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 3c85_1_C DATA FIRST_RESID 30 DATA SEQUENCE LINPGHAQVL ILGXGRIGTG AYDELRARYG KISLGIEIRE EAAQQHRSEG DATA SEQUENCE RNVISGDATD PDFWERILDT GHVKLVLLAX PHHQGNQTAL EQLQRRNYKG DATA SEQUENCE QIAAIAEYPD QLEGLLESGV DAAFNIYSEA GSGFARHVCK QLEPQF 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.873 176.870 0.004 0.000 1.165 30 L CA 0.000 54.855 54.840 0.025 0.000 0.813 30 L CB 0.000 42.083 42.059 0.039 0.000 0.961 31 I N 0.213 120.776 120.570 -0.012 0.000 2.163 31 I HA -0.170 3.999 4.170 -0.001 0.000 0.243 31 I C 0.702 176.783 176.117 -0.059 0.000 1.085 31 I CA 1.378 62.658 61.300 -0.033 0.000 1.347 31 I CB 0.068 38.043 38.000 -0.043 0.000 1.044 31 I HN 0.458 nan 8.210 nan 0.000 0.408 32 N N 0.744 119.393 118.700 -0.085 0.000 2.564 32 N HA 0.292 5.031 4.740 -0.001 0.000 0.248 32 N C -2.591 172.915 175.510 -0.007 0.000 0.986 32 N CA -2.044 50.921 53.050 -0.141 0.000 0.921 32 N CB 1.123 39.356 38.487 -0.424 0.000 1.136 32 N HN -0.178 nan 8.380 nan 0.000 0.509 33 P HA 0.182 nan 4.420 nan 0.000 0.267 33 P C 0.734 178.133 177.300 0.165 0.000 1.200 33 P CA 0.468 63.614 63.100 0.077 0.000 0.772 33 P CB 0.624 32.356 31.700 0.053 0.000 0.855 34 G N 1.284 110.154 108.800 0.118 0.000 2.176 34 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.253 34 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.253 34 G C 0.649 175.561 174.900 0.020 0.000 0.979 34 G CA -0.170 44.981 45.100 0.085 0.000 0.641 34 G HN 0.727 nan 8.290 nan 0.000 0.530 35 H N 0.480 119.518 119.070 -0.055 0.000 2.487 35 H HA 0.539 5.094 4.556 -0.001 0.000 0.290 35 H C 1.580 176.876 175.328 -0.054 0.000 1.081 35 H CA 0.215 56.158 56.048 -0.175 0.000 1.116 35 H CB 0.554 30.116 29.762 -0.334 0.000 1.560 35 H HN 0.657 nan 8.280 nan 0.000 0.548 36 A N 1.210 124.071 122.820 0.069 0.000 2.565 36 A HA -0.054 4.265 4.320 -0.001 0.000 0.237 36 A C 1.082 178.700 177.584 0.057 0.000 1.053 36 A CA 0.183 52.248 52.037 0.047 0.000 0.755 36 A CB 0.365 19.386 19.000 0.034 0.000 0.980 36 A HN 0.530 nan 8.150 nan 0.000 0.506 37 Q N 0.974 120.790 119.800 0.027 0.000 2.402 37 Q HA 0.166 4.506 4.340 -0.001 0.000 0.206 37 Q C -0.409 175.599 176.000 0.013 0.000 0.919 37 Q CA 0.449 56.268 55.803 0.026 0.000 0.923 37 Q CB 0.467 29.195 28.738 -0.017 0.000 1.048 37 Q HN 0.555 nan 8.270 nan 0.000 0.515 38 V N 1.394 121.301 119.914 -0.010 0.000 2.540 38 V HA 0.356 4.475 4.120 -0.001 0.000 0.302 38 V C -0.654 175.446 176.094 0.011 0.000 1.035 38 V CA -0.640 61.656 62.300 -0.007 0.000 0.873 38 V CB 2.033 33.824 31.823 -0.052 0.000 0.992 38 V HN 0.155 nan 8.190 nan 0.000 0.428 39 L N 5.553 126.792 121.223 0.026 0.000 2.313 39 L HA 0.606 4.946 4.340 -0.001 0.000 0.283 39 L C -0.778 176.115 176.870 0.038 0.000 1.013 39 L CA -0.415 54.437 54.840 0.020 0.000 0.816 39 L CB 1.725 43.785 42.059 0.002 0.000 1.236 39 L HN 0.525 nan 8.230 nan 0.000 0.419 40 I N 5.312 125.910 120.570 0.048 0.000 2.354 40 I HA 0.298 4.468 4.170 -0.001 0.000 0.286 40 I C -0.473 175.674 176.117 0.050 0.000 1.007 40 I CA -0.432 60.903 61.300 0.059 0.000 1.167 40 I CB 1.401 39.452 38.000 0.086 0.000 1.320 40 I HN 0.370 nan 8.210 nan 0.000 0.458 41 L N 7.037 128.297 121.223 0.061 0.000 2.259 41 L HA 0.722 5.061 4.340 -0.001 0.000 0.288 41 L C 0.723 177.630 176.870 0.063 0.000 1.051 41 L CA -0.242 54.638 54.840 0.066 0.000 0.824 41 L CB 0.593 42.718 42.059 0.111 0.000 1.206 41 L HN 0.918 nan 8.230 nan 0.000 0.429 45 R N -0.594 119.951 120.500 0.076 0.000 2.120 45 R HA 0.019 4.359 4.340 -0.001 0.000 0.234 45 R C 2.435 178.770 176.300 0.058 0.000 1.123 45 R CA 1.485 57.626 56.100 0.068 0.000 0.975 45 R CB -0.322 30.008 30.300 0.051 0.000 0.866 45 R HN 0.522 nan 8.270 nan 0.000 0.446 46 I N -0.052 120.546 120.570 0.046 0.000 2.113 46 I HA -0.188 3.982 4.170 -0.001 0.000 0.238 46 I C 2.637 178.776 176.117 0.037 0.000 1.070 46 I CA 1.601 62.918 61.300 0.028 0.000 1.332 46 I CB -0.945 37.060 38.000 0.009 0.000 1.044 46 I HN 0.270 nan 8.210 nan 0.000 0.402 47 G N 0.393 109.218 108.800 0.042 0.000 2.469 47 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 47 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 47 G C 1.652 176.584 174.900 0.054 0.000 1.150 47 G CA 1.644 46.769 45.100 0.042 0.000 0.763 47 G HN 0.329 nan 8.290 nan 0.000 0.561 48 T N 0.910 115.487 114.554 0.039 0.000 2.746 48 T HA -0.023 4.327 4.350 -0.001 0.000 0.267 48 T C 2.509 177.273 174.700 0.107 0.000 1.039 48 T CA 1.415 63.542 62.100 0.045 0.000 1.142 48 T CB -0.607 68.323 68.868 0.103 0.000 0.866 48 T HN 0.366 nan 8.240 nan 0.000 0.444 49 G N 1.225 110.075 108.800 0.084 0.000 2.440 49 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.218 49 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.218 49 G C 1.835 176.775 174.900 0.067 0.000 1.154 49 G CA 0.949 46.093 45.100 0.074 0.000 0.767 49 G HN 0.584 nan 8.290 nan 0.000 0.552 50 A N -0.077 122.779 122.820 0.060 0.000 1.902 50 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 