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 1rte_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKQVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.938 174.900 0.064 0.000 0.946 2 G CA 0.000 45.136 45.100 0.060 0.000 0.502 3 L N 0.155 121.426 121.223 0.079 0.000 2.046 3 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 3 L C 2.491 179.387 176.870 0.044 0.000 1.077 3 L CA 2.473 57.356 54.840 0.072 0.000 0.747 3 L CB -0.569 41.532 42.059 0.071 0.000 0.896 3 L HN 0.568 nan 8.230 nan 0.000 0.432 4 L N -0.529 120.715 121.223 0.034 0.000 2.043 4 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 4 L C 2.739 179.622 176.870 0.021 0.000 1.075 4 L CA 2.229 57.083 54.840 0.023 0.000 0.752 4 L CB -1.048 41.022 42.059 0.019 0.000 0.891 4 L HN 0.596 nan 8.230 nan 0.000 0.432 5 S N -1.051 114.663 115.700 0.023 0.000 2.387 5 S HA -0.138 4.331 4.470 -0.000 0.000 0.226 5 S C 2.163 176.774 174.600 0.017 0.000 1.026 5 S CA 0.820 59.030 58.200 0.018 0.000 0.972 5 S CB -0.209 63.001 63.200 0.017 0.000 0.814 5 S HN 0.534 nan 8.310 nan 0.000 0.477 6 R N 0.379 120.893 120.500 0.023 0.000 2.075 6 R HA 0.085 4.425 4.340 -0.000 0.000 0.232 6 R C 2.365 178.676 176.300 0.018 0.000 1.126 6 R CA 1.446 57.559 56.100 0.021 0.000 0.963 6 R CB -0.599 29.719 30.300 0.031 0.000 0.858 6 R HN 0.416 nan 8.270 nan 0.000 0.435 7 L N 0.349 121.584 121.223 0.021 0.000 2.131 7 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 7 L C 2.422 179.299 176.870 0.012 0.000 1.092 7 L CA 1.329 56.179 54.840 0.017 0.000 0.759 7 L CB -0.321 41.749 42.059 0.018 0.000 0.903 7 L HN 0.168 nan 8.230 nan 0.000 0.435 8 R N 0.158 120.665 120.500 0.012 0.000 2.189 8 R HA -0.101 4.239 4.340 -0.000 0.000 0.223 8 R C 1.632 177.936 176.300 0.007 0.000 1.092 8 R CA 0.801 56.906 56.100 0.009 0.000 0.989 8 R CB -0.056 30.249 30.300 0.008 0.000 0.876 8 R HN 0.343 nan 8.270 nan 0.000 0.457 9 K N 0.334 120.738 120.400 0.008 0.000 2.417 9 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 9 K C 0.016 176.619 176.600 0.005 0.000 1.023 9 K CA -0.062 56.228 56.287 0.005 0.000 1.122 9 K CB 0.436 32.939 32.500 0.005 0.000 0.850 9 K HN 0.059 nan 8.250 nan 0.000 0.521 10 R N 1.192 121.696 120.500 0.007 0.000 3.776 10 R HA -0.153 4.187 4.340 -0.000 0.000 0.312 10 R C -0.967 175.336 176.300 0.006 0.000 1.181 10 R CA 0.614 56.718 56.100 0.006 0.000 0.836 10 R CB -1.918 28.385 30.300 0.004 0.000 1.324 10 R HN 0.400 nan 8.270 nan 0.000 0.501 11 E N 1.729 121.933 120.200 0.008 0.000 2.373 11 E HA 0.153 4.503 4.350 -0.000 0.000 0.267 11 E C -1.749 174.858 176.600 0.011 0.000 1.032 11 E CA -1.537 54.868 56.400 0.008 0.000 0.889 11 E CB 0.556 30.261 29.700 0.007 0.000 0.984 11 E HN 0.039 nan 8.360 nan 0.000 0.425 12 P HA 0.101 nan 4.420 nan 0.000 0.274 12 P C -0.344 176.969 177.300 0.022 0.000 1.237 12 P CA -0.192 62.915 63.100 0.013 0.000 0.793 12 P CB 0.729 32.434 31.700 0.008 0.000 0.977 13 I N 1.403 121.987 120.570 0.024 0.000 2.471 13 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 13 I C 1.398 177.540 176.117 0.042 0.000 1.079 13 I CA 0.293 61.615 61.300 0.036 0.000 1.398 13 I CB 0.594 38.611 38.000 0.028 0.000 1.403 13 I HN 0.459 nan 8.210 nan 0.000 0.530 14 S N 6.220 121.961 115.700 0.068 0.000 2.693 14 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 14 S C 1.210 175.862 174.600 0.086 0.000 1.192 14 S CA -0.773 57.472 58.200 0.076 0.000 0.994 14 S CB 1.658 64.920 63.200 0.103 0.000 1.012 14 S HN 0.495 nan 8.310 nan 0.000 0.550 15 I N 0.063 120.679 120.570 0.077 0.000 2.286 15 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 15 I C 2.293 178.472 176.117 0.104 0.000 1.115 15 I CA 1.558 62.899 61.300 0.068 0.000 1.392 15 I CB -0.534 37.497 38.000 0.051 0.000 1.065 15 I HN 0.805 nan 8.210 nan 0.000 0.418 16 Y N 2.282 122.584 120.300 0.003 0.000 2.069 16 Y HA -0.399 4.151 4.550 0.000 0.000 0.278 16 Y C 2.251 178.160 175.900 0.014 0.000 1.175 16 Y CA 2.170 60.277 58.100 0.012 0.000 1.134 16 Y CB -0.366 38.103 38.460 0.015 0.000 0.965 16 Y HN 0.241 nan 8.280 nan 0.000 0.498 17 D N 0.008 120.486 120.400 0.129 0.000 2.097 17 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 17 D C 2.082 178.360 176.300 -0.037 0.000 0.989 17 D CA 1.592 55.602 54.000 0.016 0.000 0.827 17 D CB -0.349 40.502 40.800 0.085 0.000 0.966 17 D HN 0.348 nan 8.370 nan 0.000 0.456 18 K N 0.481 120.879 120.400 -0.004 0.000 2.113 18 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 18 K C 2.140 178.716 176.600 -0.041 0.000 1.047 18 K CA 1.007 57.286 