 0.000 0.317 75 G HA3 0.439 4.443 3.960 0.074 0.000 0.317 75 G C 0.288 175.239 174.900 0.084 0.000 1.259 75 G CA -0.776 44.407 45.100 0.138 0.000 0.933 75 G HN 0.174 nan 8.290 nan 0.000 0.478 76 D N 0.446 120.876 120.400 0.051 0.000 2.249 76 D HA -0.009 4.675 4.640 0.074 0.000 0.205 76 D C 1.090 177.397 176.300 0.011 0.000 0.962 76 D CA 0.905 54.922 54.000 0.028 0.000 0.860 76 D CB 0.277 41.087 40.800 0.016 0.000 0.955 76 D HN 0.530 nan 8.370 nan 0.000 0.505 77 S N -1.545 114.157 115.700 0.002 0.000 2.565 77 S HA 0.355 4.869 4.470 0.074 0.000 0.274 77 S C -2.702 171.866 174.600 -0.053 0.000 1.144 77 S CA -1.036 57.147 58.200 -0.027 0.000 0.849 77 S CB 2.152 65.332 63.200 -0.033 0.000 1.103 77 S HN -0.336 nan 8.310 nan 0.000 0.455 78 P HA -0.219 nan 4.420 nan 0.000 0.215 78 P C 1.826 179.016 177.300 -0.183 0.000 1.163 78 P CA 1.789 64.774 63.100 -0.191 0.000 0.894 78 P CB -0.137 31.428 31.700 -0.224 0.000 0.791 79 R N 0.240 120.652 120.500 -0.147 0.000 2.222 79 R HA -0.296 4.089 4.340 0.074 0.000 0.235 79 R C 1.983 178.237 176.300 -0.077 0.000 1.112 79 R CA 2.931 58.961 56.100 -0.117 0.000 0.897 79 R CB -1.436 28.821 30.300 -0.071 0.000 0.882 79 R HN 0.125 nan 8.270 nan 0.000 0.429 80 A N 0.404 123.196 122.820 -0.046 0.000 2.121 80 A HA -0.087 4.278 4.320 0.074 0.000 0.218 80 A C 2.194 179.771 177.584 -0.011 0.000 1.154 80 A CA 1.246 53.269 52.037 -0.024 0.000 0.679 80 A CB -0.338 18.650 19.000 -0.020 0.000 0.795 80 A HN 0.481 nan 8.150 nan 0.000 0.458 81 R N -0.629 119.875 120.500 0.007 0.000 2.057 81 R HA 0.105 4.490 4.340 0.074 0.000 0.224 81 R C 1.953 178.351 176.300 0.164 0.000 1.136 81 R CA 1.218 57.401 56.100 0.137 0.000 0.968 81 R CB -0.453 29.974 30.300 0.213 0.000 0.863 81 R HN 0.509 nan 8.270 nan 0.000 0.433 82 I N 1.206 121.785 120.570 0.014 0.000 2.113 82 I HA -0.333 3.882 4.170 0.074 0.000 0.242 82 I C 2.480 178.649 176.117 0.085 0.000 1.064 82 I CA 1.653 62.952 61.300 -0.001 0.000 1.320 82 I CB -0.457 37.335 38.000 -0.346 0.000 1.028 82 I HN 0.227 nan 8.210 nan 0.000 0.406 83 A N -0.387 122.470 122.820 0.062 0.000 2.172 83 A HA -0.132 4.232 4.320 0.074 0.000 0.216 83 A C 2.394 180.034 177.584 0.093 0.000 1.154 83 A CA 1.732 53.880 52.037 0.185 0.000 0.701 83 A CB -0.461 18.675 19.000 0.226 0.000 0.789 83 A HN 0.416 nan 8.150 nan 0.000 0.465 84 S N -1.060 114.560 115.700 -0.133 0.000 2.371 84 S HA -0.070 4.445 4.470 0.074 0.000 0.224 84 S C 1.573 175.713 174.600 -0.766 0.000 1.029 84 S CA 1.064 58.976 58.200 -0.480 0.000 0.978 84 S CB -0.496 62.242 63.200 -0.770 0.000 0.833 84 S HN 0.722 nan 8.310 nan 0.000 0.466 85 F N 2.733 122.201 119.950 -0.803 0.000 2.120 85 F HA -0.183 4.383 4.527 0.065 0.000 0.300 85 F C 1.763 177.429 175.800 -0.223 0.000 1.095 85 F CA 1.424 59.124 58.000 -0.501 0.000 1.249 85 F CB -0.352 38.604 39.000 -0.074 0.000 0.995 85 F HN 0.125 nan 8.300 nan 0.000 0.480 86 I N 0.215 120.756 120.570 -0.050 0.000 2.163 86 I HA -0.281 3.933 4.170 0.074 0.000 0.240 86 I C 2.021 178.007 176.117 -0.217 0.000 1.081 86 I CA 1.650 62.844 61.300 -0.176 0.000 1.353 86 I CB -0.763 37.058 38.000 -0.297 0.000 1.054 86 I HN 0.094 nan 8.210 nan 0.000 0.407 87 D N 0.896 121.267 120.400 -0.048 0.000 2.263 87 D HA -0.052 4.632 4.640 0.074 0.000 0.208 87 D C 1.173 177.460 176.300 -0.022 0.000 0.971 87 D CA 0.460 54.486 54.000 0.044 0.000 0.867 87 D CB -0.157 40.705 40.800 0.103 0.000 0.929 87 D HN 0.019 nan 8.370 nan 0.000 0.492 93 R N 0.471 121.003 120.500 0.053 0.000 2.127 93 R HA 0.075 4.459 4.340 0.074 0.000 0.238 93 R C 1.656 177.992 176.300 0.061 0.000 1.134 