50 A C 2.182 179.809 177.584 0.072 0.000 1.181 50 A CA 1.682 53.745 52.037 0.043 0.000 0.623 50 A CB -0.730 18.288 19.000 0.030 0.000 0.818 50 A HN 0.502 nan 8.150 nan 0.000 0.443 51 Y N 1.149 121.441 120.300 -0.013 0.000 2.097 51 Y HA -0.287 4.263 4.550 -0.001 0.000 0.282 51 Y C 1.948 177.851 175.900 0.004 0.000 1.152 51 Y CA 2.243 60.335 58.100 -0.014 0.000 1.136 51 Y CB -0.152 38.276 38.460 -0.054 0.000 0.975 51 Y HN 0.351 nan 8.280 nan 0.000 0.498 52 D N -0.056 120.515 120.400 0.285 0.000 2.144 52 D HA -0.181 4.458 4.640 -0.001 0.000 0.199 52 D C 2.004 178.332 176.300 0.047 0.000 0.984 52 D CA 1.592 55.704 54.000 0.187 0.000 0.834 52 D CB -0.327 40.572 40.800 0.164 0.000 0.955 52 D HN 0.466 nan 8.370 nan 0.000 0.465 53 E N 0.636 120.848 120.200 0.020 0.000 2.047 53 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 53 E C 2.183 178.764 176.600 -0.033 0.000 0.987 53 E CA 0.686 57.073 56.400 -0.022 0.000 0.799 53 E CB -0.355 29.330 29.700 -0.026 0.000 0.752 53 E HN 0.231 nan 8.360 nan 0.000 0.449 54 L N 0.079 121.290 121.223 -0.020 0.000 2.083 54 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 54 L C 2.785 179.655 176.870 -0.001 0.000 1.083 54 L CA 1.585 56.453 54.840 0.045 0.000 0.752 54 L CB -0.451 41.613 42.059 0.008 0.000 0.899 54 L HN 0.144 nan 8.230 nan 0.000 0.433 55 R N 0.668 121.094 120.500 -0.123 0.000 2.081 55 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 55 R C 2.331 178.601 176.300 -0.050 0.000 1.131 55 R CA 1.512 57.547 56.100 -0.107 0.000 0.960 55 R CB -0.338 29.894 30.300 -0.113 0.000 0.856 55 R HN 0.282 nan 8.270 nan 0.000 0.436 56 A N 0.801 123.590 122.820 -0.053 0.000 1.908 56 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 56 A C 2.254 179.765 177.584 -0.122 0.000 1.181 56 A CA 1.718 53.715 52.037 -0.065 0.000 0.627 56 A CB -0.565 18.398 19.000 -0.061 0.000 0.818 56 A HN 0.474 nan 8.150 nan 0.000 0.445 57 R N -2.557 117.822 120.500 -0.202 0.000 2.066 57 R HA -0.007 4.332 4.340 -0.001 0.000 0.224 57 R C 1.189 177.203 176.300 -0.477 0.000 1.122 57 R CA 1.343 57.187 56.100 -0.427 0.000 0.974 57 R CB -0.111 29.767 30.300 -0.703 0.000 0.871 57 R HN 0.560 nan 8.270 nan 0.000 0.435 58 Y N -0.605 119.662 120.300 -0.055 0.000 2.481 58 Y HA 0.383 4.932 4.550 -0.001 0.000 0.247 58 Y C 1.043 176.913 175.900 -0.051 0.000 1.151 58 Y CA 0.196 58.267 58.100 -0.049 0.000 1.238 58 Y CB 1.019 39.447 38.460 -0.053 0.000 1.179 58 Y HN 0.383 nan 8.280 nan 0.000 0.524 59 G N 1.230 110.066 108.800 0.059 0.000 2.562 59 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.250 59 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.250 59 G C -0.112 174.792 174.900 0.007 0.000 1.269 59 G CA -0.493 44.623 45.100 0.026 0.000 0.919 59 G HN 0.207 nan 8.290 nan 0.000 0.574 60 K N 1.271 121.674 120.400 0.005 0.000 2.333 60 K HA 0.360 4.680 4.320 -0.001 0.000 0.241 60 K C 1.241 177.833 176.600 -0.014 0.000 1.193 60 K CA 0.419 56.701 56.287 -0.009 0.000 1.142 60 K CB -0.261 32.253 32.500 0.024 0.000 1.731 60 K HN 0.557 nan 8.250 nan 0.000 0.344 61 I N -3.113 117.432 120.570 -0.041 0.000 4.082 61 I HA 0.177 4.346 4.170 -0.001 0.000 0.337 61 I C -0.022 176.061 176.117 -0.058 0.000 1.352 61 I CA -0.343 60.933 61.300 -0.040 0.000 1.097 61 I CB 0.904 38.873 38.000 -0.053 0.000 1.048 61 I HN -0.111 nan 8.210 nan 0.000 0.393 62 S N 1.962 117.604 115.700 -0.096 0.000 2.537 62 S HA 0.728 5.197 4.470 -0.001 0.000 0.301 62 S C -0.928 173.696 174.600 0.041 0.000 1.092 62 S CA -0.516 57.632 58.200 -0.086 0.000 1.048 62 S CB 2.426 65.468 63.200 -0.264 0.000 1.053 62 S HN 0.282 nan 8.310 nan 0.000 0.501 63 L N 2.367 123.634 121.223 0.073 0.000 2.381 63 L HA 0.784 5.124 4.340 -0.001 0.000 0.274 63 L C 0.015 176.952 176.870 0.112 0.000 0.988 63 L CA -0.099 54.806 54.840 0.109 0.000 0.824 63 L CB 1.021 43.106 42.059 0.044 0.000 1.263 63 L HN 0.717 nan 8.230 nan 0.000 0.410 64 G N 5.669 114.545 108.800 0.127 0.000 2.367 64 G HA2 0.602 4.561 3.960 -0.001 0.000 0.314 64 G HA3 0.602 4.561 3.960 -0.001 0.000 0.314 64 G C -0.882 174.021 174.900 0.006 0.000 1.130 64 G CA -0.472 44.655 45.100 0.045 0.000 0.864 64 G HN 0.470 nan 8.290 nan 0.000 0.486 65 I N 1.189 121.764 120.570 0.009 0.000 2.406 65 I HA 0.449 4.619 4.170 -0.001 0.000 0.290 65 I C -0.609 175.512 176.117 0.005 0.000 0.999 65 I CA -1.065 60.250 61.300 0.024 0.000 1.124 65 I CB 1.640 39.669 38.000 0.048 0.000 1.289 65 I HN 0.489 nan 8.210 nan 0.000 0.441 66 E N 5.271 125.466 120.200 -0.007 0.000 2.274 66 E HA 0.353 4.703 4.350 -0.001 0.000 0.269 66 E C -0.041 176.535 176.600 -0.041 0.000 0.891 66 E CA -0.424 55.975 56.400 -0.001 0.000 0.784 66 E CB 1.675 31.400 29.700 0.043 0.000 1.225 66 E HN 0.576 nan 8.360 nan 0.000 0.412 67 I N 3.082 123.624 120.570 -0.047 0.000 2.394 67 I HA 0.015 4.184 4.170 -0.001 0.000 0.251 67 I C 0.548 176.625 176.117 -0.065 0.000 1.136 67 I CA 0.527 61.778 61.300 -0.083 0.000 1.425 67 I CB 0.220 38.181 38.000 -0.066 0.000 1.079 67 I HN 0.373 nan 8.210 nan 