56.287 -0.014 0.000 0.928 18 K CB -0.146 32.354 32.500 0.001 0.000 0.716 18 K HN 0.347 nan 8.250 nan 0.000 0.446 19 I N -4.576 115.956 120.570 -0.064 0.000 3.793 19 I HA 0.278 4.448 4.170 -0.000 0.000 0.315 19 I C 0.804 176.852 176.117 -0.115 0.000 1.275 19 I CA 0.479 61.731 61.300 -0.079 0.000 1.214 19 I CB 0.632 38.591 38.000 -0.068 0.000 1.018 19 I HN 0.182 nan 8.210 nan 0.000 0.439 20 G N 0.733 109.441 108.800 -0.155 0.000 2.154 20 G HA2 0.109 4.069 3.960 -0.000 0.000 0.186 20 G HA3 0.109 4.069 3.960 -0.000 0.000 0.186 20 G C 0.676 175.421 174.900 -0.259 0.000 1.000 20 G CA -0.306 44.699 45.100 -0.157 0.000 0.664 20 G HN 1.362 nan 8.290 nan 0.000 0.513 21 G N -0.701 107.789 108.800 -0.517 0.000 2.593 21 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.237 21 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.237 21 G C 0.599 175.150 174.900 -0.582 0.000 1.312 21 G CA 0.795 45.304 45.100 -0.985 0.000 0.896 21 G HN 1.226 nan 8.290 nan 0.000 0.574 22 H N 1.255 120.134 119.070 -0.318 0.000 2.319 22 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 22 H C 2.604 177.923 175.328 -0.015 0.000 1.092 22 H CA 2.484 58.552 56.048 0.032 0.000 1.302 22 H CB -0.047 29.818 29.762 0.171 0.000 1.373 22 H HN 0.715 nan 8.280 nan 0.000 0.497 23 E N -0.009 120.266 120.200 0.125 0.000 2.110 23 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 23 E C 2.378 178.970 176.600 -0.013 0.000 0.988 23 E CA 0.716 57.163 56.400 0.079 0.000 0.804 23 E CB -0.024 29.706 29.700 0.051 0.000 0.745 23 E HN 0.497 nan 8.360 nan 0.000 0.458 24 A N 1.269 124.046 122.820 -0.072 0.000 1.898 24 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 24 A C 2.170 179.690 177.584 -0.106 0.000 1.181 24 A CA 0.948 52.930 52.037 -0.091 0.000 0.620 24 A CB -0.501 18.426 19.000 -0.121 0.000 0.819 24 A HN 0.120 nan 8.150 nan 0.000 0.442 25 I N -0.460 120.029 120.570 -0.136 0.000 2.286 25 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 25 I C 2.453 178.483 176.117 -0.145 0.000 1.115 25 I CA 1.454 62.661 61.300 -0.154 0.000 1.392 25 I CB -0.460 37.463 38.000 -0.129 0.000 1.065 25 I HN 0.438 nan 8.210 nan 0.000 0.418 26 E N 0.370 120.497 120.200 -0.121 0.000 2.065 26 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 26 E C 2.288 178.873 176.600 -0.026 0.000 1.016 26 E CA 1.861 58.230 56.400 -0.051 0.000 0.818 26 E CB -0.153 29.558 29.700 0.017 0.000 0.749 26 E HN 0.275 nan 8.360 nan 0.000 0.453 27 V N 0.515 120.409 119.914 -0.033 0.000 2.407 27 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 27 V C 2.252 178.322 176.094 -0.040 0.000 1.055 27 V CA 1.250 63.535 62.300 -0.025 0.000 1.049 27 V CB -0.228 31.579 31.823 -0.027 0.000 0.662 27 V HN 0.148 nan 8.190 nan 0.000 0.455 28 V N -0.523 119.340 119.914 -0.085 0.000 2.358 28 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 28 V C 2.393 178.421 176.094 -0.109 0.000 1.047 28 V CA 1.743 63.970 62.300 -0.121 0.000 1.035 28 V CB -0.172 31.529 31.823 -0.203 0.000 0.658 28 V HN 0.399 nan 8.190 nan 0.000 0.452 29 V N -0.587 119.260 119.914 -0.112 0.000 2.358 29 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 29 V C 2.607 178.792 176.094 0.151 0.000 1.047 29 V CA 1.640 63.935 62.300 -0.008 0.000 1.035 29 V CB -0.563 31.272 31.823 0.021 0.000 0.658 29 V HN 0.506 nan 8.190 nan 0.000 0.452 30 E N 0.347 120.605 120.200 0.097 0.000 2.068 30 E HA -0.315 4.035 4.350 -0.000 0.000 0.207 30 E C 2.013 178.661 176.600 0.081 0.000 1.032 30 E CA 2.287 58.744 56.400 0.095 0.000 0.839 30 E CB -0.535 29.192 29.700 0.044 0.000 0.758 30 E HN 0.699 nan 8.360 nan 0.000 0.457 31 D N -0.809 119.616 120.400 0.042 0.000 2.117 31 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 31 D C 1.905 178.222 176.300 0.028 0.000 0.982 31 D CA 0.626 54.640 54.000 0.024 0.000 0.828 31 D CB -0.323 40.483 40.800 0.009 0.000 0.967 31 D HN 0.093 nan 8.370 nan 0.000 0.464 32 F N 0.475 120.318 119.950 -0.177 0.000 2.063 32 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 32 F C 1.774 177.369 175.800 -0.343 0.000 1.109 32 F CA 1.663 59.481 58.000 -0.304 0.000 1.212 32 F CB -1.071 37.629 39.000 -0.499 0.000 0.973 32 F HN 0.103 nan 8.300 nan 0.000 0.480 33 Y N -1.001 119.113 120.300 -0.310 0.000 2.439 33 Y HA -0.119 4.430 4.550 -0.000 0.000 0.292 33 Y C 2.408 178.096 175.900 -0.352 0.000 1.130 33 Y CA 0.840 58.643 58.100 -0.494 0.000 1.254 33 Y CB -0.353 37.892 38.460 -0.359 0.000 1.000 33 Y HN -0.073 nan 8.280 nan 0.000 0.554 34 V N -0.096 119.765 119.914 -0.089 0.000 2.307 34 