93 R CA 1.660 57.788 56.100 0.047 0.000 0.975 93 R CB -0.252 30.067 30.300 0.031 0.000 0.865 93 R HN 0.062 nan 8.270 nan 0.000 0.447 94 A N 1.849 124.709 122.820 0.066 0.000 1.840 94 A HA -0.094 4.271 4.320 0.074 0.000 0.214 94 A C 2.088 179.714 177.584 0.070 0.000 1.198 94 A CA 1.408 53.480 52.037 0.059 0.000 0.608 94 A CB -0.357 18.677 19.000 0.057 0.000 0.839 94 A HN 0.326 nan 8.150 nan 0.000 0.443 95 K N -0.373 120.115 120.400 0.147 0.000 2.032 95 K HA -0.098 4.267 4.320 0.074 0.000 0.209 95 K C 1.859 178.619 176.600 0.267 0.000 1.048 95 K CA 1.681 58.140 56.287 0.287 0.000 0.927 95 K CB -0.436 32.330 32.500 0.444 0.000 0.712 95 K HN 0.529 nan 8.250 nan 0.000 0.441 96 I N 0.735 121.439 120.570 0.224 0.000 2.151 96 I HA -0.322 3.892 4.170 0.074 0.000 0.243 96 I C 2.213 178.388 176.117 0.096 0.000 1.080 96 I CA 1.408 62.819 61.300 0.185 0.000 1.339 96 I CB -0.561 37.505 38.000 0.111 0.000 1.039 96 I HN 0.221 nan 8.210 nan 0.000 0.409 97 T N -0.035 114.556 114.554 0.062 0.000 2.833 97 T HA -0.202 4.192 4.350 0.074 0.000 0.269 97 T C 1.991 176.720 174.700 0.048 0.000 1.054 97 T CA 1.401 63.525 62.100 0.040 0.000 1.135 97 T CB -0.185 68.725 68.868 0.069 0.000 0.869 97 T HN 0.175 nan 8.240 nan 0.000 0.466 98 R N 0.340 120.801 120.500 -0.065 0.000 2.057 98 R HA 0.068 4.452 4.340 0.074 0.000 0.224 98 R C 1.109 177.184 176.300 -0.374 0.000 1.136 98 R CA 1.442 57.365 56.100 -0.295 0.000 0.968 98 R CB -0.620 29.201 30.300 -0.797 0.000 0.863 98 R HN 0.448 nan 8.270 nan 0.000 0.433 99 Y N -0.666 119.606 120.300 -0.047 0.000 2.467 99 Y HA 0.482 5.071 4.550 0.065 0.000 0.250 99 Y C 0.919 176.748 175.900 -0.119 0.000 1.155 99 Y CA -0.021 57.935 58.100 -0.240 0.000 1.249 99 Y CB 0.273 38.245 38.460 -0.813 0.000 1.146 99 Y HN 0.328 nan 8.280 nan 0.000 0.524 100 G N 0.309 109.179 108.800 0.117 0.000 2.855 100 G HA2 -0.301 3.703 3.960 0.074 0.000 0.352 100 G HA3 -0.301 3.703 3.960 0.074 0.000 0.352 100 G C -0.252 174.821 174.900 0.289 0.000 1.415 100 G CA -0.996 44.194 45.100 0.149 0.000 0.871 100 G HN 0.476 nan 8.290 nan 0.000 0.543 101 C N 2.474 121.898 119.300 0.208 0.000 2.590 101 C HA 0.451 4.955 4.460 0.074 0.000 0.411 101 C C 0.450 175.587 174.990 0.245 0.000 1.420 101 C CA -0.343 58.787 59.018 0.187 0.000 1.643 101 C CB 0.167 27.979 27.740 0.120 0.000 2.528 101 C HN 0.655 nan 8.230 nan 0.000 0.606 102 P HA -0.092 nan 4.420 nan 0.000 0.220 102 P C 1.489 178.787 177.300 -0.003 0.000 1.148 102 P CA 1.300 64.398 63.100 -0.003 0.000 0.803 102 P CB -0.015 31.403 31.700 -0.470 0.000 0.782 103 V N -0.066 119.822 119.914 -0.044 0.000 2.374 103 V HA 0.012 4.176 4.120 0.074 0.000 0.241 103 V C 2.688 178.628 176.094 -0.256 0.000 1.034 103 V CA 2.286 64.465 62.300 -0.202 0.000 1.037 103 V CB -1.693 29.984 31.823 -0.244 0.000 0.682 103 V HN 0.116 nan 8.190 nan 0.000 0.463 104 G N 0.288 109.085 108.800 -0.004 0.000 2.448 104 G HA2 -0.198 3.806 3.960 0.074 0.000 0.218 104 G HA3 -0.198 3.806 3.960 0.074 0.000 0.218 104 G C 1.834 176.817 174.900 0.138 0.000 1.135 104 G CA 1.199 46.434 45.100 0.224 0.000 0.784 104 G HN 0.607 nan 8.290 nan 0.000 0.543 105 S N 0.445 116.213 115.700 0.114 0.000 2.383 105 S HA -0.032 4.482 4.470 0.074 0.000 0.227 105 S C 2.234 176.869 174.600 0.058 0.000 1.026 105 S CA 1.131 59.392 58.200 0.101 0.000 0.981 105 S CB -0.337 62.941 63.200 0.130 0.000 0.818 105 S HN 0.171 nan 8.310 nan 0.000 0.472 106 L N 1.906 123.143 121.223 0.023 0.000 2.027 106 L HA 0.050 4.434 4.340 0.074 0.000 0.206 106 L C 2.537 179.378 176.870 -0.049 0.000 1.074 106 L CA 1.337 56.152 54.840 -0.041 