0.000 0.425 68 R N 1.306 121.786 120.500 -0.033 0.000 2.288 68 R HA -0.033 4.307 4.340 -0.001 0.000 0.330 68 R C 1.101 177.384 176.300 -0.029 0.000 1.069 68 R CA -0.030 56.053 56.100 -0.029 0.000 0.941 68 R CB 0.821 31.111 30.300 -0.016 0.000 0.998 68 R HN 0.214 nan 8.270 nan 0.000 0.452 69 E N 3.310 123.487 120.200 -0.038 0.000 2.085 69 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 69 E C 1.532 178.115 176.600 -0.027 0.000 0.994 69 E CA 1.892 58.272 56.400 -0.034 0.000 0.801 69 E CB 0.136 29.813 29.700 -0.038 0.000 0.743 69 E HN 0.673 nan 8.360 nan 0.000 0.453 70 E N -0.264 119.918 120.200 -0.031 0.000 2.058 70 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 70 E C 1.974 178.543 176.600 -0.051 0.000 0.997 70 E CA 1.455 57.833 56.400 -0.038 0.000 0.801 70 E CB -0.381 29.296 29.700 -0.038 0.000 0.746 70 E HN 0.365 nan 8.360 nan 0.000 0.450 71 A N 1.051 123.842 122.820 -0.048 0.000 1.902 71 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 71 A C 2.413 179.981 177.584 -0.026 0.000 1.181 71 A CA 1.962 53.957 52.037 -0.070 0.000 0.623 71 A CB -0.851 18.139 19.000 -0.018 0.000 0.818 71 A HN 0.456 nan 8.150 nan 0.000 0.443 72 A N -1.295 121.544 122.820 0.032 0.000 1.898 72 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 72 A C 2.122 179.730 177.584 0.040 0.000 1.181 72 A CA 1.568 53.649 52.037 0.072 0.000 0.620 72 A CB -0.414 18.604 19.000 0.030 0.000 0.819 72 A HN 0.482 nan 8.150 nan 0.000 0.442 73 Q N -0.625 119.174 119.800 -0.002 0.000 2.119 73 Q HA -0.205 4.135 4.340 -0.001 0.000 0.201 73 Q C 2.121 178.103 176.000 -0.030 0.000 0.972 73 Q CA 1.760 57.557 55.803 -0.011 0.000 0.847 73 Q CB -0.412 28.315 28.738 -0.019 0.000 0.903 73 Q HN 0.878 nan 8.270 nan 0.000 0.433 74 Q N -0.460 119.296 119.800 -0.074 0.000 2.084 74 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 74 Q C 1.935 177.858 176.000 -0.129 0.000 0.978 74 Q CA 0.964 56.695 55.803 -0.119 0.000 0.844 74 Q CB 0.088 28.718 28.738 -0.181 0.000 0.898 74 Q HN 0.458 nan 8.270 nan 0.000 0.426 75 H N 0.253 119.284 119.070 -0.065 0.000 2.352 75 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 75 H C 2.134 177.408 175.328 -0.090 0.000 1.097 75 H CA 1.655 57.643 56.048 -0.100 0.000 1.311 75 H CB 0.089 29.768 29.762 -0.137 0.000 1.377 75 H HN 0.274 nan 8.280 nan 0.000 0.504 76 R N 0.081 120.616 120.500 0.060 0.000 2.081 76 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 76 R C 2.605 178.913 176.300 0.013 0.000 1.131 76 R CA 1.308 57.424 56.100 0.026 0.000 0.960 76 R CB -0.132 30.181 30.300 0.021 0.000 0.856 76 R HN 0.103 nan 8.270 nan 0.000 0.436 77 S N 1.170 116.870 115.700 0.000 0.000 2.400 77 S HA -0.138 4.331 4.470 -0.001 0.000 0.232 77 S C 1.376 175.975 174.600 -0.002 0.000 1.025 77 S CA 1.282 59.479 58.200 -0.006 0.000 0.993 77 S CB -0.091 63.097 63.200 -0.019 0.000 0.808 77 S HN 0.398 nan 8.310 nan 0.000 0.478 78 E N 0.076 120.275 120.200 -0.002 0.000 2.502 78 E HA 0.209 4.559 4.350 -0.001 0.000 0.194 78 E C 1.235 177.848 176.600 0.022 0.000 1.062 78 E CA 0.268 56.673 56.400 0.007 0.000 0.867 78 E CB -0.047 29.656 29.700 0.004 0.000 0.888 78 E HN 0.534 nan 8.360 nan 0.000 0.510 79 G N 1.809 110.622 108.800 0.022 0.000 2.157 79 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.248 79 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.248 79 G C 0.120 175.044 174.900 0.039 0.000 0.979 79 G CA -0.153 44.967 45.100 0.035 0.000 0.650 79 G HN 0.162 nan 8.290 nan 0.000 0.529 80 R N -0.203 120.285 120.500 -0.020 0.000 2.457 80 R HA 0.405 4.745 4.340 -0.001 0.000 0.284 80 R C -0.086 176.174 176.300 -0.066 0.000 1.024 80 R CA -0.738 55.275 56.100 -0.146 0.000 1.025 80 R CB 0.488 30.436 30.300 -0.587 0.000 1.063 80 R HN 0.116 nan 8.270 nan 0.000 0.493 81 N N 1.816 120.559 118.700 0.072 0.000 2.508 81 N HA 0.119 4.858 4.740 -0.001 0.000 0.253 81 N C -1.556 173.985 175.510 0.053 0.000 1.145 81 N CA -0.013 53.105 53.050 0.113 0.000 0.973 81 N CB 0.449 39.057 38.487 0.202 0.000 1.305 81 N HN 0.233 nan 8.380 nan 0.000 0.506 82 V N 4.578 124.487 119.914 -0.009 0.000 2.760 82 V HA 0.515 4.634 4.120 -0.001 0.000 0.309 82 V C 0.066 176.170 176.094 0.015 0.000 1.077 82 V CA -0.927 61.354 62.300 -0.032 0.000 0.910 82 V CB 1.661 33.421 31.823 -0.104 0.000 1.008 82 V HN 0.482 nan 8.190 nan 0.000 0.424 83 I N 1.262 121.850 120.570 0.031 0.000 3.002 83 I HA 0.902 5.071 4.170 -0.001 0.000 0.310 83 I C 0.106 176.243 176.117 0.034 0.000 1.087 83 I CA -0.591 60.738 61.300 0.049 0.000 1.017 83 I CB 2.525 40.576 38.000 0.086 0.000 1.226 83 I HN 0.626 nan 8.210 nan 0.000 0.443 84 S N 2.172 117.873 115.700 0.002 0.000 2.616 84 S HA 0.966 5.435 4.470 -0.001 0.000 0.277 84 S C -0.037 174.434 174.600 -0.215 0.000 1.234 84 S CA 0.036 58.192 58.200 -0.073 0.000 1.028 84 S CB 1.252 64.407 63.200 -0.074 0.000 0.988 84 S HN 1.556 nan 8.310 nan 0.000 0.522 85 G N 0.330 108.894 108.800 -0.394 0.000 2.321 85 G HA2 0.349 4.308 3.960 -0.001 0.000 0.298 85 G HA3 0.349 4.308 3.960 -0.001 0.000 