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 3b8l_1_C DATA FIRST_RESID 2 DATA SEQUENCE QCPIEDRLAI QDLXIAYAHA VDTVSDIDAV LDVFTEDAVF DLSGIGLTPQ DATA SEQUENCE VGHAGIREFF TNVFANXSHH AHYLTNFAVT GYEGDTASXR AYVIGXGVGK DATA SEQUENCE DGRAVTVNGR YFFEVRRTEK GWKATRYTXD FLXPLSGTLD NAK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.812 176.000 -0.314 0.000 1.003 2 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 2 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 3 C N 4.652 123.609 119.300 -0.571 0.000 2.627 3 C HA 0.677 5.136 4.460 -0.001 0.000 0.404 3 C C -1.874 172.796 174.990 -0.533 0.000 1.340 3 C CA -0.851 57.499 59.018 -1.113 0.000 1.758 3 C CB -0.478 26.819 27.740 -0.739 0.000 2.501 3 C HN 0.769 nan 8.230 nan 0.000 0.588 4 P HA 0.103 nan 4.420 nan 0.000 0.268 4 P C 0.909 178.122 177.300 -0.145 0.000 1.208 4 P CA 0.211 63.206 63.100 -0.174 0.000 0.777 4 P CB 0.406 32.070 31.700 -0.059 0.000 0.875 5 I N 0.895 121.406 120.570 -0.097 0.000 2.264 5 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 5 I C 2.169 178.242 176.117 -0.073 0.000 1.111 5 I CA 1.588 62.835 61.300 -0.088 0.000 1.382 5 I CB -0.500 37.462 38.000 -0.064 0.000 1.060 5 I HN 0.330 nan 8.210 nan 0.000 0.418 6 E N -0.143 120.035 120.200 -0.036 0.000 2.110 6 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 6 E C 1.651 178.262 176.600 0.018 0.000 0.988 6 E CA 1.435 57.834 56.400 -0.001 0.000 0.804 6 E CB -0.732 28.987 29.700 0.031 0.000 0.745 6 E HN 0.613 nan 8.360 nan 0.000 0.458 7 D N 0.030 120.446 120.400 0.028 0.000 2.162 7 D HA -0.048 4.592 4.640 -0.001 0.000 0.203 7 D C 2.084 178.249 176.300 -0.227 0.000 0.967 7 D CA 0.963 54.983 54.000 0.034 0.000 0.840 7 D CB -0.368 40.539 40.800 0.179 0.000 0.972 7 D HN 0.203 nan 8.370 nan 0.000 0.482 8 R N 0.866 121.239 120.500 -0.213 0.000 2.083 8 R HA -0.108 4.231 4.340 -0.001 0.000 0.237 8 R C 2.418 178.572 176.300 -0.244 0.000 1.137 8 R CA 0.938 56.893 56.100 -0.241 0.000 0.951 8 R CB -0.359 29.828 30.300 -0.190 0.000 0.851 8 R HN 0.165 nan 8.270 nan 0.000 0.434 9 L N 0.177 121.290 121.223 -0.184 0.000 2.093 9 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 9 L C 2.741 179.506 176.870 -0.174 0.000 1.085 9 L CA 1.138 55.867 54.840 -0.185 0.000 0.755 9 L CB -0.534 41.451 42.059 -0.123 0.000 0.904 9 L HN 0.335 nan 8.230 nan 0.000 0.435 10 A N 0.354 123.104 122.820 -0.115 0.000 1.933 10 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 10 A C 2.172 179.679 177.584 -0.128 0.000 1.175 10 A CA 1.453 53.465 52.037 -0.043 0.000 0.628 10 A CB -0.550 18.544 19.000 0.157 0.000 0.814 10 A HN 0.372 nan 8.150 nan 0.000 0.444 11 I N -0.915 119.471 120.570 -0.306 0.000 2.353 11 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 11 I C 2.714 178.662 176.117 -0.282 0.000 1.119 11 I CA 1.468 62.572 61.300 -0.327 0.000 1.417 11 I CB -0.317 37.386 38.000 -0.495 0.000 1.078 11 I HN 0.499 nan 8.210 nan 0.000 0.421 12 Q N 1.112 120.682 119.800 -0.383 0.000 2.084 12 Q HA -0.256 4.084 4.340 -0.001 0.000 0.202 12 Q C 1.629 177.373 176.000 -0.428 0.000 0.978 12 Q CA 1.952 57.383 55.803 -0.621 0.000 0.844 12 Q CB 0.059 28.274 28.738 -0.871 0.000 0.898 12 Q HN 0.423 nan 8.270 nan 0.000 0.426 13 D N 0.553 120.790 120.400 -0.271 0.000 2.117 13 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 13 D C 0.995 177.241 176.300 -0.090 0.000 0.987 13 D CA 0.404 54.312 54.000 -0.154 0.000 0.829 13 D CB -0.347 40.393 40.800 -0.100 0.000 0.961 13 D HN 0.204 nan 8.370 nan 0.000 0.460 17 A N 0.714 123.570 122.820 0.060 0.000 1.898 17 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 17 A C 2.054 179.719 177.584 0.135 0.000 1.181 17 A CA 1.986 54.071 52.037 0.078 0.000 0.620 17 A CB -0.780 18.247 19.000 0.044 0.000 0.819 17 A HN 0.572 nan 8.150 nan 0.000 0.442 18 Y N 0.780 121.106 120.300 0.044 0.000 2.145 18 Y HA -0.126 4.423 4.550 -0.001 0.000 0.286 18 Y C 2.626 178.594 175.900 0.114 0.000 1.145 18 Y CA 1.404 59.550 58.100 0.076 0.000 1.148 18 Y CB -0.649 37.876 38.460 0.108 0.000 0.981 18 Y HN 0.297 nan 8.280 nan 0.000 0.507 19 A N -0.133 122.713 122.820 0.043 0.000 1.902 19 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 19 A C 2.344 179.910 177.584 -0.029 0.000 1.181 19 A CA 1.874 53.901 52.037 -0.017 0.000 0.623 19 A CB -1.463 17.610 19.000 0.122 0.000 0.818 19 A HN 0.760 nan 8.150 nan 0.000 0.443 20 H N 0.053 119.098 119.070 -0.042 0.000 2.352 20 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 