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 3cae_1_D DATA FIRST_RESID 17 DATA SEQUENCE MGLEDKVSKQ LESKGIKFEY EEWKVPYSNN QQNYSSHTYT PDFLLPNGIF DATA SEQUENCE VETKGLWESD DRKKHLLIRE QHPELDIRIV FSSSRTKLYK GSPTSYGEFC DATA SEQUENCE EKHGIKFADK LIPAEWIKEP KKEVPFDRLK RK 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.311 176.300 0.019 0.000 1.140 17 M CA 0.000 55.321 55.300 0.035 0.000 0.988 17 M CB 0.000 32.622 32.600 0.036 0.000 1.302 18 G N 0.383 109.189 108.800 0.012 0.000 2.422 18 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.218 18 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.218 18 G C 1.063 175.964 174.900 0.001 0.000 1.140 18 G CA 1.111 46.213 45.100 0.003 0.000 0.775 18 G HN 0.418 nan 8.290 nan 0.000 0.545 19 L N 0.335 121.562 121.223 0.007 0.000 2.044 19 L HA 0.154 4.494 4.340 -0.001 0.000 0.205 19 L C 2.586 179.460 176.870 0.006 0.000 1.075 19 L CA 2.015 56.857 54.840 0.004 0.000 0.747 19 L CB -0.516 41.548 42.059 0.009 0.000 0.903 19 L HN 0.314 nan 8.230 nan 0.000 0.435 20 E N -0.672 119.544 120.200 0.027 0.000 2.038 20 E HA -0.296 4.054 4.350 -0.001 0.000 0.195 20 E C 1.836 178.435 176.600 -0.003 0.000 1.000 20 E CA 1.519 57.950 56.400 0.050 0.000 0.803 20 E CB -0.132 29.634 29.700 0.110 0.000 0.750 20 E HN 0.590 nan 8.360 nan 0.000 0.448 21 D N 0.517 120.905 120.400 -0.019 0.000 2.103 21 D HA -0.205 4.434 4.640 -0.001 0.000 0.190 21 D C 1.672 177.946 176.300 -0.044 0.000 0.997 21 D CA 1.631 55.605 54.000 -0.044 0.000 0.833 21 D CB 0.016 40.797 40.800 -0.031 0.000 0.961 21 D HN 0.028 nan 8.370 nan 0.000 0.447 22 K N -0.169 120.212 120.400 -0.032 0.000 2.044 22 K HA -0.127 4.192 4.320 -0.001 0.000 0.210 22 K C 2.321 178.889 176.600 -0.054 0.000 1.049 22 K CA 1.400 57.667 56.287 -0.034 0.000 0.927 22 K CB -0.408 32.078 32.500 -0.024 0.000 0.713 22 K HN 0.089 nan 8.250 nan 0.000 0.443 23 V N 1.923 121.800 119.914 -0.061 0.000 2.324 23 V HA -0.294 3.826 4.120 -0.001 0.000 0.250 23 V C 2.453 178.440 176.094 -0.179 0.000 1.060 23 V CA 2.345 64.587 62.300 -0.096 0.000 1.042 23 V CB -0.659 31.118 31.823 -0.077 0.000 0.650 23 V HN 0.427 nan 8.190 nan 0.000 0.450 24 S N -0.290 115.293 115.700 -0.196 0.000 2.371 24 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 24 S C 1.886 176.396 174.600 -0.149 0.000 1.029 24 S CA 1.088 59.097 58.200 -0.319 0.000 0.978 24 S CB -0.371 62.737 63.200 -0.153 0.000 0.833 24 S HN 0.586 nan 8.310 nan 0.000 0.466 25 K N 1.399 121.757 120.400 -0.071 0.000 2.020 25 K HA -0.218 4.101 4.320 -0.001 0.000 0.212 25 K C 2.596 179.179 176.600 -0.029 0.000 1.050 25 K CA 1.720 57.992 56.287 -0.025 0.000 0.929 25 K CB -0.362 32.124 32.500 -0.023 0.000 0.714 25 K HN 0.527 nan 8.250 nan 0.000 0.443 26 Q N 1.322 121.091 119.800 -0.052 0.000 2.135 26 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 26 Q C 2.085 178.056 176.000 -0.049 0.000 0.981 26 Q CA 1.303 57.080 55.803 -0.044 0.000 0.856 26 Q CB -0.099 28.609 28.738 -0.050 0.000 0.902 26 Q HN 0.363 nan 8.270 nan 0.000 0.425 27 L N 0.418 121.577 121.223 -0.108 0.000 2.046 27 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 27 L C 2.410 179.301 176.870 0.035 0.000 1.077 27 L CA 1.496 56.267 54.840 -0.115 0.000 0.747 27 L CB -0.273 41.524 42.059 -0.437 0.000 0.896 27 L HN 0.278 nan 8.230 nan 0.000 0.432 28 E N -0.215 120.030 120.200 0.075 0.000 2.028 28 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 28 E C 2.274 178.918 176.600 0.072 0.000 0.988 28 E CA 1.612 58.091 56.400 0.133 0.000 0.799 28 E CB -0.073 29.706 29.700 0.132 0.000 0.755 28 E HN 0.496 nan 8.360 nan 0.000 0.447 29 S N 1.485 117.208 115.700 0.039 0.000 2.374 29 S HA -0.209 4.260 4.470 -0.001 0.000 0.227 29 S C 1.739 176.355 174.600 0.027 0.000 1.037 29 S CA 1.226 59.441 58.200 0.026 0.000 1.024 29 S CB -0.309 62.898 63.200 0.012 0.000 0.861 29 S HN 0.132 nan 8.310 nan 0.000 0.456 30 K N 1.048 121.465 120.400 0.027 0.000 2.432 30 K HA 0.194 4.513 4.320 -0.001 0.000 0.196 30 K C 1.103 177.728 176.600 0.041 0.000 1.038 30 K CA 0.379 56.682 56.287 0.027 0.000 0.986 30 K CB -0.417 32.094 32.500 0.018 0.000 0.782 30 K HN 0.574 nan 8.250 nan 0.000 0.485 31 G N 2.129 110.965 108.800 0.060 0.000 2.256 31 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.272 31 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.272 31 G C -0.154 174.801 174.900 0.092 0.000 1.076 31 G CA -0.370 44.773 45.100 0.072 0.000 0.882 31 G HN 0.107 nan 8.290 nan 0.000 0.497 32 I N 0.099 120.750 120.570 0.134 0.000 2.352 32 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 32 I C 0.883 177.151 176.117 0.252 