0.298 85 G C -2.348 172.138 174.900 -0.689 0.000 1.385 85 G CA -0.768 43.738 45.100 -0.991 0.000 0.856 85 G HN 0.759 nan 8.290 nan 0.000 0.584 86 D N 0.126 120.065 120.400 -0.767 0.000 2.441 86 D HA 0.587 5.226 4.640 -0.001 0.000 0.231 86 D C 1.103 177.354 176.300 -0.083 0.000 1.073 86 D CA 0.188 54.013 54.000 -0.291 0.000 0.850 86 D CB 1.372 42.054 40.800 -0.197 0.000 1.062 86 D HN 0.691 nan 8.370 nan 0.000 0.524 87 A N 2.776 125.616 122.820 0.034 0.000 2.239 87 A HA -0.044 4.276 4.320 -0.001 0.000 0.209 87 A C 1.659 179.486 177.584 0.406 0.000 1.171 87 A CA 1.376 53.528 52.037 0.191 0.000 0.768 87 A CB -0.446 18.663 19.000 0.181 0.000 0.790 87 A HN 0.589 nan 8.150 nan 0.000 0.478 88 T N -3.308 111.393 114.554 0.245 0.000 3.086 88 T HA 0.136 4.485 4.350 -0.001 0.000 0.250 88 T C 0.110 174.953 174.700 0.238 0.000 1.074 88 T CA 0.318 62.560 62.100 0.237 0.000 0.988 88 T CB -0.192 68.755 68.868 0.132 0.000 0.988 88 T HN 0.232 nan 8.240 nan 0.000 0.530 89 D N 2.728 123.287 120.400 0.266 0.000 2.317 89 D HA 0.299 4.939 4.640 -0.001 0.000 0.234 89 D C -1.326 175.188 176.300 0.355 0.000 1.112 89 D CA -2.740 51.395 54.000 0.225 0.000 0.840 89 D CB 1.971 42.849 40.800 0.130 0.000 1.078 89 D HN -0.038 nan 8.370 nan 0.000 0.486 90 P HA -0.143 nan 4.420 nan 0.000 0.218 90 P C 0.496 177.947 177.300 0.252 0.000 1.148 90 P CA 0.932 64.186 63.100 0.257 0.000 0.822 90 P CB 0.482 32.258 31.700 0.127 0.000 0.784 91 D N -1.096 119.423 120.400 0.199 0.000 2.144 91 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 91 D C 1.792 178.206 176.300 0.190 0.000 0.978 91 D CA 0.742 54.838 54.000 0.161 0.000 0.833 91 D CB -0.770 40.103 40.800 0.120 0.000 0.961 91 D HN 0.120 nan 8.370 nan 0.000 0.470 92 F N 0.272 120.241 119.950 0.032 0.000 2.146 92 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 92 F C 1.898 177.630 175.800 -0.113 0.000 1.096 92 F CA 1.017 58.973 58.000 -0.072 0.000 1.275 92 F CB -0.518 38.394 39.000 -0.147 0.000 1.008 92 F HN -0.067 nan 8.300 nan 0.000 0.480 93 W N 0.890 122.185 121.300 -0.008 0.000 2.333 93 W HA -0.203 4.457 4.660 -0.001 0.000 0.316 93 W C 2.702 179.149 176.519 -0.120 0.000 1.215 93 W CA 1.941 59.220 57.345 -0.109 0.000 1.278 93 W CB -0.795 28.643 29.460 -0.036 0.000 1.154 93 W HN 0.063 nan 8.180 nan 0.000 0.486 94 E N 0.170 120.476 120.200 0.177 0.000 2.072 94 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 94 E C 2.303 178.910 176.600 0.010 0.000 0.985 94 E CA 1.269 57.719 56.400 0.084 0.000 0.801 94 E CB -0.122 29.626 29.700 0.080 0.000 0.750 94 E HN 0.143 nan 8.360 nan 0.000 0.452 95 R N -0.503 119.987 120.500 -0.018 0.000 2.100 95 R HA -0.007 4.333 4.340 -0.001 0.000 0.220 95 R C 1.555 177.780 176.300 -0.126 0.000 1.091 95 R CA 0.938 57.011 56.100 -0.044 0.000 0.986 95 R CB 0.278 30.580 30.300 0.003 0.000 0.888 95 R HN 0.212 nan 8.270 nan 0.000 0.444 96 I N -0.691 119.707 120.570 -0.288 0.000 3.650 96 I HA -0.020 4.150 4.170 -0.001 0.000 0.261 96 I C 1.934 177.784 176.117 -0.445 0.000 1.154 96 I CA 0.480 61.528 61.300 -0.421 0.000 1.418 96 I CB -0.842 36.708 38.000 -0.749 0.000 1.539 96 I HN 0.102 nan 8.210 nan 0.000 0.449 97 L N 0.541 121.393 121.223 -0.618 0.000 2.179 97 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 97 L C 0.694 177.463 176.870 -0.169 0.000 1.096 97 L CA 0.774 55.296 54.840 -0.529 0.000 0.779 97 L CB -0.247 41.198 42.059 -1.022 0.000 0.922 97 L HN 0.174 nan 8.230 nan 0.000 0.443 98 D N 0.616 121.004 120.400 -0.020 0.000 2.551 98 D HA -0.012 4.628 4.640 -0.001 0.000 0.223 98 D C 1.314 177.586 176.300 -0.046 0.000 1.144 98 D CA 0.130 54.170 54.000 0.066 0.000 1.025 98 D CB 0.607 41.481 40.800 0.124 0.000 1.085 98 D HN 0.179 nan 8.370 nan 0.000 0.506 99 T N -0.888 113.608 114.554 -0.098 0.000 3.067 99 T HA 0.214 4.563 4.350 -0.001 0.000 0.257 99 T C 1.628 176.068 174.700 -0.433 0.000 1.105 99 T CA 0.480 62.451 62.100 -0.215 0.000 1.104 99 T CB 0.221 68.996 68.868 -0.155 0.000 0.925 99 T HN 0.365 nan 8.240 nan 0.000 0.498 100 G N 1.279 109.906 108.800 -0.287 0.000 2.176 100 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.253 100 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.253 100 G C 0.669 175.364 174.900 -0.342 0.000 0.979 100 G CA 0.403 45.319 45.100 -0.307 0.000 0.641 100 G HN 0.639 nan 8.290 nan 0.000 0.530 101 H N -0.676 118.379 119.070 -0.025 0.000 2.622 101 H HA 0.341 4.896 4.556 -0.001 0.000 0.269 101 H C 1.154 176.498 175.328 0.028 0.000 0.977 101 H CA 0.426 56.462 56.048 -0.020 0.000 1.179 101 H CB 0.466 30.177 29.762 -0.086 0.000 1.458 101 H HN 0.303 nan 8.280 nan 0.000 0.531 102 V N 2.662 122.665 119.914 0.149 0.000 2.455 102 V HA 0.026 4.145 4.120 -0.001 0.000 0.273 102 V C 1.047 177.281 176.094 0.233 0.000 1.045 102 V CA 0.270 62.681 62.300 0.186 0.000 0.976 102 V CB 1.511 33.454 31.823 0.199 0.000 0.993 102 V HN 0.267 nan 8.190 nan 0.000 0.475 103 K N 3.747 124.236 120.400 0.150 0.000 2.348 103 K HA 0.333 4.652 4.320 -0.001 0.000 0.194 103 K C -0.284 176.402 