20 H C 2.300 177.596 175.328 -0.053 0.000 1.097 20 H CA 1.857 57.884 56.048 -0.035 0.000 1.311 20 H CB -0.163 29.585 29.762 -0.023 0.000 1.377 20 H HN 0.427 nan 8.280 nan 0.000 0.504 21 A N 0.364 123.175 122.820 -0.015 0.000 1.877 21 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 21 A C 2.886 180.413 177.584 -0.095 0.000 1.186 21 A CA 1.546 53.548 52.037 -0.059 0.000 0.620 21 A CB -0.888 18.085 19.000 -0.046 0.000 0.822 21 A HN 0.296 nan 8.150 nan 0.000 0.443 22 V N 0.772 120.580 119.914 -0.176 0.000 2.343 22 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 22 V C 1.748 177.979 176.094 0.228 0.000 1.051 22 V CA 2.252 64.570 62.300 0.030 0.000 1.036 22 V CB -0.749 30.893 31.823 -0.301 0.000 0.654 22 V HN 0.489 nan 8.190 nan 0.000 0.451 23 D N 0.004 120.431 120.400 0.044 0.000 2.363 23 D HA -0.072 4.567 4.640 -0.001 0.000 0.220 23 D C 2.246 178.495 176.300 -0.084 0.000 0.994 23 D CA 1.318 55.369 54.000 0.086 0.000 0.890 23 D CB -0.139 40.671 40.800 0.017 0.000 0.906 23 D HN 0.647 nan 8.370 nan 0.000 0.530 24 T N -2.018 112.403 114.554 -0.221 0.000 2.915 24 T HA -0.101 4.248 4.350 -0.001 0.000 0.269 24 T C 1.528 175.999 174.700 -0.382 0.000 1.071 24 T CA 0.789 62.713 62.100 -0.294 0.000 1.132 24 T CB -0.258 68.429 68.868 -0.301 0.000 0.878 24 T HN 0.005 nan 8.240 nan 0.000 0.479 25 V N 0.921 120.522 119.914 -0.521 0.000 4.112 25 V HA -0.262 3.857 4.120 -0.001 0.000 0.233 25 V C 1.367 176.677 176.094 -1.307 0.000 0.458 25 V CA 1.173 62.979 62.300 -0.824 0.000 0.909 25 V CB -3.256 28.328 31.823 -0.398 0.000 0.963 25 V HN 0.954 nan 8.190 nan 0.000 1.260 26 S N -3.815 110.973 115.700 -1.519 0.000 2.462 26 S HA 0.116 4.586 4.470 -0.001 0.000 0.269 26 S C 0.265 174.639 174.600 -0.377 0.000 1.005 26 S CA 0.390 58.102 58.200 -0.813 0.000 1.260 26 S CB 0.375 63.362 63.200 -0.356 0.000 0.990 26 S HN 0.449 nan 8.310 nan 0.000 0.477 27 D N 2.261 122.485 120.400 -0.293 0.000 2.517 27 D HA 0.389 5.029 4.640 -0.001 0.000 0.220 27 D C 1.039 177.419 176.300 0.134 0.000 1.158 27 D CA -0.268 53.719 54.000 -0.022 0.000 0.992 27 D CB -0.174 40.602 40.800 -0.040 0.000 1.058 27 D HN 0.457 nan 8.370 nan 0.000 0.516 28 I N 1.303 122.006 120.570 0.222 0.000 2.315 28 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 28 I C 1.443 177.588 176.117 0.048 0.000 1.117 28 I CA 0.595 61.992 61.300 0.162 0.000 1.404 28 I CB 0.089 38.186 38.000 0.162 0.000 1.071 28 I HN 0.188 nan 8.210 nan 0.000 0.419 29 D N 1.423 121.856 120.400 0.055 0.000 2.144 29 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 29 D C 2.263 178.586 176.300 0.038 0.000 0.984 29 D CA 1.547 55.572 54.000 0.042 0.000 0.834 29 D CB -0.113 40.716 40.800 0.048 0.000 0.955 29 D HN 0.331 nan 8.370 nan 0.000 0.465 30 A N 0.483 123.328 122.820 0.040 0.000 1.930 30 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 30 A C 2.510 180.121 177.584 0.046 0.000 1.175 30 A CA 1.002 53.067 52.037 0.046 0.000 0.627 30 A CB -0.633 18.399 19.000 0.053 0.000 0.815 30 A HN 0.139 nan 8.150 nan 0.000 0.443 31 V N 0.170 120.088 119.914 0.006 0.000 2.261 31 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 31 V C 2.545 178.726 176.094 0.146 0.000 1.047 31 V CA 2.009 64.314 62.300 0.009 0.000 1.015 31 V CB -0.764 30.849 31.823 -0.350 0.000 0.642 31 V HN 0.579 nan 8.190 nan 0.000 0.446 32 L N -0.049 121.184 121.223 0.016 0.000 2.131 32 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 32 L C 2.258 179.137 176.870 0.015 0.000 1.092 32 L CA 1.812 56.583 54.840 -0.115 0.000 0.759 32 L CB -0.632 41.238 42.059 -0.316 0.000 0.903 32 L HN 0.406 nan 8.230 nan 0.000 0.435 33 D N -0.446 120.000 120.400 0.077 0.000 2.309 33 D HA -0.145 4.494 4.640 -0.001 0.000 0.212 33 D C 2.027 178.374 176.300 0.079 0.000 0.968 33 D CA 0.543 54.607 54.000 0.107 0.000 0.882 33 D CB 0.256 41.103 40.800 0.079 0.000 0.918 33 D HN 0.028 nan 8.370 nan 0.000 0.503 34 V N -0.171 119.748 119.914 0.009 0.000 2.667 34 V HA -0.056 4.064 4.120 -0.001 0.000 0.252 34 V C 0.427 176.314 176.094 -0.345 0.000 1.065 34 V CA 0.826 62.998 62.300 -0.213 0.000 1.083 34 V CB -0.443 31.126 31.823 -0.423 0.000 0.692 34 V HN 0.078 nan 8.190 nan 0.000 0.468 35 F N 0.254 120.276 119.950 0.120 0.000 2.480 35 F HA 0.475 5.002 4.527 -0.001 0.000 0.329 35 F C 0.970 176.926 175.800 0.261 0.000 1.091 35 F CA -1.060 57.024 58.000 0.139 0.000 0.972 35 F CB 1.105 40.160 39.000 0.092 0.000 1.150 35 F HN -0.103 