0.000 1.036 32 I CA -0.862 60.536 61.300 0.164 0.000 1.336 32 I CB 1.324 39.417 38.000 0.155 0.000 1.407 32 I HN 0.199 nan 8.210 nan 0.000 0.497 33 K N 7.962 128.457 120.400 0.159 0.000 2.127 33 K HA 0.212 4.532 4.320 -0.001 0.000 0.261 33 K C -0.405 176.280 176.600 0.142 0.000 1.129 33 K CA -0.235 56.111 56.287 0.099 0.000 0.993 33 K CB -0.112 32.414 32.500 0.044 0.000 1.410 33 K HN 0.445 nan 8.250 nan 0.000 0.380 34 F N 0.051 120.037 119.950 0.061 0.000 2.461 34 F HA 0.517 5.044 4.527 -0.000 0.000 0.332 34 F C -0.373 175.490 175.800 0.106 0.000 1.073 34 F CA -1.013 57.035 58.000 0.082 0.000 1.017 34 F CB 0.861 39.911 39.000 0.085 0.000 1.301 34 F HN 0.143 nan 8.300 nan 0.000 0.492 35 E N 0.812 121.149 120.200 0.228 0.000 2.165 35 E HA 0.145 4.494 4.350 -0.001 0.000 0.266 35 E C -2.016 174.774 176.600 0.317 0.000 0.889 35 E CA -0.809 55.671 56.400 0.132 0.000 0.756 35 E CB 1.988 31.811 29.700 0.205 0.000 1.131 35 E HN 0.665 nan 8.360 nan 0.000 0.411 36 Y N 2.425 122.793 120.300 0.113 0.000 2.327 36 Y HA 0.043 4.593 4.550 -0.001 0.000 0.336 36 Y C 0.458 176.424 175.900 0.110 0.000 1.035 36 Y CA -0.434 57.797 58.100 0.217 0.000 1.165 36 Y CB 0.534 39.132 38.460 0.229 0.000 1.181 36 Y HN 0.623 nan 8.280 nan 0.000 0.494 37 E N 3.322 123.163 120.200 -0.598 0.000 2.162 37 E HA -0.342 4.007 4.350 -0.001 0.000 0.209 37 E C 0.566 177.056 176.600 -0.183 0.000 1.328 37 E CA 0.902 57.049 56.400 -0.423 0.000 0.712 37 E CB -0.280 29.050 29.700 -0.616 0.000 1.107 37 E HN 0.666 nan 8.360 nan 0.000 0.347 38 E N -0.613 119.527 120.200 -0.100 0.000 2.452 38 E HA 0.042 4.392 4.350 -0.001 0.000 0.197 38 E C -0.566 175.769 176.600 -0.442 0.000 1.022 38 E CA 0.647 56.898 56.400 -0.249 0.000 0.890 38 E CB 0.429 29.991 29.700 -0.229 0.000 0.918 38 E HN 0.353 nan 8.360 nan 0.000 0.496 39 W N 0.621 121.901 121.300 -0.034 0.000 2.998 39 W HA 0.473 5.133 4.660 -0.001 0.000 0.335 39 W C -0.544 175.963 176.519 -0.019 0.000 1.110 39 W CA -0.936 56.398 57.345 -0.019 0.000 1.230 39 W CB 1.416 30.871 29.460 -0.008 0.000 1.405 39 W HN -0.395 nan 8.180 nan 0.000 0.493 40 K N 1.724 122.281 120.400 0.262 0.000 2.164 40 K HA 0.640 4.959 4.320 -0.001 0.000 0.258 40 K C -0.967 175.731 176.600 0.164 0.000 0.951 40 K CA -1.064 55.317 56.287 0.155 0.000 0.844 40 K CB 2.247 34.799 32.500 0.087 0.000 1.099 40 K HN 0.174 nan 8.250 nan 0.000 0.435 41 V N 4.404 124.401 119.914 0.139 0.000 2.333 41 V HA 0.193 4.313 4.120 -0.001 0.000 0.274 41 V C -2.179 174.002 176.094 0.145 0.000 1.028 41 V CA -1.794 60.585 62.300 0.132 0.000 0.851 41 V CB 0.689 32.587 31.823 0.125 0.000 1.000 41 V HN 0.658 nan 8.190 nan 0.000 0.456 42 P HA 0.388 nan 4.420 nan 0.000 0.276 42 P C -1.160 176.186 177.300 0.077 0.000 1.253 42 P CA 0.014 63.127 63.100 0.020 0.000 0.766 42 P CB 0.133 31.839 31.700 0.010 0.000 0.845 43 Y N -0.530 119.775 120.300 0.008 0.000 2.638 43 Y HA 0.775 5.325 4.550 -0.000 0.000 0.339 43 Y C -0.886 175.015 175.900 0.001 0.000 1.084 43 Y CA -1.539 56.562 58.100 0.002 0.000 1.068 43 Y CB 1.036 39.497 38.460 0.001 0.000 1.294 43 Y HN 0.305 nan 8.280 nan 0.000 0.480 44 S N 2.173 117.981 115.700 0.180 0.000 2.707 44 S HA 0.370 4.840 4.470 -0.001 0.000 0.312 44 S C -1.359 173.361 174.600 0.201 0.000 1.116 44 S CA -0.827 57.404 58.200 0.052 0.000 1.078 44 S CB 1.040 64.248 63.200 0.014 0.000 0.997 44 S HN 0.850 nan 8.310 nan 0.000 0.477 45 N N 3.021 121.844 118.700 0.205 0.000 2.498 45 N HA 0.209 4.949 4.740 -0.001 0.000 0.287 45 N C -0.939 174.623 175.510 0.086 0.000 1.097 45 N CA -0.233 52.941 53.050 0.207 0.000 0.973 45 N CB 1.079 39.730 38.487 0.275 0.000 1.153 45 N HN 0.896 nan 8.380 nan 0.000 0.472 46 N N 1.980 120.716 118.700 0.060 0.000 2.372 46 N HA 0.190 4.930 4.740 -0.001 0.000 0.291 46 N C -1.021 174.501 175.510 0.019 0.000 1.024 46 N CA -0.311 52.754 53.050 0.026 0.000 0.873 46 N CB 1.456 39.949 38.487 0.010 0.000 1.206 46 N HN 0.404 nan 8.380 nan 0.000 0.486 47 Q N 0.896 120.701 119.800 0.009 0.000 2.199 47 Q HA 0.387 4.726 4.340 -0.001 0.000 0.232 47 Q C -0.567 175.426 176.000 -0.012 0.000 0.969 47 Q CA -0.292 55.517 55.803 0.011 0.000 0.925 47 Q CB 1.053 29.799 28.738 0.013 0.000 1.198 47 Q HN 0.593 nan 8.270 nan 0.000 0.494 48 Q N 0.302 120.101 119.800 -0.002 0.000 2.340 48 Q HA 0.479 4.819 4.340 -0.001 0.000 0.268 48 Q C -1.170 174.795 176.000 -0.057 0.000 1.031 48 Q CA -0.371 55.392 55.803 -0.068 0.000 0.804 48 Q CB 1.548 30.265 28.738 -0.035 0.000 1.286 48 Q HN 0.581 nan 8.270 nan 0.000 0.448 49 N N 1.327 119.910 118.700 -0.194 0.000 2.335 49 N HA 0.485 5.225 4.740 -0.001 0.000 0.304 49 N C -1.679 