0.000 0.745 106 L CB -1.276 40.728 42.059 -0.091 0.000 0.898 106 L HN 0.465 nan 8.230 nan 0.000 0.433 107 C N -0.503 118.775 119.300 -0.036 0.000 2.413 107 C HA -0.176 4.328 4.460 0.074 0.000 0.277 107 C C 2.750 177.779 174.990 0.065 0.000 1.265 107 C CA 1.450 60.480 59.018 0.019 0.000 1.752 107 C CB -1.685 26.109 27.740 0.090 0.000 1.998 107 C HN 0.771 nan 8.230 nan 0.000 0.489 108 T N -1.237 113.366 114.554 0.082 0.000 2.985 108 T HA -0.118 4.276 4.350 0.074 0.000 0.266 108 T C 1.596 176.324 174.700 0.047 0.000 1.076 108 T CA 1.353 63.498 62.100 0.073 0.000 1.135 108 T CB -0.291 68.626 68.868 0.081 0.000 0.890 108 T HN 0.718 nan 8.240 nan 0.000 0.480 109 E N 1.059 121.276 120.200 0.030 0.000 2.046 109 E HA -0.015 4.379 4.350 0.074 0.000 0.190 109 E C 2.149 178.761 176.600 0.020 0.000 0.982 109 E CA 0.651 57.065 56.400 0.024 0.000 0.800 109 E CB -0.195 29.514 29.700 0.016 0.000 0.756 109 E HN 0.501 nan 8.360 nan 0.000 0.449 110 L N 0.750 121.960 121.223 -0.022 0.000 2.131 110 L HA -0.144 4.240 4.340 0.074 0.000 0.210 110 L C 2.786 179.688 176.870 0.052 0.000 1.092 110 L CA 1.031 55.856 54.840 -0.025 0.000 0.759 110 L CB -0.415 41.576 42.059 -0.114 0.000 0.903 110 L HN 0.195 nan 8.230 nan 0.000 0.435 111 S N 0.320 116.047 115.700 0.045 0.000 2.355 111 S HA -0.233 4.281 4.470 0.074 0.000 0.222 111 S C 2.070 176.703 174.600 0.055 0.000 1.031 111 S CA 1.632 59.865 58.200 0.055 0.000 0.993 111 S CB 0.004 63.239 63.200 0.057 0.000 0.859 111 S HN 0.219 nan 8.310 nan 0.000 0.453 112 K N 1.096 121.526 120.400 0.051 0.000 2.097 112 K HA 0.155 4.520 4.320 0.074 0.000 0.205 112 K C 1.737 178.372 176.600 0.058 0.000 1.050 112 K CA 1.224 57.539 56.287 0.048 0.000 0.938 112 K CB -0.482 32.042 32.500 0.040 0.000 0.718 112 K HN 0.511 nan 8.250 nan 0.000 0.442 113 L N 0.659 121.929 121.223 0.078 0.000 2.610 113 L HA 0.018 4.403 4.340 0.074 0.000 0.232 113 L C 0.102 177.043 176.870 0.118 0.000 1.149 113 L CA -0.010 54.897 54.840 0.113 0.000 0.872 113 L CB -0.745 41.419 42.059 0.174 0.000 0.992 113 L HN 0.259 nan 8.230 nan 0.000 0.447 114 D N 1.645 122.099 120.400 0.090 0.000 3.060 114 D HA -0.269 4.415 4.640 0.074 0.000 0.209 114 D C -0.061 176.294 176.300 0.090 0.000 1.232 114 D CA 0.890 54.934 54.000 0.074 0.000 0.841 114 D CB -0.395 40.431 40.800 0.044 0.000 0.863 114 D HN 0.366 nan 8.370 nan 0.000 0.389 115 H N 0.137 119.209 119.070 0.004 0.000 2.529 115 H HA 0.479 5.080 4.556 0.075 0.000 0.348 115 H C 0.982 176.293 175.328 -0.027 0.000 1.152 115 H CA 0.067 56.109 56.048 -0.009 0.000 1.202 115 H CB 1.865 31.602 29.762 -0.041 0.000 1.562 115 H HN 0.215 nan 8.280 nan 0.000 0.515 116 A N 4.122 126.812 122.820 -0.217 0.000 1.859 116 A HA -0.265 4.099 4.320 0.074 0.000 0.218 116 A C 2.205 179.835 177.584 0.078 0.000 1.209 116 A CA 2.388 54.385 52.037 -0.067 0.000 0.639 116 A CB -1.319 17.598 19.000 -0.140 0.000 0.835 116 A HN 0.798 nan 8.150 nan 0.000 0.450 117 A N -1.069 121.892 122.820 0.234 0.000 2.285 117 A HA -0.159 4.205 4.320 0.074 0.000 0.214 117 A C 1.799 179.390 177.584 0.011 0.000 1.188 117 A CA 1.594 53.678 52.037 0.078 0.000 0.707 117 A CB -0.688 18.283 19.000 -0.048 0.000 0.771 117 A HN 0.749 nan 8.150 nan 0.000 0.488 118 Q N -0.743 119.088 119.800 0.052 0.000 1.858 118 Q HA -0.215 4.169 4.340 0.074 0.000 0.240 118 Q C 2.229 178.240 176.000 0.018 0.000 1.014 118 Q CA 1.814 57.633 55.803 0.026 0.000 0.884 118 Q CB -0.619 28.147 28.738 0.048 0.000 0.957 118 Q HN 0.647 nan 8.270 nan 0.000 0.419 119 G N 0.114 108.931 108.800 0.029 0.000 2.501 119 G HA2 -0.293 3.711 3.960 0.074 0.000 