nan 8.300 nan 0.000 0.467 36 T N -1.785 112.979 114.554 0.350 0.000 2.802 36 T HA 0.081 4.430 4.350 -0.001 0.000 0.305 36 T C 1.012 175.813 174.700 0.169 0.000 1.053 36 T CA -0.421 61.804 62.100 0.208 0.000 1.058 36 T CB 0.895 69.835 68.868 0.120 0.000 0.988 36 T HN 0.666 nan 8.240 nan 0.000 0.539 37 E N 0.677 120.829 120.200 -0.080 0.000 2.153 37 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 37 E C 1.262 177.812 176.600 -0.083 0.000 0.988 37 E CA 1.429 57.633 56.400 -0.328 0.000 0.811 37 E CB -0.209 29.328 29.700 -0.272 0.000 0.746 37 E HN 0.843 nan 8.360 nan 0.000 0.466 38 D N -0.846 119.554 120.400 -0.000 0.000 2.427 38 D HA 0.167 4.807 4.640 -0.001 0.000 0.224 38 D C -0.149 176.185 176.300 0.058 0.000 1.157 38 D CA -0.085 53.929 54.000 0.023 0.000 0.828 38 D CB -0.342 40.462 40.800 0.007 0.000 0.974 38 D HN 0.133 nan 8.370 nan 0.000 0.498 39 A N 0.337 123.226 122.820 0.114 0.000 2.498 39 A HA 0.350 4.669 4.320 -0.001 0.000 0.239 39 A C 0.311 177.925 177.584 0.050 0.000 1.068 39 A CA -0.403 51.711 52.037 0.128 0.000 0.766 39 A CB 0.564 19.733 19.000 0.281 0.000 1.003 39 A HN 0.142 nan 8.150 nan 0.000 0.497 40 V N 2.927 122.862 119.914 0.034 0.000 2.408 40 V HA 0.200 4.319 4.120 -0.001 0.000 0.267 40 V C -0.342 175.731 176.094 -0.036 0.000 1.047 40 V CA 0.299 62.592 62.300 -0.010 0.000 0.937 40 V CB 0.178 31.985 31.823 -0.028 0.000 0.999 40 V HN 0.688 nan 8.190 nan 0.000 0.472 41 F N 5.146 124.940 119.950 -0.259 0.000 2.310 41 F HA 0.487 5.014 4.527 -0.001 0.000 0.365 41 F C -0.143 175.425 175.800 -0.387 0.000 1.080 41 F CA -0.780 56.992 58.000 -0.380 0.000 1.187 41 F CB 0.714 39.407 39.000 -0.513 0.000 1.465 41 F HN 0.520 nan 8.300 nan 0.000 0.496 42 D N 6.115 126.167 120.400 -0.579 0.000 2.464 42 D HA 0.229 4.869 4.640 -0.001 0.000 0.243 42 D C -0.121 175.828 176.300 -0.584 0.000 1.104 42 D CA -0.202 53.535 54.000 -0.438 0.000 0.883 42 D CB 0.684 41.326 40.800 -0.262 0.000 1.050 42 D HN 0.597 nan 8.370 nan 0.000 0.524 43 L N 2.714 123.582 121.223 -0.592 0.000 2.728 43 L HA 0.093 4.432 4.340 -0.001 0.000 0.235 43 L C 1.967 178.673 176.870 -0.274 0.000 1.197 43 L CA -0.101 54.424 54.840 -0.526 0.000 0.992 43 L CB -0.155 41.560 42.059 -0.574 0.000 1.263 43 L HN 0.322 nan 8.230 nan 0.000 0.484 44 S N -0.582 114.991 115.700 -0.213 0.000 2.440 44 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 44 S C 1.982 176.523 174.600 -0.098 0.000 1.010 44 S CA 1.094 59.223 58.200 -0.118 0.000 0.972 44 S CB -0.480 62.663 63.200 -0.096 0.000 0.774 44 S HN 0.494 nan 8.310 nan 0.000 0.501 45 G N 2.002 110.716 108.800 -0.144 0.000 2.509 45 G HA2 0.078 4.038 3.960 -0.001 0.000 0.218 45 G HA3 0.078 4.038 3.960 -0.001 0.000 0.218 45 G C 1.235 176.043 174.900 -0.153 0.000 1.124 45 G CA 0.766 45.797 45.100 -0.115 0.000 0.776 45 G HN 0.868 nan 8.290 nan 0.000 0.547 46 I N -4.088 116.352 120.570 -0.217 0.000 3.927 46 I HA 0.582 4.752 4.170 -0.001 0.000 0.332 46 I C 1.162 177.320 176.117 0.068 0.000 1.485 46 I CA 0.127 61.273 61.300 -0.257 0.000 1.131 46 I CB 0.458 38.113 38.000 -0.574 0.000 1.092 46 I HN 0.073 nan 8.210 nan 0.000 0.410 47 G N 1.651 110.480 108.800 0.048 0.000 2.141 47 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.231 47 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.231 47 G C -0.140 174.790 174.900 0.049 0.000 0.984 47 G CA 0.087 45.231 45.100 0.072 0.000 0.660 47 G HN 0.378 nan 8.290 nan 0.000 0.525 48 L N 0.409 121.645 121.223 0.021 0.000 2.358 48 L HA 0.628 4.967 4.340 -0.001 0.000 0.268 48 L C 0.835 177.722 176.870 0.028 0.000 1.032 48 L CA -0.969 53.907 54.840 0.059 0.000 0.805 48 L CB 1.383 43.519 42.059 0.127 0.000 1.253 48 L HN 0.063 nan 8.230 nan 0.000 0.452 49 T N 2.360 116.958 114.554 0.073 0.000 2.814 49 T HA 0.229 4.579 4.350 -0.001 0.000 0.297 49 T C -2.263 172.452 174.700 0.026 0.000 0.956 49 T CA -0.834 61.293 62.100 0.045 0.000 1.123 49 T CB 0.571 69.475 68.868 0.059 0.000 0.902 49 T HN 0.332 nan 8.240 nan 0.000 0.528 50 P HA 0.240 nan 4.420 nan 0.000 0.274 50 P C -0.706 176.590 177.300 -0.006 0.000 1.237 50 P CA -0.535 62.528 63.100 -0.061 0.000 0.793 50 P CB 0.717 32.369 31.700 -0.081 0.000 0.977 51 Q N 0.063 119.868 119.800 0.007 0.000 2.423 51 Q HA 0.584 4.923 4.340 -0.001 0.000 0.278 51 Q C -1.145 174.852 176.000 -0.004 0.000 1.097 51 Q CA -0.960 54.849 55.803 0.010 0.000 0.809 51 Q CB 2.584 31.319 28.738 -0.004 0.000 1.391 51 Q HN 0.170 nan 8.270 nan 