173.643 175.510 -0.313 0.000 1.135 49 N CA -0.525 52.465 53.050 -0.099 0.000 0.817 49 N CB 1.426 39.873 38.487 -0.066 0.000 1.294 49 N HN 0.343 nan 8.380 nan 0.000 0.497 50 Y N -0.040 120.220 120.300 -0.066 0.000 2.462 50 Y HA 0.359 4.909 4.550 -0.001 0.000 0.346 50 Y C -0.195 175.627 175.900 -0.129 0.000 0.976 50 Y CA -0.695 57.346 58.100 -0.098 0.000 1.044 50 Y CB 2.018 40.430 38.460 -0.080 0.000 1.230 50 Y HN 0.333 nan 8.280 nan 0.000 0.455 51 S N 1.059 116.698 115.700 -0.101 0.000 2.451 51 S HA 0.326 4.796 4.470 -0.001 0.000 0.301 51 S C -0.653 173.830 174.600 -0.194 0.000 1.116 51 S CA -1.085 56.971 58.200 -0.239 0.000 1.093 51 S CB 0.849 63.658 63.200 -0.650 0.000 1.017 51 S HN 0.601 nan 8.310 nan 0.000 0.482 52 S N 2.930 118.606 115.700 -0.040 0.000 2.498 52 S HA 0.279 4.749 4.470 -0.001 0.000 0.314 52 S C -0.324 174.363 174.600 0.146 0.000 1.141 52 S CA -0.472 57.752 58.200 0.039 0.000 1.087 52 S CB -0.467 62.763 63.200 0.051 0.000 1.178 52 S HN 0.752 nan 8.310 nan 0.000 0.533 53 H N 1.344 120.443 119.070 0.048 0.000 2.615 53 H HA 0.706 5.261 4.556 -0.001 0.000 0.346 53 H C 0.250 175.608 175.328 0.050 0.000 1.200 53 H CA -1.002 55.072 56.048 0.043 0.000 1.264 53 H CB 1.848 31.634 29.762 0.039 0.000 1.699 53 H HN 0.703 nan 8.280 nan 0.000 0.567 54 T N -0.941 113.713 114.554 0.167 0.000 2.916 54 T HA 0.287 4.637 4.350 -0.001 0.000 0.298 54 T C -1.396 173.380 174.700 0.128 0.000 1.031 54 T CA -0.809 61.358 62.100 0.110 0.000 0.993 54 T CB 1.491 70.392 68.868 0.056 0.000 1.045 54 T HN 0.421 nan 8.240 nan 0.000 0.454 55 Y N 1.314 121.580 120.300 -0.056 0.000 2.602 55 Y HA 0.727 5.277 4.550 -0.000 0.000 0.330 55 Y C -0.448 175.381 175.900 -0.118 0.000 1.114 55 Y CA -0.976 57.068 58.100 -0.093 0.000 1.182 55 Y CB 2.361 40.742 38.460 -0.131 0.000 1.305 55 Y HN 0.877 nan 8.280 nan 0.000 0.502 56 T N 5.201 119.241 114.554 -0.857 0.000 3.313 56 T HA 0.293 4.643 4.350 -0.001 0.000 0.333 56 T C -2.812 171.428 174.700 -0.767 0.000 0.904 56 T CA -0.925 60.804 62.100 -0.619 0.000 1.079 56 T CB 1.077 69.742 68.868 -0.338 0.000 1.017 56 T HN 0.355 nan 8.240 nan 0.000 0.471 57 P HA 0.123 nan 4.420 nan 0.000 0.270 57 P C 0.628 177.799 177.300 -0.214 0.000 1.221 57 P CA -0.120 62.801 63.100 -0.299 0.000 0.788 57 P CB 0.766 32.458 31.700 -0.014 0.000 0.904 58 D N -0.167 120.120 120.400 -0.190 0.000 2.106 58 D HA 0.032 4.672 4.640 -0.001 0.000 0.203 58 D C 0.371 176.329 176.300 -0.570 0.000 0.977 58 D CA 1.471 55.206 54.000 -0.442 0.000 0.844 58 D CB -0.018 40.464 40.800 -0.531 0.000 1.002 58 D HN 0.283 nan 8.370 nan 0.000 0.461 59 F N -0.251 119.747 119.950 0.081 0.000 2.561 59 F HA 0.401 4.928 4.527 -0.001 0.000 0.321 59 F C -0.221 175.623 175.800 0.073 0.000 1.065 59 F CA -1.201 56.842 58.000 0.070 0.000 0.934 59 F CB 1.835 40.865 39.000 0.051 0.000 1.215 59 F HN -0.299 nan 8.300 nan 0.000 0.471 60 L N 4.287 125.627 121.223 0.196 0.000 2.366 60 L HA 0.498 4.838 4.340 -0.001 0.000 0.266 60 L C -0.955 175.879 176.870 -0.059 0.000 1.010 60 L CA -0.476 54.315 54.840 -0.083 0.000 0.879 60 L CB 0.301 42.290 42.059 -0.117 0.000 1.228 60 L HN 0.494 nan 8.230 nan 0.000 0.439 61 L N 6.213 127.392 121.223 -0.074 0.000 2.467 61 L HA 0.198 4.538 4.340 -0.001 0.000 0.270 61 L C -1.003 175.828 176.870 -0.064 0.000 1.205 61 L CA -1.298 53.519 54.840 -0.040 0.000 0.828 61 L CB 0.105 42.157 42.059 -0.011 0.000 1.101 61 L HN 0.419 nan 8.230 nan 0.000 0.479 62 P HA -0.172 nan 4.420 nan 0.000 0.216 62 P C 0.669 177.956 177.300 -0.021 0.000 1.150 62 P CA 1.275 64.366 63.100 -0.015 0.000 0.843 62 P CB -0.035 31.661 31.700 -0.007 0.000 0.787 63 N N -1.783 116.899 118.700 -0.030 0.000 2.449 63 N HA 0.075 4.815 4.740 -0.001 0.000 0.191 63 N C 1.267 176.739 175.510 -0.064 0.000 1.161 63 N CA 1.006 54.037 53.050 -0.031 0.000 0.863 63 N CB -0.694 37.782 38.487 -0.018 0.000 0.980 63 N HN 0.235 nan 8.380 nan 0.000 0.458 64 G N 0.287 109.016 108.800 -0.118 0.000 2.475 64 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.209 64 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.209 64 G C 0.033 174.745 174.900 -0.314 0.000 1.127 64 G CA -0.101 44.877 45.100 -0.202 0.000 0.681 64 G HN 0.337 nan 8.290 nan 0.000 0.517 65 I N 1.749 122.213 120.570 -0.177 0.000 3.076 65 I HA 0.056 4.226 4.170 -0.001 0.000 0.321 65 I C 0.107 176.122 176.117 -0.170 0.000 1.216 65 I CA 0.832 62.054 61.300 -0.132 0.000 1.460 65 I CB 0.026 37.960 38.000 -0.111 0.000 1.313 65 I HN 0.115 nan 8.210 nan 0.000 0.546 66 F N 5.762 125.706 119.950 -0.011 0.000 2.388 66 F HA 0.371 4.898 4.527 -0.001 0.000 0.358 66 F C 0.037 175.879 