0.220 119 G HA3 -0.293 3.711 3.960 0.074 0.000 0.220 119 G C 1.180 176.093 174.900 0.021 0.000 1.114 119 G CA 0.719 45.839 45.100 0.034 0.000 0.757 119 G HN 0.340 nan 8.290 nan 0.000 0.559 120 Q N 0.006 119.807 119.800 0.002 0.000 2.096 120 Q HA 0.093 4.477 4.340 0.074 0.000 0.197 120 Q C 2.810 178.788 176.000 -0.035 0.000 0.964 120 Q CA 1.113 56.908 55.803 -0.014 0.000 0.838 120 Q CB -0.197 28.529 28.738 -0.021 0.000 0.906 120 Q HN 0.387 nan 8.270 nan 0.000 0.444 121 A N 1.496 124.282 122.820 -0.055 0.000 1.930 121 A HA -0.176 4.188 4.320 0.074 0.000 0.217 121 A C 1.842 179.383 177.584 -0.073 0.000 1.175 121 A CA 1.440 53.422 52.037 -0.091 0.000 0.627 121 A CB -0.850 18.076 19.000 -0.124 0.000 0.815 121 A HN 0.559 nan 8.150 nan 0.000 0.443 122 N N 0.242 118.942 118.700 0.000 0.000 2.573 122 N HA -0.089 4.695 4.740 0.074 0.000 0.187 122 N C 1.661 177.234 175.510 0.104 0.000 1.107 122 N CA 0.902 54.008 53.050 0.093 0.000 0.918 122 N CB -0.225 38.358 38.487 0.160 0.000 0.966 122 N HN 0.411 nan 8.380 nan 0.000 0.448 123 G N 1.158 109.980 108.800 0.038 0.000 2.448 123 G HA2 -0.159 3.845 3.960 0.074 0.000 0.219 123 G HA3 -0.159 3.845 3.960 0.074 0.000 0.219 123 G C 1.661 176.569 174.900 0.014 0.000 1.127 123 G CA 0.164 45.283 45.100 0.032 0.000 0.766 123 G HN 0.259 nan 8.290 nan 0.000 0.552 124 L N -0.744 120.453 121.223 -0.042 0.000 2.046 124 L HA -0.030 4.354 4.340 0.074 0.000 0.208 124 L C 2.616 179.515 176.870 0.048 0.000 1.077 124 L CA 0.762 55.546 54.840 -0.094 0.000 0.747 124 L CB -0.407 41.540 42.059 -0.187 0.000 0.896 124 L HN 0.098 nan 8.230 nan 0.000 0.432 125 F N 0.510 120.573 119.950 0.187 0.000 2.171 125 F HA -0.195 4.346 4.527 0.023 0.000 0.300 125 F C 2.887 178.839 175.800 0.253 0.000 1.090 125 F CA 1.656 59.836 58.000 0.299 0.000 1.293 125 F CB -1.308 37.811 39.000 0.198 0.000 1.013 125 F HN 0.199 nan 8.300 nan 0.000 0.486 126 T N -2.060 112.685 114.554 0.318 0.000 3.035 126 T HA -0.090 4.304 4.350 0.074 0.000 0.268 126 T C 2.059 176.854 174.700 0.159 0.000 1.109 126 T CA 0.767 62.995 62.100 0.212 0.000 1.119 126 T CB -0.661 68.290 68.868 0.139 0.000 0.900 126 T HN 0.269 nan 8.240 nan 0.000 0.503 127 L N -1.142 120.124 121.223 0.072 0.000 2.156 127 L HA 0.113 4.497 4.340 0.074 0.000 0.208 127 L C 2.277 179.155 176.870 0.014 0.000 1.095 127 L CA 1.034 55.847 54.840 -0.045 0.000 0.770 127 L CB -0.508 41.395 42.059 -0.259 0.000 0.914 127 L HN 0.193 nan 8.230 nan 0.000 0.439 128 F N -0.230 119.873 119.950 0.254 0.000 2.094 128 F HA -0.045 4.531 4.527 0.082 0.000 0.291 128 F C 2.699 178.654 175.800 0.258 0.000 1.109 128 F CA 0.862 59.056 58.000 0.323 0.000 1.221 128 F CB -0.703 38.543 39.000 0.409 0.000 1.014 128 F HN -0.102 nan 8.300 nan 0.000 0.473 129 R N 0.367 121.119 120.500 0.419 0.000 2.244 129 R HA -0.221 4.163 4.340 0.074 0.000 0.252 129 R C 0.717 177.148 176.300 0.219 0.000 1.177 129 R CA 2.093 58.345 56.100 0.253 0.000 1.004 129 R CB -0.367 30.052 30.300 0.198 0.000 0.873 129 R HN 0.304 nan 8.270 nan 0.000 0.469 130 D N -1.989 118.560 120.400 0.249 0.000 2.531 130 D HA -0.051 4.633 4.640 0.074 0.000 0.263 130 D C 1.073 177.511 176.300 0.230 0.000 1.057 130 D CA 0.249 54.368 54.000 0.198 0.000 0.909 130 D CB -0.617 40.276 40.800 0.155 0.000 1.236 130 D HN 0.254 nan 8.370 nan 0.000 0.494 131 W N 1.346 122.717 121.300 0.118 0.000 2.465 131 W HA -0.055 4.648 4.660 0.072 0.000 0.268 131 W C 1.489 178.085 176.519 0.128 0.000 1.242 131 W CA 0.640 58.060 57.345 0.125 0.000 1.248 131 W CB 0.162 29.716 29.460 0.157 0.000 1.118 131 W HN -0.109 nan 8.180 nan 0.000 