0.000 0.428 52 V N 0.182 120.089 119.914 -0.012 0.000 2.531 52 V HA 0.832 4.951 4.120 -0.001 0.000 0.301 52 V C 0.175 176.268 176.094 -0.002 0.000 1.034 52 V CA -0.000 62.295 62.300 -0.009 0.000 0.865 52 V CB 1.271 33.090 31.823 -0.006 0.000 0.995 52 V HN 0.958 nan 8.190 nan 0.000 0.424 53 G N 2.843 111.651 108.800 0.013 0.000 2.699 53 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.686 53 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.686 53 G C 0.214 175.173 174.900 0.097 0.000 1.301 53 G CA 0.117 45.252 45.100 0.058 0.000 0.816 53 G HN 0.833 nan 8.290 nan 0.000 0.595 54 H N 0.576 119.626 119.070 -0.033 0.000 2.387 54 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 54 H C 3.046 178.353 175.328 -0.035 0.000 1.099 54 H CA 1.884 57.914 56.048 -0.030 0.000 1.315 54 H CB 0.111 29.881 29.762 0.015 0.000 1.380 54 H HN 0.736 nan 8.280 nan 0.000 0.513 55 A N 0.802 123.685 122.820 0.104 0.000 1.908 55 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 55 A C 2.711 180.301 177.584 0.009 0.000 1.181 55 A CA 1.610 53.676 52.037 0.047 0.000 0.627 55 A CB -1.137 17.885 19.000 0.037 0.000 0.818 55 A HN 0.499 nan 8.150 nan 0.000 0.445 56 G N -0.165 108.630 108.800 -0.009 0.000 2.402 56 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 56 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 56 G C 1.520 176.367 174.900 -0.088 0.000 1.162 56 G CA 1.098 46.179 45.100 -0.032 0.000 0.777 56 G HN 0.483 nan 8.290 nan 0.000 0.539 57 I N 0.052 120.511 120.570 -0.185 0.000 2.315 57 I HA -0.084 4.086 4.170 -0.001 0.000 0.248 57 I C 2.786 178.843 176.117 -0.101 0.000 1.117 57 I CA 0.928 62.002 61.300 -0.377 0.000 1.404 57 I CB -0.199 37.457 38.000 -0.574 0.000 1.071 57 I HN 0.110 nan 8.210 nan 0.000 0.419 58 R N 0.957 121.428 120.500 -0.048 0.000 2.091 58 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 58 R C 2.415 178.729 176.300 0.024 0.000 1.136 58 R CA 2.024 58.135 56.100 0.019 0.000 0.959 58 R CB -0.244 30.067 30.300 0.019 0.000 0.856 58 R HN 0.204 nan 8.270 nan 0.000 0.437 59 E N -0.019 120.183 120.200 0.002 0.000 2.058 59 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 59 E C 1.566 178.138 176.600 -0.047 0.000 0.997 59 E CA 1.557 57.950 56.400 -0.012 0.000 0.801 59 E CB -0.624 29.074 29.700 -0.004 0.000 0.746 59 E HN 0.547 nan 8.360 nan 0.000 0.450 60 F N -0.234 119.587 119.950 -0.215 0.000 2.091 60 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 60 F C 1.925 177.445 175.800 -0.466 0.000 1.103 60 F CA 2.134 59.931 58.000 -0.339 0.000 1.228 60 F CB -0.393 38.324 39.000 -0.472 0.000 0.984 60 F HN 0.236 nan 8.300 nan 0.000 0.477 61 F N -0.000 119.851 119.950 -0.164 0.000 2.367 61 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 61 F C 2.461 177.982 175.800 -0.465 0.000 1.094 61 F CA 1.404 59.108 58.000 -0.494 0.000 1.409 61 F CB -1.219 37.396 39.000 -0.642 0.000 1.064 61 F HN -0.158 nan 8.300 nan 0.000 0.528 62 T N -0.174 114.336 114.554 -0.073 0.000 2.699 62 T HA -0.271 4.078 4.350 -0.001 0.000 0.268 62 T C 1.797 176.467 174.700 -0.050 0.000 1.036 62 T CA 1.879 63.975 62.100 -0.008 0.000 1.147 62 T CB -0.467 68.405 68.868 0.006 0.000 0.862 62 T HN 0.213 nan 8.240 nan 0.000 0.446 63 N N 0.580 119.188 118.700 -0.154 0.000 2.080 63 N HA -0.076 4.663 4.740 -0.001 0.000 0.189 63 N C 1.770 177.172 175.510 -0.180 0.000 1.036 63 N CA 1.128 54.073 53.050 -0.174 0.000 0.846 63 N CB -0.533 37.804 38.487 -0.250 0.000 1.015 63 N HN 0.150 nan 8.380 nan 0.000 0.423 64 V N 0.245 119.963 119.914 -0.327 0.000 2.255 64 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 64 V C 1.864 178.008 176.094 0.084 0.000 1.051 64 V CA 1.494 63.674 62.300 -0.200 0.000 1.018 64 V CB -0.794 30.825 31.823 -0.340 0.000 0.641 64 V HN 0.265 nan 8.190 nan 0.000 0.445 65 F N 0.679 120.661 119.950 0.053 0.000 2.293 65 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 65 F C 2.367 178.149 175.800 -0.029 0.000 1.086 65 F CA 0.632 58.648 58.000 0.028 0.000 1.375 65 F CB -1.452 37.592 39.000 0.072 0.000 1.045 65 F HN 0.136 nan 8.300 nan 0.000 0.516 66 A N -0.464 122.441 122.820 0.140 0.000 1.969 66 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 66 A C 1.431 179.027 177.584 0.019 0.000 1.169 66 A CA 0.939 53.009 52.037 0.055 0.000 0.635 66 A CB -0.514 18.499 19.000 0.022 0.000 0.810 66 A HN 0.237 nan 8.150 nan 0.000 0.445 70 H N 0.541 119.574 119.070 -0.062 0.000 2.851 70 H HA 0.610 5.165 4.556 -0.001 