175.800 0.069 0.000 1.122 66 F CA -0.664 57.356 58.000 0.034 0.000 1.056 66 F CB 1.338 40.344 39.000 0.010 0.000 1.155 66 F HN 0.033 nan 8.300 nan 0.000 0.461 67 V N 2.493 122.592 119.914 0.307 0.000 2.398 67 V HA 0.427 4.547 4.120 -0.001 0.000 0.286 67 V C -0.420 175.849 176.094 0.291 0.000 1.026 67 V CA -0.807 61.681 62.300 0.312 0.000 0.868 67 V CB 1.398 33.446 31.823 0.376 0.000 0.982 67 V HN 0.636 nan 8.190 nan 0.000 0.443 68 E N 3.453 123.772 120.200 0.198 0.000 2.158 68 E HA 0.542 4.892 4.350 -0.001 0.000 0.271 68 E C -0.095 176.514 176.600 0.015 0.000 0.911 68 E CA -0.371 56.090 56.400 0.101 0.000 0.767 68 E CB 1.538 31.341 29.700 0.172 0.000 1.120 68 E HN 0.864 nan 8.360 nan 0.000 0.405 69 T N 2.016 116.582 114.554 0.020 0.000 2.889 69 T HA 0.598 4.948 4.350 -0.001 0.000 0.291 69 T C -0.210 174.431 174.700 -0.098 0.000 0.995 69 T CA -0.894 61.196 62.100 -0.016 0.000 1.092 69 T CB 1.190 70.119 68.868 0.102 0.000 0.954 69 T HN 0.303 nan 8.240 nan 0.000 0.506 70 K N 0.912 121.211 120.400 -0.169 0.000 2.565 70 K HA 0.599 4.919 4.320 -0.001 0.000 0.249 70 K C 0.567 177.229 176.600 0.104 0.000 0.958 70 K CA -0.378 55.845 56.287 -0.107 0.000 0.806 70 K CB 1.353 33.604 32.500 -0.414 0.000 1.194 70 K HN 0.743 nan 8.250 nan 0.000 0.434 71 G N 2.501 111.390 108.800 0.149 0.000 2.535 71 G HA2 0.061 4.021 3.960 -0.001 0.000 0.210 71 G HA3 0.061 4.021 3.960 -0.001 0.000 0.210 71 G C -0.686 174.405 174.900 0.317 0.000 1.593 71 G CA -0.091 45.130 45.100 0.202 0.000 0.948 71 G HN 0.454 nan 8.290 nan 0.000 0.476 72 L N 0.523 121.908 121.223 0.270 0.000 2.315 72 L HA 0.429 4.769 4.340 -0.001 0.000 0.283 72 L C -1.170 175.916 176.870 0.361 0.000 1.089 72 L CA -1.313 53.731 54.840 0.340 0.000 0.833 72 L CB 0.673 42.862 42.059 0.217 0.000 1.170 72 L HN 0.340 nan 8.230 nan 0.000 0.442 73 W N 6.789 128.140 121.300 0.085 0.000 2.292 73 W HA 0.325 4.985 4.660 -0.001 0.000 0.352 73 W C 0.053 176.384 176.519 -0.313 0.000 0.962 73 W CA -0.855 56.299 57.345 -0.317 0.000 1.496 73 W CB 0.004 28.909 29.460 -0.925 0.000 1.381 73 W HN 0.520 nan 8.180 nan 0.000 0.363 74 E N 1.566 121.717 120.200 -0.081 0.000 2.415 74 E HA -0.107 4.243 4.350 -0.001 0.000 0.262 74 E C 1.286 177.624 176.600 -0.436 0.000 1.038 74 E CA 0.157 56.456 56.400 -0.168 0.000 0.921 74 E CB 1.135 30.797 29.700 -0.064 0.000 0.950 74 E HN 0.367 nan 8.360 nan 0.000 0.438 75 S N 2.022 117.514 115.700 -0.347 0.000 2.442 75 S HA -0.147 4.323 4.470 -0.001 0.000 0.236 75 S C 0.918 175.321 174.600 -0.330 0.000 1.007 75 S CA 1.304 59.252 58.200 -0.419 0.000 0.965 75 S CB 0.048 63.115 63.200 -0.220 0.000 0.773 75 S HN 0.381 nan 8.310 nan 0.000 0.504 76 D N 1.394 121.662 120.400 -0.220 0.000 2.077 76 D HA -0.139 4.501 4.640 -0.001 0.000 0.193 76 D C 1.612 177.823 176.300 -0.148 0.000 0.989 76 D CA 1.170 55.089 54.000 -0.135 0.000 0.831 76 D CB -0.928 39.827 40.800 -0.074 0.000 0.979 76 D HN 0.359 nan 8.370 nan 0.000 0.449 77 D N 0.600 120.911 120.400 -0.148 0.000 2.190 77 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 77 D C 2.110 178.333 176.300 -0.128 0.000 0.992 77 D CA 0.544 54.520 54.000 -0.040 0.000 0.854 77 D CB 0.021 40.891 40.800 0.116 0.000 0.936 77 D HN 0.146 nan 8.370 nan 0.000 0.462 78 R N 0.293 120.427 120.500 -0.610 0.000 2.105 78 R HA -0.102 4.238 4.340 -0.001 0.000 0.239 78 R C 2.320 178.528 176.300 -0.154 0.000 1.135 78 R CA 0.923 56.556 56.100 -0.777 0.000 0.967 78 R CB -0.079 29.421 30.300 -1.334 0.000 0.861 78 R HN 0.258 nan 8.270 nan 0.000 0.442 79 K N 0.928 121.249 120.400 -0.131 0.000 2.025 79 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 79 K C 2.101 178.679 176.600 -0.037 0.000 1.049 79 K CA 1.283 57.534 56.287 -0.059 0.000 0.933 79 K CB -0.094 32.369 32.500 -0.062 0.000 0.714 79 K HN 0.124 nan 8.250 nan 0.000 0.438 80 K N 0.277 120.649 120.400 -0.046 0.000 2.020 80 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 80 K C 2.117 178.630 176.600 -0.145 0.000 1.050 80 K CA 1.877 58.101 56.287 -0.104 0.000 0.929 80 K CB -0.356 32.042 32.500 -0.170 0.000 0.714 80 K HN 0.228 nan 8.250 nan 0.000 0.443 81 H N 0.633 119.626 119.070 -0.129 0.000 2.390 81 H HA -0.102 4.454 4.556 -0.001 0.000 0.298 81 H C 1.957 177.277 175.328 -0.013 0.000 1.106 81 H CA 1.489 57.510 56.048 -0.046 0.000 1.297 81 H CB -0.230 29.650 29.762 0.196 0.000 1.375 81 H HN 0.077 nan 8.280 nan 0.000 0.509 82 L N -0.386 120.886 121.223 0.082 0.000 2.017 82 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 82 L C 2.248 179.114 176.870 -0.006 0.000 1.073 82 L CA 1.040 55.880 54.840 -0.000 0.000 0.745 82 L CB -0.549 