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 34 V C 2.230 178.254 176.094 -0.117 0.000 1.045 34 V CA 1.868 64.121 62.300 -0.079 0.000 1.024 34 V CB -0.431 31.372 31.823 -0.032 0.000 0.651 34 V HN 0.303 nan 8.190 nan 0.000 0.449 35 R N -0.531 119.896 120.500 -0.121 0.000 2.083 35 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 35 R C 2.209 178.272 176.300 -0.396 0.000 1.137 35 R CA 1.689 57.738 56.100 -0.085 0.000 0.951 35 R CB -0.683 29.698 30.300 0.136 0.000 0.851 35 R HN 0.392 nan 8.270 nan 0.000 0.434 36 V N 1.288 120.847 119.914 -0.592 0.000 2.233 36 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 36 V C 2.245 178.117 176.094 -0.369 0.000 1.050 36 V CA 1.871 63.760 62.300 -0.684 0.000 1.010 36 V CB -0.475 30.880 31.823 -0.780 0.000 0.637 36 V HN 0.313 nan 8.190 nan 0.000 0.444 37 L N 0.165 121.222 121.223 -0.277 0.000 2.191 37 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 37 L C 2.335 179.159 176.870 -0.076 0.000 1.103 37 L CA 1.359 56.114 54.840 -0.142 0.000 0.769 37 L CB -0.669 41.311 42.059 -0.131 0.000 0.908 37 L HN 0.382 nan 8.230 nan 0.000 0.438 38 A N -1.543 121.224 122.820 -0.088 0.000 2.251 38 A HA -0.043 4.276 4.320 -0.000 0.000 0.209 38 A C 0.532 178.112 177.584 -0.006 0.000 1.187 38 A CA 0.063 52.081 52.037 -0.032 0.000 0.823 38 A CB -0.296 18.691 19.000 -0.021 0.000 0.846 38 A HN 0.205 nan 8.150 nan 0.000 0.486 39 D N -0.036 120.342 120.400 -0.037 0.000 2.396 39 D HA 0.247 4.887 4.640 -0.000 0.000 0.225 39 D C -0.247 176.098 176.300 0.075 0.000 1.121 39 D CA -0.297 53.722 54.000 0.031 0.000 0.853 39 D CB 0.895 41.683 40.800 -0.020 0.000 1.043 39 D HN 0.061 nan 8.370 nan 0.000 0.500 40 D N 1.798 122.252 120.400 0.090 0.000 2.263 40 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 40 D C 1.530 177.913 176.300 0.138 0.000 0.971 40 D CA 0.971 55.026 54.000 0.092 0.000 0.867 40 D CB 0.416 41.259 40.800 0.071 0.000 0.929 40 D HN 0.488 nan 8.370 nan 0.000 0.492 41 Q N -0.674 119.243 119.800 0.195 0.000 2.435 41 Q HA 0.054 4.394 4.340 -0.000 0.000 0.207 41 Q C 1.548 177.795 176.000 0.412 0.000 0.956 41 Q CA 0.585 56.572 55.803 0.306 0.000 0.917 41 Q CB 0.674 29.633 28.738 0.369 0.000 0.997 41 Q HN 0.413 nan 8.270 nan 0.000 0.497 42 L N -1.443 119.970 121.223 0.317 0.000 2.854 42 L HA 0.133 4.473 4.340 -0.000 0.000 0.249 42 L C 2.180 179.300 176.870 0.416 0.000 1.091 42 L CA 0.180 55.272 54.840 0.421 0.000 0.935 42 L CB -0.071 42.157 42.059 0.282 0.000 1.367 42 L HN -0.022 nan 8.230 nan 0.000 0.524 43 S N 1.078 116.922 115.700 0.239 0.000 2.400 43 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 43 S C 2.063 176.788 174.600 0.208 0.000 1.025 43 S CA 1.510 59.842 58.200 0.221 0.000 0.993 43 S CB 0.018 63.275 63.200 0.095 0.000 0.808 43 S HN 0.407 nan 8.310 nan 0.000 0.478 44 A N 0.070 122.920 122.820 0.050 0.000 2.015 44 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 44 A C 1.775 179.281 177.584 -0.130 0.000 1.163 44 A CA 0.970 52.961 52.037 -0.076 0.000 0.646 44 A CB -0.966 17.918 19.000 -0.192 0.000 0.806 44 A HN 0.638 nan 8.150 nan 0.000 0.448 45 F N -1.275 118.617 119.950 -0.096 0.000 2.250 45 F HA -0.157 4.370 4.527 0.000 0.000 0.301 45 F C 1.303 176.822 175.800 -0.468 0.000 1.077 45 F CA 1.144 58.942 58.000 -0.337 0.000 1.348 45 F CB -0.278 38.403 39.000 -0.532 0.000 1.040 45 F HN 0.268 nan 8.300 nan 0.000 0.509 46 F N -0.928 119.096 119.950 0.123 0.000 2.660 46 F HA 0.166 4.693 4.527 -0.000 0.000 0.302 46 F C 1.238 177.038 175.800 -0.001 0.000 1.103 46 F CA -0.377 57.649 58.000 0.043 0.000 1.340 46 F CB -0.693 38.313 39.000 0.011 0.000 1.048 46 F HN -0.334 nan 8.300 nan 0.000 0.551 47 S N 0.639 116.396 115.700 0.094 0.000 2.575 47 S HA 0.321 4.791 4.470 -0.000 0.000 0.295 47 S C 1.382 175.998 174.600 0.027 0.000 1.267 47 S CA 0.917 59.141 58.200 0.040 0.000 1.074 47 S CB 0.068 63.264 63.200 -0.005 0.000 0.829 47 S HN 0.890 nan 8.310 nan 0.000 0.497 48 G N 3.524 112.340 108.800 0.025 0.000 2.199 48 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 48 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 48 G C 0.287 175.198 174.900 0.019 0.000 0.982 48 G CA 0.324 45.431 45.100 0.013 0.000 0.632 48 G HN 0.926 nan 8.290 nan 0.000 0.529 49 T N 1.360 115.941 114.554 0.045 0.000 2.884 49 T HA 0.371 4.721 4.350 -0.000 0.000 0.298 49 T C 0.476 175.186 174.700 0.016 0.000 0.998 49 T CA 0.024 62.153 62.100 0.048 0.000 1.124 49 T CB 1.056 70.003 68.868 0.131 0.000 0.931 49 T HN 0.348 nan 8.240 nan 0.000 0.531 50 N N 3.855 122.556 118.700 0.002 0.000 2.434 