176.600 0.143 0.000 1.052 103 K CA 0.095 56.438 56.287 0.092 0.000 1.004 103 K CB 0.610 33.119 32.500 0.015 0.000 0.873 103 K HN 0.428 nan 8.250 nan 0.000 0.523 104 L N 0.506 121.829 121.223 0.168 0.000 2.482 104 L HA 0.380 4.719 4.340 -0.001 0.000 0.263 104 L C -1.769 175.183 176.870 0.137 0.000 0.957 104 L CA -0.765 54.169 54.840 0.157 0.000 0.836 104 L CB 2.357 44.448 42.059 0.054 0.000 1.324 104 L HN -0.309 nan 8.230 nan 0.000 0.406 105 V N 5.691 125.685 119.914 0.133 0.000 2.487 105 V HA 0.513 4.632 4.120 -0.001 0.000 0.298 105 V C -0.346 175.795 176.094 0.079 0.000 1.028 105 V CA -0.527 61.813 62.300 0.066 0.000 0.860 105 V CB 1.763 33.573 31.823 -0.023 0.000 0.991 105 V HN 0.614 nan 8.190 nan 0.000 0.427 106 L N 5.774 127.039 121.223 0.071 0.000 2.282 106 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 106 L C -0.588 176.327 176.870 0.075 0.000 1.033 106 L CA -0.485 54.398 54.840 0.073 0.000 0.807 106 L CB 1.458 43.551 42.059 0.057 0.000 1.209 106 L HN 0.418 nan 8.230 nan 0.000 0.423 107 L N 3.994 125.263 121.223 0.077 0.000 2.259 107 L HA 0.646 4.986 4.340 -0.001 0.000 0.288 107 L C 0.259 177.164 176.870 0.059 0.000 1.051 107 L CA -0.077 54.807 54.840 0.074 0.000 0.824 107 L CB 1.090 43.190 42.059 0.068 0.000 1.206 107 L HN 0.741 nan 8.230 nan 0.000 0.429 111 H N -0.415 118.637 119.070 -0.029 0.000 2.616 111 H HA 0.542 5.097 4.556 -0.001 0.000 0.353 111 H C -0.078 175.204 175.328 -0.076 0.000 1.170 111 H CA -0.100 55.859 56.048 -0.148 0.000 1.212 111 H CB 0.637 30.217 29.762 -0.303 0.000 1.653 111 H HN 0.003 nan 8.280 nan 0.000 0.537 112 H N 0.232 119.408 119.070 0.178 0.000 2.791 112 H HA -0.235 4.320 4.556 -0.001 0.000 0.302 112 H C 0.000 175.374 175.328 0.077 0.000 1.198 112 H CA 0.443 56.556 56.048 0.109 0.000 1.145 112 H CB -1.682 28.137 29.762 0.095 0.000 1.385 112 H HN 0.651 nan 8.280 nan 0.000 0.409 113 Q N -2.886 116.986 119.800 0.120 0.000 2.439 113 Q HA -0.252 4.088 4.340 -0.001 0.000 0.247 113 Q C 1.815 177.870 176.000 0.093 0.000 0.899 113 Q CA 1.347 57.203 55.803 0.088 0.000 1.201 113 Q CB -1.587 27.200 28.738 0.081 0.000 1.608 113 Q HN 0.838 nan 8.270 nan 0.000 0.563 114 G N 0.405 109.273 108.800 0.114 0.000 2.459 114 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.217 114 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.217 114 G C 1.206 176.159 174.900 0.088 0.000 1.183 114 G CA 0.985 46.151 45.100 0.110 0.000 0.776 114 G HN 0.394 nan 8.290 nan 0.000 0.552 115 N N 0.421 119.160 118.700 0.066 0.000 2.061 115 N HA -0.095 4.644 4.740 -0.001 0.000 0.193 115 N C 2.385 177.923 175.510 0.046 0.000 1.030 115 N CA 1.133 54.215 53.050 0.054 0.000 0.856 115 N CB -0.316 38.190 38.487 0.031 0.000 1.023 115 N HN 0.336 nan 8.380 nan 0.000 0.424 116 Q N -0.205 119.619 119.800 0.039 0.000 2.123 116 Q HA 0.012 4.352 4.340 -0.001 0.000 0.199 116 Q C 1.767 177.782 176.000 0.025 0.000 0.966 116 Q CA 1.079 56.898 55.803 0.025 0.000 0.845 116 Q CB -0.329 28.424 28.738 0.024 0.000 0.907 116 Q HN 0.441 nan 8.270 nan 0.000 0.439 117 T N 1.217 115.798 114.554 0.045 0.000 2.777 117 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 117 T C 1.921 176.653 174.700 0.054 0.000 1.040 117 T CA 1.271 63.400 62.100 0.049 0.000 1.141 117 T CB -0.182 68.727 68.868 0.068 0.000 0.868 117 T HN 0.360 nan 8.240 nan 0.000 0.444 118 A N 1.439 124.314 122.820 0.092 0.000 1.902 118 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 118 A C 2.239 179.818 177.584 -0.008 0.000 1.181 118 A CA 1.201 53.323 52.037 0.141 0.000 0.623 118 A CB -0.821 18.313 19.000 0.224 0.000 0.818 118 A HN 0.397 nan 8.150 nan 0.000 0.443 119 L N 0.488 121.700 121.223 -0.018 0.000 2.012 119 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 119 L C 2.171 178.963 176.870 -0.129 0.000 1.073 119 L CA 2.593 57.388 54.840 -0.075 0.000 0.748 119 L CB -0.819 41.223 42.059 -0.027 0.000 0.891 119 L HN 0.560 nan 8.230 nan 0.000 0.431 120 E N -0.946 119.200 120.200 -0.090 0.000 2.070 120 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 120 E C 2.126 178.617 176.600 -0.182 0.000 1.004 120 E CA 1.493 57.833 56.400 -0.099 0.000 0.805 120 E CB -0.269 29.400 29.700 -0.051 0.000 0.744 120 E HN 0.583 nan 8.360 nan 0.000 0.451 121 Q N 0.378 120.025 119.800 -0.255 0.000 2.084 121 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 121 Q C 2.378 177.920 176.000 -0.763 0.000 0.978 121 Q CA 0.833 56.362 55.803 -0.457 0.000 0.844 121 Q CB -0.429 28.016 28.738 -0.489 0.000 0.898 121 Q HN 0.239 nan 8.270 nan 0.000 0.426 122 L N 1.268 121.957 121.223 -0.891 0.000 2.046 122 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 122 L C 2.152 178.777 176.870 -0.409 0.000 1.077 122 L CA 1.819 56.119 54.840 -0.900 0.000 0.747 122 L CB -0.523 41.087 42.059 -0.750 0.000 0.896 122 L HN 0.192 nan 8.230 nan 0.000 0.432 123 Q N -0.968 118.677 119.800 -0.257 0.000 2.224 123 Q HA -0.170 4.170 4.340 -0.001 0.000 0.203 123 Q C 2.209 178.144 176.000 -0.109 0.000 0.970 123 Q CA 1.245 56.975 