41.455 42.059 -0.091 0.000 0.894 82 L HN 0.256 nan 8.230 nan 0.000 0.432 83 L N -0.224 120.984 121.223 -0.025 0.000 1.970 83 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 83 L C 2.575 179.429 176.870 -0.027 0.000 1.071 83 L CA 1.606 56.432 54.840 -0.024 0.000 0.751 83 L CB -0.633 41.411 42.059 -0.025 0.000 0.889 83 L HN 0.232 nan 8.230 nan 0.000 0.432 84 I N -0.544 119.994 120.570 -0.054 0.000 2.208 84 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 84 I C 2.844 178.971 176.117 0.016 0.000 1.097 84 I CA 1.277 62.562 61.300 -0.025 0.000 1.363 84 I CB -0.450 37.462 38.000 -0.145 0.000 1.051 84 I HN 0.266 nan 8.210 nan 0.000 0.413 85 R N 0.825 121.335 120.500 0.016 0.000 2.097 85 R HA -0.233 4.106 4.340 -0.001 0.000 0.236 85 R C 2.255 178.572 176.300 0.029 0.000 1.135 85 R CA 2.117 58.244 56.100 0.046 0.000 0.934 85 R CB -0.404 29.938 30.300 0.069 0.000 0.846 85 R HN 0.464 nan 8.270 nan 0.000 0.431 86 E N 0.499 120.704 120.200 0.010 0.000 2.007 86 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 86 E C 2.163 178.729 176.600 -0.057 0.000 0.999 86 E CA 1.320 57.712 56.400 -0.013 0.000 0.811 86 E CB -0.105 29.588 29.700 -0.011 0.000 0.762 86 E HN 0.352 nan 8.360 nan 0.000 0.450 87 Q N -0.407 119.336 119.800 -0.096 0.000 2.297 87 Q HA -0.115 4.224 4.340 -0.001 0.000 0.208 87 Q C 0.303 176.029 176.000 -0.456 0.000 0.981 87 Q CA 0.837 56.489 55.803 -0.252 0.000 0.876 87 Q CB 0.156 28.742 28.738 -0.254 0.000 0.921 87 Q HN 0.349 nan 8.270 nan 0.000 0.446 88 H N -1.101 117.950 119.070 -0.032 0.000 2.511 88 H HA 0.141 4.696 4.556 -0.000 0.000 0.228 88 H C -1.902 173.412 175.328 -0.023 0.000 1.424 88 H CA -1.630 54.397 56.048 -0.035 0.000 1.321 88 H CB 1.009 30.736 29.762 -0.058 0.000 1.720 88 H HN 0.151 nan 8.280 nan 0.000 0.512 89 P HA -0.125 nan 4.420 nan 0.000 0.228 89 P C 1.167 178.497 177.300 0.050 0.000 1.151 89 P CA 0.848 63.974 63.100 0.044 0.000 0.770 89 P CB 0.385 32.097 31.700 0.020 0.000 0.786 90 E N -0.018 120.221 120.200 0.066 0.000 2.481 90 E HA -0.002 4.348 4.350 -0.001 0.000 0.195 90 E C 0.444 177.076 176.600 0.053 0.000 1.047 90 E CA 0.196 56.627 56.400 0.052 0.000 0.867 90 E CB -0.299 29.434 29.700 0.056 0.000 0.858 90 E HN 0.331 nan 8.360 nan 0.000 0.513 91 L N 1.328 122.591 121.223 0.066 0.000 2.331 91 L HA 0.372 4.711 4.340 -0.001 0.000 0.275 91 L C -0.191 176.738 176.870 0.099 0.000 1.022 91 L CA -0.913 53.978 54.840 0.085 0.000 0.812 91 L CB 1.692 43.750 42.059 -0.001 0.000 1.257 91 L HN -0.136 nan 8.230 nan 0.000 0.435 92 D N 3.501 123.999 120.400 0.164 0.000 2.392 92 D HA 0.462 5.102 4.640 -0.001 0.000 0.228 92 D C -0.924 175.488 176.300 0.186 0.000 1.074 92 D CA -0.189 53.872 54.000 0.102 0.000 0.838 92 D CB 1.088 41.898 40.800 0.016 0.000 1.067 92 D HN 0.271 nan 8.370 nan 0.000 0.511 93 I N 4.133 124.776 120.570 0.120 0.000 2.439 93 I HA 0.370 4.540 4.170 -0.001 0.000 0.285 93 I C 0.461 176.646 176.117 0.112 0.000 1.021 93 I CA -0.691 60.706 61.300 0.161 0.000 1.091 93 I CB 1.579 39.655 38.000 0.127 0.000 1.242 93 I HN 0.034 nan 8.210 nan 0.000 0.439 94 R N 5.874 126.409 120.500 0.059 0.000 2.856 94 R HA 0.803 5.143 4.340 -0.001 0.000 0.258 94 R C -0.924 175.440 176.300 0.106 0.000 1.066 94 R CA -1.024 55.070 56.100 -0.011 0.000 1.045 94 R CB 2.426 32.458 30.300 -0.447 0.000 1.178 94 R HN 0.465 nan 8.270 nan 0.000 0.499 95 I N 0.709 121.337 120.570 0.097 0.000 2.608 95 I HA 0.392 4.562 4.170 -0.001 0.000 0.295 95 I C -0.849 175.181 176.117 -0.146 0.000 1.049 95 I CA -1.132 60.051 61.300 -0.195 0.000 1.063 95 I CB 2.410 39.963 38.000 -0.745 0.000 1.248 95 I HN 0.145 nan 8.210 nan 0.000 0.424 96 V N 5.782 125.516 119.914 -0.299 0.000 2.443 96 V HA 0.455 4.575 4.120 -0.001 0.000 0.293 96 V C -0.635 175.293 176.094 -0.277 0.000 1.021 96 V CA -0.457 61.775 62.300 -0.112 0.000 0.848 96 V CB 1.349 33.194 31.823 0.037 0.000 0.998 96 V HN 0.398 nan 8.190 nan 0.000 0.424 97 F N 1.481 121.462 119.950 0.053 0.000 2.509 97 F HA 0.456 4.983 4.527 -0.001 0.000 0.334 97 F C 1.618 177.448 175.800 0.051 0.000 1.060 97 F CA -0.793 57.229 58.000 0.036 0.000 0.997 97 F CB 1.304 40.340 39.000 0.061 0.000 1.271 97 F HN 0.338 nan 8.300 nan 0.000 0.488 98 S N -0.664 115.198 115.700 0.271 0.000 2.522 98 S HA 0.034 4.504 4.470 -0.001 0.000 0.227 98 S C 0.257 174.932 174.600 0.125 0.000 0.986 98 S CA 0.676 58.969 58.200 0.154 0.000 0.929 98 S CB -0.131 63.142 63.200 0.123 0.000 0.769 98 S HN 0.500 nan 8.310 nan 0.000 0.529 99 S N 0.435 116.231 115.700 0.160 0.000 2.511 99 S HA 0.186 4.655 4.470 -0.001 0.000 0.283 99 S C 0.277 174.815 174.600 -0.105 0.000 