0.587 132 L N 0.733 122.191 121.223 0.390 0.000 2.341 132 L HA -0.055 4.329 4.340 0.074 0.000 0.214 132 L C 2.510 179.520 176.870 0.234 0.000 1.115 132 L CA 1.778 56.760 54.840 0.237 0.000 0.820 132 L CB -1.183 41.004 42.059 0.213 0.000 0.944 132 L HN 0.197 nan 8.230 nan 0.000 0.452 133 Q N -0.605 119.304 119.800 0.183 0.000 2.008 133 Q HA -0.198 4.186 4.340 0.074 0.000 0.196 133 Q C 2.173 178.200 176.000 0.045 0.000 0.973 133 Q CA 0.781 56.675 55.803 0.151 0.000 0.826 133 Q CB -0.322 28.481 28.738 0.108 0.000 0.894 133 Q HN 0.206 nan 8.270 nan 0.000 0.439 134 R N 0.082 120.559 120.500 -0.038 0.000 2.211 134 R HA -0.169 4.215 4.340 0.074 0.000 0.240 134 R C 1.764 177.904 176.300 -0.268 0.000 1.144 134 R CA 1.443 57.462 56.100 -0.136 0.000 0.992 134 R CB 0.028 30.232 30.300 -0.161 0.000 0.869 134 R HN 0.381 nan 8.270 nan 0.000 0.462 135 Q N -0.872 118.705 119.800 -0.371 0.000 2.089 135 Q HA 0.017 4.401 4.340 0.074 0.000 0.195 135 Q C 1.962 177.755 176.000 -0.345 0.000 0.963 135 Q CA 1.095 56.589 55.803 -0.516 0.000 0.834 135 Q CB -0.440 27.831 28.738 -0.777 0.000 0.906 135 Q HN 0.273 nan 8.270 nan 0.000 0.452 136 F N 0.794 120.663 119.950 -0.135 0.000 2.234 136 F HA -0.109 4.460 4.527 0.070 0.000 0.299 136 F C 2.172 177.922 175.800 -0.085 0.000 1.087 136 F CA 0.992 58.939 58.000 -0.088 0.000 1.340 136 F CB -0.446 38.527 39.000 -0.045 0.000 1.031 136 F HN 0.068 nan 8.300 nan 0.000 0.500 137 A N -0.079 122.782 122.820 0.068 0.000 1.835 137 A HA -0.119 4.245 4.320 0.074 0.000 0.213 137 A C 2.048 179.617 177.584 -0.025 0.000 1.210 137 A CA 1.157 53.207 52.037 0.021 0.000 0.605 137 A CB -0.829 18.177 19.000 0.009 0.000 0.860 137 A HN 0.314 nan 8.150 nan 0.000 0.447 138 E N -0.174 119.986 120.200 -0.067 0.000 2.333 138 E HA -0.132 4.262 4.350 0.074 0.000 0.200 138 E C 1.665 178.218 176.600 -0.078 0.000 1.010 138 E CA 0.683 57.036 56.400 -0.078 0.000 0.841 138 E CB -0.210 29.423 29.700 -0.112 0.000 0.757 138 E HN 0.584 nan 8.360 nan 0.000 0.508 139 A N -0.438 122.332 122.820 -0.083 0.000 2.275 139 A HA 0.327 4.691 4.320 0.074 0.000 0.212 139 A C 1.623 179.187 177.584 -0.034 0.000 1.201 139 A CA 0.812 52.805 52.037 -0.074 0.000 0.843 139 A CB 0.268 19.198 19.000 -0.116 0.000 0.873 139 A HN 0.332 nan 8.150 nan 0.000 0.492 140 G N -1.986 106.804 108.800 -0.018 0.000 2.352 140 G HA2 -0.237 3.767 3.960 0.074 0.000 0.204 140 G HA3 -0.237 3.767 3.960 0.074 0.000 0.204 140 G C 0.473 175.377 174.900 0.005 0.000 1.004 140 G CA -0.010 45.084 45.100 -0.009 0.000 0.648 140 G HN 0.601 nan 8.290 nan 0.000 0.491 141 C N 3.625 122.946 119.300 0.035 0.000 2.687 141 C HA 0.488 4.992 4.460 0.074 0.000 0.465 141 C C 2.353 177.370 174.990 0.045 0.000 1.304 141 C CA 0.560 59.603 59.018 0.043 0.000 1.620 141 C CB -1.928 25.861 27.740 0.083 0.000 2.212 141 C HN 0.593 nan 8.230 nan 0.000 0.616 142 T N 0.851 115.418 114.554 0.020 0.000 2.635 142 T HA -0.213 4.181 4.350 0.074 0.000 0.267 142 T C 1.991 176.697 174.700 0.010 0.000 1.040 142 T CA 2.388 64.496 62.100 0.014 0.000 1.156 142 T CB -0.323 68.545 68.868 0.001 0.000 0.863 142 T HN 0.630 nan 8.240 nan 0.000 0.430 143 T N 1.895 116.449 114.554 -0.000 0.000 2.635 143 T HA -0.102 4.292 4.350 0.074 0.000 0.267 143 T C 1.568 176.261 174.700 -0.011 0.000 1.040 143 T CA 1.149 63.245 62.100 -0.007 0.000 1.156 143 T CB -0.209 68.651 68.868 -0.013 0.000 0.863 143 T HN 0.392 nan 8.240 nan 0.000 0.430 144 E N 0.533 120.721 120.200 -0.021 0.000 2.419 144 E HA 0.369 4.763 4.350 0.074 0.000 0.190 144 E C 1.875 178.446 176.600 -0.048 0.000 1.040 144 E CA -0.009 56.365 