0.000 0.372 70 H C -1.160 174.210 175.328 0.071 0.000 1.158 70 H CA -0.184 55.852 56.048 -0.021 0.000 1.159 70 H CB 1.296 31.070 29.762 0.020 0.000 1.757 70 H HN 0.352 nan 8.280 nan 0.000 0.546 71 H N 0.052 119.248 119.070 0.211 0.000 2.851 71 H HA 0.665 5.221 4.556 -0.001 0.000 0.372 71 H C -1.130 174.266 175.328 0.114 0.000 1.158 71 H CA -1.012 55.158 56.048 0.204 0.000 1.159 71 H CB 2.431 32.376 29.762 0.306 0.000 1.757 71 H HN 0.738 nan 8.280 nan 0.000 0.546 72 A N 2.419 125.298 122.820 0.099 0.000 2.429 72 A HA 0.402 4.722 4.320 -0.001 0.000 0.289 72 A C -1.758 175.613 177.584 -0.355 0.000 1.043 72 A CA -0.642 51.343 52.037 -0.087 0.000 0.722 72 A CB 0.677 19.633 19.000 -0.073 0.000 1.243 72 A HN 0.809 nan 8.150 nan 0.000 0.415 73 H N 1.356 120.353 119.070 -0.121 0.000 2.736 73 H HA 0.412 4.968 4.556 -0.001 0.000 0.271 73 H C -1.446 173.809 175.328 -0.122 0.000 1.184 73 H CA -0.133 55.895 56.048 -0.034 0.000 1.378 73 H CB 0.272 30.062 29.762 0.046 0.000 1.428 73 H HN 0.615 nan 8.280 nan 0.000 0.500 74 Y N 2.645 122.942 120.300 -0.005 0.000 2.402 74 Y HA 0.232 4.781 4.550 -0.001 0.000 0.333 74 Y C 0.214 176.053 175.900 -0.102 0.000 1.076 74 Y CA -0.197 57.886 58.100 -0.028 0.000 1.299 74 Y CB 0.627 39.065 38.460 -0.037 0.000 1.197 74 Y HN 0.397 nan 8.280 nan 0.000 0.517 75 L N 4.078 125.309 121.223 0.015 0.000 2.362 75 L HA 0.704 5.043 4.340 -0.001 0.000 0.275 75 L C -0.036 176.651 176.870 -0.305 0.000 0.998 75 L CA -0.594 54.112 54.840 -0.222 0.000 0.820 75 L CB 2.150 44.079 42.059 -0.216 0.000 1.270 75 L HN 0.774 nan 8.230 nan 0.000 0.415 76 T N -1.776 112.459 114.554 -0.531 0.000 2.754 76 T HA 0.402 4.752 4.350 -0.001 0.000 0.296 76 T C -0.198 174.097 174.700 -0.674 0.000 1.205 76 T CA -0.767 61.054 62.100 -0.465 0.000 1.009 76 T CB 1.462 70.207 68.868 -0.205 0.000 1.368 76 T HN 0.517 nan 8.240 nan 0.000 0.509 77 N N -0.568 117.848 118.700 -0.473 0.000 2.727 77 N HA -0.130 4.609 4.740 -0.001 0.000 0.249 77 N C -0.970 174.300 175.510 -0.401 0.000 1.048 77 N CA 0.463 53.205 53.050 -0.513 0.000 0.714 77 N CB -1.989 35.862 38.487 -1.060 0.000 0.959 77 N HN 0.577 nan 8.380 nan 0.000 0.544 78 F N 0.484 120.327 119.950 -0.178 0.000 2.572 78 F HA 0.355 4.881 4.527 -0.001 0.000 0.370 78 F C 1.223 176.955 175.800 -0.113 0.000 1.103 78 F CA 0.220 58.138 58.000 -0.137 0.000 1.286 78 F CB 0.628 39.551 39.000 -0.129 0.000 1.105 78 F HN 0.196 nan 8.300 nan 0.000 0.583 79 A N 2.963 125.842 122.820 0.099 0.000 2.408 79 A HA 0.633 4.952 4.320 -0.001 0.000 0.295 79 A C -1.183 176.439 177.584 0.064 0.000 1.040 79 A CA -0.779 51.290 52.037 0.054 0.000 0.707 79 A CB 0.888 19.907 19.000 0.032 0.000 1.235 79 A HN 0.452 nan 8.150 nan 0.000 0.418 80 V N 2.902 122.835 119.914 0.031 0.000 2.479 80 V HA 0.228 4.347 4.120 -0.001 0.000 0.281 80 V C 1.500 177.630 176.094 0.060 0.000 1.031 80 V CA 1.201 63.517 62.300 0.026 0.000 1.038 80 V CB 0.605 32.416 31.823 -0.021 0.000 0.981 80 V HN 1.104 nan 8.190 nan 0.000 0.478 81 T N 0.602 115.212 114.554 0.092 0.000 3.023 81 T HA 0.440 4.789 4.350 -0.001 0.000 0.253 81 T C 0.598 175.360 174.700 0.104 0.000 1.038 81 T CA 0.384 62.548 62.100 0.107 0.000 0.962 81 T CB 0.569 69.526 68.868 0.148 0.000 1.018 81 T HN 0.982 nan 8.240 nan 0.000 0.521 82 G N -0.083 108.785 108.800 0.113 0.000 2.702 82 G HA2 0.510 4.469 3.960 -0.001 0.000 0.296 82 G HA3 0.510 4.469 3.960 -0.001 0.000 0.296 82 G C -2.508 172.506 174.900 0.189 0.000 1.463 82 G CA -0.862 44.314 45.100 0.126 0.000 0.890 82 G HN 0.227 nan 8.290 nan 0.000 0.534 83 Y N 0.361 120.686 120.300 0.041 0.000 2.358 83 Y HA 0.498 5.048 4.550 -0.001 0.000 0.324 83 Y C -0.015 175.930 175.900 0.075 0.000 1.123 83 Y CA -0.635 57.498 58.100 0.055 0.000 1.067 83 Y CB 2.064 40.544 38.460 0.034 0.000 1.230 83 Y HN 0.394 nan 8.280 nan 0.000 0.429 84 E N 2.971 122.925 120.200 -0.409 0.000 2.660 84 E HA 0.402 4.752 4.350 -0.001 0.000 0.216 84 E C 1.083 177.431 176.600 -0.420 0.000 0.986 84 E CA 0.473 56.704 56.400 -0.283 0.000 1.037 84 E CB 0.845 30.481 29.700 -0.106 0.000 1.041 84 E HN 1.281 nan 8.360 nan 0.000 0.480 85 G N 1.693 109.919 108.800 -0.957 0.000 4.391 85 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.210 85 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.210 85 G C 0.657 175.440 174.900 -0.195 0.000 1.547 85 G CA 0.241 45.038 45.100 -0.504 0.000 1.103 85 G HN 0.403 nan 8.290 nan 0.000 0.637 86 D N 1.782 122.105 120.400 -0.128 0.000 2.369 86 D HA 0.342 4.981 4.640 -0.001 0.000 0.211 86 D C 1.132 177.442 176.300 0.017 0.000 1.077 86 D CA 1.418 55.353 54.000 -0.108 0.000 0.842 86 D CB 0.663 41.395 40.800 -0.114 0.000 0.947 86 D HN 0.846 nan 8.370 nan 0.000 0.509 87 T N -2.391 112.231 114.554 0.114 0.000 2.896 87 T HA 0.858 5.207 4.350 -0.001 0.000 0.297 87 T C -0.689 174.135 174.700 0.207 0.000 1.108 87 T CA -0.921 61.330 62.100 0.251 0.000 1.004 87 T CB 2.746 71.680 68.868 0.111 0.000 1.159 87 T HN -0.075 nan 8.240 nan 0.000 0.499 88 A N 0.961 123.910 122.820 0.216 0.000 2.610 88 A HA 0.895 5.215 4.320 -0.001 0.000 0.291 88 A C -0.584 177.057 177.584 0.095 0.000 1.086 88 A CA -0.837 51.261 52.037 0.103 0.000 0.677 88 A CB 1.500 20.467 19.000 -0.056 0.000 1.278 88 A HN 0.955 nan 8.150 nan 0.000 0.414 92 A N 2.561 125.266 122.820 -0.192 0.000 2.556 92 A HA 0.688 5.008 4.320 -0.001 0.000 0.294 92 A C -1.876 175.599 177.584 -0.182 0.000 1.091 92 A CA -0.611 51.199 52.037 -0.380 0.000 0.704 92 A CB 1.111 19.711 19.000 -0.666 0.000 1.300 92 A HN 0.453 nan 8.150 nan 0.000 0.406 93 Y N -0.060 119.980 120.300 -0.433 0.000 2.301 93 Y HA 0.521 5.071 4.550 -0.001 0.000 0.325 93 Y C 0.517 176.196 175.900 -0.369 0.000 1.203 93 Y CA -0.991 56.922 58.100 -0.311 0.000 1.255 93 Y CB 1.546 39.873 38.460 -0.221 0.000 1.232 93 Y HN 0.484 nan 8.280 nan 0.000 0.501 94 V N 5.108 124.934 119.914 -0.145 0.000 2.680 94 V HA 0.542 4.661 4.120 -0.001 0.000 0.309 94 V C -0.744 175.340 176.094 -0.016 0.000 1.052 94 V CA -0.929 61.272 62.300 -0.165 0.000 0.908 94 V CB 1.675 33.339 31.823 -0.264 0.000 1.001 94 V HN 0.609 nan 8.190 nan 0.000 0.431 95 I N 6.847 127.442 120.570 0.041 0.000 2.330 95 I HA 0.574 4.743 4.170 -0.001 0.000 0.286 95 I C 0.789 176.957 176.117 0.084 0.000 1.025 95 I CA -0.047 61.294 61.300 0.068 0.000 1.197 95 I CB 1.128 39.143 38.000 0.026 0.000 1.358 95 I HN 0.724 nan 8.210 nan 0.000 0.467 99 V N 0.802 120.827 119.914 0.184 0.000 2.577 99 V HA 0.846 4.966 4.120 -0.001 0.000 0.303 99 V C 0.774 176.915 176.094 0.077 0.000 1.042 99 V CA 0.419 62.796 62.300 0.129 0.000 0.872 99 V CB 1.434 33.342 31.823 0.141 0.000 0.998 99 V HN 1.581 nan 8.190 nan 0.000 0.423 100 G N 4.225 113.061 108.800 0.060 0.000 2.606 100 G HA2 0.235 4.195 3.960 -0.001 0.000 0.252 100 G HA3 0.235 4.195 3.960 -0.001 0.000 0.252 100 G C 0.510 175.408 174.900 -0.003 0.000 1.206 100 G CA -0.348 44.767 45.100 0.025 0.000 0.861 100 G HN 0.893 nan 8.290 nan 0.000 0.561 101 K N -0.098 120.287 120.400 -0.026 0.000 2.211 101 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 101 K C 1.636 178.231 176.600 -0.008 0.000 1.047 101 K CA 1.529 57.797 56.287 -0.031 0.000 0.935 101 K CB 0.091 32.569 32.500 -0.036 0.000 0.728 101 K HN 0.668 nan 8.250 nan 0.000 0.452 102 D N -0.595 119.806 120.400 0.002 0.000 2.349 102 D HA -0.005 4.635 4.640 -0.001 0.000 0.224 102 D C 1.092 177.402 176.300 0.017 0.000 1.029 102 D CA 0.770 54.775 54.000 0.009 0.000 0.879 102 D CB 0.029 40.834 40.800 0.009 0.000 0.906 102 D HN 0.260 nan 8.370 nan 0.000 0.528 103 G N 0.328 109.142 108.800 0.023 0.000 2.179 103 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 103 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 103 G C 0.192 175.116 174.900 0.040 0.000 0.977 103 G CA -0.022 45.098 45.100 0.033 0.000 0.641 103 G HN 0.472 nan 8.290 nan 0.000 0.533 104 R N 0.677 121.201 120.500 0.040 0.000 2.265 104 R HA 0.620 4.959 4.340 -0.001 0.000 0.314 104 R C 0.607 176.944 176.300 0.061 0.000 1.053 104 R CA 0.282 56.409 56.100 0.045 0.000 0.931 104 R CB 1.191 31.514 30.300 0.039 0.000 1.024 104 R HN 0.437 nan 8.270 nan 0.000 0.457 105 A N 2.657 125.514 122.820 0.062 0.000 2.302 105 A HA 0.513 4.832 4.320 -0.001 0.000 0.285 105 A C -0.561 177.072 177.584 0.081 0.000 1.105 105 A CA -0.527 51.555 52.037 0.075 0.000 0.816 105 A CB 1.404 20.441 19.000 0.062 0.000 1.067 105 A HN 0.488 nan 8.150 nan 0.000 0.489 106 V N 1.151 121.126 119.914 0.101 0.000 2.888 106 V HA 0.750 4.869 4.120 -0.001 0.000 0.309 106 V C -0.770 175.388 176.094 0.107 0.000 1.114 106 V CA -0.096 62.270 62.300 0.109 0.000 0.940 106 V CB 2.501 34.406 31.823 0.137 0.000 1.021 106 V HN 1.010 nan 8.190 nan 0.000 0.426 107 T N 5.419 120.033 114.554 0.100 0.000 2.879 107 T HA 0.541 4.890 4.350 -0.001 0.000 0.290 107 T C -0.936 173.845 174.700 0.134 0.000 0.993 107 T CA -0.352 61.805 62.100 0.094 0.000 0.975 107 T CB 1.545 70.450 68.868 0.062 