1.078 99 S CA -0.354 57.861 58.200 0.024 0.000 0.994 99 S CB 0.789 63.954 63.200 -0.059 0.000 1.171 99 S HN 0.165 nan 8.310 nan 0.000 0.444 100 S N 4.468 120.094 115.700 -0.125 0.000 2.650 100 S HA 0.208 4.678 4.470 -0.001 0.000 0.219 100 S C 1.436 175.813 174.600 -0.371 0.000 0.960 100 S CA -0.167 57.775 58.200 -0.430 0.000 0.925 100 S CB -0.047 63.056 63.200 -0.161 0.000 0.775 100 S HN 0.598 nan 8.310 nan 0.000 0.525 101 R N 1.127 121.462 120.500 -0.275 0.000 2.156 101 R HA 0.165 4.504 4.340 -0.001 0.000 0.207 101 R C 0.242 176.330 176.300 -0.353 0.000 1.040 101 R CA 0.491 56.446 56.100 -0.241 0.000 1.013 101 R CB -0.964 29.247 30.300 -0.149 0.000 0.931 101 R HN 0.405 nan 8.270 nan 0.000 0.465 102 T N 2.702 116.957 114.554 -0.499 0.000 2.923 102 T HA -0.073 4.277 4.350 -0.001 0.000 0.309 102 T C 0.450 174.674 174.700 -0.794 0.000 1.059 102 T CA 0.712 62.399 62.100 -0.688 0.000 1.133 102 T CB 0.498 68.788 68.868 -0.963 0.000 1.053 102 T HN -0.128 nan 8.240 nan 0.000 0.530 103 K N 2.961 123.060 120.400 -0.502 0.000 2.174 103 K HA 0.259 4.579 4.320 -0.001 0.000 0.275 103 K C 1.601 178.092 176.600 -0.182 0.000 1.015 103 K CA -0.452 55.636 56.287 -0.333 0.000 0.933 103 K CB 0.998 33.320 32.500 -0.296 0.000 1.025 103 K HN 0.487 nan 8.250 nan 0.000 0.463 104 L N 1.845 123.056 121.223 -0.020 0.000 2.103 104 L HA -0.238 4.101 4.340 -0.001 0.000 0.215 104 L C 0.662 177.666 176.870 0.222 0.000 1.080 104 L CA 1.601 56.559 54.840 0.197 0.000 0.764 104 L CB -0.704 41.454 42.059 0.166 0.000 0.890 104 L HN 0.679 nan 8.230 nan 0.000 0.435 105 Y N -5.203 115.134 120.300 0.061 0.000 2.788 105 Y HA 0.454 5.003 4.550 -0.001 0.000 0.335 105 Y C -0.462 175.445 175.900 0.012 0.000 1.287 105 Y CA -2.151 55.969 58.100 0.034 0.000 1.068 105 Y CB 0.294 38.764 38.460 0.018 0.000 1.340 105 Y HN -0.358 nan 8.280 nan 0.000 0.449 106 K N 0.974 121.498 120.400 0.207 0.000 2.511 106 K HA 0.226 4.546 4.320 -0.001 0.000 0.280 106 K C 1.040 177.708 176.600 0.113 0.000 1.008 106 K CA 1.569 57.921 56.287 0.108 0.000 1.050 106 K CB 0.155 32.725 32.500 0.117 0.000 0.889 106 K HN 1.216 nan 8.250 nan 0.000 0.484 107 G N 2.127 110.925 108.800 -0.003 0.000 2.186 107 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.266 107 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.266 107 G C 0.257 175.096 174.900 -0.102 0.000 0.982 107 G CA 0.906 46.002 45.100 -0.006 0.000 0.670 107 G HN 0.595 nan 8.290 nan 0.000 0.533 108 S N 1.242 116.684 115.700 -0.430 0.000 2.488 108 S HA 0.472 4.942 4.470 -0.001 0.000 0.278 108 S C -0.386 173.998 174.600 -0.360 0.000 1.259 108 S CA -0.408 57.293 58.200 -0.832 0.000 1.061 108 S CB 1.155 63.318 63.200 -1.729 0.000 0.910 108 S HN 0.239 nan 8.310 nan 0.000 0.491 109 P HA 0.160 nan 4.420 nan 0.000 0.255 109 P C -0.531 176.719 177.300 -0.083 0.000 1.357 109 P CA -0.028 63.015 63.100 -0.095 0.000 0.839 109 P CB -0.114 31.569 31.700 -0.029 0.000 1.356 110 T N -0.232 114.245 114.554 -0.129 0.000 2.881 110 T HA 0.357 4.707 4.350 -0.001 0.000 0.290 110 T C -0.083 174.575 174.700 -0.069 0.000 1.000 110 T CA -0.412 61.657 62.100 -0.051 0.000 0.978 110 T CB 1.677 70.572 68.868 0.045 0.000 0.997 110 T HN -0.017 nan 8.240 nan 0.000 0.443 111 S N 2.590 118.263 115.700 -0.044 0.000 2.578 111 S HA 0.411 4.881 4.470 -0.001 0.000 0.283 111 S C 1.036 175.666 174.600 0.050 0.000 1.195 111 S CA -0.881 57.268 58.200 -0.085 0.000 1.050 111 S CB 0.562 63.672 63.200 -0.150 0.000 1.012 111 S HN 0.741 nan 8.310 nan 0.000 0.511 112 Y N 1.773 121.970 120.300 -0.172 0.000 2.096 112 Y HA -0.286 4.263 4.550 -0.001 0.000 0.276 112 Y C 2.732 178.486 175.900 -0.243 0.000 1.209 112 Y CA 0.822 58.828 58.100 -0.157 0.000 1.137 112 Y CB -0.873 37.268 38.460 -0.531 0.000 0.956 112 Y HN 0.926 nan 8.280 nan 0.000 0.506 113 G N -0.028 108.548 108.800 -0.374 0.000 2.446 113 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 113 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 113 G C 1.262 175.987 174.900 -0.293 0.000 1.168 113 G CA 1.239 45.888 45.100 -0.751 0.000 0.771 113 G HN 0.455 nan 8.290 nan 0.000 0.551 114 E N -0.281 119.879 120.200 -0.066 0.000 2.070 114 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 114 E C 2.127 178.812 176.600 0.142 0.000 1.004 114 E CA 1.000 57.428 56.400 0.046 0.000 0.805 114 E CB -0.330 29.402 29.700 0.053 0.000 0.744 114 E HN 0.438 nan 8.360 nan 0.000 0.451 115 F N 1.591 121.594 119.950 0.089 0.000 2.063 115 F HA -0.331 4.196 4.527 -0.000 0.000 0.298 115 F C 2.392 178.395 175.800 0.338 0.000 1.109 115 F CA 1.764 59.897 58.000 0.222 0.000 1.212 115 F CB -0.386 