56.400 -0.043 0.000 0.900 144 E CB 0.034 29.692 29.700 -0.071 0.000 1.054 144 E HN 0.455 nan 8.360 nan 0.000 0.462 145 A N 2.374 125.196 122.820 0.003 0.000 1.845 145 A HA -0.106 4.258 4.320 0.074 0.000 0.215 145 A C -0.293 177.323 177.584 0.053 0.000 1.195 145 A CA 1.150 53.221 52.037 0.057 0.000 0.616 145 A CB -1.379 17.673 19.000 0.086 0.000 0.832 145 A HN 0.138 nan 8.150 nan 0.000 0.443 146 P HA -0.092 nan 4.420 nan 0.000 0.219 146 P C 1.578 178.888 177.300 0.016 0.000 1.146 146 P CA 1.791 64.917 63.100 0.044 0.000 0.808 146 P CB -0.078 31.643 31.700 0.035 0.000 0.779 147 A N -0.648 122.162 122.820 -0.018 0.000 1.872 147 A HA -0.114 4.251 4.320 0.074 0.000 0.214 147 A C 2.181 179.726 177.584 -0.065 0.000 1.187 147 A CA 1.182 53.197 52.037 -0.038 0.000 0.614 147 A CB -1.556 17.414 19.000 -0.049 0.000 0.826 147 A HN 0.093 nan 8.150 nan 0.000 0.442 148 L N -0.266 120.857 121.223 -0.167 0.000 2.042 148 L HA -0.106 4.278 4.340 0.074 0.000 0.210 148 L C 2.077 178.826 176.870 -0.202 0.000 1.076 148 L CA 0.468 55.090 54.840 -0.364 0.000 0.749 148 L CB -0.855 40.509 42.059 -1.158 0.000 0.893 148 L HN 0.455 nan 8.230 nan 0.000 0.432 152 L N 1.298 122.352 121.223 -0.283 0.000 1.990 152 L HA -0.074 4.310 4.340 0.074 0.000 0.213 152 L C 2.159 178.930 176.870 -0.166 0.000 1.072 152 L CA 2.323 57.009 54.840 -0.257 0.000 0.755 152 L CB -1.105 40.956 42.059 0.004 0.000 0.889 152 L HN 0.504 nan 8.230 nan 0.000 0.432 153 L N -0.173 120.960 121.223 -0.150 0.000 2.043 153 L HA -0.160 4.224 4.340 0.074 0.000 0.212 153 L C 2.457 179.267 176.870 -0.101 0.000 1.075 153 L CA 2.241 57.063 54.840 -0.030 0.000 0.752 153 L CB -1.235 40.783 42.059 -0.068 0.000 0.891 153 L HN 0.342 nan 8.230 nan 0.000 0.432 154 A N -1.010 121.687 122.820 -0.205 0.000 1.929 154 A HA -0.132 4.232 4.320 0.074 0.000 0.216 154 A C 2.278 179.723 177.584 -0.233 0.000 1.176 154 A CA 1.056 52.959 52.037 -0.223 0.000 0.628 154 A CB -0.459 18.414 19.000 -0.212 0.000 0.816 154 A HN 0.382 nan 8.150 nan 0.000 0.444 155 R N 0.744 121.033 120.500 -0.352 0.000 2.120 155 R HA -0.106 4.278 4.340 0.074 0.000 0.234 155 R C 2.461 178.650 176.300 -0.186 0.000 1.123 155 R CA 1.694 57.586 56.100 -0.348 0.000 0.975 155 R CB -1.016 28.965 30.300 -0.532 0.000 0.866 155 R HN 0.741 nan 8.270 nan 0.000 0.446 156 S N 0.087 115.728 115.700 -0.098 0.000 2.436 156 S HA -0.043 4.471 4.470 0.074 0.000 0.228 156 S C 1.732 176.301 174.600 -0.051 0.000 1.014 156 S CA 0.340 58.500 58.200 -0.066 0.000 0.950 156 S CB 0.088 63.281 63.200 -0.011 0.000 0.784 156 S HN 0.130 nan 8.310 nan 0.000 0.504 157 Q N 1.405 121.180 119.800 -0.041 0.000 2.096 157 Q HA 0.144 4.529 4.340 0.074 0.000 0.197 157 Q C 2.416 178.419 176.000 0.005 0.000 0.964 157 Q CA 1.502 57.304 55.803 -0.001 0.000 0.838 157 Q CB -1.268 27.453 28.738 -0.028 0.000 0.906 157 Q HN 0.660 nan 8.270 nan 0.000 0.444 158 G N 1.161 109.945 108.800 -0.026 0.000 2.446 158 G HA2 -0.239 3.766 3.960 0.074 0.000 0.217 158 G HA3 -0.239 3.766 3.960 0.074 0.000 0.217 158 G C 1.580 176.528 174.900 0.080 0.000 1.168 158 G CA 1.521 46.630 45.100 0.016 0.000 0.771 158 G HN 0.452 nan 8.290 nan 0.000 0.551 159 A N 1.290 124.112 122.820 0.003 0.000 1.865 159 A HA 0.170 4.534 4.320 0.074 0.000 0.217 159 A C 2.871 180.503 177.584 0.080 0.000 1.191 159 A CA 2.687 54.712 52.037 -0.020 0.000 0.623 159 A CB -1.027 17.865 19.000 -0.181 0.000 0.826 159 A HN 0.934 nan 8.150 nan 0.000 0.444 160 A N -1.256 121.588 122.820 0.039 0.000 1.908 160 A HA -0.114 4.250 4.320 0.074 0.000 0.218 160 A C 2.316 179.951 177.584 0.085 0.000 1.181 