0.000 0.981 107 T HN 0.564 nan 8.240 nan 0.000 0.439 108 V N 4.214 124.226 119.914 0.163 0.000 2.370 108 V HA 0.384 4.504 4.120 -0.001 0.000 0.279 108 V C -0.130 176.063 176.094 0.166 0.000 1.029 108 V CA -0.943 61.500 62.300 0.239 0.000 0.870 108 V CB 1.016 32.982 31.823 0.240 0.000 0.984 108 V HN 0.825 nan 8.190 nan 0.000 0.451 109 N N 3.785 122.590 118.700 0.174 0.000 2.527 109 N HA 0.689 5.428 4.740 -0.001 0.000 0.236 109 N C 0.293 175.861 175.510 0.097 0.000 0.999 109 N CA -0.077 53.027 53.050 0.089 0.000 0.935 109 N CB 1.658 40.174 38.487 0.047 0.000 1.132 109 N HN 0.910 nan 8.380 nan 0.000 0.511 110 G N 1.015 109.821 108.800 0.010 0.000 2.753 110 G HA2 0.540 4.500 3.960 -0.001 0.000 0.303 110 G HA3 0.540 4.500 3.960 -0.001 0.000 0.303 110 G C -1.293 173.528 174.900 -0.132 0.000 1.242 110 G CA -0.700 44.376 45.100 -0.040 0.000 0.810 110 G HN 0.334 nan 8.290 nan 0.000 0.515 111 R N -0.731 119.712 120.500 -0.095 0.000 2.686 111 R HA 0.479 4.819 4.340 -0.001 0.000 0.286 111 R C -1.651 174.618 176.300 -0.052 0.000 0.969 111 R CA -0.715 55.270 56.100 -0.192 0.000 0.898 111 R CB 2.170 32.248 30.300 -0.371 0.000 1.183 111 R HN 0.415 nan 8.270 nan 0.000 0.456 112 Y N 1.596 121.715 120.300 -0.301 0.000 2.323 112 Y HA 0.377 4.927 4.550 -0.001 0.000 0.331 112 Y C -0.236 175.415 175.900 -0.414 0.000 1.092 112 Y CA -1.138 56.911 58.100 -0.085 0.000 1.150 112 Y CB 0.802 39.302 38.460 0.066 0.000 1.200 112 Y HN 0.385 nan 8.280 nan 0.000 0.472 113 F N 3.875 124.086 119.950 0.435 0.000 2.445 113 F HA 0.400 4.927 4.527 -0.001 0.000 0.348 113 F C -0.897 175.175 175.800 0.453 0.000 1.125 113 F CA -0.834 57.368 58.000 0.336 0.000 0.983 113 F CB 0.641 39.744 39.000 0.173 0.000 1.198 113 F HN 0.182 nan 8.300 nan 0.000 0.436 114 F N 2.067 122.167 119.950 0.250 0.000 2.421 114 F HA 0.442 4.969 4.527 -0.001 0.000 0.337 114 F C 0.246 176.132 175.800 0.143 0.000 1.105 114 F CA -1.194 56.900 58.000 0.157 0.000 1.049 114 F CB 1.427 40.457 39.000 0.050 0.000 1.139 114 F HN 0.402 nan 8.300 nan 0.000 0.479 115 E N 2.942 123.258 120.200 0.193 0.000 2.171 115 E HA 0.617 4.967 4.350 -0.001 0.000 0.271 115 E C -1.208 175.479 176.600 0.146 0.000 0.916 115 E CA -0.882 55.611 56.400 0.155 0.000 0.774 115 E CB 2.492 32.258 29.700 0.110 0.000 1.128 115 E HN 0.406 nan 8.360 nan 0.000 0.403 116 V N 0.093 120.125 119.914 0.197 0.000 2.962 116 V HA 0.669 4.789 4.120 -0.001 0.000 0.313 116 V C -0.593 175.746 176.094 0.408 0.000 1.099 116 V CA -1.109 61.365 62.300 0.290 0.000 0.971 116 V CB 2.155 34.169 31.823 0.318 0.000 1.028 116 V HN 0.651 nan 8.190 nan 0.000 0.430 117 R N 1.444 122.178 120.500 0.390 0.000 2.686 117 R HA 0.546 4.885 4.340 -0.001 0.000 0.286 117 R C -0.560 175.739 176.300 -0.002 0.000 0.969 117 R CA -0.911 55.324 56.100 0.224 0.000 0.898 117 R CB 2.139 32.491 30.300 0.088 0.000 1.183 117 R HN 0.937 nan 8.270 nan 0.000 0.456 118 R N 2.021 122.227 120.500 -0.490 0.000 2.296 118 R HA 0.101 4.441 4.340 -0.001 0.000 0.323 118 R C -0.441 175.627 176.300 -0.387 0.000 1.067 118 R CA 0.308 55.885 56.100 -0.872 0.000 0.946 118 R CB 0.643 30.336 30.300 -1.011 0.000 0.991 118 R HN 0.744 nan 8.270 nan 0.000 0.448 119 T N -0.455 113.925 114.554 -0.289 0.000 2.926 119 T HA 0.298 4.647 4.350 -0.001 0.000 0.289 119 T C 1.342 175.958 174.700 -0.139 0.000 1.054 119 T CA -0.181 61.828 62.100 -0.152 0.000 1.015 119 T CB 1.646 70.473 68.868 -0.069 0.000 1.167 119 T HN 0.534 nan 8.240 nan 0.000 0.526 120 E N 0.260 120.406 120.200 -0.089 0.000 2.219 120 E HA -0.117 4.233 4.350 -0.001 0.000 0.198 120 E C 1.531 178.099 176.600 -0.053 0.000 0.998 120 E CA 1.216 57.575 56.400 -0.068 0.000 0.818 120 E CB -0.645 29.027 29.700 -0.045 0.000 0.741 120 E HN 0.558 nan 8.360 nan 0.000 0.477 121 K N -0.510 119.866 120.400 -0.041 0.000 2.493 121 K HA 0.395 4.714 4.320 -0.001 0.000 0.207 121 K C 0.701 177.293 176.600 -0.014 0.000 1.033 121 K CA 0.423 56.700 56.287 -0.018 0.000 1.161 121 K CB 0.140 32.644 32.500 0.006 0.000 0.873 121 K HN 0.597 nan 8.250 nan 0.000 0.491 122 G N 0.655 109.420 108.800 -0.058 0.000 2.631 122 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.504 122 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.504 122 G C -1.258 173.611 174.900 -0.053 0.000 1.306 122 G CA -1.042 44.027 45.100 -0.052 0.000 0.897 122 G HN 0.200 nan 8.290 nan 0.000 0.520 123 W N 1.190 122.504 121.300 0.023 0.000 2.264 123 W HA 0.542 5.202 4.660 -0.001 