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.273 50 N C 1.121 176.605 175.510 -0.043 0.000 1.210 50 N CA -0.249 52.792 53.050 -0.015 0.000 0.992 50 N CB 0.191 38.674 38.487 -0.007 0.000 1.355 50 N HN 0.421 nan 8.380 nan 0.000 0.495 51 M N 1.247 120.800 119.600 -0.078 0.000 2.159 51 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 51 M C 2.097 178.313 176.300 -0.139 0.000 1.063 51 M CA 0.998 56.197 55.300 -0.167 0.000 1.110 51 M CB -1.486 31.001 32.600 -0.189 0.000 1.374 51 M HN 0.604 nan 8.290 nan 0.000 0.411 52 S N 0.184 115.843 115.700 -0.068 0.000 2.368 52 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 52 S C 2.183 176.779 174.600 -0.007 0.000 1.030 52 S CA 1.403 59.585 58.200 -0.030 0.000 0.999 52 S CB -0.127 63.066 63.200 -0.010 0.000 0.844 52 S HN 0.521 nan 8.310 nan 0.000 0.459 53 R N -0.097 120.399 120.500 -0.006 0.000 2.073 53 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 53 R C 2.429 178.750 176.300 0.034 0.000 1.120 53 R CA 1.460 57.571 56.100 0.020 0.000 0.967 53 R CB -0.582 29.727 30.300 0.016 0.000 0.862 53 R HN 0.493 nan 8.270 nan 0.000 0.436 54 L N 1.797 123.019 121.223 -0.002 0.000 2.042 54 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 54 L C 1.832 178.741 176.870 0.065 0.000 1.076 54 L CA 1.913 56.764 54.840 0.018 0.000 0.749 54 L CB -0.334 41.680 42.059 -0.076 0.000 0.893 54 L HN 0.089 nan 8.230 nan 0.000 0.432 55 K N -0.630 119.766 120.400 -0.006 0.000 2.026 55 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 55 K C 2.044 178.743 176.600 0.165 0.000 1.048 55 K CA 1.259 57.611 56.287 0.109 0.000 0.929 55 K CB -0.821 31.711 32.500 0.053 0.000 0.713 55 K HN 0.554 nan 8.250 nan 0.000 0.439 56 G N 2.027 110.904 108.800 0.128 0.000 2.440 56 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 56 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 56 G C 1.441 176.467 174.900 0.211 0.000 1.154 56 G CA 0.764 45.956 45.100 0.154 0.000 0.767 56 G HN 0.104 nan 8.290 nan 0.000 0.552 57 K N 0.006 120.543 120.400 0.228 0.000 2.097 57 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 57 K C 2.497 179.370 176.600 0.455 0.000 1.050 57 K CA 1.250 57.738 56.287 0.334 0.000 0.938 57 K CB -0.336 32.343 32.500 0.297 0.000 0.718 57 K HN 0.359 nan 8.250 nan 0.000 0.442 58 Q N 0.947 120.985 119.800 0.396 0.000 2.119 58 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 58 Q C 1.975 178.239 176.000 0.439 0.000 0.972 58 Q CA 1.049 57.135 55.803 0.472 0.000 0.847 58 Q CB -0.142 28.911 28.738 0.525 0.000 0.903 58 Q HN 0.006 nan 8.270 nan 0.000 0.433 59 V N 0.802 120.884 119.914 0.281 0.000 2.332 59 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 59 V C 2.098 178.320 176.094 0.213 0.000 1.055 59 V CA 2.279 64.671 62.300 0.154 0.000 1.038 59 V CB -0.548 31.290 31.823 0.025 0.000 0.651 59 V HN 0.443 nan 8.190 nan 0.000 0.450 60 E N -0.892 119.486 120.200 0.297 0.000 2.077 60 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 60 E C 2.035 178.833 176.600 0.330 0.000 0.989 60 E CA 1.582 58.181 56.400 0.332 0.000 0.800 60 E CB -0.200 29.747 29.700 0.412 0.000 0.746 60 E HN 0.620 nan 8.360 nan 0.000 0.452 61 F N 0.217 120.299 119.950 0.220 0.000 2.113 61 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 61 F C 1.864 177.609 175.800 -0.091 0.000 1.103 61 F CA 1.390 59.295 58.000 -0.159 0.000 1.248 61 F CB -0.251 38.506 39.000 -0.405 0.000 0.999 61 F HN -0.062 nan 8.300 nan 0.000 0.475 62 F N 0.261 120.254 119.950 0.072 0.000 2.134 62 F HA -0.143 4.384 4.527 0.000 0.000 0.299 62 F C 2.566 178.330 175.800 -0.059 0.000 1.097 62 F CA 1.376 59.368 58.000 -0.013 0.000 1.264 62 F CB -1.095 37.916 39.000 0.018 0.000 1.001 62 F HN 0.066 nan 8.300 nan 0.000 0.479 63 A N 0.138 123.080 122.820 0.203 0.000 1.873 63 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 63 A C 2.393 179.954 177.584 -0.038 0.000 1.193 63 A CA 2.236 54.380 52.037 0.178 0.000 0.629 63 A CB -1.470 17.647 19.000 0.195 0.000 0.826 63 A HN 0.354 nan 8.150 nan 0.000 0.447 64 A N -0.395 122.355 122.820 -0.117 0.000 1.877 64 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 64 A C 2.523 179.947 177.584 -0.268 0.000 1.186 64 A CA 2.318 54.237 52.037 -0.197 0.000 0.620 64 A CB -1.101 17.797 19.000 -0.171 0.000 0.822 64 A HN 1.203 nan 8.150 nan 0.000 0.443 65 A N -0.570 121.993 122.820 -0.428 0.000 2.019 65 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 65 A C 1.811 179.273 177.584 -0.204 0.000 1.164 65 A CA 1.246 53.033 52.037 -0.417 0.000 0.644 65 A CB -0.475 18.142 19.000 -0.640 0.000 0.805 65 A HN 0.465 nan 8.150 nan 0.000 0.449 66 L N -0.987 120.172 121.223 -0.107 0.000 2.627 66 L HA 0.232 4.572 4.340 -0.000 0.000 0.232 66 L C 1.412 178.294 176.870 0.021 0.000 1.150 66 L CA 0.443 55.286 54.840 0.004 0.000 0.917 66 L CB -0.368 41.760 42.059 0.115 0.000 1.104 66 L HN 0.569 nan 8.230 nan 0.000 0.445 67 G N -0.006 108.758 108.800 -0.060 0.000 2.132 67 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.234 67 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.234 67 G C 0.529 175.338 174.900 -0.151 0.000 0.989 67 G CA -0.161 44.896 45.100 -0.071 0.000 0.676 67 G HN 0.514 nan 8.290 nan 0.000 0.522 68 G N -0.123 108.484 108.800 -0.322 0.000 2.651 68 G HA2 0.583 4.543 3.960 -0.000 0.000 0.260 68 G HA3 0.583 4.543 3.960 -0.000 0.000 0.260 68 G C -0.273 174.362 174.900 -0.442 0.000 1.216 68 G CA -0.101 44.522 45.100 -0.795 0.000 0.913 68 G HN 0.160 nan 8.290 nan 0.000 0.535 69 P HA 0.139 nan 4.420 nan 0.000 0.235 69 P C 0.118 177.346 177.300 -0.119 0.000 1.177 69 P CA 0.618 63.602 63.100 -0.194 0.000 0.785 69 P CB 0.586 32.206 31.700 -0.133 0.000 0.885 70 E N 0.901 121.032 120.200 -0.116 0.000 2.179 70 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 70 E C -2.376 174.214 176.600 -0.016 0.000 0.945 70 E CA -2.391 53.987 56.400 -0.036 0.000 0.792 70 E CB 0.694 30.403 29.700 0.014 0.000 1.125 70 E HN 0.097 nan 8.360 nan 0.000 0.397 71 P HA 0.014 nan 4.420 nan 0.000 0.272 71 P C -0.583 176.777 177.300 0.100 0.000 1.223 71 P CA -0.217 62.904 63.100 0.035 0.000 0.784 71 P CB 0.176 31.890 31.700 0.022 0.000 0.923 72 Y N 1.639 121.935 120.300 -0.007 0.000 2.442 72 Y HA 0.207 4.757 4.550 -0.000 0.000 0.330 72 Y C 1.301 177.245 175.900 0.073 0.000 1.129 72 Y CA 0.463 58.594 58.100 0.053 0.000 1.365 72 Y CB 0.480 38.977 38.460 0.062 0.000 1.233 72 Y HN 0.458 nan 8.280 nan 0.000 0.529 73 T N 1.627 115.948 114.554 -0.389 0.000 3.044 73 T HA 0.413 4.763 4.350 -0.000 0.000 0.260 73 T C 0.753 175.132 174.700 -0.534 0.000 1.019 73 T CA 0.118 62.005 62.100 -0.354 0.000 0.921 73 T CB -0.411 68.375 68.868 -0.136 0.000 1.053 73 T HN 0.734 nan 8.240 nan 0.000 0.533 74 G N 1.222 109.316 108.800 -1.176 0.000 2.510 74 G HA2 0.633 4.593 3.960 -0.000 0.000 0.280 74 G HA3 0.633 4.593 3.960 -0.000 0.000 0.280 74 G C -0.023 174.658 174.900 -0.365 0.000 1.386 74 G CA -0.531 44.172 45.100 -0.661 0.000 1.047 74 G HN 0.634 nan 8.290 nan 0.000 0.527 75 A N 0.232 123.050 122.820 -0.002 0.000 2.322 75 A HA 0.690 5.010 4.320 -0.000 0.000 0.269 75 A C -2.036 175.718 177.584 0.284 0.000 1.094 75 A CA -1.105 50.990 52.037 0.097 0.000 0.807 75 A CB 0.439 19.474 19.000 0.058 0.000 1.047 75 A HN 0.472 nan 8.150 nan 0.000 0.487 76 P HA 0.096 nan 4.420 nan 0.000 0.274 76 P C 0.862 178.270 177.300 0.180 0.000 1.231 76 P CA -0.334 62.918 63.100 0.253 0.000 0.790 76 P CB 0.447 32.251 31.700 0.173 0.000 0.951 77 M N 1.311 121.004 119.600 0.155 0.000 2.108 77 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 77 M C 1.949 178.384 176.300 0.224 0.000 1.066 77 M CA 2.008 57.406 55.300 0.164 0.000 1.107 77 M CB -1.377 31.231 32.600 0.014 0.000 1.356 77 M HN 0.489 nan 8.290 nan 0.000 0.406 78 K N 0.175 120.647 120.400 0.119 0.000 1.985 78 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 78 K C 2.149 178.801 176.600 0.087 0.000 1.047 78 K CA 1.676 58.016 56.287 0.089 0.000 0.932 78 K CB -0.205 32.326 32.500 0.050 0.000 0.716 78 K HN 0.331 nan 8.250 nan 0.000 0.439 79 Q N 0.373 120.215 119.800 0.070 0.000 2.077 79 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 79 Q C 1.922 177.931 176.000 0.014 0.000 0.989 79 Q CA 2.178 58.006 55.803 0.041 0.000 0.853 79 Q CB -0.001 28.760 28.738 0.038 0.000 0.907 79 Q HN 0.241 nan 8.270 nan 0.000 0.418 80 V N 0.069 119.983 119.914 -0.001 0.000 2.407 80 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 80 V C 1.483 177.417 176.094 -0.268 0.000 1.055 80 V CA 2.316 64.530 62.300 -0.143 0.000 1.049 80 V CB -0.674 31.017 31.823 -0.220 0.000 0.662 80 V HN 0.459 nan 8.190 nan 0.000 0.455 81 H N -1.662 117.396 119.070 -0.021 0.000 2.563 81 H HA 0.204 4.760 4.556 -0.000 0.000 0.264 81 H C 1.283 176.589 175.328 -0.036 0.000 0.957 81 H CA -0.234 55.787 56.048 -0.046 0.000 1.173 81 H CB 0.039 29.771 29.762 -0.050 0.000 1.420 81 H HN 0.443 nan 8.280 nan 0.000 0.551 82 Q N 0.329 120.167 119.800 0.064 0.000 2.349 82 Q HA 0.114 4.454 4.340 -0.000 0.000 0.287 82 Q C 0.851 176.867 176.000 0.026 0.000 1.044 82 Q CA 0.920 56.747 55.803 0.040 0.000 0.918 82 Q CB 0.340 29.095 