160 A CA 2.420 54.493 52.037 0.059 0.000 0.627 160 A CB -1.331 17.699 19.000 0.050 0.000 0.818 160 A HN 0.453 nan 8.150 nan 0.000 0.445 161 T N 0.296 114.905 114.554 0.092 0.000 2.746 161 T HA -0.046 4.349 4.350 0.074 0.000 0.267 161 T C 1.795 176.557 174.700 0.103 0.000 1.039 161 T CA 1.396 63.542 62.100 0.078 0.000 1.142 161 T CB -0.281 68.629 68.868 0.070 0.000 0.866 161 T HN 0.354 nan 8.240 nan 0.000 0.444 162 L N 0.495 121.839 121.223 0.201 0.000 2.095 162 L HA 0.048 4.432 4.340 0.074 0.000 0.204 162 L C 3.109 180.166 176.870 0.312 0.000 1.080 162 L CA 1.009 56.017 54.840 0.280 0.000 0.759 162 L CB -0.846 41.291 42.059 0.129 0.000 0.914 162 L HN 0.238 nan 8.230 nan 0.000 0.439 163 A N -0.106 122.909 122.820 0.325 0.000 1.873 163 A HA -0.321 4.043 4.320 0.074 0.000 0.218 163 A C 2.259 179.871 177.584 0.047 0.000 1.193 163 A CA 2.160 54.340 52.037 0.238 0.000 0.629 163 A CB -0.750 18.363 19.000 0.187 0.000 0.826 163 A HN 0.471 nan 8.150 nan 0.000 0.447 164 Q N -0.789 118.983 119.800 -0.047 0.000 2.050 164 Q HA -0.180 4.204 4.340 0.074 0.000 0.202 164 Q C 2.394 178.057 176.000 -0.561 0.000 0.980 164 Q CA 1.974 57.594 55.803 -0.304 0.000 0.840 164 Q CB -0.258 28.388 28.738 -0.153 0.000 0.898 164 Q HN 0.612 nan 8.270 nan 0.000 0.424 165 S N -0.844 114.710 115.700 -0.243 0.000 2.382 165 S HA -0.089 4.425 4.470 0.074 0.000 0.228 165 S C 1.382 175.800 174.600 -0.304 0.000 1.027 165 S CA 0.963 59.000 58.200 -0.271 0.000 0.991 165 S CB -0.190 62.877 63.200 -0.223 0.000 0.823 165 S HN 0.450 nan 8.310 nan 0.000 0.469 166 F N 0.241 120.094 119.950 -0.162 0.000 2.754 166 F HA 0.291 4.853 4.527 0.059 0.000 0.297 166 F C 0.568 176.377 175.800 0.016 0.000 1.122 166 F CA 0.227 58.182 58.000 -0.074 0.000 1.400 166 F CB -0.229 38.701 39.000 -0.116 0.000 1.117 166 F HN 0.211 nan 8.300 nan 0.000 0.587 167 H N 0.497 119.642 119.070 0.124 0.000 2.591 167 H HA -0.205 4.405 4.556 0.090 0.000 0.325 167 H C -0.839 174.541 175.328 0.087 0.000 1.096 167 H CA 0.493 56.582 56.048 0.068 0.000 1.108 167 H CB -1.160 28.605 29.762 0.006 0.000 1.590 167 H HN 0.103 nan 8.280 nan 0.000 0.399 168 D N 0.648 121.147 120.400 0.165 0.000 2.421 168 D HA 0.115 4.799 4.640 0.074 0.000 0.254 168 D C 0.886 177.263 176.300 0.129 0.000 1.238 168 D CA -0.573 53.512 54.000 0.141 0.000 0.919 168 D CB 0.768 41.643 40.800 0.126 0.000 1.152 168 D HN 0.534 nan 8.370 nan 0.000 0.552 169 E N 1.643 121.899 120.200 0.093 0.000 2.265 169 E HA -0.073 4.321 4.350 0.074 0.000 0.196 169 E C 1.656 178.289 176.600 0.056 0.000 0.996 169 E CA 0.745 57.186 56.400 0.067 0.000 0.832 169 E CB 0.294 30.024 29.700 0.051 0.000 0.756 169 E HN 0.552 nan 8.360 nan 0.000 0.491 170 G N 1.134 109.976 108.800 0.070 0.000 2.403 170 G HA2 -0.235 3.769 3.960 0.074 0.000 0.216 170 G HA3 -0.235 3.769 3.960 0.074 0.000 0.216 170 G C 1.309 176.248 174.900 0.066 0.000 1.154 170 G CA 0.110 45.243 45.100 0.055 0.000 0.784 170 G HN 0.226 nan 8.290 nan 0.000 0.538 171 F N 0.827 120.748 119.950 -0.049 0.000 2.186 171 F HA 0.074 4.633 4.527 0.053 0.000 0.299 171 F C 2.190 177.958 175.800 -0.053 0.000 1.090 171 F CA 0.652 58.607 58.000 -0.075 0.000 1.307 171 F CB -0.162 38.760 39.000 -0.130 0.000 1.019 171 F HN 0.088 nan 8.300 nan 0.000 0.489 172 L N 0.610 121.798 121.223 -0.058 0.000 2.083 172 L HA -0.139 4.245 4.340 0.074 0.000 0.209 172 L C 2.525 179.301 176.870 -0.156 0.000 1.083 172 L CA 1.677 56.440 54.840 -0.128 0.000 0.752 172 L CB -0.749 41.301 42.059 -0.015 0.000 0.899 172 L HN 0.037 nan 8.230 nan 0.000 0.433 173 R N -1.028 119.416 120.500 -0.093 0.000 2.062 