38.766 39.000 0.253 0.000 0.973 115 F HN 0.059 nan 8.300 nan 0.000 0.480 116 C N -0.039 119.575 119.300 0.523 0.000 2.422 116 C HA -0.146 4.314 4.460 -0.001 0.000 0.279 116 C C 2.524 177.726 174.990 0.354 0.000 1.305 116 C CA 1.162 60.474 59.018 0.490 0.000 1.757 116 C CB -1.388 26.657 27.740 0.509 0.000 1.962 116 C HN 0.534 nan 8.230 nan 0.000 0.499 117 E N 0.753 121.108 120.200 0.259 0.000 2.158 117 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 117 E C 2.263 178.898 176.600 0.058 0.000 0.982 117 E CA 0.598 57.123 56.400 0.208 0.000 0.823 117 E CB -0.131 29.690 29.700 0.201 0.000 0.766 117 E HN 0.574 nan 8.360 nan 0.000 0.468 118 K N 0.282 120.644 120.400 -0.064 0.000 2.211 118 K HA -0.151 4.169 4.320 -0.001 0.000 0.203 118 K C 0.566 176.870 176.600 -0.492 0.000 1.050 118 K CA 1.284 57.381 56.287 -0.317 0.000 0.945 118 K CB 0.057 32.255 32.500 -0.504 0.000 0.732 118 K HN 0.273 nan 8.250 nan 0.000 0.451 119 H N -1.840 117.196 119.070 -0.058 0.000 2.674 119 H HA 0.254 4.809 4.556 -0.001 0.000 0.274 119 H C 0.453 175.810 175.328 0.049 0.000 1.121 119 H CA 0.310 56.335 56.048 -0.037 0.000 1.132 119 H CB 1.400 31.101 29.762 -0.102 0.000 1.606 119 H HN 0.378 nan 8.280 nan 0.000 0.558 120 G N 1.390 110.283 108.800 0.154 0.000 2.221 120 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.265 120 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.265 120 G C -0.064 174.952 174.900 0.194 0.000 1.041 120 G CA 0.071 45.263 45.100 0.153 0.000 0.807 120 G HN 0.398 nan 8.290 nan 0.000 0.502 121 I N 0.325 121.065 120.570 0.284 0.000 2.315 121 I HA 0.245 4.415 4.170 -0.001 0.000 0.291 121 I C 0.687 177.027 176.117 0.372 0.000 1.006 121 I CA -0.572 60.917 61.300 0.315 0.000 1.265 121 I CB 1.121 39.367 38.000 0.411 0.000 1.387 121 I HN -0.009 nan 8.210 nan 0.000 0.475 122 K N 7.208 127.735 120.400 0.211 0.000 2.339 122 K HA 0.385 4.704 4.320 -0.001 0.000 0.286 122 K C -0.673 176.117 176.600 0.317 0.000 1.050 122 K CA -0.040 56.334 56.287 0.145 0.000 0.956 122 K CB 0.606 33.031 32.500 -0.124 0.000 0.990 122 K HN 0.408 nan 8.250 nan 0.000 0.475 123 F N 0.234 120.453 119.950 0.449 0.000 2.654 123 F HA 0.884 5.411 4.527 -0.001 0.000 0.334 123 F C -0.782 175.330 175.800 0.520 0.000 1.078 123 F CA -1.299 57.020 58.000 0.531 0.000 0.986 123 F CB 1.361 40.726 39.000 0.609 0.000 1.362 123 F HN 0.446 nan 8.300 nan 0.000 0.498 124 A N 0.606 123.737 122.820 0.519 0.000 2.608 124 A HA 0.607 4.927 4.320 -0.001 0.000 0.292 124 A C -2.333 175.414 177.584 0.272 0.000 1.066 124 A CA -0.913 51.203 52.037 0.131 0.000 0.676 124 A CB 1.270 19.997 19.000 -0.454 0.000 1.277 124 A HN 0.751 nan 8.150 nan 0.000 0.413 125 D N 1.197 121.685 120.400 0.146 0.000 2.192 125 D HA 0.624 5.263 4.640 -0.001 0.000 0.246 125 D C 0.407 176.736 176.300 0.049 0.000 1.042 125 D CA -0.084 54.005 54.000 0.148 0.000 0.847 125 D CB 1.491 42.364 40.800 0.122 0.000 1.186 125 D HN 0.661 nan 8.370 nan 0.000 0.461 126 K N -0.317 120.123 120.400 0.067 0.000 10.883 126 K HA -0.208 4.111 4.320 -0.001 0.000 0.526 126 K C -0.229 176.369 176.600 -0.004 0.000 0.382 126 K CA 1.091 57.395 56.287 0.028 0.000 1.943 126 K CB -0.968 31.536 32.500 0.008 0.000 0.766 126 K HN 0.279 nan 8.250 nan 0.000 1.214 127 L N 0.685 121.876 121.223 -0.052 0.000 2.327 127 L HA 0.517 4.856 4.340 -0.001 0.000 0.258 127 L C 0.196 176.963 176.870 -0.172 0.000 1.024 127 L CA -0.696 54.090 54.840 -0.091 0.000 0.825 127 L CB 1.204 43.208 42.059 -0.092 0.000 1.386 127 L HN 0.229 nan 8.230 nan 0.000 0.417 128 I N 3.042 123.506 120.570 -0.178 0.000 2.581 128 I HA 0.064 4.234 4.170 -0.001 0.000 0.285 128 I C -1.744 174.166 176.117 -0.346 0.000 1.129 128 I CA -1.289 59.859 61.300 -0.254 0.000 1.397 128 I CB 0.258 38.210 38.000 -0.079 0.000 1.399 128 I HN 0.255 nan 8.210 nan 0.000 0.537 129 P HA -0.079 nan 4.420 nan 0.000 0.266 129 P C 0.444 177.570 177.300 -0.289 0.000 1.186 129 P CA 0.135 62.898 63.100 -0.561 0.000 0.767 129 P CB 0.794 31.891 31.700 -1.005 0.000 0.820 130 A N 3.235 125.955 122.820 -0.167 0.000 1.969 130 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 130 A C 1.899 179.482 177.584 -0.003 0.000 1.169 130 A CA 1.171 53.167 52.037 -0.067 0.000 0.635 130 A CB -0.729 18.237 19.000 -0.056 0.000 0.810 130 A HN 0.509 nan 8.150 nan 0.000 0.445 131 E N -0.492 119.703 120.200 -0.007 0.000 2.085 131 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 131 E C 1.737 178.479 176.600 0.236 0.000 0.994 131 E CA 1.226 57.682 56.400 0.094 0.000 0.801 131 E CB -0.381 29.381 29.700 0.103 0.000 0.743 131 E HN 0.859 nan 8.360 nan 0.000 0.453 132 W N 1.035 