55.803 -0.121 0.000 0.865 123 Q CB -0.105 28.583 28.738 -0.084 0.000 0.922 123 Q HN 0.512 nan 8.270 nan 0.000 0.445 124 R N 0.098 120.509 120.500 -0.149 0.000 2.189 124 R HA -0.011 4.328 4.340 -0.001 0.000 0.223 124 R C 1.711 177.957 176.300 -0.090 0.000 1.092 124 R CA 0.587 56.623 56.100 -0.107 0.000 0.989 124 R CB 0.123 30.359 30.300 -0.106 0.000 0.876 124 R HN 0.049 nan 8.270 nan 0.000 0.457 125 R N 0.324 120.752 120.500 -0.121 0.000 2.299 125 R HA 0.043 4.382 4.340 -0.001 0.000 0.197 125 R C 0.175 176.467 176.300 -0.013 0.000 0.971 125 R CA 0.092 56.151 56.100 -0.069 0.000 1.030 125 R CB -0.651 29.589 30.300 -0.101 0.000 0.932 125 R HN 0.183 nan 8.270 nan 0.000 0.477 126 N N -0.016 118.679 118.700 -0.008 0.000 2.783 126 N HA -0.259 4.481 4.740 -0.001 0.000 0.247 126 N C -1.177 174.357 175.510 0.040 0.000 1.089 126 N CA 0.261 53.317 53.050 0.009 0.000 0.690 126 N CB -1.570 36.912 38.487 -0.008 0.000 0.991 126 N HN 0.295 nan 8.380 nan 0.000 0.552 127 Y N 0.852 121.109 120.300 -0.072 0.000 2.496 127 Y HA 0.247 4.797 4.550 -0.000 0.000 0.334 127 Y C 1.206 177.080 175.900 -0.044 0.000 1.080 127 Y CA 0.283 58.347 58.100 -0.059 0.000 1.355 127 Y CB 0.650 39.061 38.460 -0.082 0.000 1.193 127 Y HN 0.112 nan 8.280 nan 0.000 0.523 128 K N 4.075 124.138 120.400 -0.561 0.000 2.358 128 K HA 0.228 4.548 4.320 -0.001 0.000 0.197 128 K C 1.004 177.225 176.600 -0.631 0.000 1.025 128 K CA 0.256 56.267 56.287 -0.460 0.000 1.104 128 K CB 0.548 32.906 32.500 -0.237 0.000 0.855 128 K HN 0.864 nan 8.250 nan 0.000 0.531 129 G N 0.651 108.680 108.800 -1.285 0.000 2.509 129 G HA2 0.139 4.099 3.960 -0.001 0.000 0.269 129 G HA3 0.139 4.099 3.960 -0.001 0.000 0.269 129 G C -0.538 174.134 174.900 -0.380 0.000 1.416 129 G CA -0.412 44.239 45.100 -0.749 0.000 1.052 129 G HN 0.062 nan 8.290 nan 0.000 0.542 130 Q N -1.218 118.583 119.800 0.002 0.000 2.215 130 Q HA 0.621 4.960 4.340 -0.001 0.000 0.256 130 Q C -0.845 175.315 176.000 0.267 0.000 0.972 130 Q CA -0.255 55.617 55.803 0.114 0.000 0.889 130 Q CB 2.301 31.079 28.738 0.067 0.000 1.281 130 Q HN 0.357 nan 8.270 nan 0.000 0.456 131 I N 0.683 121.367 120.570 0.190 0.000 2.569 131 I HA 0.682 4.852 4.170 -0.001 0.000 0.290 131 I C -1.048 175.141 176.117 0.120 0.000 1.088 131 I CA -0.783 60.614 61.300 0.162 0.000 1.047 131 I CB 2.129 40.214 38.000 0.141 0.000 1.237 131 I HN 0.592 nan 8.210 nan 0.000 0.421 132 A N 4.241 127.136 122.820 0.124 0.000 2.454 132 A HA 0.999 5.318 4.320 -0.001 0.000 0.302 132 A C -1.179 176.490 177.584 0.141 0.000 1.079 132 A CA -0.561 51.569 52.037 0.155 0.000 0.731 132 A CB 1.916 21.054 19.000 0.230 0.000 1.299 132 A HN 0.851 nan 8.150 nan 0.000 0.413 133 A N 0.827 123.741 122.820 0.156 0.000 2.454 133 A HA 0.816 5.136 4.320 -0.001 0.000 0.302 133 A C -1.134 176.546 177.584 0.161 0.000 1.079 133 A CA -0.403 51.704 52.037 0.116 0.000 0.731 133 A CB 1.109 20.145 19.000 0.060 0.000 1.299 133 A HN 1.327 nan 8.150 nan 0.000 0.413 134 I N 0.932 121.559 120.570 0.096 0.000 2.465 134 I HA 0.721 4.890 4.170 -0.001 0.000 0.291 134 I C -0.087 176.020 176.117 -0.017 0.000 1.014 134 I CA -0.466 60.878 61.300 0.074 0.000 1.093 134 I CB 1.654 39.680 38.000 0.043 0.000 1.267 134 I HN 0.887 nan 8.210 nan 0.000 0.431 135 A N 5.141 127.934 122.820 -0.045 0.000 2.423 135 A HA 0.412 4.732 4.320 -0.001 0.000 0.304 135 A C 0.371 177.840 177.584 -0.192 0.000 1.104 135 A CA -0.561 51.417 52.037 -0.099 0.000 0.757 135 A CB 1.719 20.697 19.000 -0.037 0.000 1.313 135 A HN 0.845 nan 8.150 nan 0.000 0.423 136 E N -0.380 119.658 120.200 -0.271 0.000 2.112 136 E HA 0.011 4.361 4.350 -0.001 0.000 0.190 136 E C -0.743 175.566 176.600 -0.485 0.000 0.979 136 E CA 1.028 57.134 56.400 -0.490 0.000 0.814 136 E CB 0.027 29.352 29.700 -0.626 0.000 0.762 136 E HN 0.645 nan 8.360 nan 0.000 0.460 137 Y N -1.566 118.732 120.300 -0.005 0.000 2.570 137 Y HA 0.278 4.827 4.550 -0.001 0.000 0.345 137 Y C -1.836 174.073 175.900 0.015 0.000 1.014 137 Y CA -2.620 55.499 58.100 0.031 0.000 1.063 137 Y CB 1.366 39.840 38.460 0.024 0.000 1.272 137 Y HN -0.137 nan 8.280 nan 0.000 0.477 138 P HA -0.237 nan 4.420 nan 0.000 0.216 138 P C 1.025 178.369 177.300 0.073 0.000 1.167 138 P CA 2.428 65.592 63.100 0.106 0.000 0.914 138 P CB 0.189 31.947 31.700 0.097 0.000 0.793 139 D N -0.644 119.799 120.400 0.071 0.000 2.218 139 D HA -0.197 4.442 4.640 -0.001 0.000 0.204 139 D C 1.733 178.055 176.300 0.037 0.000 0.976 139 D CA 1.281 55.303 54.000 0.036 0.000 0.853 139 D CB -1.052 39.756 40.800 0.013 0.000 0.939 139 D HN 0.313 nan 8.370 nan 0.000 0.481 140 Q N -0.022 119.819 119.800 0.069 0.000 2.079 140 Q HA 0.025 4.365 4.340 -0.001 0.000 0.200 140 Q C 2.592 178.606 176.000 0.023 0.000 0.974 140 Q CA 0.655 56.490 55.803 0.053 0.000 0.840 140 Q CB -0.054 28.734 28.738 0.083 0.000 0.898 140 Q HN 0.317 nan 8.270 nan 0.000 0.430 141 L N 0.772 122.005 121.223 0.018 0.000 2.042 141 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 141 L C 2.187 179.043 176.870 -0.023 0.000 1.076 141 L CA 1.405 56.236 54.840 -0.015 0.000 0.749 141 L CB -0.365 41.678 42.059 -0.026 0.000 0.893 141 L HN 0.324 nan 8.230 nan 0.000 0.432 142 E N -0.370 119.824 120.200 -0.010 0.000 2.051 142 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 142 E C 2.152 178.745 176.600 -0.012 0.000 0.991 142 E CA 1.127 57.519 56.400 -0.014 0.000 0.799 142 E CB -0.349 29.348 29.700 -0.005 0.000 0.748 142 E HN 0.568 nan 8.360 nan 0.000 0.449 143 G N 1.195 109.992 108.800 -0.004 0.000 2.422 143 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 143 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 143 G C 1.594 176.490 174.900 -0.007 0.000 1.146 143 G CA 0.474 45.572 45.100 -0.004 0.000 0.769 143 G HN 0.058 nan 8.290 nan 0.000 0.547 144 L N -0.169 121.050 121.223 -0.008 0.000 2.017 144 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 144 L C 2.910 179.771 176.870 -0.016 0.000 1.073 144 L CA 0.689 55.524 54.840 -0.009 0.000 0.745 144 L CB -0.393 41.662 42.059 -0.007 0.000 0.894 144 L HN 0.171 nan 8.230 nan 0.000 0.432 145 L N -0.607 120.599 121.223 -0.028 0.000 2.046 145 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 145 L C 2.531 179.387 176.870 -0.023 0.000 1.077 145 L CA 1.300 56.119 54.840 -0.034 0.000 0.747 145 L CB -0.519 41.510 42.059 -0.050 0.000 0.896 145 L HN 0.289 nan 8.230 nan 0.000 0.432 146 E N -0.331 119.857 120.200 -0.019 0.000 2.153 146 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 146 E C 2.012 178.604 176.600 -0.013 0.000 0.988 146 E CA 1.407 57.798 56.400 -0.015 0.000 0.811 146 E CB -0.035 29.657 29.700 -0.012 0.000 0.746 146 E HN 0.367 nan 8.360 nan 0.000 0.466 147 S N -0.863 114.830 115.700 -0.011 0.000 2.603 147 S HA 0.144 4.613 4.470 -0.001 0.000 0.220 147 S C 1.210 175.804 174.600 -0.010 0.000 0.967 147 S CA 0.505 58.699 58.200 -0.011 0.000 0.920 147 S CB 0.830 64.024 63.200 -0.010 0.000 0.773 147 S HN 0.502 nan 8.310 nan 0.000 0.529 148 G N 1.294 110.089 108.800 -0.008 0.000 2.154 148 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.186 148 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.186 148 G C 0.164 175.068 174.900 0.007 0.000 1.000 148 G CA -0.219 44.879 45.100 -0.003 0.000 0.664 148 G HN 0.859 nan 8.290 nan 0.000 0.513 149 V N -1.583 118.334 119.914 0.005 0.000 2.843 149 V HA 0.486 4.606 4.120 -0.001 0.000 0.305 149 V C 1.153 177.252 176.094 0.007 0.000 1.065 149 V CA 0.701 63.011 62.300 0.017 0.000 1.116 149 V CB 1.221 33.053 31.823 0.016 0.000 0.968 149 V HN 0.126 nan 8.190 nan 0.000 0.487 150 D N 2.926 123.342 120.400 0.027 0.000 2.194 150 D HA 0.232 4.872 4.640 -0.001 0.000 0.204 150 D C 0.728 177.024 176.300 -0.007 0.000 0.964 150 D CA 1.817 55.827 54.000 0.017 0.000 0.846 150 D CB 0.633 41.457 40.800 0.040 0.000 0.962 150 D HN 0.943 nan 8.370 nan 0.000 0.490 151 A N 0.057 122.874 122.820 -0.006 0.000 2.488 151 A HA 0.682 5.001 4.320 -0.001 0.000 0.298 151 A C -1.414 176.045 177.584 -0.208 0.000 1.044 151 A CA -0.414 51.554 52.037 -0.115 0.000 0.693 151 A CB 2.077 21.113 19.000 0.060 0.000 1.272 151 A HN 0.069 nan 8.150 nan 0.000 0.402 152 A N 1.111 123.612 122.820 -0.531 0.000 2.475 152 A HA 0.953 5.272 4.320 -0.001 0.000 0.301 152 A C -1.344 175.781 177.584 -0.765 0.000 1.059 152 A CA -0.438 51.356 52.037 -0.405 0.000 0.710 152 A CB 0.876 19.771 19.000 -0.174 0.000 1.288 152 A HN 0.981 nan 8.150 nan 0.000 0.408 153 F N 0.699 120.643 119.950 -0.010 0.000 2.613 153 F HA 0.459 4.985 4.527 -0.001 0.000 0.314 153 F C 0.273 176.048 175.800 -0.041 0.000 1.075 153 F CA -0.765 57.226 58.000 -0.016 0.000 0.945 153 F CB 2.006 40.997 39.000 -0.014 0.000 1.310 153 F HN 0.612 nan 8.300 nan 0.000 0.467 154 N N 2.208 120.994 118.700 0.143 0.000 2.434 154 N HA 0.283 5.022 4.740 -0.001 0.000 0.272 154 N C 1.013 176.496 175.510 -0.044 0.000 1.040 154 N CA -0.103 52.963 53.050 0.026 0.000 0.956 154 N CB 1.073 39.589 38.487 0.049 0.000 1.108 154 N HN 0.718 nan 8.380 nan 0.000 0.481 155 I N 3.225 123.656 120.570 -0.231 0.000 2.145 155 I HA -0.360 3.809 4.170 -0.001 0.000 0.244 155 I C 1.206 177.133 176.117 -0.316 0.000 1.075 155 I CA 1.641 62.714 61.300 -0.379 0.000 1.332 155 I CB -0.297 37.257 38.000 -0.744 0.000 1.033 155 I HN 0.607 nan 8.210 nan 0.000 0.410 156 Y N 0.303 120.592 120.300 -0.019 0.000 2.286 156 Y HA -0.100 4.449 4.550 -0.001 0.000 0.293 156 Y C 2.872 178.788 175.900 0.026 0.000 1.124 156 Y CA 0.849 58.945 58.100 -0.007 0.000 1.178 156 Y CB -0.927 37.518 38.460 -0.025 0.000 1.010 156 Y HN 0.060 nan 8.280 nan 0.000 0.536 157 S N -0.091 115.707 115.700 0.162 0.000 2.368 157 S HA -0.158 4.311 4.470 -0.001 0.000 0.225 157 S C 1.860 176.524 174.600 0.107 0.000 1.030 157 S CA 1.292 59.570 58.200 0.130 0.000 0.999 157 S CB -0.167 63.105 63.200 0.119 0.000 0.844 157 S HN 0.418 nan 8.310 nan 0.000 0.459 158 E N 1.719 121.966 120.200 0.077 0.000 2.077 158 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 158 E C 2.333 178.968 176.600 0.057 0.000 0.989 158 E CA 1.126 