173 R HA -0.115 4.269 4.340 0.074 0.000 0.231 173 R C 2.452 178.692 176.300 -0.099 0.000 1.136 173 R CA 1.561 57.620 56.100 -0.067 0.000 0.948 173 R CB -0.508 29.780 30.300 -0.021 0.000 0.845 173 R HN 0.595 nan 8.270 nan 0.000 0.430 174 S N 0.735 116.359 115.700 -0.127 0.000 2.419 174 S HA -0.118 4.396 4.470 0.074 0.000 0.233 174 S C 1.653 176.137 174.600 -0.193 0.000 1.016 174 S CA 0.971 59.097 58.200 -0.123 0.000 0.974 174 S CB -0.066 63.079 63.200 -0.092 0.000 0.786 174 S HN 0.232 nan 8.310 nan 0.000 0.492 175 E N 0.930 120.926 120.200 -0.340 0.000 2.076 175 E HA 0.031 4.425 4.350 0.074 0.000 0.190 175 E C 2.342 178.813 176.600 -0.216 0.000 0.979 175 E CA 0.880 57.071 56.400 -0.349 0.000 0.807 175 E CB -0.553 28.821 29.700 -0.543 0.000 0.761 175 E HN 0.452 nan 8.360 nan 0.000 0.454 176 V N 1.789 121.591 119.914 -0.186 0.000 2.261 176 V HA -0.256 3.908 4.120 0.074 0.000 0.246 176 V C 2.483 178.509 176.094 -0.114 0.000 1.047 176 V CA 1.905 64.102 62.300 -0.172 0.000 1.015 176 V CB -0.846 30.912 31.823 -0.109 0.000 0.642 176 V HN 0.248 nan 8.190 nan 0.000 0.446 177 A N -0.410 122.418 122.820 0.014 0.000 1.917 177 A HA -0.236 4.129 4.320 0.074 0.000 0.219 177 A C 1.555 179.190 177.584 0.086 0.000 1.182 177 A CA 1.804 53.913 52.037 0.120 0.000 0.633 177 A CB -0.594 18.445 19.000 0.065 0.000 0.819 177 A HN 0.677 nan 8.150 nan 0.000 0.448 181 R N 0.630 121.268 120.500 0.230 0.000 2.057 181 R HA -0.049 4.335 4.340 0.074 0.000 0.224 181 R C 2.121 178.517 176.300 0.161 0.000 1.136 181 R CA 1.593 57.788 56.100 0.159 0.000 0.968 181 R CB 0.003 30.381 30.300 0.131 0.000 0.863 181 R HN 0.152 nan 8.270 nan 0.000 0.433 182 W N 1.444 122.776 121.300 0.054 0.000 2.301 182 W HA -0.326 4.387 4.660 0.089 0.000 0.325 182 W C 1.696 178.266 176.519 0.085 0.000 1.250 182 W CA 2.054 59.435 57.345 0.061 0.000 1.261 182 W CB -0.824 28.674 29.460 0.062 0.000 1.157 182 W HN 0.191 nan 8.180 nan 0.000 0.473 183 L N 1.398 122.614 121.223 -0.012 0.000 1.944 183 L HA -0.259 4.125 4.340 0.074 0.000 0.218 183 L C 2.047 178.780 176.870 -0.227 0.000 1.075 183 L CA 2.919 57.611 54.840 -0.246 0.000 0.767 183 L CB -1.481 40.674 42.059 0.160 0.000 0.890 183 L HN -0.089 nan 8.230 nan 0.000 0.434 184 D N -0.380 119.981 120.400 -0.064 0.000 2.265 184 D HA -0.172 4.512 4.640 0.074 0.000 0.208 184 D C 1.850 178.090 176.300 -0.101 0.000 0.977 184 D CA 1.177 55.141 54.000 -0.061 0.000 0.871 184 D CB -0.290 40.503 40.800 -0.011 0.000 0.925 184 D HN 0.568 nan 8.370 nan 0.000 0.485 185 N N -1.152 117.464 118.700 -0.140 0.000 2.446 185 N HA -0.025 4.759 4.740 0.074 0.000 0.179 185 N C 1.007 176.380 175.510 -0.229 0.000 1.054 185 N CA 0.598 53.563 53.050 -0.142 0.000 0.905 185 N CB 0.393 38.828 38.487 -0.086 0.000 0.973 185 N HN 0.099 nan 8.380 nan 0.000 0.448 186 T N 1.013 115.330 114.554 -0.396 0.000 3.031 186 T HA 0.181 4.575 4.350 0.074 0.000 0.254 186 T C 0.839 175.387 174.700 -0.254 0.000 1.060 186 T CA 0.205 62.039 62.100 -0.444 0.000 1.135 186 T CB 0.346 68.666 68.868 -0.913 0.000 0.896 186 T HN 0.039 nan 8.240 nan 0.000 0.472 187 L N 2.937 124.045 121.223 -0.191 0.000 2.290 187 L HA 0.377 4.761 4.340 0.074 0.000 0.284 187 L C -1.967 174.858 176.870 -0.074 0.000 1.078 187 L CA -2.102 52.684 54.840 -0.090 0.000 0.815 187 L CB -0.211 41.819 42.059 -0.047 0.000 1.162 187 L HN -0.009 nan 8.230 nan 0.000 0.435 191 T N 0.000 114.541 114.554 -0.021 0.000 3.816 191 T HA 0.000 4.394 4.350 0.074 0.000 0.228 191 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 191 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658