28.738 0.029 0.000 1.242 82 Q HN 0.690 nan 8.270 nan 0.000 0.405 83 G N 2.908 111.727 108.800 0.031 0.000 2.148 83 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 83 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 83 G C 0.513 175.440 174.900 0.044 0.000 0.981 83 G CA 0.553 45.672 45.100 0.031 0.000 0.670 83 G HN 0.727 nan 8.290 nan 0.000 0.528 84 R N -0.182 120.353 120.500 0.058 0.000 2.334 84 R HA 0.395 4.735 4.340 -0.000 0.000 0.212 84 R C 1.949 178.358 176.300 0.183 0.000 0.897 84 R CA 0.493 56.658 56.100 0.109 0.000 1.056 84 R CB 0.367 30.704 30.300 0.061 0.000 1.046 84 R HN 1.208 nan 8.270 nan 0.000 0.513 85 G N 2.229 111.102 108.800 0.122 0.000 2.179 85 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 85 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 85 G C 0.185 175.190 174.900 0.175 0.000 1.010 85 G CA -0.020 45.171 45.100 0.151 0.000 0.736 85 G HN 0.259 nan 8.290 nan 0.000 0.513 86 I N 2.061 122.656 120.570 0.042 0.000 2.598 86 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 86 I C 1.482 177.712 176.117 0.187 0.000 1.140 86 I CA 0.764 62.043 61.300 -0.034 0.000 1.420 86 I CB 0.543 38.412 38.000 -0.218 0.000 1.387 86 I HN 0.352 nan 8.210 nan 0.000 0.553 87 T N 3.123 117.955 114.554 0.463 0.000 2.923 87 T HA 0.305 4.655 4.350 -0.000 0.000 0.281 87 T C 1.123 175.948 174.700 0.208 0.000 0.995 87 T CA -0.965 61.297 62.100 0.269 0.000 0.985 87 T CB 1.447 70.443 68.868 0.214 0.000 1.114 87 T HN 0.378 nan 8.240 nan 0.000 0.548 88 M N 0.263 119.939 119.600 0.126 0.000 2.213 88 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 88 M C 2.095 178.495 176.300 0.168 0.000 1.062 88 M CA 1.813 57.184 55.300 0.119 0.000 1.105 88 M CB -1.743 30.892 32.600 0.058 0.000 1.385 88 M HN 1.021 nan 8.290 nan 0.000 0.417 89 H N 0.078 119.159 119.070 0.019 0.000 2.290 89 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 89 H C 1.963 177.288 175.328 -0.004 0.000 1.087 89 H CA 2.302 58.326 56.048 -0.040 0.000 1.291 89 H CB -0.158 29.507 29.762 -0.163 0.000 1.369 89 H HN 0.409 nan 8.280 nan 0.000 0.492 90 H N -1.169 117.939 119.070 0.064 0.000 2.387 90 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 90 H C 2.183 177.523 175.328 0.020 0.000 1.090 90 H CA 1.421 57.470 56.048 0.003 0.000 1.332 90 H CB -0.754 29.038 29.762 0.049 0.000 1.386 90 H HN 0.455 nan 8.280 nan 0.000 0.516 91 F N 1.862 121.850 119.950 0.063 0.000 2.186 91 F HA -0.174 4.353 4.527 0.000 0.000 0.299 91 F C 2.463 178.273 175.800 0.017 0.000 1.090 91 F CA 0.987 58.999 58.000 0.021 0.000 1.307 91 F CB -0.017 38.976 39.000 -0.012 0.000 1.019 91 F HN -0.059 nan 8.300 nan 0.000 0.489 92 S N 1.177 116.970 115.700 0.156 0.000 2.356 92 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 92 S C 2.121 176.687 174.600 -0.056 0.000 1.032 92 S CA 1.493 59.722 58.200 0.049 0.000 1.005 92 S CB -0.643 62.594 63.200 0.062 0.000 0.867 92 S HN 0.369 nan 8.310 nan 0.000 0.449 93 L N 1.127 122.302 121.223 -0.080 0.000 2.013 93 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 93 L C 2.415 179.391 176.870 0.176 0.000 1.073 93 L CA 1.201 56.039 54.840 -0.003 0.000 0.753 93 L CB -0.931 41.145 42.059 0.027 0.000 0.890 93 L HN 0.218 nan 8.230 nan 0.000 0.432 94 V N 0.110 120.090 119.914 0.111 0.000 2.295 94 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 94 V C 2.784 178.949 176.094 0.117 0.000 1.049 94 V CA 1.827 64.227 62.300 0.166 0.000 1.024 94 V CB -0.871 30.980 31.823 0.046 0.000 0.648 94 V HN 0.503 nan 8.190 nan 0.000 0.447 95 A N 0.441 123.167 122.820 -0.156 0.000 1.908 95 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 95 A C 2.416 179.962 177.584 -0.063 0.000 1.181 95 A CA 2.095 54.027 52.037 -0.175 0.000 0.627 95 A CB -1.246 17.598 19.000 -0.259 0.000 0.818 95 A HN 0.550 nan 8.150 nan 0.000 0.445 96 G N -1.252 107.507 108.800 -0.069 0.000 2.418 96 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 96 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 96 G C 1.345 176.158 174.900 -0.145 0.000 1.158 96 G CA 1.290 46.311 45.100 -0.132 0.000 0.771 96 G HN 0.729 nan 8.290 nan 0.000 0.545 97 H N -0.702 118.388 119.070 0.034 0.000 2.423 97 H HA 0.067 4.623 4.556 -0.000 0.000 0.297 97 H C 2.230 177.635 175.328 0.128 0.000 1.075 97 H CA 0.969 57.063 56.048 0.075 0.000 1.342 97 H CB -0.024 29.772 29.762 0.057 0.000 1.395 97 H HN 0.311 nan 8.280 nan 0.000 0.530 98 L N 0.659 121.996 121.223 0.189 0.000 2.027 98 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 98 L C 2.336 179.149 176.870 -0.095 