57.550 56.400 0.040 0.000 0.800 158 E CB -0.560 29.131 29.700 -0.016 0.000 0.746 158 E HN 0.502 nan 8.360 nan 0.000 0.452 159 A N 1.046 123.909 122.820 0.071 0.000 1.933 159 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 159 A C 2.477 180.162 177.584 0.168 0.000 1.175 159 A CA 1.885 53.981 52.037 0.098 0.000 0.628 159 A CB -0.956 18.104 19.000 0.099 0.000 0.814 159 A HN 0.336 nan 8.150 nan 0.000 0.444 160 G N -0.927 107.981 108.800 0.180 0.000 2.394 160 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.215 160 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.215 160 G C 1.933 176.961 174.900 0.214 0.000 1.165 160 G CA 1.453 46.699 45.100 0.243 0.000 0.784 160 G HN 0.598 nan 8.290 nan 0.000 0.535 161 S N 0.653 116.437 115.700 0.140 0.000 2.359 161 S HA -0.018 4.452 4.470 -0.001 0.000 0.224 161 S C 2.531 177.193 174.600 0.104 0.000 1.035 161 S CA 2.068 60.326 58.200 0.097 0.000 1.018 161 S CB -0.840 62.400 63.200 0.065 0.000 0.876 161 S HN 0.429 nan 8.310 nan 0.000 0.448 162 G N 0.439 109.311 108.800 0.119 0.000 2.418 162 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.217 162 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.217 162 G C 1.280 176.321 174.900 0.236 0.000 1.158 162 G CA 0.912 46.087 45.100 0.126 0.000 0.771 162 G HN 0.551 nan 8.290 nan 0.000 0.545 163 F N 2.752 122.755 119.950 0.088 0.000 2.065 163 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 163 F C 2.744 178.605 175.800 0.100 0.000 1.112 163 F CA 1.265 59.325 58.000 0.100 0.000 1.212 163 F CB -0.756 38.290 39.000 0.077 0.000 0.975 163 F HN 0.239 nan 8.300 nan 0.000 0.476 164 A N 0.474 123.279 122.820 -0.026 0.000 1.933 164 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 164 A C 2.405 179.966 177.584 -0.039 0.000 1.175 164 A CA 1.619 53.564 52.037 -0.153 0.000 0.628 164 A CB -0.683 18.276 19.000 -0.069 0.000 0.814 164 A HN 0.471 nan 8.150 nan 0.000 0.444 165 R N -1.707 118.813 120.500 0.034 0.000 2.073 165 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 165 R C 2.246 178.597 176.300 0.086 0.000 1.134 165 R CA 1.667 57.793 56.100 0.042 0.000 0.952 165 R CB -0.544 29.769 30.300 0.023 0.000 0.850 165 R HN 0.804 nan 8.270 nan 0.000 0.433 166 H N -0.153 118.935 119.070 0.029 0.000 2.389 166 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 166 H C 2.034 177.373 175.328 0.018 0.000 1.081 166 H CA 0.978 57.052 56.048 0.043 0.000 1.345 166 H CB 0.388 30.207 29.762 0.096 0.000 1.393 166 H HN -0.037 nan 8.280 nan 0.000 0.520 167 V N -0.274 119.691 119.914 0.085 0.000 2.295 167 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 167 V C 2.584 178.668 176.094 -0.016 0.000 1.049 167 V CA 1.610 63.891 62.300 -0.031 0.000 1.024 167 V CB -0.459 31.241 31.823 -0.205 0.000 0.648 167 V HN 0.659 nan 8.190 nan 0.000 0.447 168 C N -0.523 118.777 119.300 -0.000 0.000 2.435 168 C HA -0.113 4.346 4.460 -0.001 0.000 0.279 168 C C 2.741 177.734 174.990 0.004 0.000 1.321 168 C CA 1.063 60.081 59.018 0.001 0.000 1.752 168 C CB -0.896 26.871 27.740 0.044 0.000 1.959 168 C HN 0.575 nan 8.230 nan 0.000 0.500 169 K N 0.662 121.088 120.400 0.045 0.000 2.001 169 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 169 K C 2.273 178.900 176.600 0.045 0.000 1.048 169 K CA 1.374 57.695 56.287 0.056 0.000 0.932 169 K CB -0.335 32.226 32.500 0.103 0.000 0.715 169 K HN 0.493 nan 8.250 nan 0.000 0.437 170 Q N 0.272 120.106 119.800 0.056 0.000 2.079 170 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 170 Q C 1.936 177.928 176.000 -0.013 0.000 0.974 170 Q CA 1.365 57.179 55.803 0.018 0.000 0.840 170 Q CB 0.142 28.871 28.738 -0.015 0.000 0.898 170 Q HN 0.367 nan 8.270 nan 0.000 0.430 171 L N 0.055 121.259 121.223 -0.031 0.000 2.554 171 L HA 0.122 4.462 4.340 -0.001 0.000 0.225 171 L C -0.080 176.737 176.870 -0.088 0.000 1.104 171 L CA 0.001 54.807 54.840 -0.057 0.000 0.866 171 L CB 0.074 42.095 42.059 -0.064 0.000 1.047 171 L HN 0.179 nan 8.230 nan 0.000 0.468 172 E N 0.899 121.045 120.200 -0.090 0.000 2.160 172 E HA -0.181 4.169 4.350 -0.001 0.000 0.180 172 E C -2.055 174.412 176.600 -0.221 0.000 1.452 172 E CA -0.426 55.900 56.400 -0.123 0.000 0.683 172 E CB -1.274 28.377 29.700 -0.081 0.000 1.072 172 E HN 0.345 nan 8.360 nan 0.000 0.332 173 P HA -0.073 nan 4.420 nan 0.000 0.268 173 P C -0.260 176.637 177.300 -0.671 0.000 1.205 173 P CA 0.345 63.092 63.100 -0.588 0.000 0.771 173 P CB 0.655 31.767 31.700 -0.981 0.000 0.858 174 Q N 3.076 122.613 119.800 -0.438 0.000 2.566 174 Q HA 0.291 4.630 4.340 -0.001 0.000 0.221 174 Q C 0.050 175.942 176.000 -0.180 0.000 1.195 174 Q CA 0.009 55.661 55.803 -0.252 0.000 0.967 174 Q CB -0.375 28.292 28.738 -0.118 0.000 1.337 174 Q HN 0.459 nan 8.270 nan 0.000 0.553 175 F N 0.000 119.943 119.950 -0.011 0.000 2.286 175 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 175 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 175 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 175 F HN 0.000 nan 8.300 nan 0.000 0.574