0.000 0.331 123 W C 0.811 177.346 176.519 0.026 0.000 1.364 123 W CA 0.204 57.569 57.345 0.032 0.000 1.253 123 W CB 0.717 30.202 29.460 0.041 0.000 1.215 123 W HN 0.350 nan 8.180 nan 0.000 0.561 124 K N 2.385 122.952 120.400 0.278 0.000 2.477 124 K HA 0.637 4.957 4.320 -0.001 0.000 0.255 124 K C -0.719 175.966 176.600 0.143 0.000 0.952 124 K CA -1.111 55.269 56.287 0.155 0.000 0.826 124 K CB 1.814 34.377 32.500 0.105 0.000 1.331 124 K HN 0.408 nan 8.250 nan 0.000 0.437 125 A N 0.894 123.712 122.820 -0.003 0.000 2.362 125 A HA 0.300 4.619 4.320 -0.001 0.000 0.276 125 A C 1.019 178.654 177.584 0.085 0.000 1.153 125 A CA 0.054 52.047 52.037 -0.074 0.000 0.813 125 A CB -0.127 18.532 19.000 -0.569 0.000 1.081 125 A HN 0.770 nan 8.150 nan 0.000 0.507 126 T N -0.191 114.418 114.554 0.091 0.000 3.015 126 T HA 0.274 4.623 4.350 -0.001 0.000 0.250 126 T C 0.673 175.426 174.700 0.089 0.000 1.057 126 T CA 0.277 62.444 62.100 0.111 0.000 1.066 126 T CB -0.019 68.904 68.868 0.091 0.000 0.959 126 T HN 0.712 nan 8.240 nan 0.000 0.488 127 R N -0.366 120.162 120.500 0.046 0.000 2.604 127 R HA 0.492 4.831 4.340 -0.001 0.000 0.270 127 R C -2.509 173.776 176.300 -0.025 0.000 1.052 127 R CA -0.862 55.250 56.100 0.020 0.000 0.902 127 R CB 1.774 32.085 30.300 0.018 0.000 1.233 127 R HN 0.222 nan 8.270 nan 0.000 0.455 128 Y N 2.954 123.113 120.300 -0.236 0.000 2.361 128 Y HA 0.459 5.009 4.550 -0.001 0.000 0.328 128 Y C -1.360 174.368 175.900 -0.287 0.000 1.044 128 Y CA -0.406 57.487 58.100 -0.345 0.000 1.085 128 Y CB 1.699 39.830 38.460 -0.548 0.000 1.194 128 Y HN 0.767 nan 8.280 nan 0.000 0.438 132 F N -0.281 119.702 119.950 0.055 0.000 2.397 132 F HA 0.613 5.140 4.527 -0.001 0.000 0.331 132 F C 0.565 176.354 175.800 -0.018 0.000 1.090 132 F CA -0.593 57.417 58.000 0.017 0.000 1.065 132 F CB 1.314 40.322 39.000 0.012 0.000 1.184 132 F HN 0.181 nan 8.300 nan 0.000 0.499 136 L N 1.326 122.223 121.223 -0.543 0.000 2.578 136 L HA 0.359 4.699 4.340 -0.001 0.000 0.279 136 L C 0.273 177.089 176.870 -0.089 0.000 1.227 136 L CA 0.871 55.564 54.840 -0.244 0.000 0.900 136 L CB 0.247 42.175 42.059 -0.219 0.000 1.144 136 L HN 0.502 nan 8.230 nan 0.000 0.496 137 S N 4.565 120.264 115.700 -0.002 0.000 2.438 137 S HA 0.746 5.215 4.470 -0.001 0.000 0.293 137 S C 0.264 174.887 174.600 0.038 0.000 1.141 137 S CA 0.263 58.469 58.200 0.011 0.000 1.080 137 S CB 0.022 63.235 63.200 0.021 0.000 0.978 137 S HN 1.585 nan 8.310 nan 0.000 0.479 138 G N 2.955 111.772 108.800 0.028 0.000 2.527 138 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.227 138 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.227 138 G C -0.114 174.815 174.900 0.049 0.000 1.291 138 G CA -0.154 44.972 45.100 0.043 0.000 0.904 138 G HN 1.253 nan 8.290 nan 0.000 0.577 139 T N -0.700 113.893 114.554 0.066 0.000 2.900 139 T HA 0.653 5.002 4.350 -0.001 0.000 0.295 139 T C 0.754 175.510 174.700 0.093 0.000 1.044 139 T CA -0.222 61.918 62.100 0.067 0.000 0.995 139 T CB 1.383 70.281 68.868 0.050 0.000 1.072 139 T HN 0.842 nan 8.240 nan 0.000 0.473 140 L N 2.851 124.132 121.223 0.097 0.000 2.700 140 L HA 0.277 4.617 4.340 -0.001 0.000 0.234 140 L C 1.222 178.133 176.870 0.068 0.000 1.156 140 L CA -0.086 54.819 54.840 0.108 0.000 0.946 140 L CB 0.167 42.309 42.059 0.140 0.000 1.216 140 L HN 0.614 nan 8.230 nan 0.000 0.493 141 D N 0.474 120.904 120.400 0.050 0.000 2.182 141 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 141 D C 1.604 177.909 176.300 0.008 0.000 0.986 141 D CA 1.071 55.086 54.000 0.026 0.000 0.847 141 D CB 0.029 40.843 40.800 0.022 0.000 0.942 141 D HN 0.221 nan 8.370 nan 0.000 0.467 142 N N -0.068 118.645 118.700 0.021 0.000 2.515 142 N HA 0.012 4.751 4.740 -0.001 0.000 0.185 142 N C 1.057 176.541 175.510 -0.044 0.000 1.109 142 N CA 0.360 53.411 53.050 0.002 0.000 0.903 142 N CB 0.384 38.892 38.487 0.034 0.000 0.969 142 N HN 0.103 nan 8.380 nan 0.000 0.450 143 A N -0.078 122.712 122.820 -0.050 0.000 2.390 143 A HA 0.162 4.481 4.320 -0.001 0.000 0.232 143 A C 0.840 178.305 177.584 -0.199 0.000 1.233 143 A CA 0.070 52.000 52.037 -0.177 0.000 0.907 143 A CB 0.436 19.422 19.000 -0.023 0.000 0.967 143 A HN 0.041 nan 8.150 nan 0.000 0.512 144 K N 0.000 120.346 120.400 -0.091 0.000 2.780 144 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 144 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 144 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543