0.000 1.074 98 L CA 1.787 56.544 54.840 -0.138 0.000 0.745 98 L CB -0.990 40.845 42.059 -0.373 0.000 0.898 98 L HN 0.214 nan 8.230 nan 0.000 0.433 99 A N -0.684 122.101 122.820 -0.058 0.000 1.940 99 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 99 A C 1.982 179.538 177.584 -0.046 0.000 1.176 99 A CA 1.971 53.976 52.037 -0.053 0.000 0.631 99 A CB -0.855 18.116 19.000 -0.048 0.000 0.814 99 A HN 0.575 nan 8.150 nan 0.000 0.446 100 D N -0.054 120.324 120.400 -0.037 0.000 2.144 100 D HA 0.000 4.640 4.640 -0.000 0.000 0.200 100 D C 2.221 178.512 176.300 -0.015 0.000 0.978 100 D CA 1.412 55.395 54.000 -0.028 0.000 0.833 100 D CB -0.414 40.368 40.800 -0.031 0.000 0.961 100 D HN 0.432 nan 8.370 nan 0.000 0.470 101 A N 0.659 123.477 122.820 -0.003 0.000 1.930 101 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 101 A C 2.372 179.925 177.584 -0.052 0.000 1.175 101 A CA 0.744 52.771 52.037 -0.016 0.000 0.627 101 A CB -0.688 18.309 19.000 -0.006 0.000 0.815 101 A HN 0.173 nan 8.150 nan 0.000 0.443 102 L N -0.864 120.315 121.223 -0.074 0.000 2.046 102 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 102 L C 2.826 179.666 176.870 -0.049 0.000 1.077 102 L CA 1.756 56.551 54.840 -0.074 0.000 0.747 102 L CB -0.880 41.133 42.059 -0.077 0.000 0.896 102 L HN 0.331 nan 8.230 nan 0.000 0.432 103 T N -0.047 114.483 114.554 -0.040 0.000 2.684 103 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 103 T C 1.898 176.582 174.700 -0.027 0.000 1.036 103 T CA 1.555 63.637 62.100 -0.030 0.000 1.148 103 T CB -0.289 68.563 68.868 -0.028 0.000 0.863 103 T HN 0.462 nan 8.240 nan 0.000 0.436 104 A N 0.846 123.651 122.820 -0.025 0.000 2.121 104 A HA 0.293 4.613 4.320 -0.000 0.000 0.218 104 A C 2.304 179.874 177.584 -0.023 0.000 1.154 104 A CA 1.472 53.498 52.037 -0.020 0.000 0.679 104 A CB -0.586 18.405 19.000 -0.014 0.000 0.795 104 A HN 0.506 nan 8.150 nan 0.000 0.458 105 A N -2.002 120.799 122.820 -0.031 0.000 2.275 105 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 105 A C 1.656 179.220 177.584 -0.033 0.000 1.201 105 A CA 1.078 53.094 52.037 -0.035 0.000 0.843 105 A CB -0.635 18.336 19.000 -0.049 0.000 0.873 105 A HN 1.779 nan 8.150 nan 0.000 0.492 106 G N -1.289 107.493 108.800 -0.029 0.000 2.141 106 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.231 106 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.231 106 G C 0.117 175.001 174.900 -0.027 0.000 0.984 106 G CA 0.009 45.093 45.100 -0.025 0.000 0.660 106 G HN 0.746 nan 8.290 nan 0.000 0.525 107 V N 1.897 121.792 119.914 -0.032 0.000 2.521 107 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 107 V C -1.175 174.904 176.094 -0.024 0.000 1.034 107 V CA -1.057 61.224 62.300 -0.031 0.000 1.045 107 V CB 0.936 32.737 31.823 -0.037 0.000 0.974 107 V HN 0.168 nan 8.190 nan 0.000 0.480 108 P HA 0.038 nan 4.420 nan 0.000 0.261 108 P C 1.010 178.301 177.300 -0.015 0.000 1.173 108 P CA 0.432 63.523 63.100 -0.016 0.000 0.760 108 P CB 0.483 32.175 31.700 -0.013 0.000 0.783 109 S N 2.382 118.074 115.700 -0.014 0.000 2.389 109 S HA -0.264 4.206 4.470 -0.000 0.000 0.231 109 S C 1.492 176.086 174.600 -0.010 0.000 1.052 109 S CA 1.865 60.058 58.200 -0.013 0.000 1.053 109 S CB -0.517 62.676 63.200 -0.011 0.000 0.886 109 S HN 0.601 nan 8.310 nan 0.000 0.456 110 E N 0.231 120.426 120.200 -0.008 0.000 2.150 110 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 110 E C 2.191 178.789 176.600 -0.004 0.000 0.985 110 E CA 1.276 57.672 56.400 -0.005 0.000 0.814 110 E CB -0.369 29.328 29.700 -0.005 0.000 0.752 110 E HN 0.401 nan 8.360 nan 0.000 0.466 111 T N 0.306 114.856 114.554 -0.006 0.000 3.014 111 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 111 T C 1.791 176.489 174.700 -0.003 0.000 1.078 111 T CA 0.361 62.459 62.100 -0.004 0.000 1.135 111 T CB -0.034 68.830 68.868 -0.006 0.000 0.895 111 T HN 0.091 nan 8.240 nan 0.000 0.480 112 I N 1.317 121.882 120.570 -0.008 0.000 2.226 112 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 112 I C 2.665 178.779 176.117 -0.004 0.000 1.100 112 I CA 1.107 62.401 61.300 -0.010 0.000 1.374 112 I CB -0.744 37.245 38.000 -0.019 0.000 1.057 112 I HN 0.220 nan 8.210 nan 0.000 0.413 113 T N 0.040 114.592 114.554 -0.004 0.000 2.684 113 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 113 T C 1.820 176.522 174.700 0.003 0.000 1.036 113 T CA 1.689 63.788 62.100 -0.000 0.000 1.148 113 T CB -0.262 68.605 68.868 -0.002 0.000 0.863 113 T HN 0.411 nan 8.240 nan 0.000 0.436 114 E N 0.362 120.564 120.200 0.003 