122.318 121.300 -0.028 0.000 2.355 132 W HA -0.027 4.633 4.660 -0.001 0.000 0.309 132 W C 2.362 178.864 176.519 -0.027 0.000 1.206 132 W CA 0.274 57.604 57.345 -0.025 0.000 1.284 132 W CB -1.133 28.312 29.460 -0.025 0.000 1.145 132 W HN 0.032 nan 8.180 nan 0.000 0.502 133 I N 0.386 121.080 120.570 0.207 0.000 2.264 133 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 133 I C 1.861 178.016 176.117 0.064 0.000 1.111 133 I CA 1.587 62.944 61.300 0.094 0.000 1.382 133 I CB -0.668 37.352 38.000 0.034 0.000 1.060 133 I HN -0.029 nan 8.210 nan 0.000 0.418 134 K N 0.563 121.002 120.400 0.066 0.000 2.404 134 K HA 0.115 4.435 4.320 -0.001 0.000 0.194 134 K C 0.246 176.872 176.600 0.044 0.000 1.023 134 K CA -0.007 56.305 56.287 0.043 0.000 1.094 134 K CB 0.067 32.586 32.500 0.032 0.000 0.841 134 K HN 0.343 nan 8.250 nan 0.000 0.523 135 E N 3.296 123.533 120.200 0.063 0.000 2.452 135 E HA -0.006 4.344 4.350 -0.001 0.000 0.261 135 E C -2.282 174.328 176.600 0.017 0.000 0.987 135 E CA -1.638 54.786 56.400 0.040 0.000 0.926 135 E CB 0.316 30.035 29.700 0.030 0.000 0.934 135 E HN 0.047 nan 8.360 nan 0.000 0.452 136 P HA -0.113 nan 4.420 nan 0.000 0.262 136 P C -0.346 176.952 177.300 -0.003 0.000 1.182 136 P CA 0.428 63.530 63.100 0.004 0.000 0.761 136 P CB 0.583 32.286 31.700 0.004 0.000 0.795 137 K N 3.442 123.841 120.400 -0.002 0.000 2.344 137 K HA 0.025 4.345 4.320 -0.001 0.000 0.260 137 K C 0.294 176.891 176.600 -0.006 0.000 0.988 137 K CA 0.197 56.481 56.287 -0.005 0.000 0.909 137 K CB 0.237 32.739 32.500 0.002 0.000 0.968 137 K HN 0.573 nan 8.250 nan 0.000 0.505 138 K N 1.605 122.000 120.400 -0.009 0.000 2.575 138 K HA 0.185 4.504 4.320 -0.001 0.000 0.255 138 K C -1.176 175.422 176.600 -0.005 0.000 0.953 138 K CA -1.027 55.256 56.287 -0.006 0.000 0.840 138 K CB 1.245 33.738 32.500 -0.013 0.000 1.303 138 K HN 0.292 nan 8.250 nan 0.000 0.438 139 E N 1.578 121.785 120.200 0.010 0.000 2.565 139 E HA -0.011 4.338 4.350 -0.001 0.000 0.268 139 E C -0.592 175.997 176.600 -0.017 0.000 1.000 139 E CA 0.302 56.715 56.400 0.021 0.000 0.964 139 E CB 0.948 30.668 29.700 0.032 0.000 0.955 139 E HN 0.415 nan 8.360 nan 0.000 0.459 140 V N 6.078 125.962 119.914 -0.049 0.000 2.443 140 V HA 0.188 4.308 4.120 -0.001 0.000 0.293 140 V C -2.050 173.865 176.094 -0.299 0.000 1.021 140 V CA -1.455 60.700 62.300 -0.242 0.000 0.848 140 V CB 1.900 33.406 31.823 -0.527 0.000 0.998 140 V HN 0.543 nan 8.190 nan 0.000 0.424 141 P HA 0.107 nan 4.420 nan 0.000 0.244 141 P C 0.709 177.952 177.300 -0.096 0.000 1.723 141 P CA -0.008 63.049 63.100 -0.071 0.000 1.110 141 P CB -0.177 31.507 31.700 -0.027 0.000 1.972 142 F N 1.083 121.063 119.950 0.050 0.000 2.346 142 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 142 F C 1.880 177.697 175.800 0.028 0.000 1.070 142 F CA 1.264 59.292 58.000 0.046 0.000 1.407 142 F CB -0.618 38.406 39.000 0.039 0.000 1.072 142 F HN 0.192 nan 8.300 nan 0.000 0.543 143 D N 0.012 120.511 120.400 0.164 0.000 2.123 143 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 143 D C 1.850 178.188 176.300 0.063 0.000 0.976 143 D CA 0.659 54.721 54.000 0.104 0.000 0.831 143 D CB -0.403 40.446 40.800 0.083 0.000 0.974 143 D HN 0.256 nan 8.370 nan 0.000 0.469 144 R N 0.483 121.005 120.500 0.037 0.000 2.346 144 R HA 0.188 4.528 4.340 -0.001 0.000 0.199 144 R C 0.731 177.017 176.300 -0.024 0.000 1.015 144 R CA 0.128 56.240 56.100 0.020 0.000 1.058 144 R CB -0.178 30.136 30.300 0.023 0.000 0.921 144 R HN 0.298 nan 8.270 nan 0.000 0.475 145 L N -0.242 120.977 121.223 -0.006 0.000 2.256 145 L HA 0.489 4.828 4.340 -0.001 0.000 0.261 145 L C -0.083 176.806 176.870 0.031 0.000 1.022 145 L CA -1.058 53.769 54.840 -0.022 0.000 0.828 145 L CB 1.599 43.642 42.059 -0.028 0.000 1.374 145 L HN -0.225 nan 8.230 nan 0.000 0.436 146 K N 0.589 121.002 120.400 0.023 0.000 2.375 146 K HA 0.496 4.816 4.320 -0.001 0.000 0.249 146 K C -1.167 175.460 176.600 0.045 0.000 0.942 146 K CA -0.882 55.426 56.287 0.035 0.000 0.806 146 K CB 3.007 35.518 32.500 0.018 0.000 1.227 146 K HN 0.428 nan 8.250 nan 0.000 0.430 147 R N 2.526 123.054 120.500 0.048 0.000 2.404 147 R HA 0.134 4.474 4.340 -0.001 0.000 0.291 147 R C 0.000 176.313 176.300 0.022 0.000 1.025 147 R CA -0.500 55.628 56.100 0.046 0.000 0.991 147 R CB 0.806 31.131 30.300 0.041 0.000 1.053 147 R HN 0.661 nan 8.270 nan 0.000 0.479 148 K N 0.000 120.409 120.400 0.015 0.000 2.780 148 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 148 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 148 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543