0.000 2.077 114 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 114 E C 2.167 178.771 176.600 0.007 0.000 0.989 114 E CA 0.990 57.393 56.400 0.004 0.000 0.800 114 E CB -0.228 29.474 29.700 0.004 0.000 0.746 114 E HN 0.489 nan 8.360 nan 0.000 0.452 115 I N 0.812 121.390 120.570 0.013 0.000 2.208 115 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 115 I C 2.342 178.470 176.117 0.018 0.000 1.097 115 I CA 0.981 62.296 61.300 0.024 0.000 1.363 115 I CB -0.178 37.851 38.000 0.048 0.000 1.051 115 I HN 0.209 nan 8.210 nan 0.000 0.413 116 L N 0.194 121.427 121.223 0.016 0.000 2.141 116 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 116 L C 2.581 179.467 176.870 0.026 0.000 1.094 116 L CA 1.269 56.121 54.840 0.019 0.000 0.763 116 L CB -0.954 41.113 42.059 0.014 0.000 0.908 116 L HN 0.323 nan 8.230 nan 0.000 0.437 117 G N -0.736 108.074 108.800 0.016 0.000 2.471 117 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 117 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 117 G C 1.520 176.424 174.900 0.007 0.000 1.125 117 G CA 0.697 45.805 45.100 0.014 0.000 0.775 117 G HN 0.217 nan 8.290 nan 0.000 0.548 118 V N 0.849 120.761 119.914 -0.004 0.000 2.535 118 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 118 V C 2.553 178.635 176.094 -0.019 0.000 1.045 118 V CA 0.700 62.984 62.300 -0.027 0.000 1.058 118 V CB -0.077 31.713 31.823 -0.055 0.000 0.689 118 V HN 0.206 nan 8.190 nan 0.000 0.461 119 I N 0.786 121.353 120.570 -0.005 0.000 2.480 119 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 119 I C 2.630 178.856 176.117 0.181 0.000 1.124 119 I CA 1.311 62.628 61.300 0.027 0.000 1.444 119 I CB -1.593 36.392 38.000 -0.026 0.000 1.098 119 I HN 0.230 nan 8.210 nan 0.000 0.428 120 A N 1.717 124.635 122.820 0.163 0.000 1.908 120 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 120 A C 0.126 177.767 177.584 0.095 0.000 1.181 120 A CA 1.607 53.785 52.037 0.235 0.000 0.627 120 A CB -2.049 17.033 19.000 0.136 0.000 0.818 120 A HN 0.282 nan 8.150 nan 0.000 0.445 121 P HA -0.127 nan 4.420 nan 0.000 0.221 121 P C 1.063 178.317 177.300 -0.075 0.000 1.145 121 P CA 0.787 63.869 63.100 -0.031 0.000 0.795 121 P CB -0.178 31.514 31.700 -0.012 0.000 0.775 122 L N -1.653 119.559 121.223 -0.019 0.000 2.551 122 L HA -0.038 4.302 4.340 -0.000 0.000 0.228 122 L C 2.316 178.998 176.870 -0.313 0.000 1.153 122 L CA 0.599 55.413 54.840 -0.044 0.000 0.851 122 L CB -0.972 41.151 42.059 0.106 0.000 0.959 122 L HN -0.034 nan 8.230 nan 0.000 0.451 123 A N 0.633 122.993 122.820 -0.768 0.000 1.986 123 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 123 A C 2.387 179.650 177.584 -0.535 0.000 1.171 123 A CA 2.107 53.389 52.037 -1.258 0.000 0.640 123 A CB -0.852 17.462 19.000 -1.143 0.000 0.811 123 A HN 0.347 nan 8.150 nan 0.000 0.451 124 V N -1.635 118.091 119.914 -0.313 0.000 2.407 124 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 124 V C 1.703 177.714 176.094 -0.137 0.000 1.055 124 V CA 2.598 64.791 62.300 -0.179 0.000 1.049 124 V CB -1.096 30.660 31.823 -0.112 0.000 0.662 124 V HN 0.470 nan 8.190 nan 0.000 0.455 125 D N 0.655 120.977 120.400 -0.131 0.000 2.120 125 D HA -0.029 4.611 4.640 -0.000 0.000 0.202 125 D C 2.180 178.432 176.300 -0.081 0.000 0.972 125 D CA 1.464 55.422 54.000 -0.069 0.000 0.837 125 D CB -0.226 40.554 40.800 -0.034 0.000 0.989 125 D HN 0.373 nan 8.370 nan 0.000 0.469 126 V N 0.676 120.487 119.914 -0.171 0.000 2.379 126 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 126 V C 2.250 178.283 176.094 -0.102 0.000 1.044 126 V CA 2.015 64.187 62.300 -0.213 0.000 1.036 126 V CB -0.702 30.948 31.823 -0.289 0.000 0.664 126 V HN 0.396 nan 8.190 nan 0.000 0.453 127 T N -3.924 110.552 114.554 -0.131 0.000 3.122 127 T HA 0.225 4.575 4.350 -0.000 0.000 0.250 127 T C 0.553 175.228 174.700 -0.041 0.000 1.067 127 T CA 0.292 62.355 62.100 -0.061 0.000 0.966 127 T CB 0.358 69.181 68.868 -0.076 0.000 1.002 127 T HN 0.219 nan 8.240 nan 0.000 0.542 128 S N -0.814 114.857 115.700 -0.048 0.000 2.595 128 S HA 0.770 5.240 4.470 -0.000 0.000 0.281 128 S C -0.141 174.452 174.600 -0.011 0.000 1.117 128 S CA -0.538 57.644 58.200 -0.030 0.000 0.873 128 S CB 1.591 64.761 63.200 -0.050 0.000 1.108 128 S HN 0.610 nan 8.310 nan 0.000 0.477 129 G N 0.000 108.798 108.800 -0.004 0.000 5.446 129 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 129 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 129 G CA 0.000 45.102 45.100 0.003 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925